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_D 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 0.000 177.589 177.584 0.008 0.000 1.274 7 A CA 0.000 52.057 52.037 0.033 0.000 0.836 7 A CB 0.000 19.027 19.000 0.046 0.000 0.831 8 V N 2.245 122.135 119.914 -0.040 0.000 2.444 8 V HA 0.537 4.558 4.120 -0.165 0.000 0.294 8 V C -2.266 173.726 176.094 -0.170 0.000 1.022 8 V CA -1.754 60.425 62.300 -0.202 0.000 0.850 8 V CB 1.344 33.086 31.823 -0.135 0.000 0.992 8 V HN 0.731 nan 8.190 nan 0.000 0.426 9 P HA 0.176 nan 4.420 nan 0.000 0.264 9 P C 0.073 177.384 177.300 0.018 0.000 1.183 9 P CA 0.161 63.184 63.100 -0.129 0.000 0.763 9 P CB 0.431 32.040 31.700 -0.153 0.000 0.807 10 A N 5.498 128.306 122.820 -0.021 0.000 2.567 10 A HA 0.275 4.496 4.320 -0.165 0.000 0.240 10 A C -1.763 175.690 177.584 -0.218 0.000 1.053 10 A CA -0.569 51.413 52.037 -0.091 0.000 0.755 10 A CB -1.065 17.883 19.000 -0.087 0.000 0.978 10 A HN 0.414 nan 8.150 nan 0.000 0.507 11 P HA 0.187 nan 4.420 nan 0.000 0.284 11 P C -0.824 176.145 177.300 -0.552 0.000 1.258 11 P CA -0.792 61.825 63.100 -0.804 0.000 0.824 11 P CB 0.794 31.505 31.700 -1.649 0.000 1.038 12 N N 1.579 120.036 118.700 -0.405 0.000 2.469 12 N HA 0.038 4.679 4.740 -0.165 0.000 0.239 12 N C 0.775 175.922 175.510 -0.606 0.000 1.053 12 N CA 0.138 52.974 53.050 -0.355 0.000 0.937 12 N CB 0.321 38.730 38.487 -0.131 0.000 1.163 12 N HN 0.197 nan 8.380 nan 0.000 0.509 13 Q N 1.820 121.103 119.800 -0.862 0.000 2.439 13 Q HA -0.068 4.173 4.340 -0.165 0.000 0.211 13 Q C -0.113 175.639 176.000 -0.413 0.000 0.978 13 Q CA 1.229 56.279 55.803 -1.255 0.000 0.897 13 Q CB 0.159 28.428 28.738 -0.781 0.000 0.956 13 Q HN 0.632 nan 8.270 nan 0.000 0.483 14 Q N 0.222 119.880 119.800 -0.236 0.000 3.048 14 Q HA 0.205 4.446 4.340 -0.165 0.000 0.337 14 Q C -2.449 173.525 176.000 -0.044 0.000 0.845 14 Q CA -1.397 54.358 55.803 -0.080 0.000 0.942 14 Q CB 1.281 29.974 28.738 -0.075 0.000 1.454 14 Q HN 0.099 nan 8.270 nan 0.000 0.392 15 P HA -0.063 nan 4.420 nan 0.000 0.271 15 P C -0.358 176.984 177.300 0.070 0.000 1.216 15 P CA 0.002 63.161 63.100 0.098 0.000 0.771 15 P CB 0.985 32.804 31.700 0.199 0.000 0.864 16 E N 1.920 122.127 120.200 0.011 0.000 2.338 16 E HA 0.193 4.444 4.350 -0.165 0.000 0.272 16 E C -0.764 175.684 176.600 -0.253 0.000 1.029 16 E CA -0.619 55.660 56.400 -0.201 0.000 0.872 16 E CB 0.717 30.184 29.700 -0.387 0.000 1.015 16 E HN 0.152 nan 8.360 nan 0.000 0.417 17 V N 6.184 125.929 119.914 -0.282 0.000 2.432 17 V HA 0.100 4.121 4.120 -0.165 0.000 0.275 17 V C 0.200 176.089 176.094 -0.340 0.000 1.043 17 V CA -0.018 62.184 62.300 -0.163 0.000 0.925 17 V CB 0.750 32.520 31.823 -0.088 0.000 0.985 17 V HN 0.723 nan 8.190 nan 0.000 0.466 18 F N 1.718 121.688 119.950 0.033 0.000 2.622 18 F HA 0.220 4.730 4.527 -0.029 0.000 0.288 18 F C 1.026 176.721 175.800 -0.175 0.000 1.120 18 F CA 0.047 58.027 58.000 -0.034 0.000 1.423 18 F CB 0.358 39.385 39.000 0.045 0.000 1.127 18 F HN 0.398 nan 8.300 nan 0.000 0.588 19 C N 1.765 121.047 119.300 -0.030 0.000 2.369 19 C HA 0.460 4.821 4.460 -0.165 0.000 0.322 19 C C 0.402 175.250 174.990 -0.238 0.000 1.258 19 C CA -0.854 57.922 59.018 -0.404 0.000 1.487 19 C CB 0.678 28.009 27.740 -0.683 0.000 2.165 19 C HN 0.548 nan 8.230 nan 0.000 0.483 20 N N 0.889 119.441 118.700 -0.246 0.000 2.261 20 N HA 0.049 4.690 4.740 -0.165 0.000 0.241 20 N C -0.401 175.066 175.510 -0.070 0.000 1.374 20 N CA -0.245 52.727 53.050 -0.130 0.000 0.802 20 N CB 0.080 38.483 38.487 -0.141 0.000 1.339 20 N HN 0.830 nan 8.380 nan 0.000 0.498 21 Q N -0.098 119.725 119.800 0.037 0.000 3.304 21 Q HA 0.586 4.827 4.340 -0.165 0.000 0.269 21 Q C -0.604 175.625 176.000 0.383 0.000 1.025 21 Q CA -0.915 55.002 55.803 0.190 0.000 0.836 21 Q CB 1.626 30.508 28.738 0.238 0.000 1.831 21 Q HN 0.088 nan 8.270 nan 0.000 0.455 22 I N 1.349 122.158 120.570 0.398 0.000 2.336 22 I HA 0.228 4.299 4.170 -0.165 0.000 0.292 22 I C -1.021 175.341 176.117 0.409 0.000 0.991 22 I CA -0.373 61.139 61.300 0.353 0.000 1.227 22 I CB 0.712 38.825 38.000 0.190 0.000 1.366 22 I HN 0.367 nan 8.210 nan 0.000 0.466 23 F N 8.554 128.551 119.950 0.078 0.000 2.390 23 F HA 0.583 5.009 4.527 -0.168 0.000 0.361 23 F C -0.459 175.196 175.800 -0.240 0.000 1.124 23 F CA -0.303 57.479 58.000 -0.363 0.000 1.149 23 F CB 0.315 38.865 39.000 -0.749 0.000 1.160 23 F HN 0.194 nan 8.300 nan 0.000 0.501 24 I N 5.922 126.125 120.570 -0.612 0.000 2.571 24 I HA 0.174 4.245 4.170 -0.165 0.000 0.289 24 I C -0.429 175.381 176.117 -0.511 0.000 1.115 24 I CA -1.019 59.976 61.300 -0.509 0.000 1.045 24 I CB 1.818 39.499 38.000 -0.532 0.000 1.238 24 I HN 0.520 nan 8.210 nan 0.000 0.424 25 N N 4.958 123.397 118.700 -0.435 0.000 2.740 25 N HA -0.238 4.403 4.740 -0.165 0.000 0.248 25 N C 0.031 175.289 175.510 -0.420 0.000 1.062 25 N CA 1.202 54.065 53.050 -0.312 0.000 0.704 25 N CB -0.988 37.395 38.487 -0.173 0.000 0.968 25 N HN 0.932 nan 8.380 nan 0.000 0.547 26 N N -1.095 117.120 118.700 -0.808 0.000 2.725 26 N HA -0.225 4.416 4.740 -0.165 0.000 0.249 26 N C -0.944 174.138 175.510 -0.713 0.000 1.103 26 N CA 1.062 53.636 53.050 -0.794 0.000 0.707 26 N CB -0.367 38.007 38.487 -0.190 0.000 1.043 26 N HN 0.579 nan 8.380 nan 0.000 0.553 27 E N -0.701 118.971 120.200 -0.879 0.000 2.293 27 E HA 0.310 4.561 4.350 -0.165 0.000 0.270 27 E C -1.065 175.225 176.600 -0.516 0.000 0.879 27 E CA -0.630 55.470 56.400 -0.499 0.000 0.756 27 E CB 1.197 30.769 29.700 -0.213 0.000 1.208 27 E HN 0.138 nan 8.360 nan 0.000 0.428 28 W N 