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 2ono_1_F DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGQE LGEYGLQAYT EVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.582 177.584 -0.003 0.000 1.274 7 A CA 0.000 52.053 52.037 0.027 0.000 0.836 7 A CB 0.000 19.023 19.000 0.038 0.000 0.831 8 V N 2.937 122.806 119.914 -0.076 0.000 2.495 8 V HA 0.602 4.723 4.120 0.002 0.000 0.298 8 V C -2.057 173.925 176.094 -0.187 0.000 1.031 8 V CA -1.596 60.531 62.300 -0.288 0.000 0.871 8 V CB 1.319 32.964 31.823 -0.297 0.000 0.988 8 V HN 0.810 nan 8.190 nan 0.000 0.432 9 P HA 0.290 nan 4.420 nan 0.000 0.269 9 P C -0.178 177.115 177.300 -0.012 0.000 1.209 9 P CA -0.109 62.942 63.100 -0.081 0.000 0.776 9 P CB 0.469 32.144 31.700 -0.042 0.000 0.876 10 A N 4.549 127.354 122.820 -0.025 0.000 2.524 10 A HA 0.330 4.651 4.320 0.002 0.000 0.250 10 A C -1.716 175.786 177.584 -0.137 0.000 1.078 10 A CA -0.607 51.387 52.037 -0.071 0.000 0.761 10 A CB -1.103 17.860 19.000 -0.062 0.000 1.012 10 A HN 0.427 nan 8.150 nan 0.000 0.500 11 P HA 0.171 nan 4.420 nan 0.000 0.282 11 P C -0.700 176.423 177.300 -0.296 0.000 1.259 11 P CA -0.888 61.966 63.100 -0.410 0.000 0.826 11 P CB 0.723 31.743 31.700 -1.133 0.000 1.064 12 N N 1.715 120.307 118.700 -0.179 0.000 2.402 12 N HA -0.006 4.735 4.740 0.002 0.000 0.259 12 N C 0.945 176.245 175.510 -0.350 0.000 1.167 12 N CA 0.288 53.232 53.050 -0.177 0.000 0.949 12 N CB 0.231 38.701 38.487 -0.029 0.000 1.212 12 N HN 0.269 nan 8.380 nan 0.000 0.493 13 Q N 1.904 121.347 119.800 -0.596 0.000 2.364 13 Q HA -0.115 4.226 4.340 0.002 0.000 0.209 13 Q C -0.192 175.398 176.000 -0.683 0.000 0.977 13 Q CA 1.072 56.157 55.803 -1.198 0.000 0.885 13 Q CB 0.220 28.394 28.738 -0.940 0.000 0.941 13 Q HN 0.660 nan 8.270 nan 0.000 0.464 14 Q N 0.585 120.201 119.800 -0.307 0.000 3.075 14 Q HA 0.225 4.566 4.340 0.002 0.000 0.318 14 Q C -2.431 173.547 176.000 -0.036 0.000 0.907 14 Q CA -1.437 54.288 55.803 -0.130 0.000 0.882 14 Q CB 1.303 29.975 28.738 -0.111 0.000 1.386 14 Q HN 0.081 nan 8.270 nan 0.000 0.408 15 P HA -0.097 nan 4.420 nan 0.000 0.268 15 P C -0.287 177.108 177.300 0.159 0.000 1.204 15 P CA 0.076 63.291 63.100 0.191 0.000 0.768 15 P CB 0.937 32.816 31.700 0.298 0.000 0.842 16 E N 1.814 122.092 120.200 0.130 0.000 2.373 16 E HA 0.182 4.532 4.350 0.002 0.000 0.267 16 E C -0.764 175.736 176.600 -0.167 0.000 1.032 16 E CA -0.610 55.705 56.400 -0.141 0.000 0.889 16 E CB 0.594 30.068 29.700 -0.377 0.000 0.984 16 E HN 0.141 nan 8.360 nan 0.000 0.425 17 V N 6.100 125.833 119.914 -0.301 0.000 2.383 17 V HA 0.114 4.235 4.120 0.002 0.000 0.275 17 V C 0.052 175.911 176.094 -0.391 0.000 1.036 17 V CA -0.073 62.123 62.300 -0.173 0.000 0.889 17 V CB 0.670 32.425 31.823 -0.114 0.000 0.985 17 V HN 0.717 nan 8.190 nan 0.000 0.459 18 F N 1.806 121.773 119.950 0.029 0.000 2.717 18 F HA 0.265 4.793 4.527 0.002 0.000 0.297 18 F C 0.911 176.617 175.800 -0.156 0.000 1.113 18 F CA -0.054 57.935 58.000 -0.017 0.000 1.319 18 F CB 0.447 39.497 39.000 0.083 0.000 1.097 18 F HN 0.408 nan 8.300 nan 0.000 0.595 19 C N 1.608 120.877 119.300 -0.051 0.000 2.482 19 C HA 0.455 4.916 4.460 0.002 0.000 0.317 19 C C 0.217 174.991 174.990 -0.360 0.000 1.197 19 C CA -0.939 57.798 59.018 -0.468 0.000 1.432 19 C CB 0.960 28.346 27.740 -0.591 0.000 2.062 19 C HN 0.533 nan 8.230 nan 0.000 0.471 20 N N 0.813 119.261 118.700 -0.421 0.000 2.361 20 N HA 0.059 4.800 4.740 0.002 0.000 0.253 20 N C -0.500 174.914 175.510 -0.160 0.000 1.413 20 N CA -0.237 52.671 53.050 -0.237 0.000 0.821 20 N CB 0.135 38.502 38.487 -0.199 0.000 1.380 20 N HN 0.831 nan 8.380 nan 0.000 0.493 21 Q N -0.029 119.699 119.800 -0.120 0.000 3.226 21 Q HA 0.591 4.932 4.340 0.002 0.000 0.276 21 Q C -0.613 175.699 176.000 0.521 0.000 1.029 21 Q CA -0.891 55.030 55.803 0.196 0.000 0.854 21 Q CB 1.839 30.756 28.738 0.299 0.000 1.567 21 Q HN 0.114 nan 8.270 nan 0.000 0.481 22 I N 1.364 122.247 120.570 0.521 0.000 2.331 22 I HA 0.198 4.369 4.170 0.002 0.000 0.292 22 I C -0.984 175.360 176.117 0.378 0.000 0.998 22 I CA -0.317 61.229 61.300 0.409 0.000 1.267 22 I CB 0.636 38.761 38.000 0.208 0.000 1.386 22 I HN 0.366 nan 8.210 nan 0.000 0.476 23 F N 8.526 128.427 119.950 -0.081 0.000 2.350 23 F HA 0.546 5.074 4.527 0.001 0.000 0.365 23 F C -0.382 175.213 175.800 -0.341 0.000 1.122 23 F CA -0.483 57.185 58.000 -0.553 0.000 1.139 23 F CB 0.291 38.784 39.000 -0.845 0.000 1.220 23 F HN 0.176 nan 8.300 nan 0.000 0.499 24 I N 5.843 126.040 120.570 -0.623 0.000 2.534 24 I HA 0.168 4.339 4.170 0.002 0.000 0.288 24 I C -0.286 175.509 176.117 -0.535 0.000 1.077 24 I CA -0.941 60.020 61.300 -0.565 0.000 1.051 24 I CB 1.717 39.356 38.000 -0.602 0.000 1.234 24 I HN 0.485 nan 8.210 nan 0.000 0.425 25 N N 5.310 123.721 118.700 -0.482 0.000 2.727 25 N HA -0.236 4.505 4.740 0.002 0.000 0.249 25 N C -0.022 175.200 175.510 -0.480 0.000 1.048 25 N CA 1.112 53.942 53.050 -0.366 0.000 0.714 25 N CB -0.945 37.424 38.487 -0.196 0.000 0.959 25 N HN 0.910 nan 8.380 nan 0.000 0.544 26 N N -1.222 116.912 118.700 -0.943 0.000 2.747 26 N HA -0.218 4.523 4.740 0.002 0.000 0.249 26 N C -0.861 174.226 175.510 -0.705 0.000 1.107 26 N CA 0.981 53.424 53.050 -1.011 0.000 0.707 26 N CB -0.413 37.900 38.487 -0.290 0.000 1.054 26 N HN 0.585 nan 8.380 nan 0.000 0.555 27 E N -0.732 118.986 120.200 -0.804 0.000 2.288 27 E HA 0.336 4.687 4.350 0.002 0.000 0.268 27 E C -1.040 175.424 176.600 -0.226 0.000 0.885 27 E CA -0.614 55.597 56.400 -0.315 0.000 0.767 27 E CB 1.256 30.948 29.700 -0.013 0.000 1.220 27 E HN 0.136 nan 8.360 nan 0.000 0.427 28 W N 2.591 123.988 121.300 0.161 0.000 2.314 28 W HA 0.289 4.949 4.660 0.001 0.000 0.310 28 W C 0.320 176.891 176.519 0.085 0.000 1.075 28 W CA -0.433 57.045 57.345 0.222 0.000 1.253 28 W CB 0.791 30.355 29.460 0.174 0.000 1.238 28 W HN 0.314 nan 8.180 nan 0.000 0.440 29 H N 1.713 120.958 119.070 0.291 0.000 2.670 29 H HA 0.260 4.817 4.556 0.001 0.000 0.361 29 H C -0.634 174.792 175.328 0.164 0.000 1.169 29 H CA -1.093 55.054 56.048 0.166 0.000 1.198 29 H CB 1.995 31.807 29.762 0.083 0.000 1.700 29 H HN 0.194 nan 8.280 nan 0.000 0.542 30 D N 0.633 121.165 120.400 0.221 0.000 2.264 30 D HA 0.279 4.920 4.640 0.002 0.000 0.249 30 D C 0.134 176.521 176.300 0.145 0.000 1.070 30 D CA -0.447 53.642 54.000 0.149 0.000 0.912 30 D CB 1.592 42.448 40.800 0.094 0.000 1.193 30 D HN 0.584 nan 8.370 nan 0.000 0.427 31 A N 1.393 124.282 122.820 0.115 0.000 2.483 31 A HA 0.078 4.399 4.320 0.002 0.000 0.238 31 A C 1.596 179.234 177.584 0.089 0.000 1.070 31 A CA -0.408 51.690 52.037 0.102 0.000 0.770 31 A CB 0.343 19.402 19.000 0.097 0.000 1.008 31 A HN 0.455 nan 8.150 nan 0.000 0.497 32 V N 2.323 122.285 119.914 0.079 0.000 2.380 32 V HA -0.276 3.845 4.120 0.002 0.000 0.251 32 V C 2.778 178.910 176.094 0.063 0.000 1.063 32 V CA 2.871 65.212 62.300 0.068 0.000 1.055 32 V CB -0.873 30.984 31.823 0.057 0.000 0.657 32 V HN 1.151 nan 8.190 nan 0.000 0.455 33 S N -1.130 114.610 115.700 0.067 0.000 2.481 33 S HA -0.148 4.323 4.470 0.002 0.000 0.231 33 S C 1.354 175.994 174.600 0.066 0.000 0.996 33 S CA 0.518 58.757 58.200 0.066 0.000 0.942 33 S CB -0.070 63.176 63.200 0.076 0.000 0.768 33 S HN 0.510 nan 8.310 nan 0.000 0.520 34 R N -0.305 120.237 120.500 0.069 0.000 3.922 34 R HA -0.097 4.244 4.340 0.002 0.000 0.447 34 R C -0.590 175.750 176.300 0.068 0.000 1.035 34 R CA 1.354 57.491 56.100 0.063 0.000 1.289 34 R CB -2.438 27.892 30.300 0.051 0.000 1.906 34 R HN 0.593 nan 8.270 nan 0.000 0.540 35 K N 1.539 121.992 120.400 0.087 0.000 2.326 35 K HA 0.293 4.614 4.320 0.002 0.000 0.275 35 K C 0.832 177.502 176.600 0.117 0.000 1.018 35 K CA 0.737 57.091 56.287 0.111 0.000 0.962 35 K CB 0.778 33.365 32.500 0.146 0.000 0.953 35 K HN 0.308 nan 8.250 nan 0.000 0.475 36 T N -0.848 113.775 114.554 0.115 0.000 2.901 36 T HA 0.699 5.050 4.350 0.002 0.000 0.293 36 T C -0.757 174.044 174.700 0.168 0.000 1.084 36 T CA -1.022 61.112 62.100 0.058 0.000 1.008 36 T CB 0.776 69.615 68.868 -0.048 0.000 1.170 36 T HN 0.454 nan 8.240 nan 0.000 0.509 37 F N -1.098 118.884 119.950 0.054 0.000 2.603 37 F HA 0.882 5.410 4.527 0.002 0.000 0.317 37 F C -3.071 172.775 175.800 0.078 0.000 1.066 37 F CA -3.086 54.991 58.000 0.127 0.000 0.941 37 F CB 1.132 40.270 39.000 0.229 0.000 1.291 37 F HN 0.396 nan 8.300 nan 0.000 0.472 38 P HA 0.162 nan 4.420 nan 0.000 0.285 38 P C -0.810 176.629 177.300 0.231 0.000 1.259 38 P CA -0.076 63.113 63.100 0.148 0.000 0.794 38 P CB 1.774 33.559 31.700 0.142 0.000 0.940 39 T N 2.255 116.866 114.554 0.094 0.000 2.794 39 T HA 0.428 4.779 4.350 0.002 0.000 0.280 39 T C -0.597 174.148 174.700 0.074 0.000 0.987 39 T CA -0.483 61.689 62.100 0.119 0.000 0.993 39 T CB 0.307 69.213 68.868 0.064 0.000 0.939 39 T HN 0.077 nan 8.240 nan 0.000 0.449 40 V N 5.513 125.475 119.914 0.080 0.000 2.581 40 V HA 0.432 4.553 4.120 0.002 0.000 0.303 40 V C 0.397 176.517 176.094 0.044 0.000 1.041 40 V CA -1.191 61.146 62.300 0.062 0.000 0.907 40 V CB 1.819 33.697 31.823 0.091 0.000 0.994 40 V HN 0.950 nan 8.190 nan 0.000 0.442 41 N N 5.229 123.941 118.700 0.020 0.000 2.405 41 N HA 0.192 4.933 4.740 0.002 0.000 0.260 41 N C -1.559 173.923 175.510 -0.047 0.000 1.152 41 N CA -1.302 51.745 53.050 -0.004 0.000 0.948 41 N CB 1.280 39.767 38.487 -0.000 0.000 1.111 41 N HN 0.425 nan 8.380 nan 0.000 0.485 42 P HA -0.037 nan 4.420 nan 0.000 0.229 42 P C 0.469 177.524 177.300 -0.408 0.000 1.160 42 P CA 0.813 63.866 63.100 -0.078 0.000 0.777 42 P CB 0.392 32.095 31.700 0.004 0.000 0.814 43 S N -0.657 114.897 115.700 -0.242 0.000 2.470 43 S HA -0.027 4.444 4.470 0.002 0.000 0.225 43 S C 1.781 176.354 174.600 -0.044 0.000 1.006 43 S CA 1.700 59.827 58.200 -0.122 0.000 0.934 43 S CB -0.511 62.732 63.200 0.071 0.000 0.778 43 S HN 0.437 nan 8.310 nan 0.000 0.517 44 T N -3.253 111.217 114.554 -0.140 0.000 2.964 44 T HA 0.446 4.797 4.350 0.002 0.000 0.249 44 T C 1.505 176.070 174.700 -0.226 0.000 1.000 44 T CA 0.808 62.834 62.100 -0.124 0.000 0.992 44 T CB 0.256 69.093 68.868 -0.053 0.000 1.087 44 T HN 0.464 nan 8.240 nan 0.000 0.489 45 G N 1.662 110.282 108.800 -0.300 0.000 2.159 45 G HA2 -0.196 3.765 3.960 0.002 0.000 0.256 45 G HA3 -0.196 3.765 3.960 0.002 0.000 0.256 45 G C -0.188 174.677 174.900 -0.058 0.000 0.977 45 G CA 0.070 45.036 45.100 -0.224 0.000 0.652 45 G HN 0.616 nan 8.290 nan 0.000 0.531 46 E N -0.091 120.077 120.200 -0.052 0.000 2.349 46 E HA 0.438 4.789 4.350 0.002 0.000 0.265 46 E C 0.612 177.214 176.600 0.003 0.000 1.064 46 E CA -0.574 55.815 56.400 -0.019 0.000 0.886 46 E CB 1.930 31.617 29.700 -0.021 0.000 1.036 46 E HN 0.136 nan 8.360 nan 0.000 0.413 47 V N 3.822 123.742 119.914 0.009 0.000 2.508 47 V HA 0.018 4.139 4.120 0.002 0.000 0.281 47 V C 1.592 177.686 176.094 0.000 0.000 1.041 47 V CA 0.266 62.575 62.300 0.015 0.000 1.016 47 V CB 0.440 32.272 31.823 0.015 0.000 0.984 47 V HN 0.636 nan 8.190 nan 0.000 0.478 48 I N 3.630 124.201 120.570 0.001 0.000 2.296 48 I HA 0.038 4.209 4.170 0.002 0.000 0.242 48 I C 0.982 177.079 176.117 -0.034 0.000 1.087 48 I CA 1.363 62.656 61.300 -0.012 0.000 1.393 48 I CB 0.338 38.336 38.000 -0.003 0.000 1.093 48 I HN 0.885 nan 8.210 nan 0.000 0.421 49 C N -1.997 117.275 119.300 -0.045 0.000 3.259 49 C HA 0.508 4.969 4.460 0.002 0.000 0.344 49 C C -0.824 174.101 174.990 -0.108 0.000 1.401 49 C CA -1.138 57.835 59.018 -0.076 0.000 1.219 49 C CB 1.068 28.751 27.740 -0.095 0.000 1.521 49 C HN 0.187 nan 8.230 nan 0.000 0.455 50 Q N 0.427 120.149 119.800 -0.130 0.000 2.299 50 Q HA 0.781 5.122 4.340 0.002 0.000 0.246 50 Q C -0.602 175.218 176.000 -0.301 0.000 0.935 50 Q CA -0.080 55.612 55.803 -0.184 0.000 0.887 50 Q CB 1.419 30.086 28.738 -0.119 0.000 1.223 50 Q HN 0.781 nan 8.270 nan 0.000 0.439 51 V N 1.722 121.307 119.914 -0.548 0.000 2.841 51 V HA 0.690 4.811 4.120 0.002 0.000 0.310 51 V C -0.705 175.030 176.094 -0.598 0.000 1.090 51 V CA -1.275 60.634 62.300 -0.652 0.000 0.930 51 V CB 1.889 33.152 31.823 -0.932 0.000 1.014 51 V HN 0.936 nan 8.190 nan 0.000 0.425 52 A N 2.408 125.088 122.820 -0.234 0.000 2.567 52 A HA 0.181 4.502 4.320 0.002 0.000 0.240 52 A C 0.410 178.038 177.584 0.075 0.000 1.053 52 A CA 0.334 52.348 52.037 -0.038 0.000 0.755 52 A CB -0.098 18.942 19.000 0.067 0.000 0.978 52 A HN 0.936 nan 8.150 nan 0.000 0.507 53 E N 2.819 123.110 120.200 0.151 0.000 1.998 53 E HA 0.373 4.724 4.350 0.002 0.000 0.257 53 E C 0.618 177.285 176.600 0.112 0.000 1.038 53 E CA -0.258 56.263 56.400 0.202 0.000 0.869 53 E CB 0.030 29.886 29.700 0.260 0.000 1.135 53 E HN 0.802 nan 8.360 nan 0.000 0.430 54 G N 3.275 112.125 108.800 0.084 0.000 2.442 54 G HA2 0.073 4.034 3.960 0.002 0.000 0.249 54 G HA3 0.073 4.034 3.960 0.002 0.000 0.249 54 G C -0.391 174.545 174.900 0.061 0.000 1.263 54 G CA -0.246 44.897 45.100 0.072 0.000 0.846 54 G HN 0.551 nan 8.290 nan 0.000 0.555 55 D N -0.080 120.359 120.400 0.066 0.000 2.732 55 D HA 0.212 4.853 4.640 0.002 0.000 0.292 55 D C 1.097 177.431 176.300 0.058 0.000 1.135 55 D CA -0.822 53.218 54.000 0.066 0.000 1.071 55 D CB 1.882 42.726 40.800 0.073 0.000 1.457 55 D HN 0.272 nan 8.370 nan 0.000 0.547 56 K N 0.439 120.872 120.400 0.055 0.000 2.089 56 K HA -0.220 4.101 4.320 0.002 0.000 0.210 56 K C 1.465 178.102 176.600 0.061 0.000 1.048 56 K CA 1.627 57.950 56.287 0.060 0.000 0.926 56 K CB 0.006 32.528 32.500 0.036 0.000 0.714 56 K HN 0.380 nan 8.250 nan 0.000 0.448 57 E N 0.129 120.357 120.200 0.048 0.000 2.130 57 E HA -0.195 4.156 4.350 0.002 0.000 0.196 57 E C 1.685 178.308 176.600 0.038 0.000 0.998 57 E CA 1.563 57.989 56.400 0.043 0.000 0.806 57 E CB 0.033 29.758 29.700 0.040 0.000 0.738 57 E HN 0.425 nan 8.360 nan 0.000 0.459 58 D N -0.191 120.231 120.400 0.037 0.000 2.162 58 D HA -0.078 4.563 4.640 0.002 0.000 0.203 58 D C 2.063 178.364 176.300 0.001 0.000 0.967 58 D CA 0.621 54.630 54.000 0.015 0.000 0.840 58 D CB 0.197 41.016 40.800 0.032 0.000 0.972 58 D HN 0.063 nan 8.370 nan 0.000 0.482 59 V N 2.033 121.965 119.914 0.030 0.000 2.427 59 V HA -0.192 3.929 4.120 0.002 0.000 0.248 59 V C 1.937 178.047 176.094 0.028 0.000 1.051 59 V CA 1.543 63.861 62.300 0.030 0.000 1.048 59 V CB -0.353 31.515 31.823 0.074 0.000 0.666 59 V HN 0.034 nan 8.190 nan 0.000 0.456 60 D N 0.111 120.570 120.400 0.098 0.000 2.097 60 D HA -0.148 4.493 4.640 0.002 0.000 0.197 60 D C 2.223 178.538 176.300 0.026 0.000 0.984 60 D CA 1.186 55.279 54.000 0.155 0.000 0.826 60 D CB -0.150 40.746 40.800 0.161 0.000 0.973 60 D HN 0.372 nan 8.370 nan 0.000 0.460 61 K N 0.706 121.099 120.400 -0.010 0.000 2.020 61 K HA -0.149 4.172 4.320 0.002 0.000 0.212 61 K C 2.127 178.662 176.600 -0.108 0.000 1.050 61 K CA 1.587 57.836 56.287 -0.063 0.000 0.929 61 K CB -0.204 32.237 32.500 -0.098 0.000 0.714 61 K HN 0.038 nan 8.250 nan 0.000 0.443 62 A N 0.513 123.262 122.820 -0.120 0.000 1.908 62 A HA -0.147 4.174 4.320 0.002 0.000 0.218 62 A C 2.328 179.825 177.584 -0.145 0.000 1.181 62 A CA 1.697 53.650 52.037 -0.140 0.000 0.627 62 A CB -0.688 18.245 19.000 -0.112 0.000 0.818 62 A HN 0.121 nan 8.150 nan 0.000 0.445 63 V N 0.196 120.004 119.914 -0.177 0.000 2.427 63 V HA -0.248 3.873 4.120 0.002 0.000 0.248 63 V C 2.419 178.417 176.094 -0.161 0.000 1.051 63 V CA 2.259 64.400 62.300 -0.265 0.000 1.048 63 V CB -0.604 30.840 31.823 -0.632 0.000 0.666 63 V HN 0.538 nan 8.190 nan 0.000 0.456 64 K N 0.251 120.592 120.400 -0.098 0.000 2.103 64 K HA -0.014 4.307 4.320 0.002 0.000 0.204 64 K C 2.309 178.881 176.600 -0.046 0.000 1.052 64 K CA 1.285 57.546 56.287 -0.045 0.000 0.945 64 K CB -0.329 32.162 32.500 -0.015 0.000 0.722 64 K HN 0.457 nan 8.250 nan 0.000 0.443 65 A N 1.753 124.527 122.820 -0.076 0.000 1.933 65 A HA -0.087 4.234 4.320 0.002 0.000 0.218 65 A C 2.383 179.928 177.584 -0.066 0.000 1.175 65 A CA 1.778 53.765 52.037 -0.083 0.000 0.628 65 A CB -0.522 18.396 19.000 -0.136 0.000 0.814 65 A HN 0.313 nan 8.150 nan 0.000 0.444 66 A N -0.075 122.698 122.820 -0.077 0.000 1.873 66 A HA -0.100 4.221 4.320 0.002 0.000 0.215 66 A C 2.160 179.756 177.584 0.020 0.000 1.186 66 A CA 2.012 54.017 52.037 -0.053 0.000 0.616 66 A CB -0.473 18.473 19.000 -0.090 0.000 0.823 66 A HN 0.449 nan 8.150 nan 0.000 0.442 67 R N 0.542 121.044 120.500 0.003 0.000 2.103 67 R HA -0.122 4.219 4.340 0.002 0.000 0.242 67 R C 2.040 178.412 176.300 0.119 0.000 1.142 67 R CA 2.190 58.330 56.100 0.066 0.000 0.960 67 R CB -1.020 29.297 30.300 0.028 0.000 0.858 67 R HN 0.402 nan 8.270 nan 0.000 0.439 68 A N -0.084 122.775 122.820 0.064 0.000 1.933 68 A HA 0.003 4.324 4.320 0.002 0.000 0.218 68 A C 2.276 179.914 177.584 0.089 0.000 1.175 68 A CA 1.706 53.780 52.037 0.062 0.000 0.628 68 A CB -0.859 18.155 19.000 0.023 0.000 0.814 68 A HN 0.497 nan 8.150 nan 0.000 0.444 69 A N -2.490 120.391 122.820 0.101 0.000 2.167 69 A HA 0.229 4.550 4.320 0.002 0.000 0.214 69 A C 1.609 179.345 177.584 0.252 0.000 1.151 69 A CA 0.846 52.962 52.037 0.131 0.000 0.735 69 A CB -0.471 18.560 19.000 0.052 0.000 0.802 69 A HN 0.549 nan 8.150 nan 0.000 0.467 70 F N 0.164 120.182 119.950 0.113 0.000 2.727 70 F HA 0.219 4.747 4.527 0.002 0.000 0.302 70 F C 0.592 176.456 175.800 0.106 0.000 1.097 70 F CA -0.167 57.923 58.000 0.150 0.000 1.330 70 F CB 0.245 39.317 39.000 0.120 0.000 1.084 70 F HN 0.070 nan 8.300 nan 0.000 0.578 71 Q N 1.684 121.550 119.800 0.110 0.000 2.330 71 Q HA 0.053 4.393 4.340 0.002 0.000 0.279 71 Q C -0.261 175.710 176.000 -0.049 0.000 1.024 71 Q CA -0.103 55.726 55.803 0.044 0.000 0.900 71 Q CB 0.764 29.538 28.738 0.059 0.000 1.221 71 Q HN 0.247 nan 8.270 nan 0.000 0.396 72 L N 1.669 122.856 121.223 -0.060 0.000 2.540 72 L HA 0.149 4.490 4.340 0.002 0.000 0.276 72 L C 1.273 178.118 176.870 -0.040 0.000 1.212 72 L CA 2.157 56.949 54.840 -0.079 0.000 0.893 72 L CB 0.108 42.139 42.059 -0.047 0.000 1.138 72 L HN 0.920 nan 8.230 nan 0.000 0.491 73 G N 1.884 110.656 108.800 -0.046 0.000 2.195 73 G HA2 -0.278 3.683 3.960 0.002 0.000 0.246 73 G HA3 -0.278 3.683 3.960 0.002 0.000 0.246 73 G C 0.359 175.258 174.900 -0.002 0.000 0.984 73 G CA 0.314 45.403 45.100 -0.019 0.000 0.633 73 G HN 1.103 nan 8.290 nan 0.000 0.525 74 S N 0.916 116.616 115.700 0.001 0.000 2.584 74 S HA 0.542 5.013 4.470 0.002 0.000 0.270 74 S C -0.389 174.250 174.600 0.066 0.000 1.346 74 S CA -0.130 58.096 58.200 0.043 0.000 1.018 74 S CB 1.882 65.124 63.200 0.069 0.000 0.899 74 S HN 0.023 nan 8.310 nan 0.000 0.542 75 P HA -0.146 nan 4.420 nan 0.000 0.216 75 P C 1.358 178.775 177.300 0.194 0.000 1.157 75 P CA 1.457 64.635 63.100 0.131 0.000 0.880 75 P CB -0.225 31.563 31.700 0.147 0.000 0.791 76 W N 0.246 121.556 121.300 0.017 0.000 2.363 76 W HA -0.161 4.500 4.660 0.002 0.000 0.296 76 W C 1.755 178.269 176.519 -0.008 0.000 1.212 76 W CA 0.757 58.118 57.345 0.027 0.000 1.260 76 W CB -0.085 29.411 29.460 0.060 0.000 1.131 76 W HN -0.130 nan 8.180 nan 0.000 0.530 77 R N 0.181 120.654 120.500 -0.045 0.000 2.093 77 R HA -0.011 4.330 4.340 0.002 0.000 0.224 77 R C 2.124 178.327 176.300 -0.162 0.000 1.101 77 R CA 0.911 56.881 56.100 -0.216 0.000 0.979 77 R CB -0.669 29.492 30.300 -0.231 0.000 0.877 77 R HN 0.309 nan 8.270 nan 0.000 0.441 78 R N 0.073 120.526 120.500 -0.078 0.000 2.127 78 R HA 0.135 4.476 4.340 0.002 0.000 0.217 78 R C 1.254 177.526 176.300 -0.047 0.000 1.074 78 R CA -0.103 55.966 56.100 -0.051 0.000 0.991 78 R CB -0.150 30.141 30.300 -0.016 0.000 0.895 78 R HN 0.118 nan 8.270 nan 0.000 0.450 79 M N 2.440 122.017 119.600 -0.038 0.000 2.240 79 M HA -0.091 4.390 4.480 0.002 0.000 0.346 79 M C -0.807 175.463 176.300 -0.050 0.000 1.236 79 M CA 0.645 55.944 55.300 -0.001 0.000 0.986 79 M CB 0.494 33.104 32.600 0.016 0.000 1.786 79 M HN -0.057 nan 8.290 nan 0.000 0.457 80 D N 4.199 124.610 120.400 0.018 0.000 2.414 80 D HA 0.144 4.784 4.640 0.002 0.000 0.242 80 D C 0.857 177.151 176.300 -0.010 0.000 1.129 80 D CA 0.606 54.609 54.000 0.005 0.000 0.885 80 D CB 1.221 42.037 40.800 0.026 0.000 1.198 80 D HN 0.777 nan 8.370 nan 0.000 0.437 81 A N 2.408 125.213 122.820 -0.025 0.000 1.948 81 A HA -0.231 4.090 4.320 0.002 0.000 0.220 81 A C 2.110 179.706 177.584 0.020 0.000 1.177 81 A CA 2.246 54.269 52.037 -0.024 0.000 0.636 81 A CB -0.614 18.397 19.000 0.018 0.000 0.815 81 A HN 0.603 nan 8.150 nan 0.000 0.449 82 S N -1.021 114.706 115.700 0.045 0.000 2.399 82 S HA -0.259 4.212 4.470 0.002 0.000 0.231 82 S C 1.862 176.522 174.600 0.101 0.000 1.022 82 S CA 1.619 59.857 58.200 0.062 0.000 0.983 82 S CB -0.661 62.569 63.200 0.050 0.000 0.803 82 S HN 0.758 nan 8.310 nan 0.000 0.480 83 H N 1.961 121.020 119.070 -0.020 0.000 2.436 83 H HA 0.249 4.806 4.556 0.002 0.000 0.294 83 H C 2.195 177.516 175.328 -0.012 0.000 1.048 83 H CA 1.225 57.261 56.048 -0.021 0.000 1.353 83 H CB -0.228 29.516 29.762 -0.030 0.000 1.414 83 H HN 0.327 nan 8.280 nan 0.000 0.536 84 R N -0.503 119.952 120.500 -0.075 0.000 2.117 84 R HA -0.104 4.237 4.340 0.002 0.000 0.243 84 R C 2.440 178.766 176.300 0.043 0.000 1.143 84 R CA 1.182 57.243 56.100 -0.064 0.000 0.968 84 R CB -0.604 29.639 30.300 -0.096 0.000 0.863 84 R HN 0.447 nan 8.270 nan 0.000 0.444 85 G N 1.084 109.917 108.800 0.056 0.000 2.402 85 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 85 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 85 G C 1.416 176.358 174.900 0.069 0.000 1.162 85 G CA 0.087 45.239 45.100 0.088 0.000 0.777 85 G HN 0.138 nan 8.290 nan 0.000 0.539 86 R N 0.197 120.727 120.500 0.050 0.000 2.103 86 R HA -0.000 4.340 4.340 0.002 0.000 0.242 86 R C 2.588 178.880 176.300 -0.013 0.000 1.142 86 R CA 0.736 56.869 56.100 0.055 0.000 0.960 86 R CB -1.067 29.330 30.300 0.162 0.000 0.858 86 R HN 0.391 nan 8.270 nan 0.000 0.439 87 L N 0.374 121.503 121.223 -0.156 0.000 2.056 87 L HA -0.128 4.213 4.340 0.002 0.000 0.207 87 L C 2.539 179.437 176.870 0.048 0.000 1.078 87 L CA 0.883 55.526 54.840 -0.329 0.000 0.749 87 L CB -0.375 41.138 42.059 -0.910 0.000 0.901 87 L HN 0.123 nan 8.230 nan 0.000 0.433 88 L N -0.345 121.016 121.223 0.231 0.000 2.083 88 L HA -0.231 4.110 4.340 0.002 0.000 0.209 88 L C 2.324 179.325 176.870 0.218 0.000 1.083 88 L CA 1.082 56.119 54.840 0.330 0.000 0.752 88 L CB -0.443 41.787 42.059 0.285 0.000 0.899 88 L HN 0.373 nan 8.230 nan 0.000 0.433 89 N N -0.404 118.385 118.700 0.148 0.000 2.300 89 N HA -0.150 4.591 4.740 0.002 0.000 0.179 89 N C 1.918 177.493 175.510 0.108 0.000 1.016 89 N CA 0.665 53.785 53.050 0.118 0.000 0.876 89 N CB -0.018 38.522 38.487 0.089 0.000 0.979 89 N HN 0.164 nan 8.380 nan 0.000 0.432 90 R N 1.508 122.066 120.500 0.096 0.000 2.070 90 R HA -0.054 4.287 4.340 0.002 0.000 0.233 90 R C 2.104 178.480 176.300 0.126 0.000 1.137 90 R CA 0.975 57.127 56.100 0.087 0.000 0.945 90 R CB -1.005 29.323 30.300 0.047 0.000 0.845 90 R HN 0.140 nan 8.270 nan 0.000 0.430 91 L N 0.407 121.748 121.223 0.197 0.000 2.042 91 L HA -0.051 4.290 4.340 0.002 0.000 0.210 91 L C 2.108 179.065 176.870 0.144 0.000 1.076 91 L CA 2.332 57.300 54.840 0.214 0.000 0.749 91 L CB -1.110 41.139 42.059 0.316 0.000 0.893 91 L HN 0.305 nan 8.230 nan 0.000 0.432 92 A N -0.871 122.033 122.820 0.141 0.000 1.877 92 A HA -0.217 4.104 4.320 0.002 0.000 0.216 92 A C 2.034 179.675 177.584 0.096 0.000 1.186 92 A CA 1.789 53.895 52.037 0.115 0.000 0.620 92 A CB -0.876 18.196 19.000 0.120 0.000 0.822 92 A HN 0.546 nan 8.150 nan 0.000 0.443 93 D N 0.141 120.596 120.400 0.093 0.000 2.116 93 D HA -0.155 4.486 4.640 0.002 0.000 0.193 93 D C 1.955 178.304 176.300 0.082 0.000 0.998 93 D CA 1.294 55.342 54.000 0.079 0.000 0.836 93 D CB -0.344 40.499 40.800 0.073 0.000 0.951 93 D HN 0.463 nan 8.370 nan 0.000 0.449 94 L N 0.451 121.727 121.223 0.089 0.000 2.093 94 L HA -0.106 4.235 4.340 0.002 0.000 0.208 94 L C 2.589 179.526 176.870 0.111 0.000 1.085 94 L CA 0.529 55.423 54.840 0.090 0.000 0.755 94 L CB -0.252 41.856 42.059 0.081 0.000 0.904 94 L HN 0.018 nan 8.230 nan 0.000 0.435 95 I N -0.101 120.535 120.570 0.110 0.000 2.226 95 I HA -0.314 3.857 4.170 0.002 0.000 0.245 95 I C 2.586 178.766 176.117 0.106 0.000 1.100 95 I CA 1.432 62.806 61.300 0.125 0.000 1.374 95 I CB -0.254 37.806 38.000 0.099 0.000 1.057 95 I HN 0.329 nan 8.210 nan 0.000 0.413 96 E N 1.231 121.478 120.200 0.078 0.000 2.118 96 E HA -0.287 4.064 4.350 0.002 0.000 0.195 96 E C 2.377 179.027 176.600 0.084 0.000 0.992 96 E CA 1.134 57.567 56.400 0.056 0.000 0.804 96 E CB -0.064 29.666 29.700 0.049 0.000 0.741 96 E HN 0.266 nan 8.360 nan 0.000 0.458 97 R N 0.182 120.741 120.500 0.097 0.000 2.152 97 R HA -0.128 4.213 4.340 0.002 0.000 0.232 97 R C 0.312 176.692 176.300 0.134 0.000 1.117 97 R CA 1.677 57.840 56.100 0.104 0.000 0.981 97 R CB 0.120 30.475 30.300 0.090 0.000 0.870 97 R HN 0.126 nan 8.270 nan 0.000 0.451 98 D N -0.330 120.173 120.400 0.171 0.000 2.424 98 D HA 0.037 4.678 4.640 0.002 0.000 0.220 98 D C 1.118 177.554 176.300 0.225 0.000 1.150 98 D CA -0.110 54.030 54.000 0.234 0.000 0.831 98 D CB 0.198 41.218 40.800 0.368 0.000 0.981 98 D HN 0.203 nan 8.370 nan 0.000 0.500 99 R N 0.532 121.128 120.500 0.160 0.000 2.096 99 R HA -0.144 4.197 4.340 0.002 0.000 0.240 99 R C 1.366 177.795 176.300 0.216 0.000 1.139 99 R CA 1.652 57.805 56.100 0.088 0.000 0.952 99 R CB -0.067 30.203 30.300 -0.050 0.000 0.854 99 R HN 0.002 nan 8.270 nan 0.000 0.436 100 T N 0.014 114.798 114.554 0.383 0.000 2.746 100 T HA -0.197 4.154 4.350 0.002 0.000 0.267 100 T C 1.359 176.305 174.700 0.409 0.000 1.039 100 T CA 1.546 63.961 62.100 0.524 0.000 1.142 100 T CB -0.487 68.619 68.868 0.396 0.000 0.866 100 T HN 0.404 nan 8.240 nan 0.000 0.444 101 Y N 1.706 122.106 120.300 0.167 0.000 2.163 101 Y HA 0.003 4.554 4.550 0.002 0.000 0.288 101 Y C 1.966 177.900 175.900 0.056 0.000 1.136 101 Y CA 0.912 59.054 58.100 0.070 0.000 1.147 101 Y CB -0.672 37.758 38.460 -0.049 0.000 0.987 101 Y HN 0.110 nan 8.280 nan 0.000 0.509 102 L N -0.156 120.971 121.223 -0.161 0.000 2.083 102 L HA -0.186 4.155 4.340 0.002 0.000 0.209 102 L C 2.766 179.572 176.870 -0.105 0.000 1.083 102 L CA 1.236 55.923 54.840 -0.256 0.000 0.752 102 L CB -0.870 41.172 42.059 -0.029 0.000 0.899 102 L HN 0.348 nan 8.230 nan 0.000 0.433 103 A N -0.260 122.600 122.820 0.067 0.000 1.930 103 A HA -0.128 4.193 4.320 0.002 0.000 0.217 103 A C 2.504 180.236 177.584 0.245 0.000 1.175 103 A CA 1.553 53.680 52.037 0.149 0.000 0.627 103 A CB -0.657 18.475 19.000 0.219 0.000 0.815 103 A HN 0.392 nan 8.150 nan 0.000 0.443 104 A N -0.676 122.334 122.820 0.316 0.000 1.902 104 A HA -0.012 4.309 4.320 0.002 0.000 0.217 104 A C 2.099 179.779 177.584 0.159 0.000 1.181 104 A CA 1.696 53.938 52.037 0.341 0.000 0.623 104 A CB -0.531 18.627 19.000 0.263 0.000 0.818 104 A HN 0.534 nan 8.150 nan 0.000 0.443 105 L N -0.304 120.851 121.223 -0.113 0.000 2.109 105 L HA -0.059 4.282 4.340 0.002 0.000 0.207 105 L C 2.240 179.066 176.870 -0.073 0.000 1.086 105 L CA 2.442 57.181 54.840 -0.168 0.000 0.760 105 L CB -0.555 41.223 42.059 -0.469 0.000 0.910 105 L HN 0.524 nan 8.230 nan 0.000 0.437 106 E N -1.370 118.791 120.200 -0.064 0.000 2.110 106 E HA -0.188 4.162 4.350 0.002 0.000 0.193 106 E C 1.983 178.558 176.600 -0.042 0.000 0.988 106 E CA 1.772 58.151 56.400 -0.034 0.000 0.804 106 E CB -0.118 29.570 29.700 -0.021 0.000 0.745 106 E HN 0.432 nan 8.360 nan 0.000 0.458 107 T N 0.462 114.983 114.554 -0.054 0.000 2.777 107 T HA -0.118 4.233 4.350 0.002 0.000 0.266 107 T C 1.655 176.251 174.700 -0.174 0.000 1.040 107 T CA 1.056 63.052 62.100 -0.173 0.000 1.141 107 T CB -0.246 68.395 68.868 -0.379 0.000 0.868 107 T HN 0.095 nan 8.240 nan 0.000 0.444 108 L N 1.049 122.241 121.223 -0.053 0.000 2.056 108 L HA -0.038 4.303 4.340 0.002 0.000 0.207 108 L C 2.107 178.980 176.870 0.005 0.000 1.078 108 L CA 1.739 56.605 54.840 0.043 0.000 0.749 108 L CB -0.303 41.848 42.059 0.152 0.000 0.901 108 L HN 0.083 nan 8.230 nan 0.000 0.433 109 D N -1.585 118.814 120.400 -0.003 0.000 2.213 109 D HA -0.140 4.501 4.640 0.002 0.000 0.205 109 D C 1.849 178.142 176.300 -0.012 0.000 0.961 109 D CA 0.659 54.661 54.000 0.004 0.000 0.853 109 D CB 0.102 40.912 40.800 0.017 0.000 0.967 109 D HN 0.375 nan 8.370 nan 0.000 0.496 110 N N -0.524 118.157 118.700 -0.031 0.000 2.436 110 N HA -0.037 4.704 4.740 0.002 0.000 0.178 110 N C 1.377 176.834 175.510 -0.088 0.000 1.026 110 N CA 1.721 54.745 53.050 -0.043 0.000 0.880 110 N CB 0.827 39.290 38.487 -0.039 0.000 1.061 110 N HN 0.240 nan 8.380 nan 0.000 0.434 111 G N 1.494 110.226 108.800 -0.114 0.000 2.195 111 G HA2 -0.252 3.709 3.960 0.002 0.000 0.224 111 G HA3 -0.252 3.709 3.960 0.002 0.000 0.224 111 G C -0.076 174.740 174.900 -0.141 0.000 0.990 111 G CA 0.409 45.422 45.100 -0.145 0.000 0.639 111 G HN 0.690 nan 8.290 nan 0.000 0.514 112 K N 0.950 121.270 120.400 -0.133 0.000 2.414 112 K HA 0.429 4.750 4.320 0.002 0.000 0.272 112 K C -2.624 173.921 176.600 -0.092 0.000 0.993 112 K CA -1.210 55.009 56.287 -0.114 0.000 0.964 112 K CB 0.548 32.969 32.500 -0.132 0.000 0.925 112 K HN 0.074 nan 8.250 nan 0.000 0.487 113 P HA -0.112 nan 4.420 nan 0.000 0.265 113 P C -0.131 177.169 177.300 0.000 0.000 1.193 113 P CA -0.057 63.035 63.100 -0.014 0.000 0.765 113 P CB 0.142 31.866 31.700 0.040 0.000 0.823 114 Y N 4.556 124.778 120.300 -0.130 0.000 2.151 114 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 114 Y C 1.877 177.816 175.900 0.065 0.000 1.166 114 Y CA 1.830 59.895 58.100 -0.058 0.000 1.163 114 Y CB -0.996 37.466 38.460 0.004 0.000 0.974 114 Y HN 0.082 nan 8.280 nan 0.000 0.511 115 V N 0.348 120.218 119.914 -0.074 0.000 2.332 115 V HA -0.340 3.781 4.120 0.002 0.000 0.248 115 V C 2.375 178.426 176.094 -0.072 0.000 1.055 115 V CA 1.927 64.149 62.300 -0.130 0.000 1.038 115 V CB -0.689 31.142 31.823 0.013 0.000 0.651 115 V HN 0.440 nan 8.190 nan 0.000 0.450 116 I N -0.308 120.263 120.570 0.001 0.000 2.202 116 I HA -0.151 4.020 4.170 0.002 0.000 0.242 116 I C 2.629 178.774 176.117 0.046 0.000 1.091 116 I CA 1.464 62.808 61.300 0.072 0.000 1.368 116 I CB -1.534 36.558 38.000 0.154 0.000 1.058 116 I HN 0.245 nan 8.210 nan 0.000 0.410 117 S N -0.052 115.644 115.700 -0.007 0.000 2.374 117 S HA -0.254 4.217 4.470 0.002 0.000 0.227 117 S C 2.061 176.632 174.600 -0.048 0.000 1.037 117 S CA 1.557 59.748 58.200 -0.016 0.000 1.024 117 S CB -0.479 62.713 63.200 -0.014 0.000 0.861 117 S HN 0.462 nan 8.310 nan 0.000 0.456 118 Y N 1.309 121.437 120.300 -0.286 0.000 2.153 118 Y HA 0.060 4.611 4.550 0.001 0.000 0.289 118 Y C 1.928 177.750 175.900 -0.129 0.000 1.127 118 Y CA 1.374 59.311 58.100 -0.272 0.000 1.131 118 Y CB -0.148 37.986 38.460 -0.543 0.000 0.995 118 Y HN 0.129 nan 8.280 nan 0.000 0.505 119 L N -1.554 119.710 121.223 0.069 0.000 2.270 119 L HA -0.059 4.282 4.340 0.002 0.000 0.210 119 L C 1.653 178.530 176.870 0.012 0.000 1.104 119 L CA 0.266 55.142 54.840 0.060 0.000 0.804 119 L CB -0.099 42.012 42.059 0.087 0.000 0.937 119 L HN 0.137 nan 8.230 nan 0.000 0.450 120 V N -0.979 118.953 119.914 0.029 0.000 2.695 120 V HA -0.060 4.061 4.120 0.002 0.000 0.230 120 V C 1.648 177.760 176.094 0.029 0.000 1.110 120 V CA 0.940 63.273 62.300 0.055 0.000 1.159 120 V CB -0.246 31.666 31.823 0.149 0.000 0.875 120 V HN 0.166 nan 8.190 nan 0.000 0.502 121 D N 0.590 121.022 120.400 0.052 0.000 2.126 121 D HA -0.210 4.431 4.640 0.002 0.000 0.190 121 D C 1.938 178.212 176.300 -0.043 0.000 1.001 121 D CA 1.699 55.709 54.000 0.016 0.000 0.841 121 D CB -0.202 40.633 40.800 0.059 0.000 0.949 121 D HN 0.223 nan 8.370 nan 0.000 0.446 122 L N -0.117 121.066 121.223 -0.067 0.000 2.240 122 L HA -0.049 4.292 4.340 0.002 0.000 0.211 122 L C 1.744 178.564 176.870 -0.083 0.000 1.106 122 L CA 0.788 55.576 54.840 -0.088 0.000 0.793 122 L CB -0.105 41.866 42.059 -0.146 0.000 0.927 122 L HN -0.023 nan 8.230 nan 0.000 0.446 123 D N -0.108 120.239 120.400 -0.087 0.000 2.092 123 D HA -0.250 4.391 4.640 0.002 0.000 0.193 123 D C 2.265 178.565 176.300 -0.001 0.000 0.994 123 D CA 1.674 55.646 54.000 -0.046 0.000 0.828 123 D CB 0.050 40.832 40.800 -0.031 0.000 0.963 123 D HN 0.175 nan 8.370 nan 0.000 0.450 124 M N -0.520 119.078 119.600 -0.003 0.000 2.213 124 M HA -0.120 4.361 4.480 0.002 0.000 0.263 124 M C 2.181 178.500 176.300 0.031 0.000 1.062 124 M CA 0.626 55.938 55.300 0.020 0.000 1.105 124 M CB 0.007 32.585 32.600 -0.037 0.000 1.385 124 M HN 0.014 nan 8.290 nan 0.000 0.417 125 V N 0.830 120.738 119.914 -0.010 0.000 2.295 125 V HA -0.254 3.867 4.120 0.002 0.000 0.246 125 V C 2.278 178.418 176.094 0.075 0.000 1.049 125 V CA 1.617 63.927 62.300 0.016 0.000 1.024 125 V CB -0.587 31.231 31.823 -0.008 0.000 0.648 125 V HN 0.446 nan 8.190 nan 0.000 0.447 126 L N -0.546 120.710 121.223 0.055 0.000 2.017 126 L HA -0.193 4.148 4.340 0.002 0.000 0.208 126 L C 2.594 179.531 176.870 0.111 0.000 1.073 126 L CA 1.759 56.643 54.840 0.074 0.000 0.745 126 L CB -0.598 41.484 42.059 0.039 0.000 0.894 126 L HN 0.261 nan 8.230 nan 0.000 0.432 127 K N -0.911 119.553 120.400 0.107 0.000 2.148 127 K HA -0.177 4.144 4.320 0.002 0.000 0.204 127 K C 2.271 178.990 176.600 0.199 0.000 1.050 127 K CA 1.400 57.767 56.287 0.133 0.000 0.942 127 K CB -0.406 32.156 32.500 0.102 0.000 0.724 127 K HN 0.408 nan 8.250 nan 0.000 0.446 128 C N 1.182 120.624 119.300 0.236 0.000 2.440 128 C HA -0.022 4.439 4.460 0.002 0.000 0.278 128 C C 2.398 177.642 174.990 0.424 0.000 1.295 128 C CA 0.451 59.688 59.018 0.365 0.000 1.738 128 C CB -0.870 27.148 27.740 0.463 0.000 1.987 128 C HN 0.380 nan 8.230 nan 0.000 0.492 129 L N 0.142 121.548 121.223 0.305 0.000 2.056 129 L HA -0.052 4.289 4.340 0.002 0.000 0.207 129 L C 3.021 180.052 176.870 0.268 0.000 1.078 129 L CA 1.578 56.587 54.840 0.282 0.000 0.749 129 L CB -0.640 41.538 42.059 0.197 0.000 0.901 129 L HN 0.278 nan 8.230 nan 0.000 0.433 130 R N -1.386 119.244 120.500 0.218 0.000 2.115 130 R HA -0.182 4.159 4.340 0.002 0.000 0.230 130 R C 2.204 178.606 176.300 0.169 0.000 1.111 130 R CA 1.268 57.469 56.100 0.169 0.000 0.976 130 R CB -0.368 30.010 30.300 0.130 0.000 0.870 130 R HN 0.268 nan 8.270 nan 0.000 0.445 131 Y N -0.017 120.332 120.300 0.082 0.000 2.089 131 Y HA -0.276 4.275 4.550 0.002 0.000 0.282 131 Y C 1.585 177.512 175.900 0.045 0.000 1.139 131 Y CA 1.592 59.691 58.100 -0.001 0.000 1.123 131 Y CB -0.412 38.006 38.460 -0.069 0.000 0.980 131 Y HN 0.007 nan 8.280 nan 0.000 0.493 132 Y N -0.189 120.280 120.300 0.282 0.000 2.439 132 Y HA -0.083 4.467 4.550 