2.758 123.975 121.300 -0.137 0.000 2.335 28 W HA 0.284 4.904 4.660 -0.067 0.000 0.307 28 W C 0.369 176.789 176.519 -0.165 0.000 1.117 28 W CA -0.336 57.021 57.345 0.019 0.000 1.228 28 W CB 0.757 30.268 29.460 0.084 0.000 1.240 28 W HN 0.321 nan 8.180 nan 0.000 0.468 29 H N 1.597 120.812 119.070 0.243 0.000 2.731 29 H HA 0.244 4.700 4.556 -0.167 0.000 0.368 29 H C -0.646 174.762 175.328 0.135 0.000 1.168 29 H CA -1.091 55.036 56.048 0.132 0.000 1.181 29 H CB 1.947 31.739 29.762 0.050 0.000 1.743 29 H HN 0.212 nan 8.280 nan 0.000 0.547 30 D N 0.644 121.167 120.400 0.204 0.000 2.313 30 D HA 0.251 4.792 4.640 -0.165 0.000 0.247 30 D C 0.261 176.633 176.300 0.119 0.000 1.094 30 D CA -0.373 53.704 54.000 0.129 0.000 0.925 30 D CB 1.369 42.218 40.800 0.083 0.000 1.188 30 D HN 0.592 nan 8.370 nan 0.000 0.430 31 A N 1.291 124.161 122.820 0.084 0.000 2.531 31 A HA 0.048 4.269 4.320 -0.165 0.000 0.236 31 A C 1.585 179.206 177.584 0.060 0.000 1.062 31 A CA -0.366 51.712 52.037 0.068 0.000 0.760 31 A CB 0.287 19.320 19.000 0.055 0.000 0.995 31 A HN 0.446 nan 8.150 nan 0.000 0.501 32 V N 2.598 122.543 119.914 0.051 0.000 2.392 32 V HA -0.268 3.754 4.120 -0.165 0.000 0.249 32 V C 2.757 178.875 176.094 0.041 0.000 1.059 32 V CA 2.789 65.115 62.300 0.044 0.000 1.051 32 V CB -0.945 30.898 31.823 0.033 0.000 0.658 32 V HN 1.151 nan 8.190 nan 0.000 0.455 33 S N -1.129 114.595 115.700 0.041 0.000 2.481 33 S HA -0.151 4.220 4.470 -0.165 0.000 0.231 33 S C 1.373 175.997 174.600 0.041 0.000 0.996 33 S CA 0.491 58.715 58.200 0.040 0.000 0.942 33 S CB -0.142 63.085 63.200 0.044 0.000 0.768 33 S HN 0.495 nan 8.310 nan 0.000 0.520 34 R N -0.193 120.333 120.500 0.042 0.000 3.922 34 R HA -0.090 4.151 4.340 -0.165 0.000 0.447 34 R C -0.671 175.652 176.300 0.038 0.000 1.035 34 R CA 1.176 57.300 56.100 0.039 0.000 1.289 34 R CB -2.264 28.056 30.300 0.033 0.000 1.906 34 R HN 0.590 nan 8.270 nan 0.000 0.540 35 K N 1.151 121.579 120.400 0.047 0.000 2.237 35 K HA 0.297 4.518 4.320 -0.165 0.000 0.270 35 K C 0.836 177.468 176.600 0.054 0.000 1.015 35 K CA 0.564 56.887 56.287 0.060 0.000 0.949 35 K CB 0.884 33.432 32.500 0.081 0.000 0.976 35 K HN 0.269 nan 8.250 nan 0.000 0.472 36 T N -1.089 113.499 114.554 0.058 0.000 2.887 36 T HA 0.694 4.945 4.350 -0.165 0.000 0.292 36 T C -0.825 173.948 174.700 0.122 0.000 1.087 36 T CA -1.022 61.082 62.100 0.006 0.000 1.009 36 T CB 0.743 69.565 68.868 -0.077 0.000 1.203 36 T HN 0.439 nan 8.240 nan 0.000 0.518 37 F N -0.947 119.017 119.950 0.024 0.000 2.577 37 F HA 0.885 5.330 4.527 -0.137 0.000 0.318 37 F C -3.075 172.779 175.800 0.090 0.000 1.065 37 F CA -3.082 54.988 58.000 0.117 0.000 0.929 37 F CB 1.333 40.472 39.000 0.231 0.000 1.237 37 F HN 0.393 nan 8.300 nan 0.000 0.468 38 P HA 0.191 nan 4.420 nan 0.000 0.288 38 P C -0.851 176.594 177.300 0.240 0.000 1.267 38 P CA -0.188 62.992 63.100 0.134 0.000 0.815 38 P CB 1.874 33.644 31.700 0.117 0.000 0.989 39 T N 1.868 116.498 114.554 0.127 0.000 2.794 39 T HA 0.434 4.685 4.350 -0.165 0.000 0.280 39 T C -0.568 174.179 174.700 0.077 0.000 0.987 39 T CA -0.486 61.704 62.100 0.150 0.000 0.993 39 T CB 0.271 69.213 68.868 0.124 0.000 0.939 39 T HN 0.077 nan 8.240 nan 0.000 0.449 40 V N 5.388 125.344 119.914 0.070 0.000 2.667 40 V HA 0.427 4.448 4.120 -0.165 0.000 0.308 40 V C 0.485 176.579 176.094 0.000 0.000 1.048 40 V CA -1.181 61.139 62.300 0.033 0.000 0.928 40 V CB 1.804 33.659 31.823 0.053 0.000 1.004 40 V HN 0.970 nan 8.190 nan 0.000 0.444 41 N N 4.801 123.481 118.700 -0.033 0.000 2.405 41 N HA 0.172 4.813 4.740 -0.165 0.000 0.260 41 N C -1.680 173.738 175.510 -0.154 0.000 1.152 41 N CA -1.228 51.781 53.050 -0.068 0.000 0.948 41 N CB 1.159 39.616 38.487 -0.050 0.000 1.111 41 N HN 0.425 nan 8.380 nan 0.000 0.485 42 P HA 0.003 nan 4.420 nan 0.000 0.242 42 P C 0.173 177.168 177.300 -0.508 0.000 1.197 42 P CA 0.623 63.541 63.100 -0.302 0.000 0.765 42 P CB 0.428 32.047 31.700 -0.136 0.000 0.936 43 S N -0.588 114.931 115.700 -0.301 0.000 2.456 43 S HA -0.020 4.352 4.470 -0.165 0.000 0.224 43 S C 1.776 176.316 174.600 -0.100 0.000 1.035 43 S CA 1.551 59.668 58.200 -0.138 0.000 0.940 43 S CB -0.516 62.689 63.200 0.008 0.000 0.799 43 S HN 0.390 nan 8.310 nan 0.000 0.508 44 T N -2.647 111.798 114.554 -0.181 0.000 2.955 44 T HA 0.470 4.721 4.350 -0.165 0.000 0.251 44 T C 1.590 176.156 174.700 -0.224 0.000 1.002 44 T CA 0.777 62.789 62.100 -0.147 0.000 0.970 44 T CB 0.296 69.117 68.868 -0.078 0.000 1.091 44 T HN 0.517 nan 8.240 nan 0.000 0.495 45 G N 1.737 110.339 108.800 -0.330 0.000 2.179 45 G HA2 -0.224 3.638 3.960 -0.165 0.000 0.260 45 G HA3 -0.224 3.638 3.960 -0.165 0.000 0.260 45 G C -0.087 174.754 174.900 -0.099 0.000 0.977 45 G CA 0.161 45.101 45.100 -0.265 0.000 0.641 45 G HN 0.606 nan 8.290 nan 0.000 0.533 46 E N 0.031 120.178 120.200 -0.087 0.000 2.374 46 E HA 0.440 4.691 4.350 -0.165 0.000 0.260 46 E C 0.672 177.257 176.600 -0.024 0.000 1.101 46 E CA -0.568 55.806 56.400 -0.044 0.000 0.907 46 E CB 1.440 31.116 29.700 -0.040 0.000 1.014 46 E HN 0.161 nan 8.360 nan 0.000 0.427 47 V N 3.631 123.539 119.914 -0.010 0.000 2.470 47 V HA 0.009 4.030 4.120 -0.165 0.000 0.276 47 V C 1.695 177.783 176.094 -0.010 0.000 1.040 47 V CA 0.212 62.513 62.300 0.001 0.000 1.008 47 V CB 0.278 32.105 31.823 0.006 0.000 0.990 47 V HN 0.593 nan 8.190 nan 0.000 0.477 48 I N 4.104 124.670 120.570 -0.006 0.000 2.206 48 I HA -0.008 4.063 4.170 -0.165 0.000 0.239 48 I C 1.021 177.119 176.117 -0.032 0.000 1.078 48 I CA 1.484 62.774 61.300 -0.016 0.000 1.367 