0.001 0.000 0.292 132 Y C 2.534 178.521 175.900 0.144 0.000 1.130 132 Y CA 0.512 58.746 58.100 0.224 0.000 1.254 132 Y CB -0.456 38.163 38.460 0.265 0.000 1.000 132 Y HN 0.303 nan 8.280 nan 0.000 0.554 133 A N 0.109 123.077 122.820 0.246 0.000 1.908 133 A HA -0.179 4.141 4.320 0.002 0.000 0.218 133 A C 2.475 180.114 177.584 0.091 0.000 1.181 133 A CA 1.863 54.003 52.037 0.172 0.000 0.627 133 A CB -1.345 17.741 19.000 0.143 0.000 0.818 133 A HN 0.456 nan 8.150 nan 0.000 0.445 134 G N -2.987 105.804 108.800 -0.015 0.000 2.650 134 G HA2 -0.115 3.846 3.960 0.002 0.000 0.214 134 G HA3 -0.115 3.846 3.960 0.002 0.000 0.214 134 G C 1.221 176.023 174.900 -0.164 0.000 1.136 134 G CA 0.420 45.445 45.100 -0.124 0.000 0.789 134 G HN 0.664 nan 8.290 nan 0.000 0.536 135 W N 0.626 121.842 121.300 -0.140 0.000 2.770 135 W HA 0.287 4.948 4.660 0.002 0.000 0.256 135 W C 2.635 179.149 176.519 -0.009 0.000 1.291 135 W CA 0.196 57.477 57.345 -0.106 0.000 1.396 135 W CB 0.374 29.773 29.460 -0.101 0.000 1.114 135 W HN 0.246 nan 8.180 nan 0.000 0.637 136 A N 1.214 124.180 122.820 0.244 0.000 1.915 136 A HA -0.294 4.027 4.320 0.002 0.000 0.220 136 A C 1.115 178.789 177.584 0.150 0.000 1.198 136 A CA 2.489 54.629 52.037 0.171 0.000 0.647 136 A CB -0.846 18.224 19.000 0.117 0.000 0.825 136 A HN 0.352 nan 8.150 nan 0.000 0.456 137 D N -2.903 117.575 120.400 0.130 0.000 2.891 137 D HA 0.359 5.000 4.640 0.002 0.000 0.332 137 D C 0.159 176.541 176.300 0.138 0.000 1.369 137 D CA -0.210 53.865 54.000 0.126 0.000 0.827 137 D CB 0.137 40.990 40.800 0.089 0.000 1.141 137 D HN 0.419 nan 8.370 nan 0.000 0.464 138 K N -0.753 119.726 120.400 0.131 0.000 2.517 138 K HA 0.084 4.405 4.320 0.002 0.000 0.210 138 K C -0.600 175.864 176.600 -0.227 0.000 1.166 138 K CA -0.464 55.780 56.287 -0.073 0.000 1.030 138 K CB 0.829 33.256 32.500 -0.123 0.000 0.974 138 K HN 0.010 nan 8.250 nan 0.000 0.585 139 Y N 2.789 123.062 120.300 -0.046 0.000 2.636 139 Y HA 0.161 4.712 4.550 0.002 0.000 0.341 139 Y C -0.546 175.268 175.900 -0.144 0.000 1.169 139 Y CA -0.869 57.196 58.100 -0.058 0.000 1.498 139 Y CB -0.521 37.963 38.460 0.040 0.000 1.362 139 Y HN 0.072 nan 8.280 nan 0.000 0.494 140 H N 1.846 120.782 119.070 -0.222 0.000 2.481 140 H HA 0.524 5.081 4.556 0.002 0.000 0.339 140 H C 0.780 175.705 175.328 -0.671 0.000 1.131 140 H CA -0.460 55.404 56.048 -0.306 0.000 1.301 140 H CB 1.137 30.812 29.762 -0.146 0.000 1.476 140 H HN 0.750 nan 8.280 nan 0.000 0.529 141 G N 0.844 109.380 108.800 -0.440 0.000 2.535 141 G HA2 0.380 4.341 3.960 0.002 0.000 0.282 141 G HA3 0.380 4.341 3.960 0.002 0.000 0.282 141 G C -0.712 174.094 174.900 -0.157 0.000 1.350 141 G CA -0.794 44.021 45.100 -0.475 0.000 1.039 141 G HN 0.572 nan 8.290 nan 0.000 0.509 142 K N -0.883 119.499 120.400 -0.031 0.000 2.395 142 K HA 0.556 4.877 4.320 0.002 0.000 0.247 142 K C -0.927 175.717 176.600 0.073 0.000 0.973 142 K CA -0.737 55.560 56.287 0.017 0.000 0.828 142 K CB 2.079 34.593 32.500 0.024 0.000 1.272 142 K HN 0.596 nan 8.250 nan 0.000 0.439 143 T N -1.063 113.539 114.554 0.080 0.000 2.797 143 T HA 0.624 4.975 4.350 0.002 0.000 0.279 143 T C -0.083 174.678 174.700 0.102 0.000 0.991 143 T CA -0.760 61.418 62.100 0.131 0.000 0.979 143 T CB 0.164 69.145 68.868 0.189 0.000 0.943 143 T HN 0.420 nan 8.240 nan 0.000 0.444 144 I N 4.632 125.259 120.570 0.096 0.000 2.436 144 I HA 0.344 4.515 4.170 0.002 0.000 0.289 144 I C -2.032 174.138 176.117 0.089 0.000 1.010 144 I CA -2.837 58.503 61.300 0.066 0.000 1.098 144 I CB 2.558 40.572 38.000 0.025 0.000 1.266 144 I HN 0.470 nan 8.210 nan 0.000 0.434 145 P HA 0.134 nan 4.420 nan 0.000 0.231 145 P C 0.151 177.497 177.300 0.077 0.000 1.756 145 P CA 0.146 63.296 63.100 0.084 0.000 0.990 145 P CB 0.024 31.761 31.700 0.063 0.000 1.973 146 I N 1.099 121.723 120.570 0.090 0.000 2.892 146 I HA -0.001 4.170 4.170 0.002 0.000 0.287 146 I C 0.476 176.664 176.117 0.118 0.000 1.205 146 I CA 0.143 61.490 61.300 0.079 0.000 1.409 146 I CB 0.619 38.659 38.000 0.067 0.000 1.367 146 I HN 0.054 nan 8.210 nan 0.000 0.597 147 D N 4.446 124.906 120.400 0.101 0.000 2.362 147 D HA 0.411 5.052 4.640 0.002 0.000 0.242 147 D C 0.374 176.833 176.300 0.265 0.000 1.132 147 D CA 1.083 55.162 54.000 0.131 0.000 0.907 147 D CB 1.025 41.877 40.800 0.087 0.000 1.195 147 D HN 0.896 nan 8.370 nan 0.000 0.429 148 G N 1.860 110.789 108.800 0.216 0.000 2.782 148 G HA2 -0.210 3.751 3.960 0.002 0.000 0.228 148 G HA3 -0.210 3.751 3.960 0.002 0.000 0.228 148 G C -0.593 174.347 174.900 0.066 0.000 1.372 148 G CA -0.704 44.520 45.100 0.207 0.000 0.862 148 G HN 0.516 nan 8.290 nan 0.000 0.547 149 D N 0.974 121.196 120.400 -0.297 0.000 2.600 149 D HA 0.466 5.106 4.640 0.002 0.000 0.226 149 D C -0.090 175.782 176.300 -0.714 0.000 1.119 149 D CA 1.005 54.769 54.000 -0.393 0.000 1.051 149 D CB -0.584 40.004 40.800 -0.353 0.000 1.106 149 D HN 0.288 nan 8.370 nan 0.000 0.491 150 F N 0.477 120.474 119.950 0.079 0.000 2.601 150 F HA 0.357 4.885 4.527 0.002 0.000 0.309 150 F C -0.355 175.560 175.800 0.190 0.000 1.089 150 F CA -1.451 56.614 58.000 0.108 0.000 0.940 150 F CB 1.612 40.648 39.000 0.060 0.000 1.273 150 F HN -0.134 nan 8.300 nan 0.000 0.450 151 F N 2.378 122.476 119.950 0.247 0.000 2.375 151 F HA 0.670 5.198 4.527 0.002 0.000 0.361 151 F C -0.529 175.411 175.800 0.232 0.000 1.117 151 F CA -0.850 57.270 58.000 0.200 0.000 1.037 151 F CB 1.055 40.154 39.000 0.165 0.000 1.192 151 F HN 0.279 nan 8.300 nan 0.000 0.452 152 S N 6.695 122.342 115.700 -0.089 0.000 2.500 152 S HA 0.794 5.265 4.470 0.002 0.000 0.301 152 S C -1.378 173.097 174.600 -0.209 0.000 1.092 152 S CA -0.305 57.757 58.200 -0.230 0.000 1.030 152 S CB 0.650 63.790 63.200 -0.100 0.000 1.031 152 S HN 0.696 nan 8.310 nan 0.000 0.483 153 Y N 0.035 120.106 120.300 -0.381 0.000 2.670 153 Y HA 0.794 5.344 4.550 0.002 0.000 0.334 153 Y C -0.486 175.329 175.900 -0.142 0.000 1.185 153 Y CA -1.095 56.855 58.100 -0.250 0.000 1.053 153 Y CB 0.849 39.121 38.460 -0.313 0.000 1.298 153 Y HN 0.540 nan 8.280 nan 0.000 0.459 154 T N -0.666 113.930 114.554 0.069 0.000 2.908 154 T HA 0.739 5.090 4.350 0.002 0.000 0.290 154 T C -0.953 173.838 174.700 0.151 0.000 1.034 154 T CA -1.135 60.990 62.100 0.042 0.000 1.010 154 T CB 2.009 70.934 68.868 0.094 0.000 1.068 154 T HN 0.808 nan 8.240 nan 0.000 0.481 155 R N 0.706 121.295 120.500 0.147 0.000 2.445 155 R HA 0.348 4.688 4.340 0.002 0.000 0.308 155 R C -0.424 176.048 176.300 0.286 0.000 0.961 155 R CA -0.734 55.473 56.100 0.179 0.000 0.862 155 R CB 1.193 31.575 30.300 0.137 0.000 1.144 155 R HN 0.746 nan 8.270 nan 0.000 0.447 156 H N 2.629 121.738 119.070 0.066 0.000 2.726 156 H HA 0.108 4.665 4.556 0.002 0.000 0.244 156 H C -0.258 175.148 175.328 0.132 0.000 1.669 156 H CA -0.411 55.697 56.048 0.099 0.000 1.293 156 H CB 0.651 30.482 29.762 0.115 0.000 1.640 156 H HN 0.397 nan 8.280 nan 0.000 0.553 157 E N 2.746 123.065 120.200 0.199 0.000 2.392 157 E HA 0.116 4.467 4.350 0.002 0.000 0.256 157 E C -2.335 174.383 176.600 0.196 0.000 1.145 157 E CA -2.000 54.504 56.400 0.173 0.000 0.929 157 E CB 0.354 30.142 29.700 0.146 0.000 0.998 157 E HN 0.345 nan 8.360 nan 0.000 0.442 158 P HA -0.095 nan 4.420 nan 0.000 0.270 158 P C 0.613 178.051 177.300 0.229 0.000 1.223 158 P CA 0.022 63.296 63.100 0.289 0.000 0.785 158 P CB 0.587 32.580 31.700 0.488 0.000 0.923 159 V N 1.009 121.003 119.914 0.133 0.000 2.591 159 V HA 0.191 4.312 4.120 0.002 0.000 0.249 159 V C 0.935 176.961 176.094 -0.114 0.000 1.053 159 V CA 2.516 64.833 62.300 0.028 0.000 1.068 159 V CB -0.962 30.859 31.823 -0.004 0.000 0.689 159 V HN 0.906 nan 8.190 nan 0.000 0.462 160 G N -0.669 107.953 108.800 -0.297 0.000 2.204 160 G HA2 -0.080 3.881 3.960 0.002 0.000 0.153 160 G HA3 -0.080 3.881 3.960 0.002 0.000 0.153 160 G C -0.574 173.942 174.900 -0.639 0.000 1.295 160 G CA -0.168 44.339 45.100 -0.988 0.000 1.257 160 G HN 0.604 nan 8.290 nan 0.000 0.495 161 V N 1.223 120.852 119.914 -0.475 0.000 2.397 161 V HA 0.378 4.499 4.120 0.002 0.000 0.262 161 V C 0.312 176.330 176.094 -0.127 0.000 1.047 161 V CA -0.049 62.107 62.300 -0.239 0.000 1.003 161 V CB 0.123 31.829 31.823 -0.196 0.000 1.037 161 V HN 0.764 nan 8.190 nan 0.000 0.480 162 C N 5.160 124.426 119.300 -0.057 0.000 2.264 162 C HA 0.654 5.115 4.460 0.002 0.000 0.324 162 C C 1.082 176.086 174.990 0.023 0.000 1.267 162 C CA -0.987 58.047 59.018 0.027 0.000 1.618 162 C CB 0.256 28.093 27.740 0.163 0.000 2.278 162 C HN 0.984 nan 8.230 nan 0.000 0.499 163 G N 3.078 111.890 108.800 0.021 0.000 2.370 163 G HA2 0.501 4.462 3.960 0.002 0.000 0.272 163 G HA3 0.501 4.462 3.960 0.002 0.000 0.272 163 G C -0.784 174.160 174.900 0.074 0.000 1.208 163 G CA -0.078 45.040 45.100 0.029 0.000 0.856 163 G HN 0.807 nan 8.290 nan 0.000 0.500 164 Q N 1.366 121.214 119.800 0.079 0.000 2.290 164 Q HA 0.379 4.720 4.340 0.002 0.000 0.269 164 Q C -0.813 175.259 176.000 0.120 0.000 1.016 164 Q CA -0.405 55.463 55.803 0.109 0.000 0.754 164 Q CB 2.566 31.363 28.738 0.097 0.000 1.247 164 Q HN 0.544 nan 8.270 nan 0.000 0.451 165 I N 4.855 125.530 120.570 0.176 0.000 2.339 165 I HA 0.477 4.648 4.170 0.002 0.000 0.290 165 I C -0.115 176.106 176.117 0.173 0.000 0.994 165 I CA -0.719 60.721 61.300 0.232 0.000 1.191 165 I CB 0.786 39.034 38.000 0.413 0.000 1.343 165 I HN 0.509 nan 8.210 nan 0.000 0.458 166 I N 5.149 125.789 120.570 0.117 0.000 2.785 166 I HA 0.745 4.916 4.170 0.002 0.000 0.302 166 I C -2.731 173.396 176.117 0.017 0.000 1.069 166 I CA -2.278 59.045 61.300 0.038 0.000 1.045 166 I CB 2.321 40.356 38.000 0.057 0.000 1.236 166 I HN 0.217 nan 8.210 nan 0.000 0.429 167 P HA 0.156 nan 4.420 nan 0.000 0.282 167 P C -0.068 177.166 177.300 -0.110 0.000 1.287 167 P CA -0.239 62.730 63.100 -0.217 0.000 0.792 167 P CB 0.549 31.991 31.700 -0.429 0.000 1.163 168 W N 0.541 121.865 121.300 0.040 0.000 3.278 168 W HA 0.058 4.719 4.660 0.001 0.000 0.308 168 W C 0.641 177.126 176.519 -0.057 0.000 1.253 168 W CA 0.027 57.377 57.345 0.009 0.000 1.759 168 W CB -1.362 28.108 29.460 0.016 0.000 1.093 168 W HN 0.212 nan 8.180 nan 0.000 0.648 169 N N 1.775 120.360 118.700 -0.191 0.000 2.354 169 N HA -0.118 4.623 4.740 0.002 0.000 0.179 169 N C -0.205 174.900 175.510 -0.675 0.000 1.021 169 N CA 0.597 53.455 53.050 -0.321 0.000 0.887 169 N CB -1.036 37.140 38.487 -0.518 0.000 0.974 169 N HN 0.096 nan 8.380 nan 0.000 0.437 170 F N -0.515 119.372 119.950 -0.105 0.000 2.794 170 F HA 0.419 4.947 4.527 0.002 0.000 0.353 170 F C -1.929 173.795 175.800 -0.126 0.000 1.371 170 F CA -1.888 56.021 58.000 -0.152 0.000 1.173 170 F CB 2.246 41.081 39.000 -0.274 0.000 1.693 170 F HN -0.195 nan 8.300 nan 0.000 0.606 171 P HA -0.165 nan 4.420 nan 0.000 0.213 171 P C 1.922 179.239 177.300 0.029 0.000 1.170 171 P CA 1.521 64.655 63.100 0.056 0.000 0.898 171 P CB 0.486 32.224 31.700 0.064 0.000 0.787 172 L N -1.762 119.470 121.223 0.015 0.000 2.056 172 L HA -0.130 4.211 4.340 0.002 0.000 0.207 172 L C 2.375 179.208 176.870 -0.061 0.000 1.078 172 L CA 0.890 55.727 54.840 -0.005 0.000 0.749 172 L CB -0.854 41.204 42.059 -0.001 0.000 0.901 172 L HN -0.022 nan 8.230 nan 0.000 0.433 173 L N -0.887 120.253 121.223 -0.138 0.000 2.141 173 L HA -0.172 4.169 4.340 0.002 0.000 0.209 173 L C 2.374 178.980 176.870 -0.439 0.000 1.094 173 L CA 1.682 56.296 54.840 -0.376 0.000 0.763 173 L CB -0.362 41.332 42.059 -0.608 0.000 0.908 173 L HN 0.180 nan 8.230 nan 0.000 0.437 174 M N -0.993 118.473 119.600 -0.223 0.000 2.254 174 M HA -0.183 4.298 4.480 0.002 0.000 0.265 174 M C 2.211 178.544 176.300 0.055 0.000 1.066 174 M CA 1.496 56.767 55.300 -0.048 0.000 1.123 174 M CB -0.923 31.684 32.600 0.011 0.000 1.388 174 M HN 0.518 nan 8.290 nan 0.000 0.425 175 Q N -0.009 119.804 119.800 0.021 0.000 2.079 175 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 175 Q C 1.957 177.985 176.000 0.047 0.000 0.974 175 Q CA 1.908 57.732 55.803 0.035 0.000 0.840 175 Q CB 0.021 28.772 28.738 0.021 0.000 0.898 175 Q HN 0.444 nan 8.270 nan 0.000 0.430 176 A N -0.006 122.845 122.820 0.051 0.000 1.897 176 A HA -0.154 4.167 4.320 0.002 0.000 0.215 176 A C 1.588 179.311 177.584 0.231 0.000 1.181 176 A CA 1.002 53.103 52.037 0.106 0.000 0.620 176 A CB -1.151 17.910 19.000 0.102 0.000 0.821 176 A HN 0.643 nan 8.150 nan 0.000 0.443 177 W N 0.754 122.077 121.300 0.039 0.000 2.341 177 W HA -0.125 4.535 4.660 0.001 0.000 0.283 177 W C 1.974 178.479 176.519 -0.022 0.000 1.215 177 W CA 1.611 58.986 57.345 0.049 0.000 1.211 177 W CB -0.174 29.318 29.460 0.054 0.000 1.131 177 W HN 0.257 nan 8.180 nan 0.000 0.552 178 K N -0.643 119.864 120.400 0.178 0.000 2.128 178 K HA 0.087 4.408 4.320 0.002 0.000 0.202 178 K C 2.116 178.628 176.600 -0.146 0.000 1.050 178 K CA 0.678 56.987 56.287 0.036 0.000 0.966 178 K CB -0.952 31.591 32.500 0.071 0.000 0.759 178 K HN 0.219 nan 8.250 nan 0.000 0.454 179 L N 0.395 121.562 121.223 -0.093 0.000 2.072 179 L HA -0.048 4.292 4.340 0.002 0.000 0.205 179 L C 2.450 179.212 176.870 -0.180 0.000 1.079 179 L CA 1.216 55.968 54.840 -0.148 0.000 0.752 179 L CB -1.029 40.966 42.059 -0.107 0.000 0.906 179 L HN 0.237 nan 8.230 nan 0.000 0.436 180 G N 1.443 110.163 108.800 -0.134 0.000 2.628 180 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 180 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 180 G C -0.577 174.038 174.900 -0.475 0.000 1.240 180 G CA 1.216 46.220 45.100 -0.160 0.000 0.792 180 G HN 0.298 nan 8.290 nan 0.000 0.593 181 P HA -0.015 nan 4.420 nan 0.000 0.217 181 P C 2.073 179.021 177.300 -0.587 0.000 1.151 181 P CA 2.102 64.721 63.100 -0.800 0.000 0.828 181 P CB -0.238 31.051 31.700 -0.685 0.000 0.788 182 A N 0.302 122.592 122.820 -0.883 0.000 1.877 182 A HA -0.138 4.183 4.320 0.002 0.000 0.216 182 A C 2.455 179.910 177.584 -0.216 0.000 1.186 182 A CA 1.500 53.013 52.037 -0.875 0.000 0.620 182 A CB -1.583 16.896 19.000 -0.868 0.000 0.822 182 A HN 0.120 nan 8.150 nan 0.000 0.443 183 L N -1.137 120.037 121.223 -0.082 0.000 2.131 183 L HA -0.078 4.263 4.340 0.002 0.000 0.206 183 L C 3.005 180.038 176.870 0.272 0.000 1.087 183 L CA 0.857 55.843 54.840 0.243 0.000 0.767 183 L CB -0.517 41.676 42.059 0.224 0.000 0.917 183 L HN 0.433 nan 8.230 nan 0.000 0.441 184 A N -0.014 122.880 122.820 0.124 0.000 2.125 184 A HA -0.162 4.159 4.320 0.002 0.000 0.219 184 A C 2.114 179.751 177.584 0.089 0.000 1.156 184 A CA 1.994 54.113 52.037 0.137 0.000 0.671 184 A CB -0.693 18.413 19.000 0.176 0.000 0.794 184 A HN 0.526 nan 8.150 nan 0.000 0.459 185 T N -4.919 109.669 114.554 0.057 0.000 3.069 185 T HA 0.435 4.786 4.350 0.002 0.000 0.252 185 T C 1.179 175.938 174.700 0.099 0.000 1.053 185 T CA 0.890 63.034 62.100 0.074 0.000 0.964 185 T CB 0.305 69.212 68.868 0.065 0.000 1.005 185 T HN 1.618 nan 8.240 nan 0.000 0.532 186 G N 1.853 110.720 108.800 0.112 0.000 2.165 186 G HA2 -0.207 3.754 3.960 0.002 0.000 0.226 186 G HA3 -0.207 3.754 3.960 0.002 0.000 0.226 186 G C -0.240 174.933 174.900 0.454 0.000 1.035 186 G CA -0.442 44.692 45.100 0.057 0.000 0.744 186 G HN 0.565 nan 8.290 nan 0.000 0.501 187 N N -0.708 118.281 118.700 0.482 0.000 2.458 187 N HA 0.641 5.382 4.740 0.002 0.000 0.271 187 N C 0.497 176.295 175.510 0.480 0.000 1.210 187 N CA 0.269 53.586 53.050 0.446 0.000 0.978 187 N CB 2.138 40.750 38.487 0.208 0.000 1.206 187 N HN 0.683 nan 8.380 nan 0.000 0.536 188 V N -1.942 118.117 119.914 0.240 0.000 2.769 188 V HA 0.733 4.854 4.120 0.002 0.000 0.312 188 V C -0.106 175.969 176.094 -0.032 0.000 1.058 188 V CA -0.657 61.675 62.300 0.053 0.000 0.952 188 V CB 1.640 33.497 31.823 0.056 0.000 1.019 188 V HN 0.260 nan 8.190 nan 0.000 0.445 189 V N 2.715 122.580 119.914 -0.081 0.000 2.735 189 V HA 0.546 4.667 4.120 0.002 0.000 0.310 189 V C -0.474 175.579 176.094 -0.069 0.000 1.061 189 V CA -0.555 61.706 62.300 -0.065 0.000 0.913 189 V CB 2.257 34.034 31.823 -0.076 0.000 1.005 189 V HN 0.797 nan 8.190 nan 0.000 0.428 190 V N 5.181 125.066 119.914 -0.049 0.000 2.284 190 V HA 0.421 4.542 4.120 0.002 0.000 0.274 190 V C -0.093 175.999 176.094 -0.004 0.000 1.023 190 V CA -0.172 62.102 62.300 -0.043 0.000 0.808 190 V CB 1.191 32.973 31.823 -0.069 0.000 1.035 190 V HN 0.873 nan 8.190 nan 0.000 0.445 191 M N 5.042 124.649 119.600 0.010 0.000 2.238 191 M HA 0.525 5.006 4.480 0.002 0.000 0.350 191 M C -0.473 175.863 176.300 0.059 0.000 1.138 191 M CA -0.457 54.865 55.300 0.038 0.000 1.040 191 M CB 1.014 33.633 32.600 0.031 0.000 1.639 191 M HN 0.317 nan 8.290 nan 0.000 0.451 192 K N 5.199 125.644 120.400 0.075 0.000 2.293 192 K HA 0.464 4.785 4.320 0.002 0.000 0.267 192 K C -1.304 175.359 176.600 0.106 0.000 1.010 192 K CA -0.346 55.993 56.287 0.087 0.000 0.875 192 K CB 1.025 33.577 32.500 0.086 0.000 1.106 192 K HN 0.662 nan 8.250 nan 0.000 0.450 193 V N 0.382 120.362 119.914 0.110 0.000 2.975 193 V HA 0.731 4.852 4.120 0.002 0.000 0.318 193 V C 0.256 176.433 176.094 0.138 0.000 1.077 193 V CA -1.339 61.036 62.300 0.124 0.000 1.000 193 V CB 1.367 33.267 31.823 0.129 0.000 1.066 193 V HN 0.706 nan 8.190 nan 0.000 0.452 194 A N 1.930 124.851 122.820 0.169 0.000 2.488 194 A HA 0.280 4.601 4.320 0.002 0.000 0.249 194 A C 1.245 178.937 177.584 0.181 