48 I CB 0.156 38.151 38.000 -0.008 0.000 1.078 48 I HN 0.872 nan 8.210 nan 0.000 0.413 49 C N -2.177 117.102 119.300 -0.035 0.000 3.249 49 C HA 0.542 4.903 4.460 -0.165 0.000 0.350 49 C C -0.959 173.983 174.990 -0.080 0.000 1.431 49 C CA -1.122 57.860 59.018 -0.060 0.000 1.209 49 C CB 1.144 28.837 27.740 -0.078 0.000 1.546 49 C HN 0.206 nan 8.230 nan 0.000 0.450 50 Q N 0.308 120.043 119.800 -0.107 0.000 2.222 50 Q HA 0.843 5.084 4.340 -0.165 0.000 0.252 50 Q C -0.734 175.109 176.000 -0.261 0.000 0.926 50 Q CA -0.322 55.386 55.803 -0.159 0.000 0.899 50 Q CB 1.715 30.390 28.738 -0.105 0.000 1.250 50 Q HN 0.782 nan 8.270 nan 0.000 0.441 51 V N 1.465 121.084 119.914 -0.491 0.000 2.876 51 V HA 0.726 4.747 4.120 -0.165 0.000 0.312 51 V C -0.779 174.962 176.094 -0.590 0.000 1.085 51 V CA -1.216 60.722 62.300 -0.602 0.000 0.945 51 V CB 2.021 33.315 31.823 -0.882 0.000 1.017 51 V HN 0.935 nan 8.190 nan 0.000 0.428 52 A N 2.444 125.110 122.820 -0.257 0.000 2.546 52 A HA 0.210 4.431 4.320 -0.165 0.000 0.243 52 A C 0.356 177.944 177.584 0.006 0.000 1.063 52 A CA 0.308 52.298 52.037 -0.080 0.000 0.757 52 A CB -0.126 18.898 19.000 0.040 0.000 0.991 52 A HN 0.908 nan 8.150 nan 0.000 0.503 53 E N 2.940 123.183 120.200 0.072 0.000 1.998 53 E HA 0.391 4.642 4.350 -0.165 0.000 0.257 53 E C 0.667 177.283 176.600 0.027 0.000 1.038 53 E CA -0.277 56.190 56.400 0.111 0.000 0.869 53 E CB 0.062 29.811 29.700 0.082 0.000 1.135 53 E HN 0.823 nan 8.360 nan 0.000 0.430 54 G N 3.081 111.904 108.800 0.038 0.000 2.491 54 G HA2 0.051 3.912 3.960 -0.165 0.000 0.242 54 G HA3 0.051 3.912 3.960 -0.165 0.000 0.242 54 G C -0.353 174.551 174.900 0.006 0.000 1.266 54 G CA -0.168 44.951 45.100 0.031 0.000 0.844 54 G HN 0.586 nan 8.290 nan 0.000 0.571 55 D N -0.296 120.117 120.400 0.022 0.000 2.798 55 D HA 0.182 4.723 4.640 -0.165 0.000 0.308 55 D C 1.217 177.536 176.300 0.031 0.000 1.187 55 D CA -0.818 53.198 54.000 0.026 0.000 1.033 55 D CB 1.574 42.393 40.800 0.031 0.000 1.445 55 D HN 0.281 nan 8.370 nan 0.000 0.550 56 K N 0.268 120.687 120.400 0.031 0.000 2.097 56 K HA -0.242 3.979 4.320 -0.165 0.000 0.214 56 K C 1.539 178.161 176.600 0.037 0.000 1.052 56 K CA 1.902 58.209 56.287 0.032 0.000 0.932 56 K CB 0.052 32.560 32.500 0.014 0.000 0.716 56 K HN 0.328 nan 8.250 nan 0.000 0.455 57 E N -0.229 119.987 120.200 0.026 0.000 2.152 57 E HA -0.138 4.113 4.350 -0.165 0.000 0.192 57 E C 1.585 178.195 176.600 0.017 0.000 0.983 57 E CA 1.039 57.453 56.400 0.023 0.000 0.818 57 E CB 0.105 29.816 29.700 0.018 0.000 0.758 57 E HN 0.394 nan 8.360 nan 0.000 0.467 58 D N 0.193 120.603 120.400 0.017 0.000 2.183 58 D HA -0.096 4.445 4.640 -0.165 0.000 0.203 58 D C 2.034 178.332 176.300 -0.002 0.000 0.969 58 D CA 0.658 54.658 54.000 0.001 0.000 0.842 58 D CB 0.162 40.972 40.800 0.016 0.000 0.957 58 D HN 0.060 nan 8.370 nan 0.000 0.484 59 V N 1.923 121.854 119.914 0.028 0.000 2.358 59 V HA -0.191 3.830 4.120 -0.165 0.000 0.246 59 V C 1.916 178.039 176.094 0.048 0.000 1.047 59 V CA 1.598 63.922 62.300 0.040 0.000 1.035 59 V CB -0.363 31.510 31.823 0.083 0.000 0.658 59 V HN 0.006 nan 8.190 nan 0.000 0.452 60 D N 0.178 120.643 120.400 0.108 0.000 2.123 60 D HA -0.172 4.369 4.640 -0.165 0.000 0.196 60 D C 2.204 178.528 176.300 0.039 0.000 0.992 60 D CA 1.275 55.373 54.000 0.163 0.000 0.833 60 D CB -0.230 40.655 40.800 0.143 0.000 0.954 60 D HN 0.373 nan 8.370 nan 0.000 0.455 61 K N 0.553 120.949 120.400 -0.007 0.000 2.032 61 K HA -0.105 4.116 4.320 -0.165 0.000 0.209 61 K C 2.130 178.669 176.600 -0.101 0.000 1.048 61 K CA 1.454 57.702 56.287 -0.064 0.000 0.927 61 K CB -0.175 32.264 32.500 -0.102 0.000 0.712 61 K HN 0.057 nan 8.250 nan 0.000 0.441 62 A N 0.509 123.267 122.820 -0.103 0.000 1.902 62 A HA -0.127 4.094 4.320 -0.165 0.000 0.217 62 A C 2.315 179.827 177.584 -0.120 0.000 1.181 62 A CA 1.512 53.479 52.037 -0.116 0.000 0.623 62 A CB -0.592 18.356 19.000 -0.087 0.000 0.818 62 A HN 0.110 nan 8.150 nan 0.000 0.443 63 V N 0.046 119.873 119.914 -0.144 0.000 2.548 63 V HA -0.211 3.810 4.120 -0.165 0.000 0.249 63 V C 2.396 178.404 176.094 -0.143 0.000 1.055 63 V CA 2.105 64.264 62.300 -0.235 0.000 1.065 63 V CB -0.552 30.913 31.823 -0.596 0.000 0.681 63 V HN 0.527 nan 8.190 nan 0.000 0.462 64 K N 0.269 120.623 120.400 -0.077 0.000 2.097 64 K HA -0.116 4.105 4.320 -0.165 0.000 0.206 64 K C 2.291 178.869 176.600 -0.038 0.000 1.049 64 K CA 1.438 57.705 56.287 -0.033 0.000 0.933 64 K CB -0.351 32.142 32.500 -0.012 0.000 0.717 64 K HN 0.473 nan 8.250 nan 0.000 0.442 65 A N 1.484 124.264 122.820 -0.067 0.000 1.930 65 A HA -0.095 4.126 4.320 -0.165 0.000 0.217 65 A C 2.336 179.891 177.584 -0.049 0.000 1.175 65 A CA 1.800 53.795 52.037 -0.070 0.000 0.627 65 A CB -0.521 18.408 19.000 -0.118 0.000 0.815 65 A HN 0.332 nan 8.150 nan 0.000 0.443 66 A N -0.131 122.653 122.820 -0.059 0.000 1.854 66 A HA -0.063 4.159 4.320 -0.165 0.000 0.214 66 A C 2.161 179.770 177.584 0.042 0.000 1.192 66 A CA 1.942 53.958 52.037 -0.036 0.000 0.611 66 A CB -0.480 18.472 19.000 -0.080 0.000 0.832 66 A HN 0.448 nan 8.150 nan 0.000 0.442 67 R N 0.496 121.012 120.500 0.027 0.000 2.096 67 R HA -0.128 4.114 4.340 -0.165 0.000 0.240 67 R C 2.055 178.442 176.300 0.145 0.000 1.139 67 R CA 2.302 58.461 56.100 0.099 0.000 0.952 67 R CB -0.989 29.343 30.300 0.053 0.000 0.854 67 R HN 0.398 nan 8.270 nan 0.000 0.436 68 A N -0.253 122.616 122.820 0.083 0.000 2.015 68 A HA 0.066 4.287 4.320 -0.165 0.000 0.219 68 A C 2.243 179.884 177.584 0.094 0.000 1.163 68 A CA 1.542 53.624 52.037 