0.000 1.083 194 A CA 0.356 52.523 52.037 0.218 0.000 0.768 194 A CB -0.205 19.003 19.000 0.347 0.000 1.017 194 A HN 1.154 nan 8.150 nan 0.000 0.496 195 E N 2.060 122.325 120.200 0.107 0.000 2.209 195 E HA -0.298 4.053 4.350 0.002 0.000 0.196 195 E C 1.100 177.803 176.600 0.172 0.000 0.993 195 E CA 1.710 58.122 56.400 0.020 0.000 0.819 195 E CB -0.196 29.392 29.700 -0.188 0.000 0.745 195 E HN 0.837 nan 8.360 nan 0.000 0.477 196 Q N 0.645 120.518 119.800 0.122 0.000 2.187 196 Q HA -0.012 4.329 4.340 0.002 0.000 0.199 196 Q C 0.690 176.752 176.000 0.105 0.000 0.957 196 Q CA 1.716 57.553 55.803 0.057 0.000 0.857 196 Q CB 0.575 29.229 28.738 -0.140 0.000 0.929 196 Q HN 0.452 nan 8.270 nan 0.000 0.453 197 T N -3.494 111.157 114.554 0.162 0.000 3.658 197 T HA 0.294 4.645 4.350 0.002 0.000 0.245 197 T C -2.504 172.282 174.700 0.143 0.000 1.292 197 T CA -1.256 60.928 62.100 0.141 0.000 1.598 197 T CB 1.069 70.032 68.868 0.159 0.000 0.861 197 T HN -0.036 nan 8.240 nan 0.000 0.663 198 P HA 0.272 nan 4.420 nan 0.000 0.245 198 P C 1.570 178.936 177.300 0.110 0.000 1.199 198 P CA -0.196 62.994 63.100 0.151 0.000 0.807 198 P CB 0.429 32.255 31.700 0.210 0.000 1.002 199 L N 0.469 121.739 121.223 0.078 0.000 1.976 199 L HA -0.132 4.209 4.340 0.002 0.000 0.209 199 L C 2.699 179.618 176.870 0.082 0.000 1.071 199 L CA 2.698 57.572 54.840 0.055 0.000 0.746 199 L CB -1.789 40.284 42.059 0.022 0.000 0.890 199 L HN 0.094 nan 8.230 nan 0.000 0.432 200 T N -2.164 112.426 114.554 0.060 0.000 2.788 200 T HA -0.125 4.226 4.350 0.002 0.000 0.268 200 T C 1.925 176.702 174.700 0.128 0.000 1.044 200 T CA 0.947 63.090 62.100 0.073 0.000 1.139 200 T CB -0.452 68.430 68.868 0.023 0.000 0.867 200 T HN 0.332 nan 8.240 nan 0.000 0.454 201 A N 1.610 124.492 122.820 0.103 0.000 1.933 201 A HA 0.155 4.476 4.320 0.002 0.000 0.218 201 A C 2.429 180.081 177.584 0.112 0.000 1.175 201 A CA 1.167 53.260 52.037 0.093 0.000 0.628 201 A CB -0.876 18.177 19.000 0.088 0.000 0.814 201 A HN 0.537 nan 8.150 nan 0.000 0.444 202 L N -2.335 118.984 121.223 0.160 0.000 2.093 202 L HA -0.168 4.173 4.340 0.002 0.000 0.208 202 L C 2.566 179.574 176.870 0.231 0.000 1.085 202 L CA 1.579 56.569 54.840 0.249 0.000 0.755 202 L CB -0.597 41.556 42.059 0.157 0.000 0.904 202 L HN 0.572 nan 8.230 nan 0.000 0.435 203 Y N 0.379 120.729 120.300 0.083 0.000 2.224 203 Y HA -0.229 4.322 4.550 0.002 0.000 0.289 203 Y C 2.386 178.331 175.900 0.076 0.000 1.146 203 Y CA 1.444 59.610 58.100 0.110 0.000 1.182 203 Y CB -0.236 38.320 38.460 0.160 0.000 0.983 203 Y HN -0.156 nan 8.280 nan 0.000 0.524 204 V N 0.274 120.230 119.914 0.069 0.000 2.490 204 V HA -0.339 3.782 4.120 0.002 0.000 0.250 204 V C 2.624 178.593 176.094 -0.207 0.000 1.061 204 V CA 1.601 63.871 62.300 -0.050 0.000 1.064 204 V CB -1.547 30.278 31.823 0.003 0.000 0.670 204 V HN 0.569 nan 8.190 nan 0.000 0.461 205 A N 0.404 123.051 122.820 -0.288 0.000 1.933 205 A HA -0.288 4.033 4.320 0.002 0.000 0.218 205 A C 2.079 179.184 177.584 -0.798 0.000 1.175 205 A CA 2.231 53.768 52.037 -0.833 0.000 0.628 205 A CB -0.816 17.352 19.000 -1.386 0.000 0.814 205 A HN 0.582 nan 8.150 nan 0.000 0.444 206 N N 0.069 118.578 118.700 -0.318 0.000 2.061 206 N HA -0.128 4.613 4.740 0.002 0.000 0.193 206 N C 1.510 176.914 175.510 -0.176 0.000 1.030 206 N CA 1.810 54.775 53.050 -0.142 0.000 0.856 206 N CB -0.353 37.981 38.487 -0.256 0.000 1.023 206 N HN 0.500 nan 8.380 nan 0.000 0.424 207 L N -0.250 120.823 121.223 -0.249 0.000 2.179 207 L HA 0.006 4.347 4.340 0.002 0.000 0.208 207 L C 2.068 178.934 176.870 -0.008 0.000 1.096 207 L CA 0.432 55.201 54.840 -0.119 0.000 0.779 207 L CB -0.287 41.711 42.059 -0.101 0.000 0.922 207 L HN 0.215 nan 8.230 nan 0.000 0.443 208 I N 0.405 120.938 120.570 -0.061 0.000 2.208 208 I HA -0.346 3.825 4.170 0.002 0.000 0.245 208 I C 2.698 178.946 176.117 0.218 0.000 1.097 208 I CA 1.472 62.785 61.300 0.021 0.000 1.363 208 I CB -0.195 37.694 38.000 -0.184 0.000 1.051 208 I HN 0.252 nan 8.210 nan 0.000 0.413 209 K N 1.153 121.653 120.400 0.166 0.000 2.025 209 K HA -0.248 4.073 4.320 0.002 0.000 0.207 209 K C 2.106 178.791 176.600 0.141 0.000 1.049 209 K CA 1.692 58.096 56.287 0.196 0.000 0.933 209 K CB -0.116 32.520 32.500 0.227 0.000 0.714 209 K HN 0.243 nan 8.250 nan 0.000 0.438 210 E N -0.237 120.025 120.200 0.102 0.000 2.150 210 E HA -0.163 4.188 4.350 0.002 0.000 0.193 210 E C 1.691 178.343 176.600 0.087 0.000 0.985 210 E CA 0.859 57.304 56.400 0.075 0.000 0.814 210 E CB -0.101 29.624 29.700 0.041 0.000 0.752 210 E HN 0.462 nan 8.360 nan 0.000 0.466 211 A N 0.329 123.231 122.820 0.136 0.000 1.972 211 A HA -0.009 4.312 4.320 0.002 0.000 0.219 211 A C 1.852 179.446 177.584 0.017 0.000 1.169 211 A CA 1.578 53.693 52.037 0.131 0.000 0.635 211 A CB -0.546 18.644 19.000 0.317 0.000 0.810 211 A HN 0.532 nan 8.150 nan 0.000 0.446 212 G N -2.954 105.875 108.800 0.048 0.000 2.155 212 G HA2 -0.105 3.856 3.960 0.002 0.000 0.135 212 G HA3 -0.105 3.856 3.960 0.002 0.000 0.135 212 G C -0.162 174.679 174.900 -0.098 0.000 1.023 212 G CA -0.296 44.789 45.100 -0.025 0.000 0.688 212 G HN 0.253 nan 8.290 nan 0.000 0.499 213 F N 1.260 121.205 119.950 -0.008 0.000 2.412 213 F HA 0.477 5.005 4.527 0.002 0.000 0.348 213 F C -1.268 174.483 175.800 -0.082 0.000 1.102 213 F CA -2.001 55.953 58.000 -0.075 0.000 1.196 213 F CB 0.840 39.745 39.000 -0.159 0.000 1.144 213 F HN -0.105 nan 8.300 nan 0.000 0.541 214 P HA 0.076 nan 4.420 nan 0.000 0.267 214 P C -2.549 174.721 177.300 -0.051 0.000 1.200 214 P CA -0.933 62.181 63.100 0.024 0.000 0.772 214 P CB -0.076 31.665 31.700 0.069 0.000 0.855 215 P HA 0.057 nan 4.420 nan 0.000 0.267 215 P C 1.084 178.295 177.300 -0.148 0.000 1.200 215 P CA 1.078 64.097 63.100 -0.135 0.000 0.772 215 P CB 0.153 31.782 31.700 -0.119 0.000 0.855 216 G N 0.726 109.402 108.800 -0.207 0.000 2.253 216 G HA2 -0.314 3.647 3.960 0.002 0.000 0.251 216 G HA3 -0.314 3.647 3.960 0.002 0.000 0.251 216 G C 1.042 175.829 174.900 -0.188 0.000 0.998 216 G CA 0.317 45.312 45.100 -0.176 0.000 0.621 216 G HN 0.414 nan 8.290 nan 0.000 0.524 217 V N 0.006 119.760 119.914 -0.266 0.000 2.427 217 V HA 0.114 4.235 4.120 0.002 0.000 0.248 217 V C 1.313 177.204 176.094 -0.337 0.000 1.051 217 V CA 1.960 63.996 62.300 -0.440 0.000 1.048 217 V CB 0.245 31.557 31.823 -0.852 0.000 0.666 217 V HN 0.438 nan 8.190 nan 0.000 0.456 218 V N 1.744 121.507 119.914 -0.252 0.000 2.482 218 V HA 0.450 4.571 4.120 0.002 0.000 0.295 218 V C -0.832 175.239 176.094 -0.040 0.000 1.026 218 V CA -0.798 61.407 62.300 -0.158 0.000 0.856 218 V CB 1.624 33.332 31.823 -0.192 0.000 1.001 218 V HN 0.425 nan 8.190 nan 0.000 0.424 219 N N 5.609 124.281 118.700 -0.046 0.000 2.314 219 N HA 0.652 5.393 4.740 0.002 0.000 0.294 219 N C -1.245 174.289 175.510 0.039 0.000 1.029 219 N CA -0.513 52.520 53.050 -0.028 0.000 0.845 219 N CB 3.106 41.517 38.487 -0.126 0.000 1.321 219 N HN 0.479 nan 8.380 nan 0.000 0.481 220 I N 1.612 122.251 120.570 0.115 0.000 2.389 220 I HA 0.310 4.481 4.170 0.002 0.000 0.288 220 I C -0.426 175.766 176.117 0.125 0.000 0.999 220 I CA -0.976 60.394 61.300 0.117 0.000 1.129 220 I CB 2.042 40.132 38.000 0.150 0.000 1.288 220 I HN 0.073 nan 8.210 nan 0.000 0.444 221 V N 8.055 128.025 119.914 0.094 0.000 2.284 221 V HA 0.283 4.404 4.120 0.002 0.000 0.274 221 V C -2.095 174.065 176.094 0.110 0.000 1.023 221 V CA -1.556 60.801 62.300 0.096 0.000 0.808 221 V CB 1.165 33.019 31.823 0.052 0.000 1.035 221 V HN 0.573 nan 8.190 nan 0.000 0.445 222 P HA 0.564 nan 4.420 nan 0.000 0.275 222 P C 0.256 177.641 177.300 0.141 0.000 1.228 222 P CA 0.537 63.744 63.100 0.178 0.000 0.786 222 P CB 2.132 33.975 31.700 0.239 0.000 0.927 223 G N 1.025 109.804 108.800 -0.035 0.000 2.452 223 G HA2 0.330 4.291 3.960 0.002 0.000 0.224 223 G HA3 0.330 4.291 3.960 0.002 0.000 0.224 223 G C -1.745 172.682 174.900 -0.789 0.000 1.208 223 G CA -0.706 44.115 45.100 -0.464 0.000 0.946 223 G HN 0.326 nan 8.290 nan 0.000 0.481 224 F N 0.637 120.483 119.950 -0.173 0.000 2.523 224 F HA 0.580 5.109 4.527 0.002 0.000 0.329 224 F C 1.645 177.404 175.800 -0.067 0.000 1.061 224 F CA -0.073 57.828 58.000 -0.165 0.000 0.967 224 F CB 2.054 40.956 39.000 -0.164 0.000 1.218 224 F HN 0.678 nan 8.300 nan 0.000 0.480 225 G N 0.831 109.726 108.800 0.157 0.000 2.511 225 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 225 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 225 G C -0.914 174.011 174.900 0.042 0.000 1.218 225 G CA 0.756 45.903 45.100 0.078 0.000 0.788 225 G HN 0.479 nan 8.290 nan 0.000 0.560 226 P HA -0.086 nan 4.420 nan 0.000 0.219 226 P C 1.781 179.093 177.300 0.020 0.000 1.144 226 P CA 2.297 65.402 63.100 0.008 0.000 0.806 226 P CB -0.058 31.640 31.700 -0.004 0.000 0.771 227 T N -4.707 109.881 114.554 0.057 0.000 3.499 227 T HA 0.356 4.707 4.350 0.002 0.000 0.227 227 T C 1.931 176.659 174.700 0.046 0.000 0.946 227 T CA 0.501 62.633 62.100 0.053 0.000 1.368 227 T CB -1.094 67.825 68.868 0.084 0.000 1.227 227 T HN -0.093 nan 8.240 nan 0.000 0.398 228 A N 1.901 124.756 122.820 0.058 0.000 1.884 228 A HA 0.097 4.418 4.320 0.002 0.000 0.219 228 A C 2.616 180.222 177.584 0.037 0.000 1.197 228 A CA 2.508 54.572 52.037 0.045 0.000 0.637 228 A CB -1.837 17.183 19.000 0.033 0.000 0.827 228 A HN 0.763 nan 8.150 nan 0.000 0.450 229 G N -0.964 107.854 108.800 0.030 0.000 2.418 229 G HA2 0.027 3.988 3.960 0.002 0.000 0.217 229 G HA3 0.027 3.988 3.960 0.002 0.000 0.217 229 G C 1.766 176.652 174.900 -0.022 0.000 1.158 229 G CA 1.501 46.606 45.100 0.009 0.000 0.771 229 G HN 0.901 nan 8.290 nan 0.000 0.545 230 A N 1.193 123.998 122.820 -0.024 0.000 1.940 230 A HA 0.230 4.551 4.320 0.002 0.000 0.219 230 A C 2.806 180.384 177.584 -0.010 0.000 1.176 230 A CA 2.262 54.278 52.037 -0.035 0.000 0.631 230 A CB -0.753 18.230 19.000 -0.027 0.000 0.814 230 A HN 0.794 nan 8.150 nan 0.000 0.446 231 A N -0.019 122.811 122.820 0.017 0.000 1.902 231 A HA -0.097 4.224 4.320 0.002 0.000 0.217 231 A C 2.125 179.760 177.584 0.084 0.000 1.181 231 A CA 1.560 53.625 52.037 0.046 0.000 0.623 231 A CB -0.576 18.463 19.000 0.066 0.000 0.818 231 A HN 0.515 nan 8.150 nan 0.000 0.443 232 I N -0.367 120.239 120.570 0.061 0.000 2.202 232 I HA -0.253 3.918 4.170 0.002 0.000 0.242 232 I C 2.961 179.109 176.117 0.051 0.000 1.091 232 I CA 1.053 62.389 61.300 0.061 0.000 1.368 232 I CB -0.410 37.608 38.000 0.031 0.000 1.058 232 I HN 0.349 nan 8.210 nan 0.000 0.410 233 A N 0.048 122.874 122.820 0.010 0.000 1.978 233 A HA -0.169 4.152 4.320 0.002 0.000 0.220 233 A C 2.352 179.936 177.584 0.000 0.000 1.170 233 A CA 2.193 54.222 52.037 -0.013 0.000 0.636 233 A CB -0.469 18.494 19.000 -0.062 0.000 0.810 233 A HN 0.443 nan 8.150 nan 0.000 0.448 234 S N -1.385 114.322 115.700 0.010 0.000 2.517 234 S HA 0.076 4.547 4.470 0.002 0.000 0.214 234 S C 0.687 175.291 174.600 0.006 0.000 0.991 234 S CA -0.543 57.654 58.200 -0.005 0.000 0.906 234 S CB -0.205 62.979 63.200 -0.027 0.000 0.789 234 S HN 0.678 nan 8.310 nan 0.000 0.513 235 H N 3.046 122.102 119.070 -0.023 0.000 2.964 235 H HA 0.061 4.618 4.556 0.001 0.000 0.328 235 H C 0.720 176.035 175.328 -0.021 0.000 1.030 235 H CA 0.645 56.681 56.048 -0.020 0.000 1.445 235 H CB 0.536 30.286 29.762 -0.020 0.000 1.449 235 H HN 0.169 nan 8.280 nan 0.000 0.581 236 E N 3.200 123.409 120.200 0.016 0.000 2.511 236 E HA -0.101 4.250 4.350 0.002 0.000 0.196 236 E C 0.648 177.336 176.600 0.146 0.000 1.066 236 E CA 0.503 56.935 56.400 0.053 0.000 0.871 236 E CB 0.277 29.958 29.700 -0.032 0.000 0.863 236 E HN 0.604 nan 8.360 nan 0.000 0.520 237 D N -0.524 120.089 120.400 0.355 0.000 2.433 237 D HA 0.017 4.658 4.640 0.002 0.000 0.211 237 D C -0.249 176.067 176.300 0.027 0.000 1.114 237 D CA 0.024 54.117 54.000 0.154 0.000 0.837 237 D CB 0.738 41.619 40.800 0.136 0.000 0.984 237 D HN -0.200 nan 8.370 nan 0.000 0.505 238 V N 1.933 121.870 119.914 0.039 0.000 2.488 238 V HA 0.092 4.213 4.120 0.002 0.000 0.277 238 V C 1.010 177.087 176.094 -0.028 0.000 1.046 238 V CA -0.142 62.136 62.300 -0.036 0.000 0.986 238 V CB 1.595 33.405 31.823 -0.022 0.000 0.989 238 V HN 0.091 nan 8.190 nan 0.000 0.475 239 D N 3.223 123.586 120.400 -0.063 0.000 2.234 239 D HA 0.024 4.665 4.640 0.002 0.000 0.205 239 D C 0.796 177.064 176.300 -0.054 0.000 0.962 239 D CA 0.983 54.946 54.000 -0.061 0.000 0.855 239 D CB 0.637 41.378 40.800 -0.098 0.000 0.951 239 D HN 0.532 nan 8.370 nan 0.000 0.500 240 K N 0.266 120.636 120.400 -0.050 0.000 2.546 240 K HA 0.360 4.680 4.320 0.002 0.000 0.264 240 K C -2.114 174.471 176.600 -0.025 0.000 0.937 240 K CA -0.606 55.650 56.287 -0.052 0.000 0.833 240 K CB 2.996 35.442 32.500 -0.090 0.000 1.378 240 K HN -0.191 nan 8.250 nan 0.000 0.432 241 V N 2.241 122.143 119.914 -0.020 0.000 2.483 241 V HA 0.747 4.868 4.120 0.002 0.000 0.297 241 V C -1.286 174.828 176.094 0.033 0.000 1.027 241 V CA -0.343 61.967 62.300 0.017 0.000 0.855 241 V CB 1.374 33.209 31.823 0.019 0.000 0.995 241 V HN 0.878 nan 8.190 nan 0.000 0.424 242 A N 7.021 129.884 122.820 0.073 0.000 2.256 242 A HA 0.784 5.105 4.320 0.002 0.000 0.317 242 A C -1.126 176.563 177.584 0.175 0.000 1.318 242 A CA -0.376 51.714 52.037 0.088 0.000 0.894 242 A CB 0.476 19.534 19.000 0.096 0.000 1.165 242 A HN 1.010 nan 8.150 nan 0.000 0.525 243 F N 2.465 122.415 119.950 -0.000 0.000 2.495 243 F HA 0.715 5.243 4.527 0.001 0.000 0.327 243 F C -0.263 175.538 175.800 0.001 0.000 1.103 243 F CA -0.281 57.721 58.000 0.005 0.000 0.949 243 F CB 2.225 41.223 39.000 -0.003 0.000 1.142 243 F HN 0.392 nan 8.300 nan 0.000 0.457 244 T N 4.376 118.429 114.554 -0.836 0.000 2.848 244 T HA 0.816 5.167 4.350 0.002 0.000 0.285 244 T C -0.135 173.913 174.700 -1.086 0.000 0.995 244 T CA -0.192 61.460 62.100 -0.746 0.000 0.970 244 T CB 1.218 69.918 68.868 -0.280 0.000 0.976 244 T HN 1.156 nan 8.240 nan 0.000 0.441 245 G N 1.715 110.018 108.800 -0.828 0.000 2.373 245 G HA2 0.333 4.293 3.960 0.002 0.000 0.250 245 G HA3 0.333 4.293 3.960 0.002 0.000 0.250 245 G C -0.302 174.415 174.900 -0.304 0.000 1.304 245 G CA -0.273 44.492 45.100 -0.558 0.000 0.948 245 G HN 1.177 nan 8.290 nan 0.000 0.474 246 S N -0.102 115.518 115.700 -0.134 0.000 2.642 246 S HA 0.231 4.702 4.470 0.002 0.000 0.308 246 S C 1.560 176.210 174.600 0.085 0.000 1.255 246 S CA 1.509 59.694 58.200 -0.026 0.000 1.057 246 S CB 0.577 63.814 63.200 0.062 0.000 0.785 246 S HN 1.321 nan 8.310 nan 0.000 0.500 247 T N 3.166 117.769 114.554 0.081 0.000 2.929 247 T HA -0.089 4.262 4.350 0.002 0.000 0.271 247 T C 1.507 176.288 174.700 0.134 0.000 1.085 247 T CA 1.520 63.709 62.100 0.147 0.000 1.125 247 T CB -0.318 68.711 68.868 0.268 0.000 0.874 247 T HN 0.862 nan 8.240 nan 0.000 0.494 248 E N 0.487 120.756 120.200 0.116 0.000 2.028 248 E HA -0.086 4.265 4.350 0.002 0.000 0.190 248 E C 1.861 178.509 176.600 0.080 0.000 0.984 248 E CA 0.687 57.138 56.400 0.084 0.000 0.800 248 E CB 0.007 29.748 29.700 0.068 0.000 0.758 248 E HN 0.217 nan 8.360 nan 0.000 0.448 249 I N 1.148 121.789 120.570 0.118 0.000 2.286 249 I HA -0.129 4.042 4.170 0.002 0.000 0.248 249 I C 2.462 178.567 176.117 -0.020 0.000 1.115 249 I CA 1.437 62.767 61.300 0.049 0.000 1.392 249 I CB -1.811 36.256 38.000 0.111 0.000 1.065 249 I HN 0.227 nan 8.210 nan 0.000 0.418 250 G N 1.135 110.075 108.800 0.233 0.000 2.475 250 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 250 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 250 G C 1.844 176.770 174.900 0.043 0.000 1.125 250 G CA 0.586 45.824 45.100 0.230 0.000 0.755 250 G HN 0.368 nan 8.290 nan 0.000 0.565 251 R N -0.119 120.397 120.500 0.026 0.000 2.096 251 R HA -0.033 4.308 4.340 0.002 0.000 0.235 251 R C 2.597 178.872 176.300 -0.042 0.000 1.127 251 R CA 1.227 57.325 56.100 -0.004 0.000 0.968 251 R CB -0.645 29.655 30.300 0.001 0.000 0.861 251 R HN 0.357 nan 8.270 nan 0.000 0.440 252 V N 1.584 121.453 119.914 -0.075 0.000 2.343 252 V HA -0.229 3.892 4.120 0.002 0.000 0.247 252 V C 2.342 178.362 176.094 -0.124 0.000 1.051 252 V CA 1.412 63.652 62.300 -0.101 0.000 1.036 252 V CB -0.465 31.282 31.823 -0.127 0.000 0.654 252 V HN 0.167 nan 8.190 nan 0.000 0.451 253 I N 0.157 120.619 120.570 -0.180 0.000 2.142 253 I HA -0.260 3.911 4.170 0.002 0.000 0.240 253 I C 2.554 178.625 176.117 -0.077 0.000 1.078 253 I CA 1.831 63.031 61.300 -0.167 0.000 1.343 253 I CB -1.396 36.474 38.000 -0.216 0.000 1.046 253 I HN 0.377 nan 8.210 nan 0.000 0.405 254 Q N 0.438 120.210 119.800 -0.047 0.000 2.170 254 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 254 Q C 2.224 178.204 176.000 -0.033 0.000 0.976 254 Q CA 1.317 57.103 55.803 -0.028 0.000 0.858 254 Q CB 0.062 28.791 28.738 -0.014 0.000 0.907 254 Q HN 0.338 nan 8.270 nan 0.000 0.433 255 V N 0.179 120.070 119.914 -0.039 0.000 2.379 255 V HA -0.172 3.948 4.120 0.002 0.000 0.245 255 V C 2.191 178.263 176.094 -0.038 0.000 1.044 255 V CA 1.494 63.772 62.300 -0.036 0.000 1.036 255 V CB -0.898 30.904 31.823 -0.036 0.000 0.664 255 V HN 0.510 nan 8.190 nan 0.000 0.453 256 A N 0.072 122.864 122.820 -0.046 0.000 1.940 256 A HA -0.127 4.194 4.320 0.002 0.000 0.219 256 A C 2.360 179.924 177.584 -0.034 0.000 1.176 256 A CA 2.187 