0.075 0.000 0.646 68 A CB -0.744 18.279 19.000 0.040 0.000 0.806 68 A HN 0.504 nan 8.150 nan 0.000 0.448 69 A N -2.124 120.760 122.820 0.106 0.000 2.119 69 A HA 0.194 4.415 4.320 -0.165 0.000 0.216 69 A C 1.658 179.391 177.584 0.249 0.000 1.152 69 A CA 0.942 53.057 52.037 0.131 0.000 0.708 69 A CB -0.469 18.568 19.000 0.061 0.000 0.805 69 A HN 0.578 nan 8.150 nan 0.000 0.460 70 F N 0.463 120.479 119.950 0.109 0.000 2.765 70 F HA 0.199 4.627 4.527 -0.165 0.000 0.302 70 F C 0.705 176.578 175.800 0.122 0.000 1.111 70 F CA -0.182 57.914 58.000 0.160 0.000 1.359 70 F CB 0.147 39.222 39.000 0.125 0.000 1.097 70 F HN 0.083 nan 8.300 nan 0.000 0.577 71 Q N 1.804 121.646 119.800 0.070 0.000 2.315 71 Q HA -0.002 4.239 4.340 -0.165 0.000 0.289 71 Q C -0.076 175.871 176.000 -0.088 0.000 1.044 71 Q CA -0.049 55.752 55.803 -0.002 0.000 0.920 71 Q CB 0.681 29.444 28.738 0.041 0.000 1.214 71 Q HN 0.274 nan 8.270 nan 0.000 0.392 72 L N 1.699 122.859 121.223 -0.105 0.000 2.593 72 L HA 0.005 4.246 4.340 -0.165 0.000 0.287 72 L C 1.340 178.182 176.870 -0.047 0.000 1.243 72 L CA 2.320 57.102 54.840 -0.095 0.000 0.890 72 L CB 0.020 42.043 42.059 -0.060 0.000 1.134 72 L HN 0.946 nan 8.230 nan 0.000 0.502 73 G N 1.954 110.727 108.800 -0.045 0.000 2.225 73 G HA2 -0.305 3.556 3.960 -0.165 0.000 0.254 73 G HA3 -0.305 3.556 3.960 -0.165 0.000 0.254 73 G C 0.399 175.300 174.900 0.003 0.000 0.988 73 G CA 0.470 45.560 45.100 -0.017 0.000 0.625 73 G HN 1.192 nan 8.290 nan 0.000 0.527 74 S N 0.994 116.699 115.700 0.007 0.000 2.573 74 S HA 0.492 4.863 4.470 -0.165 0.000 0.277 74 S C -0.420 174.229 174.600 0.082 0.000 1.346 74 S CA -0.119 58.114 58.200 0.054 0.000 1.034 74 S CB 1.751 65.000 63.200 0.083 0.000 0.879 74 S HN 0.057 nan 8.310 nan 0.000 0.528 75 P HA -0.152 nan 4.420 nan 0.000 0.216 75 P C 1.354 178.780 177.300 0.210 0.000 1.157 75 P CA 1.458 64.645 63.100 0.145 0.000 0.880 75 P CB -0.198 31.600 31.700 0.164 0.000 0.791 76 W N 0.247 121.580 121.300 0.055 0.000 2.388 76 W HA -0.143 4.421 4.660 -0.160 0.000 0.294 76 W C 1.724 178.273 176.519 0.049 0.000 1.212 76 W CA 0.815 58.205 57.345 0.076 0.000 1.271 76 W CB -0.149 29.377 29.460 0.109 0.000 1.126 76 W HN -0.141 nan 8.180 nan 0.000 0.535 77 R N 0.279 120.774 120.500 -0.009 0.000 2.119 77 R HA -0.019 4.223 4.340 -0.165 0.000 0.222 77 R C 2.124 178.333 176.300 -0.152 0.000 1.088 77 R CA 0.901 56.897 56.100 -0.174 0.000 0.984 77 R CB -0.520 29.669 30.300 -0.184 0.000 0.884 77 R HN 0.322 nan 8.270 nan 0.000 0.447 78 R N -0.213 120.240 120.500 -0.078 0.000 2.173 78 R HA 0.172 4.413 4.340 -0.165 0.000 0.208 78 R C 1.276 177.542 176.300 -0.057 0.000 1.035 78 R CA -0.171 55.895 56.100 -0.056 0.000 1.004 78 R CB -0.016 30.272 30.300 -0.020 0.000 0.917 78 R HN 0.110 nan 8.270 nan 0.000 0.462 79 M N 2.388 121.956 119.600 -0.053 0.000 2.245 79 M HA -0.070 4.311 4.480 -0.165 0.000 0.335 79 M C -0.752 175.514 176.300 -0.056 0.000 1.155 79 M CA 0.576 55.865 55.300 -0.018 0.000 1.055 79 M CB 0.500 33.120 32.600 0.032 0.000 1.670 79 M HN -0.039 nan 8.290 nan 0.000 0.447 80 D N 3.950 124.350 120.400 -0.000 0.000 2.488 80 D HA 0.057 4.598 4.640 -0.165 0.000 0.238 80 D C 0.867 177.157 176.300 -0.016 0.000 1.138 80 D CA 0.693 54.692 54.000 -0.001 0.000 0.873 80 D CB 0.973 41.786 40.800 0.023 0.000 1.183 80 D HN 0.757 nan 8.370 nan 0.000 0.458 81 A N 2.483 125.287 122.820 -0.027 0.000 1.978 81 A HA -0.215 4.006 4.320 -0.165 0.000 0.220 81 A C 2.123 179.720 177.584 0.020 0.000 1.170 81 A CA 2.069 54.093 52.037 -0.021 0.000 0.636 81 A CB -0.451 18.561 19.000 0.020 0.000 0.810 81 A HN 0.591 nan 8.150 nan 0.000 0.448 82 S N -1.216 114.509 115.700 0.042 0.000 2.402 82 S HA -0.212 4.159 4.470 -0.165 0.000 0.229 82 S C 1.883 176.537 174.600 0.091 0.000 1.021 82 S CA 1.460 59.695 58.200 0.058 0.000 0.974 82 S CB -0.650 62.580 63.200 0.049 0.000 0.800 82 S HN 0.726 nan 8.310 nan 0.000 0.484 83 H N 1.964 121.018 119.070 -0.027 0.000 2.436 83 H HA 0.246 4.703 4.556 -0.164 0.000 0.294 83 H C 2.223 177.539 175.328 -0.021 0.000 1.048 83 H CA 1.330 57.362 56.048 -0.028 0.000 1.353 83 H CB -0.176 29.565 29.762 -0.035 0.000 1.414 83 H HN 0.339 nan 8.280 nan 0.000 0.536 84 R N -0.653 119.799 120.500 -0.080 0.000 2.105 84 R HA -0.093 4.148 4.340 -0.165 0.000 0.239 84 R C 2.459 178.779 176.300 0.034 0.000 1.135 84 R CA 1.231 57.297 56.100 -0.058 0.000 0.967 84 R CB -0.587 29.651 30.300 -0.103 0.000 0.861 84 R HN 0.428 nan 8.270 nan 0.000 0.442 85 G N 0.966 109.791 108.800 0.042 0.000 2.421 85 G HA2 -0.188 3.673 3.960 -0.165 0.000 0.217 85 G HA3 -0.188 3.673 3.960 -0.165 0.000 0.217 85 G C 1.426 176.348 174.900 0.037 0.000 1.143 85 G CA -0.021 45.124 45.100 0.075 0.000 0.784 85 G HN 0.119 nan 8.290 nan 0.000 0.541 86 R N 0.325 120.823 120.500 -0.004 0.000 2.083 86 R HA 0.043 4.284 4.340 -0.165 0.000 0.237 86 R C 2.561 178.809 176.300 -0.087 0.000 1.137 86 R CA 0.604 56.698 56.100 -0.010 0.000 0.951 86 R CB -1.114 29.224 30.300 0.063 0.000 0.851 86 R HN 0.374 nan 8.270 nan 0.000 0.434 87 L N 0.627 121.696 121.223 -0.255 0.000 2.046 87 L HA -0.167 4.074 4.340 -0.165 0.000 0.208 87 L C 2.536 179.325 176.870 -0.135 0.000 1.077 87 L CA 1.171 55.742 54.840 -0.448 0.000 0.747 87 L CB -0.490 40.977 42.059 -0.986 0.000 0.896 87 L HN 0.131 nan 8.230 nan 0.000 0.432 88 L N -0.597 120.690 121.223 0.107 0.000 2.093 88 L HA -0.195 4.046 4.340 -0.165 0.000 0.208 88 L C 2.399 179.384 176.870 0.192 0.000 1.085 88 L CA 0.953 55.971 54.840 0.297 0.000 0.755 88 L CB -0.578 41.654 42.059 0.289 0.000 0.904 88 L HN 0.348 nan 8.230 nan 0.000 0.435 89 N N 0.063 118.832 118.700 0.116 0.000 2.188 89 N HA -0.201 4.440 4.740 -0.165 0.000 0.184 89 N C 1.977 177.539 175.510 0.086 0.000 1.018 89 N CA 1.053 54.159 53.050 0.094 0.000 0.858 89 N CB -0.043 38.482 38.487 0.063 0.000 0.989 89 N HN 0.199 nan 8.380 nan 0.000 0.426 90 R N 1.398 121.936 120.500 0.063 0.000 2.070 90 R HA -0.052 4.189 4.340 -0.165 0.000 0.233 90 R C 2.163 178.526 176.300 0.105 0.000 1.137 90 R CA 0.952 57.087 56.100 0.059 0.000 0.945 90 R CB -1.043 29.261 30.300 0.006 0.000 0.845 90 R HN 0.112 nan 8.270 nan 0.000 0.430 91 L N 0.540 121.864 121.223 0.168 0.000 2.089 91 L HA -0.122 4.119 4.340 -0.165 0.000 0.213 91 L C 2.111 179.068 176.870 0.145 0.000 1.079 91 L CA 2.284 57.243 54.840 0.198 0.000 0.758 91 L CB -1.023 41.215 42.059 0.299 0.000 0.891 91 L HN 0.358 nan 8.230 nan 0.000 0.433 92 A N -1.085 121.819 122.820 0.140 0.000 1.877 92 A HA -0.209 4.012 4.320 -0.165 0.000 0.216 92 A C 2.031 179.675 177.584 0.100 0.000 1.186 92 A CA 1.782 53.890 52.037 0.119 0.000 0.620 92 A CB -0.784 18.288 19.000 0.120 0.000 0.822 92 A HN 0.506 nan 8.150 nan 0.000 0.443 93 D N 0.060 120.516 120.400 0.092 0.000 2.117 93 D HA -0.117 4.424 4.640 -0.165 0.000 0.197 93 D C 1.964 178.317 176.300 0.088 0.000 0.987 93 D CA 1.179 55.227 54.000 0.081 0.000 0.829 93 D CB -0.292 40.549 40.800 0.070 0.000 0.961 93 D HN 0.466 nan 8.370 nan 0.000 0.460 94 L N 0.184 121.465 121.223 0.096 0.000 2.072 94 L HA -0.043 4.198 4.340 -0.165 0.000 0.205 94 L C 2.570 179.520 176.870 0.133 0.000 1.079 94 L CA 0.485 55.388 54.840 0.104 0.000 0.752 94 L CB -0.220 41.895 42.059 0.092 0.000 0.906 94 L HN -0.020 nan 8.230 nan 0.000 0.436 95 I N 0.089 120.739 120.570 0.133 0.000 2.208 95 I HA -0.319 3.752 4.170 -0.165 0.000 0.245 95 I C 2.635 178.829 176.117 0.129 0.000 1.097 95 I CA 1.440 62.831 61.300 0.152 0.000 1.363 95 I CB -0.124 37.951 38.000 0.125 0.000 1.051 95 I HN 0.344 nan 8.210 nan 0.000 0.413 96 E N 1.095 121.354 120.200 0.097 0.000 2.110 96 E HA -0.293 3.958 4.350 -0.165 0.000 0.193 96 E C 2.366 179.028 176.600 0.105 0.000 0.988 96 E CA 1.144 57.590 56.400 0.075 0.000 0.804 96 E CB -0.088 29.649 29.700 0.063 0.000 0.745 96 E HN 0.273 nan 8.360 nan 0.000 0.458 97 R N 0.289 120.859 120.500 0.116 0.000 2.105 97 R HA -0.149 4.092 4.340 -0.165 0.000 0.239 97 R C 0.266 176.661 176.300 0.157 0.000 1.135 97 R CA 1.843 58.017 56.100 0.123 0.000 0.967 97 R CB 0.002 30.367 30.300 0.109 0.000 0.861 97 R HN 0.124 nan 8.270 nan 0.000 0.442 98 D N -0.279 120.240 120.400 0.198 0.000 2.525 98 D HA 0.049 4.590 4.640 -0.165 0.000 0.229 98 D C 1.004 177.460 176.300 0.259 0.000 1.202 98 D CA -0.076 54.083 54.000 0.265 0.000 0.828 98 D CB 0.299 41.339 40.800 0.399 0.000 1.008 98 D HN 0.244 nan 8.370 nan 0.000 0.493 99 R N 0.238 120.860 120.500 0.205 0.000 2.073 99 R HA -0.106 4.135 4.340 -0.165 0.000 0.234 99 R C 1.336 177.816 176.300 0.300 0.000 1.134 99 R CA 1.473 57.662 56.100 0.149 0.000 0.952 99 R CB 0.018 30.340 30.300 0.037 0.000 0.850 99 R HN -0.024 nan 8.270 nan 0.000 0.433 100 T N 0.130 114.950 114.554 0.443 0.000 2.821 100 T HA -0.167 4.084 4.350 -0.165 0.000 0.267 100 T C 1.309 176.266 174.700 0.428 0.000 1.046 100 T CA 1.368 63.787 62.100 0.532 0.000 1.139 100 T CB -0.440 68.653 68.868 0.376 0.000 0.871 100 T HN 0.371 nan 8.240 nan 0.000 0.454 101 Y N 1.922 122.336 120.300 0.189 0.000 2.114 101 Y HA -0.031 4.388 4.550 -0.218 0.000 0.284 101 Y C 1.974 177.932 175.900 0.097 0.000 1.143 101 Y CA 0.999 59.155 58.100 0.095 0.000 1.135 101 Y CB -0.757 37.694 38.460 -0.014 0.000 0.980 101 Y HN 0.092 nan 8.280 nan 0.000 0.499 102 L N 0.071 121.211 121.223 -0.138 0.000 2.083 102 L HA -0.220 4.021 4.340 -0.165 0.000 0.209 102 L C 2.771 179.615 176.870 -0.044 0.000 1.083 102 L CA 1.277 55.987 54.840 -0.216 0.000 0.752 102 L CB -0.937 41.120 42.059 -0.003 0.000 0.899 102 L HN 0.378 nan 8.230 nan 0.000 0.433 103 A N -0.321 122.574 122.820 0.126 0.000 1.972 103 A HA -0.153 4.068 4.320 -0.165 0.000 0.219 103 A C 2.448 180.242 177.584 0.350 0.000 1.169 103 A CA 1.773 53.935 52.037 0.210 0.000 0.635 103 A CB -0.558 18.622 19.000 0.300 0.000 0.810 103 A HN 0.425 nan 8.150 nan 0.000 0.446 104 A N -1.019 122.038 122.820 0.394 0.000 1.935 104 A HA 0.190 4.411 4.320 -0.165 0.000 0.214 104 A C 2.015 179.735 177.584 0.226 0.000 1.178 104 A CA 1.301 53.614 52.037 0.460 0.000 0.640 104 A CB -0.461 18.721 19.000 0.305 0.000 0.825 104 A HN 0.517 nan 8.150 nan 0.000 0.447 105 L N 0.075 121.273 121.223 -0.041 0.000 2.093 105 L HA -0.077 4.164 4.340 -0.165 0.000 0.208 105 L C 2.179 179.023 176.870 -0.043 0.000 1.085 105 L CA 2.475 57.244 54.840 -0.118 0.000 0.755 105 L CB -0.500 41.323 42.059 -0.394 0.000 0.904 105 L HN 0.530 nan 8.230 nan 0.000 0.435 106 E N -1.324 118.859 120.200 -0.027 0.000 2.072 106 E HA -0.181 4.070 4.350 -0.165 0.000 0.191 106 E C 1.999 178.584 176.600 -0.026 0.000 0.985 106 E CA 1.801 58.194 56.400 -0.011 0.000 0.801 106 E CB -0.191 29.512 29.700 0.004 0.000 0.750 106 E HN 0.421 nan 8.360 nan 0.000 0.452 107 T N 0.606 115.147 114.554 -0.022 0.000 2.821 107 T HA -0.114 4.138 4.350 -0.165 0.000 0.267 107 T C 1.664 176.250 174.700 -0.189 0.000 1.046 107 T CA 1.058 63.070 62.100 -0.147 0.000 1.139 107 T CB -0.248 68.459 68.868 -0.268 0.000 0.871 107 T HN 0.102 nan 8.240 nan 0.000 0.454 108 L N 1.010 122.198 121.223 -0.058 0.000 2.027 108 L HA -0.042 4.199 4.340 -0.165 0.000 0.206 108 L C 2.117 178.969 176.870 -0.030 0.000 1.074 108 L CA 1.843 56.684 54.840 0.003 0.000 