54.197 52.037 -0.043 0.000 0.631 256 A CB -0.613 18.354 19.000 -0.055 0.000 0.814 256 A HN 0.560 nan 8.150 nan 0.000 0.446 257 A N -0.822 121.979 122.820 -0.032 0.000 1.930 257 A HA 0.273 4.594 4.320 0.002 0.000 0.215 257 A C 2.352 179.922 177.584 -0.024 0.000 1.176 257 A CA 1.504 53.526 52.037 -0.024 0.000 0.632 257 A CB -1.163 17.823 19.000 -0.024 0.000 0.819 257 A HN 0.693 nan 8.150 nan 0.000 0.445 258 G N -0.686 108.099 108.800 -0.026 0.000 2.443 258 G HA2 -0.046 3.914 3.960 0.002 0.000 0.219 258 G HA3 -0.046 3.914 3.960 0.002 0.000 0.219 258 G C 1.521 176.407 174.900 -0.024 0.000 1.131 258 G CA 1.281 46.366 45.100 -0.025 0.000 0.775 258 G HN 0.500 nan 8.290 nan 0.000 0.547 259 S N 0.239 115.924 115.700 -0.025 0.000 2.524 259 S HA 0.058 4.529 4.470 0.002 0.000 0.216 259 S C 2.374 176.959 174.600 -0.025 0.000 0.987 259 S CA 0.724 58.909 58.200 -0.025 0.000 0.909 259 S CB 0.267 63.451 63.200 -0.027 0.000 0.781 259 S HN 0.592 nan 8.310 nan 0.000 0.521 260 S N 3.508 119.194 115.700 -0.024 0.000 2.339 260 S HA 0.062 4.533 4.470 0.002 0.000 0.189 260 S C 1.106 175.695 174.600 -0.018 0.000 0.966 260 S CA 0.573 58.759 58.200 -0.023 0.000 0.925 260 S CB -0.462 62.727 63.200 -0.018 0.000 0.890 260 S HN 0.526 nan 8.310 nan 0.000 0.539 261 N N 0.853 119.545 118.700 -0.013 0.000 2.240 261 N HA 0.251 4.992 4.740 0.002 0.000 0.240 261 N C 0.033 175.535 175.510 -0.014 0.000 1.277 261 N CA -0.070 52.974 53.050 -0.011 0.000 0.873 261 N CB -0.347 38.139 38.487 -0.002 0.000 1.222 261 N HN 0.538 nan 8.380 nan 0.000 0.507 262 L N 0.148 121.360 121.223 -0.018 0.000 3.717 262 L HA -0.290 4.051 4.340 0.002 0.000 0.411 262 L C -0.216 176.640 176.870 -0.024 0.000 1.233 262 L CA 0.633 55.460 54.840 -0.022 0.000 0.917 262 L CB -1.784 40.262 42.059 -0.022 0.000 1.902 262 L HN 0.415 nan 8.230 nan 0.000 0.894 263 K N 0.156 120.543 120.400 -0.021 0.000 2.397 263 K HA 0.285 4.606 4.320 0.002 0.000 0.265 263 K C 0.592 177.170 176.600 -0.036 0.000 0.982 263 K CA -0.526 55.745 56.287 -0.026 0.000 0.931 263 K CB 0.498 32.987 32.500 -0.018 0.000 0.943 263 K HN 0.123 nan 8.250 nan 0.000 0.501 264 R N 1.153 121.624 120.500 -0.048 0.000 2.449 264 R HA 0.075 4.416 4.340 0.002 0.000 0.296 264 R C -1.027 175.236 176.300 -0.062 0.000 1.047 264 R CA -0.115 55.946 56.100 -0.064 0.000 1.018 264 R CB 0.331 30.578 30.300 -0.088 0.000 0.962 264 R HN 0.482 nan 8.270 nan 0.000 0.428 265 V N 3.635 123.515 119.914 -0.056 0.000 2.443 265 V HA 0.263 4.384 4.120 0.002 0.000 0.293 265 V C 0.067 176.134 176.094 -0.045 0.000 1.021 265 V CA -0.882 61.394 62.300 -0.039 0.000 0.848 265 V CB 1.678 33.488 31.823 -0.022 0.000 0.998 265 V HN 0.907 nan 8.190 nan 0.000 0.424 266 T N 3.618 118.145 114.554 -0.044 0.000 2.855 266 T HA 0.873 5.224 4.350 0.002 0.000 0.281 266 T C -0.850 173.854 174.700 0.006 0.000 1.007 266 T CA -0.677 61.395 62.100 -0.047 0.000 1.009 266 T CB 1.643 70.453 68.868 -0.096 0.000 0.983 266 T HN 0.402 nan 8.240 nan 0.000 0.455 267 L N 1.777 123.002 121.223 0.003 0.000 2.401 267 L HA 0.631 4.972 4.340 0.002 0.000 0.266 267 L C -0.444 176.403 176.870 -0.038 0.000 0.991 267 L CA -0.935 53.926 54.840 0.036 0.000 0.818 267 L CB 2.420 44.543 42.059 0.107 0.000 1.321 267 L HN 0.664 nan 8.230 nan 0.000 0.413 268 E N 3.853 123.994 120.200 -0.099 0.000 2.279 268 E HA 0.468 4.819 4.350 0.002 0.000 0.252 268 E C -0.901 175.602 176.600 -0.161 0.000 0.894 268 E CA -0.290 56.027 56.400 -0.138 0.000 0.785 268 E CB 2.487 32.076 29.700 -0.184 0.000 1.237 268 E HN 0.448 nan 8.360 nan 0.000 0.418 269 L N 0.388 121.560 121.223 -0.085 0.000 2.970 269 L HA 0.590 4.931 4.340 0.002 0.000 0.214 269 L C 1.461 178.283 176.870 -0.080 0.000 1.317 269 L CA -0.717 54.088 54.840 -0.058 0.000 1.187 269 L CB -0.063 42.033 42.059 0.062 0.000 2.155 269 L HN 0.437 nan 8.230 nan 0.000 0.554 270 G N -1.833 106.910 108.800 -0.096 0.000 2.546 270 G HA2 0.570 4.531 3.960 0.002 0.000 0.239 270 G HA3 0.570 4.531 3.960 0.002 0.000 0.239 270 G C -0.434 174.184 174.900 -0.469 0.000 1.476 270 G CA 0.110 45.064 45.100 -0.242 0.000 1.064 270 G HN 0.878 nan 8.290 nan 0.000 0.561 271 G N -2.262 106.014 108.800 -0.874 0.000 2.488 271 G HA2 0.478 4.439 3.960 0.002 0.000 0.301 271 G HA3 0.478 4.439 3.960 0.002 0.000 0.301 271 G C -1.386 173.116 174.900 -0.664 0.000 1.339 271 G CA -0.369 44.190 45.100 -0.903 0.000 0.803 271 G HN 0.611 nan 8.290 nan 0.000 0.482 272 K N 0.476 120.804 120.400 -0.121 0.000 3.439 272 K HA 0.415 4.736 4.320 0.002 0.000 0.170 272 K C -0.085 176.607 176.600 0.153 0.000 1.035 272 K CA -0.253 56.088 56.287 0.089 0.000 0.794 272 K CB 0.191 32.845 32.500 0.256 0.000 0.795 272 K HN 0.511 nan 8.250 nan 0.000 0.519 273 S N 3.326 119.115 115.700 0.149 0.000 2.544 273 S HA 0.112 4.583 4.470 0.002 0.000 0.290 273 S C -2.279 172.468 174.600 0.246 0.000 1.276 273 S CA -0.579 57.748 58.200 0.211 0.000 1.075 273 S CB 0.148 63.526 63.200 0.297 0.000 0.849 273 S HN 0.338 nan 8.310 nan 0.000 0.494 274 P HA 0.203 nan 4.420 nan 0.000 0.285 274 P C -1.022 176.487 177.300 0.350 0.000 1.259 274 P CA -0.631 62.670 63.100 0.334 0.000 0.794 274 P CB 0.509 32.363 31.700 0.257 0.000 0.940 275 N N 3.641 122.551 118.700 0.349 0.000 2.511 275 N HA 0.337 5.078 4.740 0.002 0.000 0.249 275 N C -0.883 174.818 175.510 0.318 0.000 0.971 275 N CA -0.608 52.647 53.050 0.341 0.000 0.938 275 N CB 0.373 38.956 38.487 0.161 0.000 1.131 275 N HN 0.317 nan 8.380 nan 0.000 0.505 276 I N 4.896 125.665 120.570 0.331 0.000 2.312 276 I HA 0.296 4.467 4.170 0.002 0.000 0.290 276 I C -0.237 176.082 176.117 0.336 0.000 1.008 276 I CA -0.718 60.752 61.300 0.283 0.000 1.226 276 I CB 1.230 39.294 38.000 0.107 0.000 1.371 276 I HN 0.379 nan 8.210 nan 0.000 0.468 277 I N 6.942 127.672 120.570 0.267 0.000 2.330 277 I HA 0.327 4.498 4.170 0.002 0.000 0.286 277 I C 0.209 176.478 176.117 0.254 0.000 1.025 277 I CA -0.504 60.916 61.300 0.200 0.000 1.197 277 I CB 0.702 38.623 38.000 -0.131 0.000 1.358 277 I HN 0.472 nan 8.210 nan 0.000 0.467 278 M N 3.642 123.415 119.600 0.288 0.000 2.163 278 M HA 0.159 4.640 4.480 0.002 0.000 0.305 278 M C 1.719 178.102 176.300 0.137 0.000 1.166 278 M CA -0.020 55.425 55.300 0.241 0.000 1.132 278 M CB 0.537 33.268 32.600 0.218 0.000 1.413 278 M HN 0.670 nan 8.290 nan 0.000 0.478 279 S N 0.434 116.182 115.700 0.080 0.000 2.399 279 S HA -0.164 4.307 4.470 0.002 0.000 0.231 279 S C 0.801 175.452 174.600 0.085 0.000 1.022 279 S CA 1.437 59.669 58.200 0.054 0.000 0.983 279 S CB -0.593 62.621 63.200 0.023 0.000 0.803 279 S HN 0.764 nan 8.310 nan 0.000 0.480 280 D N 1.864 122.324 120.400 0.100 0.000 2.336 280 D HA 0.442 5.083 4.640 0.002 0.000 0.228 280 D C 0.486 176.869 176.300 0.139 0.000 1.120 280 D CA 0.045 54.106 54.000 0.101 0.000 0.839 280 D CB -0.330 40.520 40.800 0.082 0.000 0.932 280 D HN 0.531 nan 8.370 nan 0.000 0.509 281 A N 0.207 123.136 122.820 0.181 0.000 2.313 281 A HA 0.309 4.630 4.320 0.002 0.000 0.261 281 A C -0.047 177.679 177.584 0.237 0.000 1.090 281 A CA -0.524 51.666 52.037 0.255 0.000 0.807 281 A CB 0.295 19.495 19.000 0.334 0.000 1.055 281 A HN 0.123 nan 8.150 nan 0.000 0.492 282 D N 1.176 121.753 120.400 0.295 0.000 2.352 282 D HA 0.219 4.860 4.640 0.002 0.000 0.245 282 D C 1.022 177.489 176.300 0.278 0.000 1.224 282 D CA -0.268 53.890 54.000 0.262 0.000 0.879 282 D CB 0.436 41.400 40.800 0.272 0.000 1.057 282 D HN 0.394 nan 8.370 nan 0.000 0.491 283 M N 3.561 123.279 119.600 0.197 0.000 2.110 283 M HA -0.220 4.261 4.480 0.002 0.000 0.257 283 M C 0.980 177.341 176.300 0.103 0.000 1.071 283 M CA 1.961 57.355 55.300 0.157 0.000 1.096 283 M CB -0.491 32.171 32.600 0.103 0.000 1.300 283 M HN 0.405 nan 8.290 nan 0.000 0.411 284 D N -0.937 119.528 120.400 0.109 0.000 2.106 284 D HA -0.247 4.394 4.640 0.002 0.000 0.191 284 D C 1.781 178.174 176.300 0.155 0.000 0.997 284 D CA 1.688 55.740 54.000 0.087 0.000 0.834 284 D CB -0.734 40.128 40.800 0.104 0.000 0.956 284 D HN 0.657 nan 8.370 nan 0.000 0.448 285 W N 1.578 122.914 121.300 0.059 0.000 2.355 285 W HA -0.195 4.467 4.660 0.002 0.000 0.309 285 W C 2.199 178.782 176.519 0.106 0.000 1.206 285 W CA 1.544 58.957 57.345 0.114 0.000 1.284 285 W CB -0.165 29.405 29.460 0.184 0.000 1.145 285 W HN 0.012 nan 8.180 nan 0.000 0.502 286 A N 0.310 123.211 122.820 0.135 0.000 1.908 286 A HA -0.206 4.114 4.320 0.002 0.000 0.218 286 A C 2.013 179.433 177.584 -0.273 0.000 1.181 286 A CA 2.338 54.248 52.037 -0.211 0.000 0.627 286 A CB -1.125 17.941 19.000 0.110 0.000 0.818 286 A HN 0.176 nan 8.150 nan 0.000 0.445 287 V N -0.128 119.648 119.914 -0.230 0.000 2.379 287 V HA -0.160 3.961 4.120 0.002 0.000 0.245 287 V C 2.607 178.537 176.094 -0.273 0.000 1.044 287 V CA 1.912 63.958 62.300 -0.423 0.000 1.036 287 V CB -0.542 31.003 31.823 -0.462 0.000 0.664 287 V HN 0.650 nan 8.190 nan 0.000 0.453 288 E N -0.021 120.045 120.200 -0.222 0.000 2.106 288 E HA -0.221 4.130 4.350 0.002 0.000 0.192 288 E C 2.236 178.719 176.600 -0.194 0.000 0.984 288 E CA 1.202 57.489 56.400 -0.188 0.000 0.806 288 E CB 0.028 29.634 29.700 -0.158 0.000 0.750 288 E HN 0.508 nan 8.360 nan 0.000 0.458 289 Q N -0.228 119.344 119.800 -0.381 0.000 2.137 289 Q HA 0.030 4.371 4.340 0.002 0.000 0.198 289 Q C 2.031 177.909 176.000 -0.203 0.000 0.960 289 Q CA 1.110 56.730 55.803 -0.306 0.000 0.847 289 Q CB -0.366 28.114 28.738 -0.430 0.000 0.915 289 Q HN 0.298 nan 8.270 nan 0.000 0.448 290 A N 0.213 122.871 122.820 -0.270 0.000 1.902 290 A HA -0.246 4.075 4.320 0.002 0.000 0.217 290 A C 1.964 179.507 177.584 -0.068 0.000 1.181 290 A CA 1.979 53.905 52.037 -0.184 0.000 0.623 290 A CB -0.874 18.136 19.000 0.017 0.000 0.818 290 A HN 0.494 nan 8.150 nan 0.000 0.443 291 H N -1.457 117.589 119.070 -0.040 0.000 2.319 291 H HA -0.172 4.385 4.556 0.001 0.000 0.299 291 H C 1.751 177.234 175.328 0.259 0.000 1.092 291 H CA 2.200 58.344 56.048 0.159 0.000 1.302 291 H CB -0.399 29.395 29.762 0.052 0.000 1.373 291 H HN 0.531 nan 8.280 nan 0.000 0.497 292 F N 0.549 120.526 119.950 0.044 0.000 2.102 292 F HA -0.193 4.335 4.527 0.002 0.000 0.298 292 F C 2.580 178.344 175.800 -0.060 0.000 1.105 292 F CA 1.178 59.184 58.000 0.009 0.000 1.239 292 F CB -0.527 38.435 39.000 -0.062 0.000 0.991 292 F HN 0.321 nan 8.300 nan 0.000 0.474 293 A N 0.687 123.223 122.820 -0.474 0.000 1.927 293 A HA -0.275 4.046 4.320 0.002 0.000 0.220 293 A C 2.122 179.395 177.584 -0.518 0.000 1.185 293 A CA 2.298 53.814 52.037 -0.868 0.000 0.639 293 A CB -1.125 16.984 19.000 -1.484 0.000 0.820 293 A HN 0.649 nan 8.150 nan 0.000 0.451 294 L N -3.413 117.569 121.223 -0.401 0.000 2.286 294 L HA 0.307 4.648 4.340 0.002 0.000 0.203 294 L C 1.849 178.464 176.870 -0.425 0.000 1.068 294 L CA 0.761 55.339 54.840 -0.436 0.000 0.811 294 L CB 0.081 41.780 42.059 -0.600 0.000 0.989 294 L HN 0.283 nan 8.230 nan 0.000 0.467 295 F N -0.798 119.030 119.950 -0.203 0.000 2.797 295 F HA 0.085 4.612 4.527 0.001 0.000 0.302 295 F C 0.870 176.674 175.800 0.006 0.000 1.130 295 F CA -0.256 57.636 58.000 -0.180 0.000 1.387 295 F CB -0.014 38.708 39.000 -0.464 0.000 1.107 295 F HN -0.034 nan 8.300 nan 0.000 0.577 296 F N 1.875 121.875 119.950 0.083 0.000 2.529 296 F HA 0.065 4.593 4.527 0.002 0.000 0.365 296 F C 1.135 176.988 175.800 0.089 0.000 1.102 296 F CA -0.396 57.719 58.000 0.192 0.000 1.271 296 F CB 0.240 39.373 39.000 0.220 0.000 1.120 296 F HN 0.093 nan 8.300 nan 0.000 0.579 297 N N 3.707 122.079 118.700 -0.545 0.000 2.738 297 N HA -0.298 4.443 4.740 0.002 0.000 0.249 297 N C -0.080 175.218 175.510 -0.354 0.000 1.047 297 N CA 1.374 54.027 53.050 -0.662 0.000 0.707 297 N CB -1.114 36.678 38.487 -1.157 0.000 0.937 297 N HN 0.821 nan 8.380 nan 0.000 0.545 298 Q N -2.039 117.677 119.800 -0.140 0.000 2.480 298 Q HA -0.170 4.171 4.340 0.002 0.000 0.265 298 Q C 1.218 177.154 176.000 -0.106 0.000 1.072 298 Q CA 2.235 58.003 55.803 -0.059 0.000 1.018 298 Q CB -1.880 26.816 28.738 -0.071 0.000 1.433 298 Q HN 1.272 nan 8.270 nan 0.000 0.513 299 G N -0.848 107.855 108.800 -0.163 0.000 2.175 299 G HA2 -0.395 3.566 3.960 0.002 0.000 0.265 299 G HA3 -0.395 3.566 3.960 0.002 0.000 0.265 299 G C 0.103 174.746 174.900 -0.428 0.000 0.979 299 G CA 0.553 45.504 45.100 -0.247 0.000 0.663 299 G HN 0.531 nan 8.290 nan 0.000 0.533 300 Q N -0.228 119.245 119.800 -0.544 0.000 3.207 300 Q HA 0.487 4.828 4.340 0.002 0.000 0.335 300 Q C -0.024 175.300 176.000 -1.127 0.000 1.374 300 Q CA -0.169 54.984 55.803 -1.082 0.000 1.023 300 Q CB 0.336 28.804 28.738 -0.450 0.000 1.576 300 Q HN 0.375 nan 8.270 nan 0.000 0.515 301 C N 0.099 118.920 119.300 -0.798 0.000 2.408 301 C HA 0.217 4.678 4.460 0.002 0.000 0.321 301 C C 1.961 176.971 174.990 0.033 0.000 1.245 301 C CA -1.009 57.906 59.018 -0.172 0.000 1.523 301 C CB 0.562 28.381 27.740 0.131 0.000 2.178 301 C HN 0.896 nan 8.230 nan 0.000 0.488 302 C N 0.076 119.579 119.300 0.338 0.000 2.410 302 C HA -0.109 4.351 4.460 0.002 0.000 0.281 302 C C 1.918 177.093 174.990 0.309 0.000 1.318 302 C CA 1.056 60.313 59.018 0.399 0.000 1.776 302 C CB -2.352 25.570 27.740 0.304 0.000 1.942 302 C HN 0.958 nan 8.230 nan 0.000 0.508 303 C N 0.729 120.266 119.300 0.395 0.000 2.778 303 C HA 0.727 5.188 4.460 0.002 0.000 0.294 303 C C 1.328 176.577 174.990 0.433 0.000 1.331 303 C CA -0.865 58.429 59.018 0.461 0.000 1.741 303 C CB -2.274 25.893 27.740 0.711 0.000 2.106 303 C HN 0.660 nan 8.230 nan 0.000 0.603 304 A N 1.176 124.149 122.820 0.255 0.000 2.561 304 A HA 0.441 4.762 4.320 0.002 0.000 0.234 304 A C 1.168 178.828 177.584 0.126 0.000 1.055 304 A CA 0.828 52.941 52.037 0.126 0.000 0.756 304 A CB -0.117 18.855 19.000 -0.046 0.000 0.986 304 A HN 1.155 nan 8.150 nan 0.000 0.505 305 G N 1.503 110.248 108.800 -0.090 0.000 3.102 305 G HA2 0.316 4.277 3.960 0.002 0.000 0.264 305 G HA3 0.316 4.277 3.960 0.002 0.000 0.264 305 G C 0.929 175.758 174.900 -0.117 0.000 0.788 305 G CA 0.370 45.388 45.100 -0.138 0.000 2.029 305 G HN 1.085 nan 8.290 nan 0.000 0.608 306 S N 0.572 116.251 115.700 -0.035 0.000 2.561 306 S HA 0.119 4.590 4.470 0.002 0.000 0.225 306 S C 1.065 175.635 174.600 -0.050 0.000 0.977 306 S CA 0.045 58.203 58.200 -0.070 0.000 0.926 306 S CB 0.477 63.650 63.200 -0.045 0.000 0.769 306 S HN 0.416 nan 8.310 nan 0.000 0.533 307 R N 1.684 122.182 120.500 -0.005 0.000 2.467 307 R HA 0.321 4.662 4.340 0.002 0.000 0.299 307 R C -1.296 174.974 176.300 -0.049 0.000 1.120 307 R CA -0.078 55.986 56.100 -0.061 0.000 0.940 307 R CB 1.443 31.753 30.300 0.018 0.000 1.161 307 R HN 0.101 nan 8.270 nan 0.000 0.506 308 T N 4.338 118.822 114.554 -0.116 0.000 2.794 308 T HA 0.275 4.626 4.350 0.002 0.000 0.304 308 T C -0.265 174.379 174.700 -0.093 0.000 0.973 308 T CA -0.105 61.971 62.100 -0.041 0.000 0.972 308 T CB -0.087 68.779 68.868 -0.004 0.000 0.952 308 T HN 0.184 nan 8.240 nan 0.000 0.509 309 F N 2.785 122.785 119.950 0.084 0.000 2.424 309 F HA 0.436 4.964 4.527 0.002 0.000 0.356 309 F C 0.347 176.343 175.800 0.327 0.000 1.110 309 F CA -0.706 57.433 58.000 0.230 0.000 1.161 309 F CB 0.798 39.849 39.000 0.086 0.000 1.115 309 F HN 0.184 nan 8.300 nan 0.000 0.507 310 V N 3.797 123.929 119.914 0.364 0.000 2.540 310 V HA 0.255 4.376 4.120 0.002 0.000 0.302 310 V C -0.097 175.765 176.094 -0.386 0.000 1.035 310 V CA -1.159 61.121 62.300 -0.034 0.000 0.873 310 V CB 1.565 33.178 31.823 -0.351 0.000 0.992 310 V HN 0.574 nan 8.190 nan 0.000 0.428 311 Q N 3.126 122.501 119.800 -0.709 0.000 2.300 311 Q HA -0.003 4.338 4.340 0.002 0.000 0.280 311 Q C 1.441 177.222 176.000 -0.365 0.000 1.033 311 Q CA 0.396 55.650 55.803 -0.916 0.000 0.903 311 Q CB 1.050 29.481 28.738 -0.512 0.000 1.195 311 Q HN 1.028 nan 8.270 nan 0.000 0.386 312 E N 2.903 122.909 120.200 -0.324 0.000 2.147 312 E HA -0.278 4.073 4.350 0.002 0.000 0.199 312 E C 0.313 176.894 176.600 -0.033 0.000 1.005 312 E CA 1.916 58.234 56.400 -0.136 0.000 0.810 312 E CB -0.010 29.603 29.700 -0.144 0.000 0.736 312 E HN 0.572 nan 8.360 nan 0.000 0.460 313 D N 0.920 121.286 120.400 -0.056 0.000 2.263 313 D HA -0.103 4.538 4.640 0.002 0.000 0.208 313 D C 1.834 178.153 176.300 0.032 0.000 0.971 313 D CA 1.496 55.492 54.000 -0.007 0.000 0.867 313 D CB -0.061 40.731 40.800 -0.014 0.000 0.929 313 D HN 0.657 nan 8.370 nan 0.000 0.492 314 I N -3.946 116.645 120.570 0.036 0.000 4.147 314 I HA 0.216 4.387 4.170 0.002 0.000 0.329 314 I C 1.558 177.751 176.117 0.126 0.000 1.424 314 I CA -0.618 60.730 61.300 0.080 0.000 1.127 314 I CB -0.105 37.942 38.000 0.078 0.000 1.128 314 I HN -0.209 nan 8.210 nan 0.000 0.417 315 Y N 2.680 122.974 120.300 -0.011 0.000 2.030 315 Y HA -0.306 4.244 4.550 0.001 0.000 0.274 315 Y C 2.151 178.107 175.900 0.093 0.000 1.153 315 Y CA 2.345 60.453 58.100 0.014 0.000 1.115 315 Y CB -0.057 38.386 38.460 -0.029 0.000 0.969 315 Y HN 0.180 nan 8.280 nan 0.000 0.488 316 D N 0.102 120.617 120.400 0.191 0.000 2.106 316 D HA -0.235 4.406 4.640 0.002 0.000 0.191 316 D C 2.119 178.425 176.300 0.010 0.000 0.997 316 D CA 1.826 55.882 54.000 0.093 0.000 0.834 316 D CB -0.545 40.336 40.800 0.136 0.000 0.956 316 D HN 0.585 nan 8.370 nan 0.000 0.448 317 E N -0.532 119.696 120.200 0.046 0.000 2.077 317 E HA -0.186 4.165 4.350 0.002 0.000 0.193 317 E C 2.159 178.765 176.600 