0.745 108 L CB -0.333 41.793 42.059 0.112 0.000 0.898 108 L HN 0.067 nan 8.230 nan 0.000 0.433 109 D N -1.483 118.904 120.400 -0.021 0.000 2.183 109 D HA -0.156 4.385 4.640 -0.165 0.000 0.205 109 D C 1.943 178.221 176.300 -0.036 0.000 0.962 109 D CA 0.803 54.795 54.000 -0.013 0.000 0.849 109 D CB -0.009 40.800 40.800 0.016 0.000 0.978 109 D HN 0.340 nan 8.370 nan 0.000 0.488 110 N N -0.635 118.036 118.700 -0.049 0.000 2.336 110 N HA -0.039 4.602 4.740 -0.165 0.000 0.177 110 N C 1.381 176.820 175.510 -0.119 0.000 1.018 110 N CA 1.665 54.678 53.050 -0.063 0.000 0.878 110 N CB 0.660 39.119 38.487 -0.046 0.000 0.997 110 N HN 0.277 nan 8.380 nan 0.000 0.433 111 G N 1.311 110.024 108.800 -0.145 0.000 2.213 111 G HA2 -0.268 3.594 3.960 -0.165 0.000 0.226 111 G HA3 -0.268 3.594 3.960 -0.165 0.000 0.226 111 G C -0.079 174.711 174.900 -0.182 0.000 0.992 111 G CA 0.389 45.376 45.100 -0.188 0.000 0.632 111 G HN 0.682 nan 8.290 nan 0.000 0.511 112 K N 1.161 121.466 120.400 -0.159 0.000 2.485 112 K HA 0.402 4.623 4.320 -0.165 0.000 0.277 112 K C -2.594 173.947 176.600 -0.100 0.000 0.990 112 K CA -1.090 55.118 56.287 -0.130 0.000 0.994 112 K CB 0.460 32.876 32.500 -0.139 0.000 0.906 112 K HN 0.093 nan 8.250 nan 0.000 0.488 113 P HA -0.134 nan 4.420 nan 0.000 0.265 113 P C -0.211 177.119 177.300 0.051 0.000 1.187 113 P CA 0.004 63.104 63.100 -0.000 0.000 0.766 113 P CB 0.162 31.900 31.700 0.063 0.000 0.820 114 Y N 4.248 124.518 120.300 -0.049 0.000 2.165 114 Y HA -0.235 4.214 4.550 -0.168 0.000 0.286 114 Y C 1.889 177.876 175.900 0.145 0.000 1.155 114 Y CA 1.739 59.879 58.100 0.065 0.000 1.164 114 Y CB -0.898 37.692 38.460 0.216 0.000 0.978 114 Y HN 0.068 nan 8.280 nan 0.000 0.513 115 V N 0.355 120.299 119.914 0.050 0.000 2.469 115 V HA -0.314 3.707 4.120 -0.165 0.000 0.251 115 V C 2.252 178.355 176.094 0.015 0.000 1.064 115 V CA 1.677 63.968 62.300 -0.014 0.000 1.066 115 V CB -0.637 31.241 31.823 0.092 0.000 0.667 115 V HN 0.438 nan 8.190 nan 0.000 0.461 116 I N -0.575 120.034 120.570 0.065 0.000 2.333 116 I HA -0.092 3.979 4.170 -0.165 0.000 0.246 116 I C 2.573 178.748 176.117 0.096 0.000 1.106 116 I CA 1.267 62.642 61.300 0.125 0.000 1.411 116 I CB -1.434 36.693 38.000 0.212 0.000 1.082 116 I HN 0.223 nan 8.210 nan 0.000 0.420 117 S N 0.024 115.750 115.700 0.043 0.000 2.383 117 S HA -0.230 4.141 4.470 -0.165 0.000 0.229 117 S C 2.047 176.639 174.600 -0.013 0.000 1.030 117 S CA 1.391 59.606 58.200 0.026 0.000 1.002 117 S CB -0.400 62.818 63.200 0.030 0.000 0.829 117 S HN 0.450 nan 8.310 nan 0.000 0.467 118 Y N 1.237 121.393 120.300 -0.240 0.000 2.206 118 Y HA 0.133 4.582 4.550 -0.169 0.000 0.292 118 Y C 1.857 177.700 175.900 -0.095 0.000 1.123 118 Y CA 1.231 59.190 58.100 -0.235 0.000 1.142 118 Y CB -0.086 38.084 38.460 -0.483 0.000 1.006 118 Y HN 0.119 nan 8.280 nan 0.000 0.518 119 L N -1.545 119.729 121.223 0.085 0.000 2.307 119 L HA -0.039 4.202 4.340 -0.165 0.000 0.211 119 L C 1.546 178.435 176.870 0.031 0.000 1.099 119 L CA 0.258 55.142 54.840 0.072 0.000 0.816 119 L CB -0.040 42.082 42.059 0.105 0.000 0.952 119 L HN 0.122 nan 8.230 nan 0.000 0.455 120 V N -1.149 118.798 119.914 0.055 0.000 2.868 120 V HA -0.036 3.985 4.120 -0.165 0.000 0.227 120 V C 1.599 177.740 176.094 0.078 0.000 1.136 120 V CA 0.801 63.149 62.300 0.081 0.000 1.206 120 V CB -0.343 31.569 31.823 0.149 0.000 0.997 120 V HN 0.147 nan 8.190 nan 0.000 0.505 121 D N 0.726 121.194 120.400 0.114 0.000 2.126 121 D HA -0.225 4.316 4.640 -0.165 0.000 0.190 121 D C 1.925 178.240 176.300 0.025 0.000 1.001 121 D CA 1.709 55.763 54.000 0.091 0.000 0.841 121 D CB -0.205 40.661 40.800 0.110 0.000 0.949 121 D HN 0.221 nan 8.370 nan 0.000 0.446 122 L N -0.092 121.116 121.223 -0.026 0.000 2.240 122 L HA -0.062 4.179 4.340 -0.165 0.000 0.211 122 L C 1.708 178.539 176.870 -0.065 0.000 1.106 122 L CA 0.890 55.690 54.840 -0.067 0.000 0.793 122 L CB -0.064 41.896 42.059 -0.166 0.000 0.927 122 L HN -0.030 nan 8.230 nan 0.000 0.446 123 D N -0.328 120.035 120.400 -0.063 0.000 2.097 123 D HA -0.223 4.318 4.640 -0.165 0.000 0.195 123 D C 2.250 178.572 176.300 0.037 0.000 0.989 123 D CA 1.522 55.508 54.000 -0.022 0.000 0.827 123 D CB 0.064 40.858 40.800 -0.010 0.000 0.966 123 D HN 0.183 nan 8.370 nan 0.000 0.456 124 M N -0.571 119.064 119.600 0.059 0.000 2.279 124 M HA -0.109 4.272 4.480 -0.165 0.000 0.264 124 M C 2.073 178.457 176.300 0.140 0.000 1.062 124 M CA 0.550 55.917 55.300 0.111 0.000 1.099 124 M CB 0.139 32.806 32.600 0.112 0.000 1.394 124 M HN -0.005 nan 8.290 nan 0.000 0.426 125 V N 0.634 120.603 119.914 0.091 0.000 2.323 125 V HA -0.225 3.796 4.120 -0.165 0.000 0.244 125 V C 2.250 178.423 176.094 0.132 0.000 1.041 125 V CA 1.438 63.802 62.300 0.107 0.000 1.025 125 V CB -0.480 31.379 31.823 0.061 0.000 0.656 125 V HN 0.446 nan 8.190 nan 0.000 0.451 126 L N -0.425 120.855 121.223 0.095 0.000 2.017 126 L HA -0.217 4.024 4.340 -0.165 0.000 0.208 126 L C 2.575 179.521 176.870 0.128 0.000 1.073 126 L CA 1.828 56.727 54.840 0.099 0.000 0.745 126 L CB -0.696 41.399 42.059 0.059 0.000 0.894 126 L HN 0.291 nan 8.230 nan 0.000 0.432 127 K N -0.764 119.711 120.400 0.125 0.000 2.097 127 K HA -0.192 4.029 4.320 -0.165 0.000 0.205 127 K C 2.288 179.005 176.600 0.194 0.000 1.050 127 K CA 1.522 57.891 56.287 0.137 0.000 0.938 127 K CB -0.394 32.170 32.500 0.107 0.000 0.718 127 K HN 0.402 nan 8.250 nan 0.000 0.442 128 C N 1.021 120.463 119.300 0.235 0.000 2.476 128 C HA 0.007 4.368 4.460 -0.165 0.000 0.278 128 C C 2.372 177.623 174.990 0.435 0.000 