0.010 0.000 0.989 317 E CA 0.544 56.960 56.400 0.027 0.000 0.800 317 E CB -0.232 29.495 29.700 0.046 0.000 0.746 317 E HN 0.217 nan 8.360 nan 0.000 0.452 318 F N 0.916 120.806 119.950 -0.100 0.000 2.069 318 F HA -0.267 4.261 4.527 0.001 0.000 0.298 318 F C 2.220 177.917 175.800 -0.171 0.000 1.113 318 F CA 1.573 59.499 58.000 -0.123 0.000 1.214 318 F CB -0.339 38.587 39.000 -0.124 0.000 0.978 318 F HN -0.127 nan 8.300 nan 0.000 0.474 319 V N 0.413 120.306 119.914 -0.034 0.000 2.252 319 V HA -0.371 3.750 4.120 0.002 0.000 0.249 319 V C 2.383 178.404 176.094 -0.122 0.000 1.056 319 V CA 2.390 64.602 62.300 -0.148 0.000 1.022 319 V CB -0.814 30.811 31.823 -0.330 0.000 0.641 319 V HN 0.405 nan 8.190 nan 0.000 0.445 320 E N -0.160 119.978 120.200 -0.103 0.000 2.049 320 E HA -0.277 4.074 4.350 0.002 0.000 0.198 320 E C 2.512 179.038 176.600 -0.124 0.000 1.007 320 E CA 1.834 58.182 56.400 -0.088 0.000 0.809 320 E CB -0.105 29.559 29.700 -0.061 0.000 0.749 320 E HN 0.534 nan 8.360 nan 0.000 0.450 321 R N -0.104 120.290 120.500 -0.176 0.000 2.092 321 R HA -0.051 4.290 4.340 0.002 0.000 0.231 321 R C 2.573 178.726 176.300 -0.245 0.000 1.119 321 R CA 1.316 57.288 56.100 -0.213 0.000 0.970 321 R CB -0.075 30.072 30.300 -0.255 0.000 0.864 321 R HN 0.034 nan 8.270 nan 0.000 0.440 322 S N 0.246 115.774 115.700 -0.287 0.000 2.368 322 S HA -0.095 4.376 4.470 0.002 0.000 0.224 322 S C 2.106 176.655 174.600 -0.085 0.000 1.029 322 S CA 1.158 59.239 58.200 -0.198 0.000 0.988 322 S CB -0.167 62.932 63.200 -0.168 0.000 0.838 322 S HN 0.051 nan 8.310 nan 0.000 0.462 323 V N 2.210 122.076 119.914 -0.080 0.000 2.295 323 V HA -0.200 3.921 4.120 0.002 0.000 0.246 323 V C 2.719 178.759 176.094 -0.091 0.000 1.049 323 V CA 1.705 63.970 62.300 -0.058 0.000 1.024 323 V CB -1.274 30.519 31.823 -0.050 0.000 0.648 323 V HN 0.539 nan 8.190 nan 0.000 0.447 324 A N 0.282 123.037 122.820 -0.110 0.000 1.883 324 A HA -0.301 4.020 4.320 0.002 0.000 0.217 324 A C 2.289 179.775 177.584 -0.163 0.000 1.186 324 A CA 2.343 54.309 52.037 -0.119 0.000 0.624 324 A CB -0.622 18.310 19.000 -0.113 0.000 0.822 324 A HN 0.442 nan 8.150 nan 0.000 0.444 325 R N 0.234 120.606 120.500 -0.213 0.000 2.103 325 R HA -0.141 4.199 4.340 0.002 0.000 0.242 325 R C 2.149 178.227 176.300 -0.370 0.000 1.142 325 R CA 2.201 58.091 56.100 -0.350 0.000 0.960 325 R CB -1.086 28.954 30.300 -0.434 0.000 0.858 325 R HN 0.449 nan 8.270 nan 0.000 0.439 326 A N 0.141 122.834 122.820 -0.212 0.000 1.898 326 A HA -0.134 4.186 4.320 0.002 0.000 0.216 326 A C 2.075 179.556 177.584 -0.172 0.000 1.181 326 A CA 1.748 53.668 52.037 -0.194 0.000 0.620 326 A CB -0.387 18.541 19.000 -0.119 0.000 0.819 326 A HN 0.379 nan 8.150 nan 0.000 0.442 327 K N 0.344 120.665 120.400 -0.131 0.000 2.211 327 K HA -0.089 4.232 4.320 0.002 0.000 0.203 327 K C 2.228 178.766 176.600 -0.104 0.000 1.050 327 K CA 1.354 57.581 56.287 -0.100 0.000 0.945 327 K CB -0.104 32.348 32.500 -0.080 0.000 0.732 327 K HN 0.657 nan 8.250 nan 0.000 0.451 328 S N 0.556 116.178 115.700 -0.131 0.000 2.481 328 S HA -0.080 4.391 4.470 0.002 0.000 0.231 328 S C 0.953 175.482 174.600 -0.118 0.000 0.996 328 S CA -0.006 58.120 58.200 -0.124 0.000 0.942 328 S CB -0.118 62.994 63.200 -0.147 0.000 0.768 328 S HN 0.142 nan 8.310 nan 0.000 0.520 329 R N 1.690 122.108 120.500 -0.136 0.000 2.404 329 R HA 0.249 4.590 4.340 0.002 0.000 0.315 329 R C -1.075 175.191 176.300 -0.056 0.000 1.032 329 R CA -0.130 55.912 56.100 -0.096 0.000 0.992 329 R CB 0.250 30.483 30.300 -0.112 0.000 0.959 329 R HN 0.175 nan 8.270 nan 0.000 0.428 330 V N 6.264 126.159 119.914 -0.032 0.000 2.455 330 V HA 0.132 4.253 4.120 0.002 0.000 0.273 330 V C 0.032 176.131 176.094 0.009 0.000 1.045 330 V CA -0.283 62.005 62.300 -0.020 0.000 0.976 330 V CB 1.398 33.209 31.823 -0.019 0.000 0.993 330 V HN 0.467 nan 8.190 nan 0.000 0.475 331 V N 4.934 124.850 119.914 0.004 0.000 2.459 331 V HA 1.004 5.125 4.120 0.002 0.000 0.295 331 V C 0.618 176.671 176.094 -0.067 0.000 1.029 331 V CA 0.587 62.915 62.300 0.048 0.000 0.874 331 V CB 0.952 32.832 31.823 0.095 0.000 0.985 331 V HN 1.141 nan 8.190 nan 0.000 0.438 332 G N 3.792 112.567 108.800 -0.043 0.000 2.452 332 G HA2 0.091 4.052 3.960 0.002 0.000 0.224 332 G HA3 0.091 4.052 3.960 0.002 0.000 0.224 332 G C -0.813 174.081 174.900 -0.011 0.000 1.208 332 G CA -0.703 44.205 45.100 -0.321 0.000 0.946 332 G HN 0.667 nan 8.290 nan 0.000 0.481 333 N N 2.334 121.016 118.700 -0.031 0.000 2.374 333 N HA 0.187 4.927 4.740 0.002 0.000 0.269 333 N C -0.685 174.895 175.510 0.115 0.000 1.310 333 N CA -0.892 52.218 53.050 0.101 0.000 0.877 333 N CB 1.383 39.917 38.487 0.077 0.000 1.096 333 N HN 0.105 nan 8.380 nan 0.000 0.484 334 P HA -0.119 nan 4.420 nan 0.000 0.222 334 P C 0.751 177.996 177.300 -0.091 0.000 1.147 334 P CA 1.274 64.347 63.100 -0.045 0.000 0.790 334 P CB -0.043 31.541 31.700 -0.195 0.000 0.780 335 F N -0.411 119.584 119.950 0.075 0.000 2.811 335 F HA 0.077 4.605 4.527 0.002 0.000 0.301 335 F C 1.259 177.076 175.800 0.028 0.000 1.151 335 F CA -0.015 58.007 58.000 0.036 0.000 1.412 335 F CB 0.053 39.036 39.000 -0.028 0.000 1.113 335 F HN -0.120 nan 8.300 nan 0.000 0.579 336 D N 0.098 120.603 120.400 0.175 0.000 2.249 336 D HA 0.024 4.665 4.640 0.002 0.000 0.246 336 D C 1.162 177.520 176.300 0.096 0.000 1.114 336 D CA 0.209 54.274 54.000 0.108 0.000 0.854 336 D CB 1.604 42.442 40.800 0.062 0.000 1.132 336 D HN 0.139 nan 8.370 nan 0.000 0.461 337 S N 4.157 119.909 115.700 0.086 0.000 2.387 337 S HA -0.206 4.265 4.470 0.002 0.000 0.230 337 S C 1.449 176.080 174.600 0.051 0.000 1.035 337 S CA 0.865 59.111 58.200 0.077 0.000 1.014 337 S CB -0.078 63.157 63.200 0.059 0.000 0.836 337 S HN 0.538 nan 8.310 nan 0.000 0.466 338 K N 1.082 121.502 120.400 0.034 0.000 2.365 338 K HA 0.075 4.396 4.320 0.002 0.000 0.199 338 K C 0.225 176.838 176.600 0.020 0.000 1.045 338 K CA 0.509 56.807 56.287 0.017 0.000 0.962 338 K CB -0.421 32.080 32.500 0.002 0.000 0.759 338 K HN 0.328 nan 8.250 nan 0.000 0.469 339 T N 1.904 116.480 114.554 0.036 0.000 2.817 339 T HA 0.029 4.380 4.350 0.002 0.000 0.295 339 T C 0.908 175.640 174.700 0.053 0.000 0.958 339 T CA 0.358 62.484 62.100 0.044 0.000 1.157 339 T CB 0.937 69.842 68.868 0.062 0.000 0.898 339 T HN 0.187 nan 8.240 nan 0.000 0.536 340 E N 1.771 122.002 120.200 0.052 0.000 2.340 340 E HA 0.076 4.427 4.350 0.002 0.000 0.198 340 E C 0.771 177.425 176.600 0.091 0.000 0.961 340 E CA 0.160 56.600 56.400 0.067 0.000 0.905 340 E CB 0.585 30.317 29.700 0.052 0.000 0.884 340 E HN 0.530 nan 8.360 nan 0.000 0.491 341 Q N 0.233 120.090 119.800 0.094 0.000 2.292 341 Q HA 0.419 4.760 4.340 0.002 0.000 0.270 341 Q C -0.516 175.583 176.000 0.164 0.000 1.024 341 Q CA -0.615 55.256 55.803 0.114 0.000 0.768 341 Q CB 1.764 30.573 28.738 0.120 0.000 1.250 341 Q HN 0.159 nan 8.270 nan 0.000 0.447 342 G N 3.215 112.080 108.800 0.109 0.000 2.509 342 G HA2 0.555 4.516 3.960 0.002 0.000 0.269 342 G HA3 0.555 4.516 3.960 0.002 0.000 0.269 342 G C -2.544 172.308 174.900 -0.079 0.000 1.416 342 G CA -0.892 44.270 45.100 0.103 0.000 1.052 342 G HN 0.544 nan 8.290 nan 0.000 0.542 343 P HA 0.235 nan 4.420 nan 0.000 0.282 343 P C -0.795 176.334 177.300 -0.285 0.000 1.259 343 P CA -0.609 62.022 63.100 -0.782 0.000 0.826 343 P CB 1.201 32.068 31.700 -1.387 0.000 1.064 344 Q N 0.508 120.235 119.800 -0.121 0.000 2.432 344 Q HA 0.001 4.342 4.340 0.002 0.000 0.264 344 Q C 1.376 177.305 176.000 -0.118 0.000 1.035 344 Q CA -0.001 55.779 55.803 -0.038 0.000 0.908 344 Q CB 0.146 28.939 28.738 0.090 0.000 1.280 344 Q HN 0.245 nan 8.270 nan 0.000 0.455 345 V N 0.967 120.738 119.914 -0.238 0.000 2.407 345 V HA -0.203 3.917 4.120 0.002 0.000 0.248 345 V C 0.310 176.166 176.094 -0.397 0.000 1.055 345 V CA 2.612 64.685 62.300 -0.379 0.000 1.049 345 V CB -0.059 31.247 31.823 -0.861 0.000 0.662 345 V HN 0.993 nan 8.190 nan 0.000 0.455 346 D N -3.031 117.047 120.400 -0.537 0.000 2.692 346 D HA 0.098 4.739 4.640 0.002 0.000 0.303 346 D C 0.694 176.389 176.300 -1.007 0.000 1.278 346 D CA 0.069 53.624 54.000 -0.741 0.000 0.852 346 D CB 0.650 41.148 40.800 -0.503 0.000 1.375 346 D HN 0.111 nan 8.370 nan 0.000 0.453 347 E N -0.329 119.209 120.200 -1.104 0.000 2.106 347 E HA -0.167 4.184 4.350 0.002 0.000 0.192 347 E C 0.929 177.393 176.600 -0.227 0.000 0.984 347 E CA 1.636 57.608 56.400 -0.713 0.000 0.806 347 E CB -0.261 29.214 29.700 -0.374 0.000 0.750 347 E HN 0.460 nan 8.360 nan 0.000 0.458 348 T N 1.246 115.669 114.554 -0.219 0.000 2.684 348 T HA -0.178 4.173 4.350 0.002 0.000 0.267 348 T C 1.838 176.491 174.700 -0.078 0.000 1.036 348 T CA 1.429 63.459 62.100 -0.116 0.000 1.148 348 T CB -0.215 68.586 68.868 -0.112 0.000 0.863 348 T HN 0.161 nan 8.240 nan 0.000 0.436 349 Q N 0.098 119.829 119.800 -0.115 0.000 2.096 349 Q HA -0.028 4.312 4.340 0.002 0.000 0.204 349 Q C 2.050 178.080 176.000 0.049 0.000 0.982 349 Q CA 1.199 56.986 55.803 -0.026 0.000 0.850 349 Q CB -0.746 27.931 28.738 -0.102 0.000 0.901 349 Q HN 0.554 nan 8.270 nan 0.000 0.422 350 F N 1.919 121.778 119.950 -0.151 0.000 2.095 350 F HA -0.220 4.309 4.527 0.003 0.000 0.298 350 F C 1.883 177.674 175.800 -0.015 0.000 1.104 350 F CA 1.653 59.614 58.000 -0.066 0.000 1.232 350 F CB -0.016 38.930 39.000 -0.089 0.000 0.987 350 F HN 0.023 nan 8.300 nan 0.000 0.475 351 K N -0.141 120.221 120.400 -0.063 0.000 2.155 351 K HA -0.147 4.174 4.320 0.002 0.000 0.203 351 K C 2.132 178.653 176.600 -0.131 0.000 1.052 351 K CA 1.223 57.424 56.287 -0.143 0.000 0.948 351 K CB -0.235 32.234 32.500 -0.053 0.000 0.728 351 K HN 0.220 nan 8.250 nan 0.000 0.448 352 K N 1.406 121.761 120.400 -0.075 0.000 2.025 352 K HA -0.068 4.253 4.320 0.002 0.000 0.207 352 K C 2.013 178.594 176.600 -0.031 0.000 1.049 352 K CA 1.107 57.343 56.287 -0.085 0.000 0.933 352 K CB -0.014 32.490 32.500 0.007 0.000 0.714 352 K HN 0.030 nan 8.250 nan 0.000 0.438 353 I N 0.971 121.592 120.570 0.085 0.000 2.315 353 I HA -0.268 3.903 4.170 0.002 0.000 0.248 353 I C 2.032 178.198 176.117 0.082 0.000 1.117 353 I CA 0.883 62.293 61.300 0.185 0.000 1.404 353 I CB -0.100 37.984 38.000 0.140 0.000 1.071 353 I HN 0.160 nan 8.210 nan 0.000 0.419 354 L N 0.270 121.441 121.223 -0.087 0.000 2.046 354 L HA -0.141 4.200 4.340 0.002 0.000 0.208 354 L C 2.660 179.505 176.870 -0.041 0.000 1.077 354 L CA 1.639 56.408 54.840 -0.119 0.000 0.747 354 L CB -1.095 40.792 42.059 -0.286 0.000 0.896 354 L HN 0.328 nan 8.230 nan 0.000 0.432 355 G N -1.398 107.351 108.800 -0.084 0.000 2.408 355 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 355 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 355 G C 1.408 176.283 174.900 -0.041 0.000 1.150 355 G CA 0.430 45.472 45.100 -0.096 0.000 0.776 355 G HN 0.305 nan 8.290 nan 0.000 0.542 356 Y N 0.626 120.937 120.300 0.019 0.000 2.165 356 Y HA -0.122 4.429 4.550 0.003 0.000 0.286 356 Y C 2.781 178.725 175.900 0.074 0.000 1.155 356 Y CA 0.788 58.910 58.100 0.036 0.000 1.164 356 Y CB -0.064 38.426 38.460 0.050 0.000 0.978 356 Y HN 0.143 nan 8.280 nan 0.000 0.513 357 I N -0.094 120.649 120.570 0.289 0.000 2.286 357 I HA -0.336 3.835 4.170 0.002 0.000 0.248 357 I C 2.422 178.712 176.117 0.287 0.000 1.115 357 I CA 1.349 62.861 61.300 0.354 0.000 1.392 357 I CB -0.550 37.586 38.000 0.227 0.000 1.065 357 I HN 0.389 nan 8.210 nan 0.000 0.418 358 N N 0.818 119.607 118.700 0.147 0.000 2.069 358 N HA -0.181 4.560 4.740 0.002 0.000 0.191 358 N C 1.752 177.307 175.510 0.076 0.000 1.031 358 N CA 2.175 55.282 53.050 0.096 0.000 0.852 358 N CB 0.050 38.558 38.487 0.036 0.000 1.018 358 N HN 0.268 nan 8.380 nan 0.000 0.423 359 T N -0.179 114.407 114.554 0.055 0.000 2.708 359 T HA -0.059 4.292 4.350 0.002 0.000 0.266 359 T C 1.822 176.489 174.700 -0.055 0.000 1.037 359 T CA 1.340 63.449 62.100 0.015 0.000 1.146 359 T CB -0.838 68.056 68.868 0.043 0.000 0.865 359 T HN 0.465 nan 8.240 nan 0.000 0.435 360 G N 1.505 110.210 108.800 -0.157 0.000 2.440 360 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 360 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 360 G C 1.634 176.326 174.900 -0.346 0.000 1.154 360 G CA 1.040 45.817 45.100 -0.538 0.000 0.767 360 G HN 0.418 nan 8.290 nan 0.000 0.552 361 K N -0.117 120.273 120.400 -0.017 0.000 2.002 361 K HA -0.093 4.227 4.320 0.002 0.000 0.209 361 K C 2.852 179.484 176.600 0.053 0.000 1.048 361 K CA 1.469 57.843 56.287 0.146 0.000 0.930 361 K CB -0.134 32.492 32.500 0.210 0.000 0.714 361 K HN 0.174 nan 8.250 nan 0.000 0.438 362 Q N 0.742 120.558 119.800 0.028 0.000 2.197 362 Q HA -0.217 4.124 4.340 0.002 0.000 0.207 362 Q C 1.621 177.620 176.000 -0.003 0.000 0.984 362 Q CA 1.556 57.367 55.803 0.014 0.000 0.869 362 Q CB -0.194 28.549 28.738 0.009 0.000 0.906 362 Q HN 0.507 nan 8.270 nan 0.000 0.426 363 E N -0.648 119.534 120.200 -0.030 0.000 2.427 363 E HA 0.063 4.414 4.350 0.002 0.000 0.196 363 E C 0.786 177.368 176.600 -0.030 0.000 1.028 363 E CA 0.420 56.796 56.400 -0.040 0.000 0.864 363 E CB 0.170 29.826 29.700 -0.074 0.000 0.813 363 E HN 0.541 nan 8.360 nan 0.000 0.514 364 G N 0.860 109.651 108.800 -0.015 0.000 2.148 364 G HA2 -0.236 3.725 3.960 0.002 0.000 0.203 364 G HA3 -0.236 3.725 3.960 0.002 0.000 0.203 364 G C 0.255 175.166 174.900 0.018 0.000 0.993 364 G CA -0.149 44.957 45.100 0.010 0.000 0.661 364 G HN 0.428 nan 8.290 nan 0.000 0.518 365 A N 0.056 122.861 122.820 -0.025 0.000 2.440 365 A HA 0.630 4.951 4.320 0.002 0.000 0.251 365 A C 0.600 178.327 177.584 0.239 0.000 1.089 365 A CA 0.512 52.547 52.037 -0.005 0.000 0.779 365 A CB 0.360 19.115 19.000 -0.408 0.000 1.022 365 A HN 0.492 nan 8.150 nan 0.000 0.492 366 K N 2.099 122.661 120.400 0.269 0.000 2.278 366 K HA 0.252 4.573 4.320 0.002 0.000 0.289 366 K C -0.546 176.228 176.600 0.290 0.000 1.080 366 K CA -0.214 56.221 56.287 0.246 0.000 0.934 366 K CB -0.074 32.534 32.500 0.180 0.000 1.093 366 K HN 0.574 nan 8.250 nan 0.000 0.459 367 L N 5.871 127.223 121.223 0.216 0.000 2.361 367 L HA 0.138 4.479 4.340 0.002 0.000 0.278 367 L C -0.006 176.822 176.870 -0.070 0.000 1.113 367 L CA 0.555 55.355 54.840 -0.065 0.000 0.849 367 L CB 0.516 42.521 42.059 -0.089 0.000 1.155 367 L HN 0.775 nan 8.230 nan 0.000 0.452 368 L N 4.756 125.908 121.223 -0.120 0.000 2.609 368 L HA 0.252 4.593 4.340 0.002 0.000 0.230 368 L C 0.232 177.061 176.870 -0.069 0.000 1.087 368 L CA 0.152 54.960 54.840 -0.053 0.000 0.874 368 L CB 0.168 42.215 42.059 -0.020 0.000 1.114 368 L HN 0.842 nan 8.230 nan 0.000 0.488 369 C N -3.579 115.655 119.300 -0.110 0.000 3.231 369 C HA 0.706 5.167 4.460 0.002 0.000 0.343 369 C C 0.926 175.858 174.990 -0.097 0.000 1.349 369 C CA -0.583 58.386 59.018 -0.081 0.000 1.209 369 C CB 0.748 28.453 27.740 -0.058 0.000 1.475 369 C HN 0.572 nan 8.230 nan 0.000 0.460 370 G N 0.735 109.500 108.800 -0.059 0.000 2.602 370 G HA2 0.306 4.267 3.960 0.002 0.000 0.306 370 G HA3 0.306 4.267 3.960 0.002 0.000 0.306 370 G C 1.357 176.222 174.900 -0.059 0.000 1.301 370 G CA 2.486 47.563 45.100 -0.038 0.000 0.974 370 G HN 3.380 nan 8.290 nan 0.000 0.547 371 G N -2.317 106.457 108.800 -0.044 0.000 2.168 371 G HA2 0.495 4.456 3.960 0.002 0.000 0.197 371 G HA3 0.495 4.456 3.960 0.002 0.000 0.197 371 G C 1.304 176.204 174.900 0.001 0.000 0.997 371 G CA 0.786 45.856 45.100 -0.049 0.000 0.658 371 G HN 2.641 nan 8.290 nan 0.000 0.513 372 G N -1.012 107.800 108.800 0.021 0.000 2.650 372 G HA2 0.618 4.578 3.960 0.002 0.000 0.310 372 G HA3 0.618 4.578 3.960 0.002 0.000 0.310 372 G C -0.640 174.308 174.900 0.082 0.000 1.270 372 G CA -0.552 44.566 45.100 0.029 0.000 0.810 372 G HN 0.653 nan 8.290 nan 0.000 0.493 373 I N 1.487 122.127 120.570 0.116 0.000 2.588 373 I HA 0.353 4.524 4.170 0.002 0.000 0.283 373 I C 1.355 177.576 176.117 0.172 0.000 1.119 373 I CA 0.074 61.515 61.300 0.235 0.000 1.419 373 I CB 1.746 39.922 38.000 0.293 0.000 1.394 373 I HN 0.576 nan 8.210 nan 0.000 0.562 374 A N 5.043 127.983 122.820 0.201 0.000 2.252 374 A HA 0.701 5.022 4.320 0.002 0.000 0.213 374 A C 0.693 178.296 177.584 0.031 0.000 1.188 374 A CA 0.462 52.561 52.037 0.105 0.000 0.863 374 A CB 0.231 19.300 19.000 0.114 0.000 0.893 374 A HN 0.783 nan 8.150 nan 0.000 0.495 375 A N -0.146 122.712 122.820 0.063 0.000 2.604 375 A HA 0.521 4.842 4.320 0.002 0.000 0.295 375 A C -0.216 177.386 177.584 0.030 0.000 1.067 375 A CA 0.076 52.095 52.037 -0.030 0.000 0.683 375 A CB 0.490 19.353 19.000 -0.228 0.000 1.281 375 A HN 0.118 nan 8.150 nan 0.000 0.407 376 D N 0.340 120.737 120.400 -0.005 0.000 2.312 376 D HA -0.026 4.615 4.640 0.002 0.000 0.211 376 D C 0.660 176.956 176.300 -0.007 0.000 0.964 376 D CA 0.856 54.862 54.000 0.011 0.000 0.877 376 D CB 0.246 41.044 40.800 -0.003 0.000 0.924 376 D HN 0.363 nan 8.370 nan 0.000 0.515 377 R N 0.232 120.719 120.500 -0.021 0.000 2.562 377 R HA 0.514 4.855 4.340 0.002 0.000 0.298 377 R C 0.324 176.643 176.300 0.032 0.000 0.961 377 R CA 0.317 56.394 56.100 -0.038 0.000 0.881 377 R CB 1.457 31.733 30.300 -0.041 0.000 1.159 377 R HN 0.244 nan 8.270 nan 0.000 0.450 378 G N 2.333 111.013 108.800 -0.200 0.000 2.728 378 G HA2 -0.291 3.670 3.960 0.002 0.000 0.294 378 G HA3 -0.291 3.670 3.960 0.002 0.000 0.294 378 G C -0.803 173.634 174.900 -0.772 0.000 1.342 378 G CA -0.372 44.443 45.100 -0.475 0.000 0.866 378 G HN 0.667 nan 8.290 nan 0.000 0.534 379 Y N -0.139 119.771 120.300 -0.650 0.000 2.839 379 Y HA 0.518 5.068 4.550 0.001 0.000 0.361 379 Y C 0.732 176.341 175.900 -0.485 0.000 1.008 379 Y CA -0.826 56.732 58.100 -0.903 0.000 1.534 379 Y CB -0.017 38.078 38.460 -0.609 0.000 1.395 379 Y HN 0.318 nan 8.280 nan 0.000 0.534 380 F N 1.431 121.347 119.950 -0.057 0.000 2.412 380 F HA 0.435 4.963 4.527 0.001 0.000 0.348 380 F C 0.192 176.180 175.800 0.314 0.000 1.102 380 F CA -0.641 57.428 58.000 0.116 0.000 1.196 380 F CB 0.560 39.580 39.000 0.033 0.000 1.144 380 F HN -0.018 nan 8.300 nan 0.000 0.541 381 I N 1.969 122.787 120.570 0.413 0.000 2.608 381 I HA 0.236 4.407 4.170 0.002 0.000 0.295 381 I C -0.601 175.647 176.117 0.218 0.000 1.049 381 I CA -1.017 60.471 61.300 0.313 0.000 1.063 381 I CB 2.050 40.197 38.000 0.245 0.000 1.248 381 I HN 0.515 nan 8.210 nan 0.000 0.424 382 Q N 5.732 125.625 119.800 0.154 0.000 2.330 382 Q HA 0.152 4.493 4.340 0.002 0.000 0.279 382 Q C -2.284 173.781 176.000 0.109 0.000 1.024 382 Q CA -1.432 54.431 55.803 0.100 0.000 0.900 382 Q CB 0.074 28.846 28.738 0.055 0.000 1.221 382 Q HN 0.233 nan 8.270 nan 0.000 0.396 383 P HA -0.053 nan 4.420 nan 0.000 0.261 383 P C -1.093 176.286 177.300 0.132 0.000 1.203 383 P CA 0.491 63.661 63.100 0.116 0.000 0.767 383 P CB 0.503 32.075 31.700 -0.213 0.000 0.785 384 T N 3.108 117.803 114.554 0.235 0.000 2.823 384 T HA 0.446 4.797 4.350 0.002 0.000 0.279 384 T C -0.299 174.453 174.700 0.086 0.000 0.998 384 T CA -0.435 61.695 62.100 0.050 0.000 0.994 384 T CB 1.044 69.873 68.868 -0.065 0.000 0.960 384 T HN -0.058 nan 8.240 nan 0.000 0.448 385 V N 4.000 123.890 119.914 -0.041 0.000 2.409 385 V HA 0.452 4.573 4.120 0.002 0.000 0.290 385 V C -0.818 175.221 176.094 -0.091 0.000 1.017 385 V CA -0.885 61.424 62.300 0.015 0.000 0.841 385 V CB 0.885 32.756 31.823 0.079 0.000 1.003 385 V HN 0.837 nan 8.190 nan 0.000 0.426 386 F N 2.536 122.518 119.950 0.053 0.000 2.394 386 F HA 0.721 5.248 4.527 0.000 0.000 0.340 386 F C 1.073 176.905 175.800 0.054 0.000 1.105 386 F CA -0.049 57.979 58.000 0.045 0.000 1.124 386 F CB 1.775 40.793 39.000 0.030 0.000 1.145 386 F HN 0.573 nan 8.300 nan 0.000 0.505 387 G N 0.871 109.854 108.800 0.306 0.000 2.471 387 G HA2 0.300 4.261 3.960 0.002 0.000 0.332 387 G HA3 0.300 4.261 3.960 0.002 0.000 0.332 387 G C -0.570 174.474 174.900 0.240 0.000 1.176 387 G CA -0.626 44.621 45.100 0.246 0.000 0.949 387 G HN 0.727 nan 8.290 nan 0.000 0.488 388 D N -1.061 119.511 120.400 0.286 0.000 2.737 388 D HA -0.167 4.474 4.640 0.002 0.000 0.233 388 D C 0.772 177.119 176.300 0.077 0.000 1.155 388 D CA 0.673 54.763 54.000 0.149 0.000 0.667 388 D CB -1.071 39.791 40.800 0.103 0.000 1.060 388 D HN 0.186 nan 8.370 nan 0.000 0.427 389 V N 0.757 120.718 119.914 0.078 0.000 2.740 389 V HA -0.024 4.097 4.120 0.002 0.000 0.303 389 V C 0.858 176.939 176.094 -0.021 0.000 1.054 389 V CA 0.425 62.726 62.300 0.001 0.000 1.106 389 V CB 1.523 33.333 31.823 -0.022 0.000 0.957 389 V HN 0.071 nan 8.190 nan 0.000 0.486 390 Q N 2.176 121.959 119.800 -0.029 0.000 2.348 390 Q HA 0.374 4.715 4.340 0.002 0.000 0.271 390 Q C 0.250 176.246 176.000 -0.007 0.000 1.067 390 Q CA -0.813 54.984 55.803 -0.010 0.000 0.839 390 Q CB 1.494 30.230 28.738 -0.003 0.000 1.354 390 Q HN 0.639 nan 8.270 nan 0.000 0.447 391 D N 0.918 121.334 120.400 0.027 0.000 2.218 391 D HA -0.076 4.565 4.640 0.002 0.000 0.204 391 D C 1.499 177.816 176.300 0.029 0.000 0.976 391 D CA 1.443 55.471 54.000 0.048 0.000 0.853 391 D CB -0.023 40.832 40.800 0.091 0.000 0.939 391 D HN 0.817 nan 8.370 nan 0.000 0.481 392 G N -0.253 108.557 108.800 0.017 0.000 2.744 392 G HA2 -0.038 3.923 3.960 0.002 0.000 0.211 392 G HA3 -0.038 3.923 3.960 0.002 0.000 0.211 392 G C 0.749 175.647 174.900 -0.002 0.000 1.143 392 G CA -0.169 44.937 45.100 0.010 0.000 0.788 392 G HN 0.165 nan 8.290 nan 0.000 0.534 393 M N 0.574 120.164 119.600 -0.017 0.000 2.248 393 M HA 0.110 4.591 4.480 0.002 0.000 0.337 393 M C 1.821 178.106 176.300 -0.026 0.000 1.121 393 M CA -0.041 55.236 55.300 -0.039 0.000 1.155 393 M CB 0.981 33.533 32.600 -0.080 0.000 1.514 393 M HN -0.052 nan 8.290 nan 0.000 0.452 394 T N 2.569 117.112 114.554 -0.017 0.000 2.746 394 T HA -0.114 4.237 4.350 0.002 0.000 0.267 394 T C 1.546 176.246 174.700 0.001 0.000 1.039 394 T CA 1.699 63.813 62.100 0.023 0.000 1.142 394 T CB -0.398 68.510 68.868 0.066 0.000 0.866 394 T HN 0.754 nan 8.240 nan 0.000 0.444 395 I N -0.208 120.327 120.570 -0.058 0.000 2.830 395 I HA 0.180 4.351 4.170 0.002 0.000 0.263 395 I C 2.243 178.299 176.117 -0.102 0.000 1.230 395 I CA 0.893 62.123 61.300 -0.116 0.000 1.480 395 I CB -0.383 37.510 38.000 -0.178 0.000 1.095 395 I HN 0.067 nan 8.210 nan 0.000 0.455 396 A N 0.884 123.663 122.820 -0.069 0.000 2.275 396 A HA 0.204 4.524 4.320 0.002 0.000 0.212 396 A C 2.059 179.648 177.584 0.010 0.000 1.201 396 A CA 0.108 52.121 52.037 -0.041 0.000 0.843 396 A CB -0.147 18.825 19.000 -0.046 0.000 0.873 396 A HN 0.448 nan 8.150 nan 0.000 0.492 397 K N -0.286 120.123 120.400 0.015 0.000 2.380 397 K HA 0.150 4.471 4.320 0.002 0.000 0.200 397 K C -0.224 176.431 176.600 0.092 0.000 1.201 397 K CA 0.219 56.540 56.287 0.057 0.000 0.916 397 K CB 0.612 33.138 32.500 0.044 0.000 1.187 397 K HN 0.431 nan 8.250 nan 0.000 0.498 398 E N 2.262 122.485 120.200 0.038 0.000 2.231 398 E HA 0.081 4.432 4.350 0.002 0.000 0.277 398 E C -0.849 175.683 176.600 -0.113 0.000 0.999 398 E CA -0.357 56.068 56.400 0.042 0.000 0.827 398 E CB 1.759 31.522 29.700 0.105 0.000 1.101 398 E HN 0.114 nan 8.360 nan 0.000 0.393 399 E N 3.525 123.712 120.200 -0.022 0.000 2.257 399 E HA 0.038 4.388 4.350 0.002 0.000 0.278 399 E C 0.062 176.570 176.600 -0.154 0.000 1.049 399 E CA -0.078 56.276 56.400 -0.077 0.000 0.876 399 E CB 0.482 30.147 29.700 -0.059 0.000 1.035 399 E HN 0.555 nan 8.360 nan 0.000 0.419 400 I N 4.200 124.636 120.570 -0.224 0.000 2.852 400 I HA -0.016 4.155 4.170 0.002 0.000 0.264 400 I C 0.387 176.611 176.117 0.179 0.000 1.179 400 I CA -0.055 61.116 61.300 -0.215 0.000 1.480 400 I CB 0.022 37.867 38.000 -0.259 0.000 1.111 400 I HN 0.713 nan 8.210 nan 0.000 0.441 401 F N 1.681 121.606 119.950 -0.041 0.000 3.100 401 F HA -0.220 4.308 4.527 0.001 0.000 0.283 401 F C 0.555 176.387 175.800 0.053 0.000 0.900 401 F CA 0.646 58.661 58.000 0.025 0.000 1.010 401 F CB -1.317 37.744 39.000 0.102 0.000 1.029 401 F HN 0.145 nan 8.300 nan 0.000 0.637 402 G N -0.798 108.027 108.800 0.041 0.000 2.766 402 G HA2 0.654 4.615 3.960 0.002 0.000 0.288 402 G HA3 0.654 4.615 3.960 0.002 0.000 0.288 402 G C -2.947 171.920 174.900 -0.055 0.000 1.408 402 G CA -0.718 44.400 45.100 0.030 0.000 0.852 402 G HN -0.166 nan 8.290 nan 0.000 0.487 403 P HA 0.285 nan 4.420 nan 0.000 0.220 403 P C -0.578 176.732 177.300 0.018 0.000 1.778 403 P CA -0.175 62.945 63.100 0.033 0.000 0.912 403 P CB 0.300 32.176 31.700 0.293 0.000 1.861 404 V N 2.393 122.227 119.914 -0.134 0.000 2.378 404 V HA 0.377 4.498 4.120 0.002 0.000 0.288 404 V C 0.337 176.329 176.094 -0.169 0.000 1.016 404 V CA -0.717 61.553 62.300 -0.050 0.000 0.840 404 V CB 1.943 33.818 31.823 0.088 0.000 0.994 404 V HN 0.255 nan 8.190 nan 0.000 0.431 405 M N 4.462 123.979 119.600 -0.139 0.000 2.209 405 M HA 0.592 5.073 4.480 0.002 0.000 0.355 405 M C -0.839 175.492 176.300 0.052 0.000 1.171 405 M CA -0.282 54.941 55.300 -0.129 0.000 1.069 405 M CB 1.372 33.917 32.600 -0.091 0.000 1.622 405 M HN 0.602 nan 8.290 nan 0.000 0.459 406 Q N 5.408 125.219 119.800 0.018 0.000 2.347 406 Q HA 0.554 4.895 4.340 0.002 0.000 0.262 406 Q C -1.255 174.748 176.000 0.005 0.000 0.980 406 Q CA 0.081 55.912 55.803 0.047 0.000 0.867 406 Q CB 1.540 30.266 28.738 -0.020 0.000 1.242 406 Q HN 0.729 nan 8.270 nan 0.000 0.453 407 I N 4.312 124.920 120.570 0.062 0.000 2.330 407 I HA 0.338 4.509 4.170 0.002 0.000 0.289 407 I C -0.923 175.250 176.117 0.092 0.000 1.001 407 I CA -0.857 60.479 61.300 0.060 0.000 1.193 407 I CB 0.676 38.731 38.000 0.092 0.000 1.345 407 I HN 0.322 nan 8.210 nan 0.000 0.461 408 L N 6.768 127.968 121.223 -0.039 0.000 2.334 408 L HA 0.535 4.876 4.340 0.002 0.000 0.273 408 L C -0.045 176.913 176.870 0.146 0.000 1.013 408 L CA -0.443 54.356 54.840 -0.069 0.000 0.816 408 L CB 1.260 43.014 42.059 -0.507 0.000 1.278 408 L HN 0.444 nan 8.230 nan 0.000 0.431 409 K N 2.128 122.606 120.400 0.131 0.000 2.221 409 K HA 0.694 5.015 4.320 0.002 0.000 0.258 409 K C -1.421 175.303 176.600 0.206 0.000 0.944 409 K CA -0.488 55.837 56.287 0.063 0.000 0.823 409 K CB 1.370 33.612 32.500 -0.430 0.000 1.113 409 K HN 0.533 nan 8.250 nan 0.000 0.431 410 F N 0.790 120.798 119.950 0.097 0.000 2.692 410 F HA 0.498 5.026 4.527 0.001 0.000 0.320 410 F C 0.340 176.170 175.800 0.049 0.000 1.123 410 F CA -0.940 57.119 58.000 0.099 0.000 0.961 410 F CB 1.455 40.555 39.000 0.167 0.000 1.383 410 F HN 0.464 nan 8.300 nan 0.000 0.483 411 K N -0.416 120.099 120.400 0.191 0.000 2.362 411 K HA 0.212 4.533 4.320 0.002 0.000 0.203 411 K C 0.125 176.827 176.600 0.171 0.000 1.198 411 K CA 0.898 57.214 56.287 0.048 0.000 0.908 411 K CB 0.487 33.012 32.500 0.041 0.000 1.236 411 K HN 0.904 nan 8.250 nan 0.000 0.487 412 T N -2.007 112.715 114.554 0.281 0.000 2.940 412 T HA 0.276 4.627 4.350 0.002 0.000 0.288 412 T C 1.096 175.934 174.700 0.230 0.000 1.033 412 T CA -0.862 61.359 62.100 0.203 0.000 1.033 412 T CB 1.553 70.481 68.868 0.100 0.000 1.079 412 T HN 0.160 nan 8.240 nan 0.000 0.496 413 I N 0.479 121.116 120.570 0.111 0.000 2.315 413 I HA -0.078 4.093 4.170 0.002 0.000 0.248 413 I C 2.099 178.236 176.117 0.035 0.000 1.117 413 I CA 1.433 62.747 61.300 0.024 0.000 1.404 413 I CB -0.024 37.903 38.000 -0.122 0.000 1.071 413 I HN 0.779 nan 8.210 nan 0.000 0.419 414 E N 0.570 120.803 120.200 0.054 0.000 2.204 414 E HA -0.278 4.073 4.350 0.002 0.000 0.195 414 E C 1.918 178.530 176.600 0.020 0.000 0.990 414 E CA 1.281 57.733 56.400 0.088 0.000 0.821 414 E CB -0.151 29.596 29.700 0.080 0.000 0.750 414 E HN 0.588 nan 8.360 nan 0.000 0.477 415 E N 0.317 120.524 120.200 0.011 0.000 2.046 415 E HA -0.127 4.224 4.350 0.002 0.000 0.190 415 E C 2.042 178.548 176.600 -0.156 0.000 0.982 415 E CA 0.934 57.329 56.400 -0.009 0.000 0.800 415 E CB 0.009 29.764 29.700 0.091 0.000 0.756 415 E HN 0.175 nan 8.360 nan 0.000 0.449 416 V N 0.500 120.202 119.914 -0.353 0.000 2.626 416 V HA -0.151 3.970 4.120 0.002 0.000 0.252 416 V C 2.172 177.914 176.094 -0.587 0.000 1.067 416 V CA 1.156 62.983 62.300 -0.788 0.000 1.081 416 V CB 0.150 31.094 31.823 -1.465 0.000 0.686 416 V HN 0.224 nan 8.190 nan 0.000 0.468 417 V N 0.798 120.530 119.914 -0.304 0.000 2.237 417 V HA -0.133 3.988 4.120 0.002 0.000 0.245 417 V C 2.713 178.695 176.094 -0.187 0.000 1.046 417 V CA 2.297 64.477 62.300 -0.200 0.000 1.007 417 V CB -1.484 30.299 31.823 -0.067 0.000 0.638 417 V HN 0.602 nan 8.190 nan 0.000 0.445 418 G N -0.434 108.286 108.800 -0.134 0.000 2.402 418 G HA2 -0.212 3.748 3.960 0.002 0.000 0.216 418 G HA3 -0.212 3.748 3.960 0.002 0.000 0.216 418 G C 1.733 176.573 174.900 -0.099 0.000 1.162 418 G CA 0.613 45.658 45.100 -0.091 0.000 0.777 418 G HN 0.425 nan 8.290 nan 0.000 0.539 419 R N 0.504 120.919 120.500 -0.142 0.000 2.081 419 R HA 0.000 4.341 4.340 0.002 0.000 0.235 419 R C 2.983 179.206 176.300 -0.129 0.000 1.131 419 R CA 1.194 57.239 56.100 -0.092 0.000 0.960 419 R CB -0.348 29.919 30.300 -0.054 0.000 0.856 419 R HN 0.365 nan 8.270 nan 0.000 0.436 420 A N 1.487 124.081 122.820 -0.377 0.000 1.897 420 A HA -0.126 4.195 4.320 0.002 0.000 0.215 420 A C 1.703 179.238 177.584 -0.082 0.000 1.181 420 A CA 1.229 53.094 52.037 -0.286 0.000 0.620 420 A CB -0.336 18.398 19.000 -0.443 0.000 0.821 420 A HN 0.215 nan 8.150 nan 0.000 0.443 421 N N 0.550 119.192 118.700 -0.096 0.000 2.453 421 N HA -0.092 4.649 4.740 0.002 0.000 0.183 421 N C 0.290 175.794 175.510 -0.010 0.000 1.041 421 N CA 0.545 53.568 53.050 -0.045 0.000 0.900 421 N CB -0.578 37.875 38.487 -0.057 0.000 0.961 421 N HN 0.424 nan 8.380 nan 0.000 0.443 422 N N 0.806 119.504 118.700 -0.003 0.000 2.895 422 N HA 0.054 4.795 4.740 0.002 0.000 0.277 422 N C -1.397 174.139 175.510 0.042 0.000 1.185 422 N CA 0.065 53.125 53.050 0.017 0.000 1.106 422 N CB -0.136 38.364 38.487 0.022 0.000 1.422 422 N HN -0.096 nan 8.380 nan 0.000 0.521 423 S N 0.029 115.750 115.700 0.034 0.000 2.542 423 S HA 0.191 4.661 4.470 0.002 0.000 0.276 423 S C 0.858 175.449 174.600 -0.015 0.000 1.148 423 S CA -0.450 57.773 58.200 0.038 0.000 0.886 423 S CB 0.289 63.564 63.200 0.125 0.000 1.109 423 S HN 0.445 nan 8.310 nan 0.000 0.458 424 T N 1.117 115.590 114.554 -0.135 0.000 3.113 424 T HA 0.199 4.549 4.350 0.002 0.000 0.263 424 T C 0.583 175.154 174.700 -0.216 0.000 1.143 424 T CA 0.640 62.614 62.100 -0.210 0.000 1.090 424 T CB -0.569 68.109 68.868 -0.317 0.000 0.922 424 T HN 0.550 nan 8.240 nan 0.000 0.521 425 Y N 0.265 120.587 120.300 0.036 0.000 2.392 425 Y HA 0.578 5.129 4.550 0.001 0.000 0.323 425 Y C 1.431 177.357 175.900 0.043 0.000 1.291 425 Y CA -0.829 57.295 58.100 0.041 0.000 1.345 425 Y CB 1.486 39.975 38.460 0.050 0.000 1.320 425 Y HN 0.087 nan 8.280 nan 0.000 0.518 426 G N 0.464 109.406 108.800 0.236 0.000 5.648 426 G HA2 0.061 4.022 3.960 0.002 0.000 0.192 426 G HA3 0.061 4.022 3.960 0.002 0.000 0.192 426 G C -0.059 174.863 174.900 0.037 0.000 0.694 426 G CA -0.246 44.923 45.100 0.116 0.000 0.654 426 G HN 0.525 nan 8.290 nan 0.000 0.324 427 L N 0.710 121.968 121.223 0.057 0.000 2.023 427 L HA 0.747 5.088 4.340 0.002 0.000 0.205 427 L C 1.058 177.925 176.870 -0.006 0.000 1.073 427 L CA 2.343 57.195 54.840 0.020 0.000 0.745 427 L CB -0.137 41.957 42.059 0.060 0.000 0.900 427 L HN 0.446 nan 8.230 nan 0.000 0.435 428 A N -2.032 120.803 122.820 0.024 0.000 2.583 428 A HA 0.909 5.230 4.320 0.002 0.000 0.289 428 A C -1.379 176.199 177.584 -0.010 0.000 1.151 428 A CA -0.143 51.853 52.037 -0.069 0.000 0.695 428 A CB 0.891 19.903 19.000 0.021 0.000 1.290 428 A HN 0.671 nan 8.150 nan 0.000 0.419 429 A N -1.298 121.484 122.820 -0.064 0.000 2.586 429 A HA 0.986 5.307 4.320 0.002 0.000 0.291 429 A C -0.736 176.932 177.584 0.139 0.000 1.062 429 A CA 0.100 52.183 52.037 0.078 0.000 0.666 429 A CB 0.556 19.547 19.000 -0.015 0.000 1.281 429 A HN 2.674 nan 8.150 nan 0.000 0.421 430 A N -0.296 122.699 122.820 0.291 0.000 2.572 430 A HA 0.792 5.113 4.320 0.002 0.000 0.295 430 A C -1.517 176.254 177.584 0.311 0.000 1.072 430 A CA -0.473 51.783 52.037 0.365 0.000 0.691 430 A CB 1.598 21.019 19.000 0.701 0.000 1.291 430 A HN 1.800 nan 8.150 nan 0.000 0.404 431 V N 1.153 121.192 119.914 0.207 0.000 2.577 431 V HA 0.553 4.674 4.120 0.002 0.000 0.303 431 V C -1.531 174.628 176.094 0.108 0.000 1.042 431 V CA -0.260 62.158 62.300 0.196 0.000 0.872 431 V CB 1.391 33.275 31.823 0.102 0.000 0.998 431 V HN 0.711 nan 8.190 nan 0.000 0.423 432 F N 2.763 122.826 119.950 0.188 0.000 2.402 432 F HA 0.790 5.318 4.527 0.002 0.000 0.355 432 F C 0.362 176.269 175.800 0.178 0.000 1.123 432 F CA -0.163 57.961 58.000 0.207 0.000 1.021 432 F CB 2.088 41.224 39.000 0.227 0.000 1.160 432 F HN 0.545 nan 8.300 nan 0.000 0.451 433 T N 1.992 116.700 114.554 0.257 0.000 2.831 433 T HA 0.259 4.610 4.350 0.002 0.000 0.333 433 T C -0.130 174.650 174.700 0.135 0.000 1.684 433 T CA -0.732 61.480 62.100 0.187 0.000 1.049 433 T CB 1.392 70.347 68.868 0.145 0.000 1.518 433 T HN 0.648 nan 8.240 nan 0.000 0.491 434 K N 0.675 121.141 120.400 0.110 0.000 2.358 434 K HA 0.201 4.522 4.320 0.002 0.000 0.197 434 K C -0.318 176.315 176.600 0.055 0.000 1.025 434 K CA -0.141 56.192 56.287 0.077 0.000 1.104 434 K CB 0.331 32.875 32.500 0.073 0.000 0.855 434 K HN 0.478 nan 8.250 nan 0.000 0.531 435 D N 0.820 121.255 120.400 0.059 0.000 2.225 435 D HA 0.045 4.686 4.640 0.002 0.000 0.248 435 D C 0.760 177.084 176.300 0.041 0.000 1.096 435 D CA -0.321 53.705 54.000 0.043 0.000 0.863 435 D CB 1.237 42.060 40.800 0.038 0.000 1.156 435 D HN -0.178 nan 8.370 nan 0.000 0.450 436 L N 3.622 124.864 121.223 0.032 0.000 2.027 436 L HA -0.051 4.290 4.340 0.002 0.000 0.206 436 L C 1.217 178.111 176.870 0.040 0.000 1.074 436 L CA 1.878 56.736 54.840 0.031 0.000 0.745 436 L CB -0.353 41.721 42.059 0.024 0.000 0.898 436 L HN 0.493 nan 8.230 nan 0.000 0.433 437 D N -0.565 119.858 120.400 0.039 0.000 2.183 437 D HA -0.124 4.517 4.640 0.002 0.000 0.203 437 D C 2.144 178.492 176.300 0.080 0.000 0.969 437 D CA 0.909 54.942 54.000 0.055 0.000 0.842 437 D CB 0.042 40.863 40.800 0.035 0.000 0.957 437 D HN 0.384 nan 8.370 nan 0.000 0.484 438 K N 0.749 121.178 120.400 0.049 0.000 2.026 438 K HA -0.053 4.268 4.320 0.002 0.000 0.208 438 K C 2.147 178.815 176.600 0.114 0.000 1.048 438 K CA 1.157 57.479 56.287 0.058 0.000 0.929 438 K CB -0.086 32.438 32.500 0.041 0.000 0.713 438 K HN 0.005 nan 8.250 nan 0.000 0.439 439 A N 2.084 124.953 122.820 0.081 0.000 1.883 439 A HA -0.213 4.108 4.320 0.002 0.000 0.217 439 A C 1.906 179.527 177.584 0.062 0.000 1.186 439 A CA 1.766 53.842 52.037 0.064 0.000 0.624 439 A CB -0.491 18.533 19.000 0.039 0.000 0.822 439 A HN 0.235 nan 8.150 nan 0.000 0.444 440 N N -1.735 117.006 118.700 0.069 0.000 2.171 440 N HA -0.125 4.616 4.740 0.002 0.000 0.184 440 N C 1.630 177.186 175.510 0.076 0.000 1.021 440 N CA 1.505 54.587 53.050 0.054 0.000 0.854 440 N CB -0.595 37.922 38.487 0.049 0.000 0.994 440 N HN 0.643 nan 8.380 nan 0.000 0.426 441 Y N 1.797 122.090 120.300 -0.011 0.000 2.069 441 Y HA -0.194 4.357 4.550 0.001 0.000 0.278 441 Y C 2.239 178.121 175.900 -0.029 0.000 1.175 441 Y CA 1.696 59.787 58.100 -0.016 0.000 1.134 441 Y CB -0.424 38.031 38.460 -0.008 0.000 0.965 441 Y HN -0.014 nan 8.280 nan 0.000 0.498 442 L N -0.412 120.924 121.223 0.188 0.000 2.109 442 L HA -0.163 4.178 4.340 0.002 0.000 0.207 442 L C 2.721 179.570 176.870 -0.034 0.000 1.086 442 L CA 1.310 56.192 54.840 0.070 0.000 0.760 442 L CB -0.711 41.418 42.059 0.116 0.000 0.910 442 L HN 0.382 nan 8.230 nan 0.000 0.437 443 S N -0.957 114.729 115.700 -0.022 0.000 2.419 443 S HA -0.276 4.195 4.470 0.002 0.000 0.233 443 S C 1.865 176.410 174.600 -0.092 0.000 1.016 443 S CA 1.284 59.446 58.200 -0.064 0.000 0.974 443 S CB -0.255 62.915 63.200 -0.050 0.000 0.786 443 S HN 0.512 nan 8.310 nan 0.000 0.492 444 Q N 0.854 120.597 119.800 -0.095 0.000 2.165 444 Q HA 0.232 4.573 4.340 0.002 0.000 0.197 444 Q C 2.181 178.096 176.000 -0.142 0.000 0.952 444 Q CA 0.843 56.580 55.803 -0.109 0.000 0.848 444 Q CB -0.386 28.289 28.738 -0.106 0.000 0.931 444 Q HN 0.679 nan 8.270 nan 0.000 0.470 445 A N 0.506 123.204 122.820 -0.204 0.000 2.067 445 A HA 0.116 4.437 4.320 0.002 0.000 0.217 445 A C 0.838 178.328 177.584 -0.157 0.000 1.156 445 A CA 0.095 51.994 52.037 -0.229 0.000 0.683 445 A CB -0.198 18.569 19.000 -0.388 0.000 0.808 445 A HN 0.347 nan 8.150 nan 0.000 0.455 446 L N 0.930 122.067 121.223 -0.143 0.000 2.410 446 L HA 0.085 4.426 4.340 0.002 0.000 0.273 446 L C 0.195 176.972 176.870 -0.154 0.000 1.144 446 L CA -0.174 54.584 54.840 -0.137 0.000 0.863 446 L CB 0.760 42.740 42.059 -0.132 0.000 1.140 446 L HN 0.363 nan 8.230 nan 0.000 0.463 447 Q N 3.725 123.454 119.800 -0.118 0.000 3.026 447 Q HA 0.416 4.757 4.340 0.002 0.000 0.258 447 Q C -0.360 175.477 176.000 -0.271 0.000 1.388 447 Q CA -0.286 55.462 55.803 -0.091 0.000 1.000 447 Q CB 0.548 29.310 28.738 0.039 0.000 1.634 447 Q HN 0.669 nan 8.270 nan 0.000 0.571 448 A N -0.367 122.093 122.820 -0.600 0.000 2.435 448 A HA 0.676 4.997 4.320 0.002 0.000 0.304 448 A C 0.933 177.857 177.584 -1.100 0.000 1.064 448 A CA -0.453 51.193 52.037 -0.651 0.000 0.727 448 A CB 1.328 20.118 19.000 -0.350 0.000 1.284 448 A HN 0.545 nan 8.150 nan 0.000 0.415 449 G N 0.178 108.511 108.800 -0.779 0.000 2.408 449 G HA2 0.256 4.217 3.960 0.002 0.000 0.217 449 G HA3 0.256 4.217 3.960 0.002 0.000 0.217 449 G C 0.504 175.188 174.900 -0.361 0.000 1.150 449 G CA 1.616 46.433 45.100 -0.472 0.000 0.776 449 G HN 0.793 nan 8.290 nan 0.000 0.542 450 T N -0.059 114.252 114.554 -0.405 0.000 2.879 450 T HA 0.497 4.848 4.350 0.002 0.000 0.290 450 T C -1.017 173.242 174.700 -0.736 0.000 0.993 450 T CA -0.417 61.333 62.100 -0.582 0.000 0.975 450 T CB 2.593 71.024 68.868 -0.728 0.000 0.981 450 T HN -0.072 nan 8.240 nan 0.000 0.439 451 V N 3.981 123.513 119.914 -0.637 0.000 2.384 451 V HA 0.451 4.572 4.120 0.002 0.000 0.287 451 V C -0.526 175.277 176.094 -0.485 0.000 1.020 451 V CA -1.018 60.999 62.300 -0.472 0.000 0.850 451 V CB 1.149 32.810 31.823 -0.269 0.000 0.987 451 V HN 0.758 nan 8.190 nan 0.000 0.436 452 W N 3.445 124.606 121.300 -0.231 0.000 2.417 452 W HA 0.619 5.279 4.660 0.001 0.000 0.317 452 W C -0.611 175.795 176.519 -0.188 0.000 1.121 452 W CA -0.662 56.542 57.345 -0.235 0.000 1.208 452 W CB 1.911 31.182 29.460 -0.315 0.000 1.253 452 W HN 0.273 nan 8.180 nan 0.000 0.533 453 V N 4.738 124.672 119.914 0.033 0.000 2.378 453 V HA 0.133 4.254 4.120 0.002 0.000 0.288 453 V C 0.282 176.261 176.094 -0.191 0.000 1.016 453 V CA -0.804 61.446 62.300 -0.083 0.000 0.840 453 V CB 1.042 32.840 31.823 -0.042 0.000 0.994 453 V HN 0.696 nan 8.190 nan 0.000 0.431 454 N N 1.777 120.141 118.700 -0.560 0.000 2.753 454 N HA -0.174 4.567 4.740 0.002 0.000 0.251 454 N C -0.208 175.114 175.510 -0.314 0.000 1.097 454 N CA 1.357 54.013 53.050 -0.655 0.000 0.786 454 N CB -1.145 37.304 38.487 -0.062 0.000 1.137 454 N HN 1.018 nan 8.380 nan 0.000 0.566 455 C N -3.832 115.233 119.300 -0.392 0.000 3.320 455 C HA 0.832 5.293 4.460 0.002 0.000 0.335 455 C C -0.854 174.136 174.990 0.000 0.000 1.430 455 C CA -1.291 57.761 59.018 0.057 0.000 1.271 455 C CB 1.941 29.751 27.740 0.116 0.000 1.609 455 C HN 0.238 nan 8.230 nan 0.000 0.457 456 Y N -0.228 119.834 120.300 -0.397 0.000 2.581 456 Y HA 0.454 5.005 4.550 0.002 0.000 0.337 456 Y C -0.089 174.994 175.900 -1.362 0.000 1.108 456 Y CA 0.349 57.853 58.100 -0.994 0.000 1.033 456 Y CB 1.402 39.553 38.460 -0.515 0.000 1.318 456 Y HN 1.007 nan 8.280 nan 0.000 0.459 457 D N 1.597 120.659 120.400 -2.230 0.000 2.811 457 D HA -0.148 4.493 4.640 0.002 0.000 0.231 457 D C -0.848 175.068 176.300 -0.639 0.000 1.157 457 D CA 0.919 54.261 54.000 -1.096 0.000 0.716 457 D CB -0.997 39.456 40.800 -0.578 0.000 1.077 457 D HN 0.146 nan 8.370 nan 0.000 0.428 458 V N 1.298 120.692 119.914 -0.866 0.000 2.372 458 V HA 0.236 4.357 4.120 0.002 0.000 0.261 458 V C 0.465 176.462 176.094 -0.162 0.000 1.055 458 V CA -0.008 62.174 62.300 -0.196 0.000 0.930 458 V CB -0.081 31.723 31.823 -0.031 0.000 1.031 458 V HN -0.018 nan 8.190 nan 0.000 0.479 459 F N 2.801 122.795 119.950 0.074 0.000 2.458 459 F HA 0.760 5.287 4.527 0.001 0.000 0.336 459 F C 0.769 176.600 175.800 0.052 0.000 1.114 459 F CA -0.477 57.558 58.000 0.059 0.000 0.987 459 F CB 2.089 41.137 39.000 0.080 0.000 1.130 459 F HN 0.497 nan 8.300 nan 0.000 0.458 460 G N 0.657 109.553 108.800 0.159 0.000 2.513 460 G HA2 0.520 4.481 3.960 0.002 0.000 0.317 460 G HA3 0.520 4.481 3.960 0.002 0.000 0.317 460 G C 0.327 175.209 174.900 -0.031 0.000 1.277 460 G CA -0.407 44.729 45.100 0.060 0.000 0.955 460 G HN 0.877 nan 8.290 nan 0.000 0.484 461 A N 1.480 124.225 122.820 -0.125 0.000 1.986 461 A HA -0.124 4.197 4.320 0.002 0.000 0.220 461 A C 2.184 179.248 177.584 -0.866 0.000 1.171 461 A CA 2.061 53.870 52.037 -0.380 0.000 0.640 461 A CB -0.157 18.601 19.000 -0.403 0.000 0.811 461 A HN 0.649 nan 8.150 nan 0.000 0.451 462 Q N -0.780 118.586 119.800 -0.723 0.000 2.424 462 Q HA 0.170 4.511 4.340 0.002 0.000 0.204 462 Q C 0.208 176.157 176.000 -0.086 0.000 0.933 462 Q CA 0.527 56.036 55.803 -0.490 0.000 0.929 462 Q CB -0.309 28.369 28.738 -0.100 0.000 1.037 462 Q HN 0.363 nan 8.270 nan 0.000 0.511 463 S N 3.761 119.417 115.700 -0.074 0.000 2.429 463 S HA 0.415 4.886 4.470 0.002 0.000 0.302 463 S C -2.383 172.233 174.600 0.026 0.000 1.115 463 S CA -1.371 56.835 58.200 0.010 0.000 1.095 463 S CB 1.289 64.480 63.200 -0.015 0.000 0.987 463 S HN 0.123 nan 8.310 nan 0.000 0.474 464 P HA 0.213 nan 4.420 nan 0.000 0.272 464 P C -0.924 176.421 177.300 0.076 0.000 1.230 464 P CA -0.340 62.808 63.100 0.080 0.000 0.788 464 P CB 0.354 32.082 31.700 0.047 0.000 0.949 465 F N 1.426 121.293 119.950 -0.138 0.000 2.810 465 F HA 0.585 5.113 4.527 0.001 0.000 0.373 465 F C -0.322 175.406 175.800 -0.119 0.000 1.174 465 F CA -0.700 57.227 58.000 -0.122 0.000 1.141 465 F CB 0.739 39.704 39.000 -0.059 0.000 1.420 465 F HN 0.387 nan 8.300 nan 0.000 0.518 466 G N 1.302 109.998 108.800 -0.173 0.000 2.735 466 G HA2 0.701 4.662 3.960 0.002 0.000 0.301 466 G HA3 0.701 4.662 3.960 0.002 0.000 0.301 466 G C -0.990 173.780 174.900 -0.215 0.000 1.279 466 G CA -0.738 44.214 45.100 -0.245 0.000 1.019 466 G HN 0.904 nan 8.290 nan 0.000 0.497 467 G N -1.631 107.106 108.800 -0.104 0.000 2.659 467 G HA2 0.550 4.511 3.960 0.002 0.000 0.296 467 G HA3 0.550 4.511 3.960 0.002 0.000 0.296 467 G C -1.705 173.329 174.900 0.222 0.000 1.369 467 G CA -0.491 44.613 45.100 0.006 0.000 0.937 467 G HN 0.325 nan 8.290 nan 0.000 0.485 468 Y N 0.744 121.002 120.300 -0.069 0.000 2.458 468 Y HA 0.525 5.076 4.550 0.001 0.000 0.322 468 Y C 1.441 177.331 175.900 -0.017 0.000 1.259 468 Y CA -1.152 56.918 58.100 -0.050 0.000 1.302 468 Y CB 1.265 39.696 38.460 -0.048 0.000 1.314 468 Y HN 0.887 nan 8.280 nan 0.000 0.509 469 K N -0.530 119.938 120.400 0.113 0.000 1.931 469 K HA -0.313 4.008 4.320 0.002 0.000 0.126 469 K C 0.533 177.163 176.600 0.050 0.000 1.372 469 K CA 2.013 58.334 56.287 0.056 0.000 0.483 469 K CB -1.034 31.510 32.500 0.073 0.000 0.562 469 K HN 0.653 nan 8.250 nan 0.000 0.923 470 M N 1.049 120.681 119.600 0.053 0.000 2.608 470 M HA 0.043 4.524 4.480 0.002 0.000 0.224 470 M C 0.474 176.885 176.300 0.185 0.000 1.204 470 M CA 0.470 55.805 55.300 0.057 0.000 0.984 470 M CB 0.135 32.703 32.600 -0.053 0.000 1.691 470 M HN 0.326 nan 8.290 nan 0.000 0.469 471 S N 0.113 115.921 115.700 0.181 0.000 2.556 471 S HA 0.383 4.853 4.470 0.002 0.000 0.216 471 S C 0.780 175.404 174.600 0.040 0.000 0.970 471 S CA 0.382 58.675 58.200 0.156 0.000 0.912 471 S CB 0.397 63.672 63.200 0.124 0.000 0.790 471 S HN 0.789 nan 8.310 nan 0.000 0.504 472 G N 1.077 109.896 108.800 0.031 0.000 2.373 472 G HA2 0.045 4.005 3.960 0.002 0.000 0.634 472 G HA3 0.045 4.005 3.960 0.002 0.000 0.634 472 G C -0.734 174.146 174.900 -0.034 0.000 1.267 472 G CA -0.509 44.584 45.100 -0.011 0.000 1.008 472 G HN 0.581 nan 8.290 nan 0.000 0.497 473 S N -0.992 114.674 115.700 -0.055 0.000 2.709 473 S HA 1.012 5.483 4.470 0.002 0.000 0.302 473 S C 0.693 175.236 174.600 -0.094 0.000 1.127 473 S CA 0.444 58.599 58.200 -0.074 0.000 0.905 473 S CB 1.345 64.505 63.200 -0.067 0.000 1.151 473 S HN 2.912 nan 8.310 nan 0.000 0.510 474 G N 0.539 109.280 108.800 -0.098 0.000 2.880 474 G HA2 0.009 3.970 3.960 0.002 0.000 0.617 474 G HA3 0.009 3.970 3.960 0.002 0.000 0.617 474 G C -1.252 173.577 174.900 -0.118 0.000 1.493 474 G CA -0.420 44.620 45.100 -0.101 0.000 0.916 474 G HN 0.856 nan 8.290 nan 0.000 0.553 475 Q N -0.081 119.661 119.800 -0.098 0.000 2.445 475 Q HA 0.748 5.089 4.340 0.002 0.000 0.281 475 Q C -0.152 175.802 176.000 -0.078 0.000 1.101 475 Q CA -0.801 54.934 55.803 -0.112 0.000 0.833 475 Q CB 2.114 30.782 28.738 -0.116 0.000 1.416 475 Q HN 0.653 nan 8.270 nan 0.000 0.451 476 E N 0.849 120.987 120.200 -0.104 0.000 2.277 476 E HA 0.622 4.973 4.350 0.002 0.000 0.266 476 E C -0.746 175.796 176.600 -0.096 0.000 0.901 476 E CA -0.656 55.659 56.400 -0.141 0.000 0.782 476 E CB 1.736 31.234 29.700 -0.337 0.000 1.228 476 E HN 0.509 nan 8.360 nan 0.000 0.424 477 L N -0.151 121.052 121.223 -0.034 0.000 0.595 477 L HA -0.298 4.043 4.340 0.002 0.000 0.356 477 L C 0.739 177.713 176.870 0.174 0.000 0.981 477 L CA 0.881 55.764 54.840 0.071 0.000 1.223 477 L CB -1.336 40.648 42.059 -0.125 0.000 0.042 477 L HN 1.006 nan 8.230 nan 0.000 0.093 478 G N -0.040 108.814 108.800 0.091 0.000 2.641 478 G HA2 -0.308 3.653 3.960 0.002 0.000 0.254 478 G HA3 -0.308 3.653 3.960 0.002 0.000 0.254 478 G C 0.335 175.335 174.900 0.166 0.000 1.315 478 G CA 0.850 46.089 45.100 0.231 0.000 0.907 478 G HN 1.133 nan 8.290 nan 0.000 0.572 479 E N -0.912 119.273 120.200 -0.025 0.000 2.371 479 E HA 0.043 4.394 4.350 0.002 0.000 0.194 479 E C 2.036 178.395 176.600 -0.400 0.000 1.012 479 E CA 0.927 57.042 56.400 -0.476 0.000 0.860 479 E CB -0.041 29.427 29.700 -0.388 0.000 0.811 479 E HN 0.630 nan 8.360 nan 0.000 0.502 480 Y N -0.491 119.774 120.300 -0.058 0.000 2.352 480 Y HA 0.006 4.557 4.550 0.002 0.000 0.292 480 Y C 2.418 178.276 175.900 -0.071 0.000 1.136 480 Y CA 0.912 58.983 58.100 -0.048 0.000 1.227 480 Y CB -0.416 38.032 38.460 -0.019 0.000 0.991 480 Y HN 0.127 nan 8.280 nan 0.000 0.545 481 G N 0.023 108.884 108.800 0.103 0.000 2.509 481 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 481 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 481 G C 1.428 176.317 174.900 -0.017 0.000 1.124 481 G CA 0.681 45.830 45.100 0.082 0.000 0.776 481 G HN 0.397 nan 8.290 nan 0.000 0.547 482 L N -0.619 120.475 121.223 -0.215 0.000 2.418 482 L HA 0.084 4.425 4.340 0.002 0.000 0.218 482 L C 2.855 179.544 176.870 -0.301 0.000 1.125 482 L CA 0.242 54.829 54.840 -0.422 0.000 0.835 482 L CB -0.284 41.112 42.059 -1.104 0.000 0.953 482 L HN 0.204 nan 8.230 nan 0.000 0.454 483 Q N 0.578 120.277 119.800 -0.168 0.000 2.061 483 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 483 Q C 2.383 178.330 176.000 -0.088 0.000 0.984 483 Q CA 1.946 57.715 55.803 -0.056 0.000 0.846 483 Q CB -0.210 28.530 28.738 0.003 0.000 0.902 483 Q HN 0.578 nan 8.270 nan 0.000 0.421 484 A N -0.755 121.973 122.820 -0.154 0.000 2.119 484 A HA -0.074 4.247 4.320 0.002 0.000 0.216 484 A C 0.858 178.200 177.584 -0.404 0.000 1.152 484 A CA 0.620 52.478 52.037 -0.298 0.000 0.708 484 A CB -0.172 18.575 19.000 -0.422 0.000 0.805 484 A HN 0.406 nan 8.150 nan 0.000 0.460 485 Y N -0.276 119.970 120.300 -0.090 0.000 2.571 485 Y HA 0.239 4.790 4.550 0.001 0.000 0.275 485 Y C 0.347 176.228 175.900 -0.031 0.000 1.179 485 Y CA 0.009 58.069 58.100 -0.067 0.000 1.242 485 Y CB 0.554 38.959 38.460 -0.092 0.000 1.126 485 Y HN 0.072 nan 8.280 nan 0.000 0.524 486 T N 0.048 114.635 114.554 0.055 0.000 2.876 486 T HA 0.348 4.699 4.350 0.002 0.000 0.289 486 T C -1.124 173.583 174.700 0.012 0.000 1.014 486 T CA -0.655 61.491 62.100 0.078 0.000 0.986 486 T CB 1.935 70.886 68.868 0.139 0.000 1.021 486 T HN -0.083 nan 8.240 nan 0.000 0.458 487 E N 1.592 121.813 120.200 0.035 0.000 2.171 487 E HA 0.539 4.890 4.350 0.002 0.000 0.271 487 E C -1.059 175.528 176.600 -0.022 0.000 0.916 487 E CA -0.507 55.895 56.400 0.002 0.000 0.774 487 E CB 1.230 30.953 29.700 0.038 0.000 1.128 487 E HN 0.303 nan 8.360 nan 0.000 0.403 488 V N 5.127 124.997 119.914 -0.073 0.000 2.406 488 V HA 0.281 4.402 4.120 0.002 0.000 0.272 488 V C 0.087 176.170 176.094 -0.019 0.000 1.043 488 V CA -0.494 61.763 62.300 -0.072 0.000 0.915 488 V CB 0.996 32.744 31.823 -0.125 0.000 0.988 488 V HN 0.513 nan 8.190 nan 0.000 0.466 489 K N 3.587 123.996 120.400 0.014 0.000 2.307 489 K HA 0.479 4.800 4.320 0.002 0.000 0.263 489 K C -0.522 176.034 176.600 -0.074 0.000 0.973 489 K CA -0.348 55.926 56.287 -0.022 0.000 0.846 489 K CB 1.446 33.944 32.500 -0.003 0.000 1.100 489 K HN 0.649 nan 8.250 nan 0.000 0.438 490 T N 3.114 117.597 114.554 -0.119 0.000 2.806 490 T HA 0.275 4.626 4.350 0.002 0.000 0.290 490 T C -0.673 173.840 174.700 -0.312 0.000 0.966 490 T CA -0.481 61.498 62.100 -0.202 0.000 1.060 490 T CB 1.127 69.900 68.868 -0.159 0.000 0.927 490 T HN 0.324 nan 8.240 nan 0.000 0.485 491 V N 4.031 123.598 119.914 -0.580 0.000 2.409 491 V HA 0.489 4.610 4.120 0.002 0.000 0.291 491 V C 0.088 175.794 176.094 -0.646 0.000 1.020 491 V CA -0.701 61.180 62.300 -0.699 0.000 0.848 491 V CB 1.855 33.004 31.823 -1.124 0.000 0.990 491 V HN 0.947 nan 8.190 nan 0.000 0.430 492 T N 4.510 118.868 114.554 -0.328 0.000 2.847 492 T HA 0.547 4.898 4.350 0.002 0.000 0.291 492 T C -0.472 174.223 174.700 -0.009 0.000 0.998 492 T CA -0.346 61.642 62.100 -0.186 0.000 0.967 492 T CB 1.470 70.217 68.868 -0.202 0.000 0.954 492 T HN 0.333 nan 8.240 nan 0.000 0.441 493 V N 3.973 123.963 119.914 0.125 0.000 2.459 493 V HA 0.459 4.580 4.120 0.002 0.000 0.295 493 V C 0.417 176.723 176.094 0.353 0.000 1.029 493 V CA -1.101 61.346 62.300 0.245 0.000 0.874 493 V CB 1.776 33.792 31.823 0.322 0.000 0.985 493 V HN 0.697 nan 8.190 nan 0.000 0.438 494 K N 3.981 124.552 120.400 0.286 0.000 2.379 494 K HA 0.455 4.776 4.320 0.002 0.000 0.284 494 K C -0.564 176.061 176.600 0.041 0.000 1.044 494 K CA -0.138 56.222 56.287 0.123 0.000 0.974 494 K CB 1.099 33.649 32.500 0.083 0.000 0.962 494 K HN 0.677 nan 8.250 nan 0.000 0.474 495 V N 2.249 122.131 119.914 -0.055 0.000 2.864 495 V HA 0.395 4.516 4.120 0.002 0.000 0.314 495 V C -2.125 173.918 176.094 -0.086 0.000 1.073 495 V CA -2.004 60.279 62.300 -0.028 0.000 0.956 495 V CB 1.334 33.166 31.823 0.014 0.000 1.023 495 V HN 0.617 nan 8.190 nan 0.000 0.435 496 P HA -0.100 nan 4.420 nan 0.000 0.215 496 P C 0.086 177.343 177.300 -0.071 0.000 1.157 496 P CA 1.401 64.466 63.100 -0.060 0.000 0.874 496 P CB 0.136 31.811 31.700 -0.041 0.000 0.790 497 Q N -1.207 118.556 119.800 -0.062 0.000 2.296 497 Q HA 0.197 4.538 4.340 0.002 0.000 0.254 497 Q C -1.037 174.937 176.000 -0.044 0.000 0.936 497 Q CA -0.782 54.987 55.803 -0.056 0.000 0.834 497 Q CB 1.317 30.030 28.738 -0.042 0.000 1.340 497 Q HN -0.189 nan 8.270 nan 0.000 0.428 498 K N 3.600 123.976 120.400 -0.039 0.000 2.270 498 K HA 0.321 4.641 4.320 0.002 0.000 0.276 498 K C -1.000 175.598 176.600 -0.005 0.000 1.023 498 K CA 0.046 56.328 56.287 -0.008 0.000 0.955 498 K CB 0.673 33.182 32.500 0.016 0.000 0.975 498 K HN 0.711 nan 8.250 nan 0.000 0.471 499 N N 1.006 119.706 118.700 0.000 0.000 2.329 499 N HA 0.100 4.841 4.740 0.002 0.000 0.282 499 N C -0.861 174.653 175.510 0.006 0.000 1.198 499 N CA -0.526 52.523 53.050 -0.002 0.000 0.790 499 N CB 1.979 40.458 38.487 -0.013 0.000 1.579 499 N HN 0.707 nan 8.380 nan 0.000 0.475 500 S N 0.000 115.705 115.700 0.008 0.000 2.498 500 S HA 0.000 4.471 4.470 0.002 0.000 0.327 500 S CA 0.000 58.207 58.200 0.011 0.000 1.107 500 S CB 0.000 63.206 63.200 0.010 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517