1.274 128 C CA 0.379 59.598 59.018 0.336 0.000 1.713 128 C CB -0.854 27.149 27.740 0.438 0.000 2.039 128 C HN 0.394 nan 8.230 nan 0.000 0.484 129 L N 0.284 121.707 121.223 0.333 0.000 2.093 129 L HA -0.072 4.169 4.340 -0.165 0.000 0.208 129 L C 3.039 180.077 176.870 0.281 0.000 1.085 129 L CA 1.491 56.517 54.840 0.311 0.000 0.755 129 L CB -0.669 41.522 42.059 0.221 0.000 0.904 129 L HN 0.354 nan 8.230 nan 0.000 0.435 130 R N -1.288 119.347 120.500 0.225 0.000 2.090 130 R HA -0.175 4.066 4.340 -0.165 0.000 0.228 130 R C 2.262 178.654 176.300 0.154 0.000 1.110 130 R CA 1.260 57.458 56.100 0.164 0.000 0.973 130 R CB -0.362 30.014 30.300 0.126 0.000 0.869 130 R HN 0.261 nan 8.270 nan 0.000 0.440 131 Y N 0.218 120.549 120.300 0.052 0.000 2.114 131 Y HA -0.291 4.160 4.550 -0.166 0.000 0.284 131 Y C 1.655 177.530 175.900 -0.040 0.000 1.143 131 Y CA 1.634 59.701 58.100 -0.055 0.000 1.135 131 Y CB -0.388 37.996 38.460 -0.127 0.000 0.980 131 Y HN 0.008 nan 8.280 nan 0.000 0.499 132 Y N -0.413 120.051 120.300 0.273 0.000 2.373 132 Y HA -0.092 4.359 4.550 -0.165 0.000 0.293 132 Y C 2.570 178.551 175.900 0.136 0.000 1.129 132 Y CA 0.627 58.870 58.100 0.238 0.000 1.226 132 Y CB -0.507 38.117 38.460 0.273 0.000 1.000 132 Y HN 0.276 nan 8.280 nan 0.000 0.549 133 A N 0.142 123.101 122.820 0.232 0.000 1.940 133 A HA -0.196 4.025 4.320 -0.165 0.000 0.219 133 A C 2.463 180.080 177.584 0.055 0.000 1.176 133 A CA 1.843 53.968 52.037 0.147 0.000 0.631 133 A CB -1.396 17.674 19.000 0.116 0.000 0.814 133 A HN 0.468 nan 8.150 nan 0.000 0.446 134 G N -3.003 105.753 108.800 -0.074 0.000 2.598 134 G HA2 -0.118 3.743 3.960 -0.165 0.000 0.215 134 G HA3 -0.118 3.743 3.960 -0.165 0.000 0.215 134 G C 1.198 175.933 174.900 -0.275 0.000 1.131 134 G CA 0.509 45.476 45.100 -0.223 0.000 0.785 134 G HN 0.688 nan 8.290 nan 0.000 0.539 135 W N 0.080 121.304 121.300 -0.127 0.000 2.942 135 W HA 0.380 4.940 4.660 -0.166 0.000 0.263 135 W C 2.588 179.111 176.519 0.006 0.000 1.296 135 W CA 0.059 57.354 57.345 -0.084 0.000 1.504 135 W CB 0.460 29.879 29.460 -0.068 0.000 1.096 135 W HN 0.212 nan 8.180 nan 0.000 0.639 136 A N 1.228 124.196 122.820 0.246 0.000 1.903 136 A HA -0.286 3.935 4.320 -0.165 0.000 0.219 136 A C 1.273 178.949 177.584 0.154 0.000 1.191 136 A CA 2.470 54.614 52.037 0.178 0.000 0.638 136 A CB -0.830 18.243 19.000 0.121 0.000 0.823 136 A HN 0.336 nan 8.150 nan 0.000 0.451 137 D N -2.388 118.090 120.400 0.130 0.000 2.670 137 D HA 0.245 4.786 4.640 -0.165 0.000 0.255 137 D C 0.364 176.754 176.300 0.150 0.000 1.286 137 D CA -0.082 53.992 54.000 0.125 0.000 0.830 137 D CB 0.076 40.928 40.800 0.086 0.000 1.065 137 D HN 0.468 nan 8.370 nan 0.000 0.486 138 K N -0.500 119.993 120.400 0.155 0.000 2.520 138 K HA 0.073 4.294 4.320 -0.165 0.000 0.206 138 K C -0.742 175.791 176.600 -0.112 0.000 1.122 138 K CA -0.512 55.790 56.287 0.026 0.000 1.045 138 K CB 0.922 33.421 32.500 -0.002 0.000 0.932 138 K HN -0.005 nan 8.250 nan 0.000 0.571 139 Y N 2.376 122.619 120.300 -0.095 0.000 2.595 139 Y HA 0.212 4.663 4.550 -0.164 0.000 0.336 139 Y C -0.520 175.295 175.900 -0.140 0.000 0.996 139 Y CA -1.020 57.007 58.100 -0.120 0.000 1.260 139 Y CB -0.144 38.311 38.460 -0.009 0.000 1.108 139 Y HN 0.080 nan 8.280 nan 0.000 0.509 140 H N 1.913 120.857 119.070 -0.209 0.000 2.483 140 H HA 0.583 5.041 4.556 -0.164 0.000 0.338 140 H C 0.695 175.672 175.328 -0.586 0.000 1.152 140 H CA -0.526 55.364 56.048 -0.264 0.000 1.264 140 H CB 1.250 30.925 29.762 -0.146 0.000 1.510 140 H HN 0.763 nan 8.280 nan 0.000 0.530 141 G N 0.771 109.266 108.800 -0.508 0.000 2.510 141 G HA2 0.435 4.296 3.960 -0.165 0.000 0.280 141 G HA3 0.435 4.296 3.960 -0.165 0.000 0.280 141 G C -0.711 174.029 174.900 -0.266 0.000 1.386 141 G CA -0.799 43.826 45.100 -0.792 0.000 1.047 141 G HN 0.566 nan 8.290 nan 0.000 0.527 142 K N -1.148 119.185 120.400 -0.112 0.000 2.444 142 K HA 0.570 4.791 4.320 -0.165 0.000 0.252 142 K C -0.918 175.716 176.600 0.057 0.000 0.993 142 K CA -0.743 55.536 56.287 -0.014 0.000 0.847 142 K CB 2.077 34.582 32.500 0.009 0.000 1.340 142 K HN 0.594 nan 8.250 nan 0.000 0.446 143 T N -1.112 113.489 114.554 0.079 0.000 2.771 143 T HA 0.626 4.877 4.350 -0.165 0.000 0.281 143 T C -0.129 174.640 174.700 0.115 0.000 0.982 143 T CA -0.751 61.438 62.100 0.148 0.000 0.978 143 T CB 0.066 69.075 68.868 0.235 0.000 0.930 143 T HN 0.393 nan 8.240 nan 0.000 0.447 144 I N 4.733 125.366 120.570 0.104 0.000 2.389 144 I HA 0.339 4.410 4.170 -0.165 0.000 0.288 144 I C -2.024 174.152 176.117 0.098 0.000 0.999 144 I CA -2.864 58.479 61.300 0.073 0.000 1.129 144 I CB 2.394 40.411 38.000 0.028 0.000 1.288 144 I HN 0.453 nan 8.210 nan 0.000 0.444 145 P HA 0.102 nan 4.420 nan 0.000 0.235 145 P C 0.148 177.496 177.300 0.080 0.000 1.720 145 P CA 0.194 63.350 63.100 0.092 0.000 1.003 145 P CB -0.025 31.715 31.700 0.067 0.000 1.968 146 I N 1.155 121.779 120.570 0.089 0.000 2.892 146 I HA -0.001 4.070 4.170 -0.165 0.000 0.287 146 I C 0.325 176.507 176.117 0.108 0.000 1.205 146 I CA 0.049 61.391 61.300 0.069 0.000 1.409 146 I CB 0.639 38.665 38.000 0.043 0.000 1.367 146 I HN 0.028 nan 8.210 nan 0.000 0.597 147 D N 4.568 125.017 120.400 0.082 0.000 2.362 147 D HA 0.484 5.025 4.640 -0.165 0.000 0.242 147 D C 0.344 176.782 176.300 0.230 0.000 1.132 147 D CA 1.017 55.084 54.000 0.112 0.000 0.907 147 D CB 0.964 41.804 40.800 0.067 0.000 1.195 147 D HN 0.917 nan 8.370 nan 0.000 0.429 148 G N 1.399 110.336 108.800 0.228 0.000 2.796 148 G HA2 -0.190 3.671 3.960 -0.165 0.000 0.571 148 G HA3 -0.190 3.671 3.960 -0.165 0.000 0.571 148 G C -0.780 174.234 174.900 0.189 0.000 1.370 148 G CA -0.767 44.512 45.100 0.299 0.000 0.856 148 G HN 0.501 nan 8.290 nan 0.000 0.538 149 D N 0.949 121.252 120.400 -0.161 0.000 2.600 149 D HA 0.460 5.001 4.640 -0.165 0.000 0.226 149 D C -0.100 175.798 176.300 -0.670 0.000 1.119 149 D CA 1.007 54.803 54.000 -0.340 0.000 1.051 149 D CB -0.549 40.043 40.800 -0.347 0.000 1.106 149 D HN 0.276 nan 8.370 nan 0.000 0.491 150 F N 0.403 120.398 119.950 0.075 0.000 2.599 150 F HA 0.366 4.794 4.527 -0.165 0.000 0.311 150 F C -0.343 175.572 175.800 0.191 0.000 1.076 150 F CA -1.430 56.633 58.000 0.104 0.000 0.937 150 F CB 1.620 40.655 39.000 0.058 0.000 1.282 150 F HN -0.139 nan 8.300 nan 0.000 0.460 151 F N 2.316 122.401 119.950 0.225 0.000 2.388 151 F HA 0.647 5.075 4.527 -0.165 0.000 0.358 151 F C -0.476 175.437 175.800 0.189 0.000 1.122 151 F CA -1.004 57.103 58.000 0.179 0.000 1.056 151 F CB 1.057 40.149 39.000 0.153 0.000 1.155 151 F HN 0.264 nan 8.300 nan 0.000 0.461 152 S N 6.990 122.657 115.700 -0.055 0.000 2.519 152 S HA 0.744 5.115 4.470 -0.165 0.000 0.309 152 S C -1.322 173.135 174.600 -0.238 0.000 1.100 152 S CA -0.321 57.736 58.200 -0.238 0.000 1.059 152 S CB 0.462 63.608 63.200 -0.090 0.000 1.008 152 S HN 0.664 nan 8.310 nan 0.000 0.478 153 Y N 0.480 120.536 120.300 -0.405 0.000 2.644 153 Y HA 0.832 5.283 4.550 -0.165 0.000 0.338 153 Y C -0.380 175.428 175.900 -0.153 0.000 1.119 153 Y CA -1.074 56.868 58.100 -0.264 0.000 1.060 153 Y CB 0.891 39.154 38.460 -0.328 0.000 1.294 153 Y HN 0.513 nan 8.280 nan 0.000 0.472 154 T N -0.429 114.169 114.554 0.072 0.000 2.887 154 T HA 0.687 4.938 4.350 -0.165 0.000 0.288 154 T C -0.908 173.869 174.700 0.129 0.000 1.021 154 T CA -1.133 60.993 62.100 0.043 0.000 1.000 154 T CB 1.721 70.648 68.868 0.098 0.000 1.034 154 T HN 0.793 nan 8.240 nan 0.000 0.467 155 R N 1.367 121.955 120.500 0.147 0.000 2.387 155 R HA 0.313 4.554 4.340 -0.165 0.000 0.314 155 R C -0.438 176.046 176.300 0.306 0.000 0.958 155 R CA -0.680 55.526 56.100 0.177 0.000 0.846 155 R CB 1.074 31.460 30.300 0.144 0.000 1.147 155 R HN 0.767 nan 8.270 nan 0.000 0.447 156 H N 2.557 121.682 119.070 0.091 0.000 2.638 156 H HA 0.116 4.574 4.556 -0.165 0.000 0.242 156 H C -0.297 175.112 175.328 0.135 0.000 1.610 156 H CA -0.417 55.701 56.048 0.116 0.000 1.275 156 H CB 0.651 30.500 29.762 0.144 0.000 1.583 156 H HN 0.423 nan 8.280 nan 0.000 0.556 157 E N 2.604 122.936 120.200 0.221 0.000 2.345 157 E HA 0.159 4.410 4.350 -0.165 0.000 0.259 157 E C -2.412 174.315 176.600 0.212 0.000 1.117 157 E CA -2.170 54.344 56.400 0.189 0.000 0.913 157 E CB 0.508 30.303 29.700 0.159 0.000 1.057 157 E HN 0.321 nan 8.360 nan 0.000 0.432 158 P HA -0.090 nan 4.420 nan 0.000 0.271 158 P C 0.590 178.040 177.300 0.249 0.000 1.218 158 P CA 0.007 63.289 63.100 0.303 0.000 0.780 158 P CB 0.684 32.678 31.700 0.490 0.000 0.901 159 V N 1.846 121.837 119.914 0.128 0.000 2.548 159 V HA 0.103 4.124 4.120 -0.165 0.000 0.249 159 V C 1.005 177.036 176.094 -0.105 0.000 1.055 159 V CA 2.686 65.005 62.300 0.032 0.000 1.065 159 V CB -1.049 30.770 31.823 -0.007 0.000 0.681 159 V HN 0.920 nan 8.190 nan 0.000 0.462 160 G N -0.827 107.760 108.800 -0.356 0.000 2.178 160 G HA2 -0.079 3.782 3.960 -0.165 0.000 0.147 160 G HA3 -0.079 3.782 3.960 -0.165 0.000 0.147 160 G C -0.567 173.879 174.900 -0.756 0.000 1.245 160 G CA -0.172 44.292 45.100 -1.060 0.000 1.275 160 G HN 0.646 nan 8.290 nan 0.000 0.491 161 V N 1.257 120.879 119.914 -0.485 0.000 2.389 161 V HA 0.426 4.447 4.120 -0.165 0.000 0.264 161 V C 0.226 176.228 176.094 -0.154 0.000 1.049 161 V CA -0.250 61.889 62.300 -0.268 0.000 0.932 161 V CB 0.328 32.030 31.823 -0.202 0.000 1.011 161 V HN 0.786 nan 8.190 nan 0.000 0.475 162 C N 4.873 124.117 119.300 -0.092 0.000 2.264 162 C HA 0.650 5.012 4.460 -0.165 0.000 0.324 162 C C 1.128 176.118 174.990 0.000 0.000 1.267 162 C CA -0.996 58.016 59.018 -0.010 0.000 1.618 162 C CB 0.259 28.066 27.740 0.113 0.000 2.278 162 C HN 0.991 nan 8.230 nan 0.000 0.499 163 G N 3.239 112.039 108.800 0.000 0.000 2.355 163 G HA2 0.467 4.328 3.960 -0.165 0.000 0.276 163 G HA3 0.467 4.328 3.960 -0.165 0.000 0.276 163 G C -0.644 174.291 174.900 0.057 0.000 1.198 163 G CA -0.042 45.068 45.100 0.017 0.000 0.876 163 G HN 0.814 nan 8.290 nan 0.000 0.478 164 Q N 1.677 121.517 119.800 0.066 0.000 2.290 164 Q HA 0.407 4.649 4.340 -0.165 0.000 0.269 164 Q C -0.904 175.156 176.000 0.101 0.000 1.016 164 Q CA -0.422 55.437 55.803 0.093 0.000 0.754 164 Q CB 2.556 31.345 28.738 0.086 0.000 1.247 164 Q HN 0.550 nan 8.270 nan 0.000 0.451 165 I N 4.630 125.284 120.570 0.140 0.000 2.382 165 I HA 0.486 4.557 4.170 -0.165 0.000 0.286 165 I C -0.179 176.007 176.117 0.115 0.000 1.002 165 I CA -0.778 60.626 61.300 0.173 0.000 1.135 165 I CB 1.101 39.285 38.000 0.306 0.000 1.288 165 I HN 0.522 nan 8.210 nan 0.000 0.448 166 I N 5.037 125.652 120.570 0.076 0.000 2.846 166 I HA 0.785 4.856 4.170 -0.165 0.000 0.307 166 I C -2.659 173.455 176.117 -0.006 0.000 1.053 166 I CA -2.215 59.089 61.300 0.007 0.000 1.050 166 I CB 2.153 40.167 38.000 0.023 0.000 1.239 166 I HN 0.217 nan 8.210 nan 0.000 0.439 167 P HA 0.174 nan 4.420 nan 0.000 0.302 167 P C -0.199 177.053 177.300 -0.081 0.000 1.307 167 P CA -0.200 62.785 63.100 -0.191 0.000 0.754 167 P CB 0.509 31.977 31.700 -0.387 0.000 1.298 168 W N 0.071 121.384 121.300 0.023 0.000 3.177 168 W HA 0.073 4.633 4.660 -0.167 0.000 0.309 168 W C 0.687 177.170 176.519 -0.060 0.000 1.224 168 W CA 0.123 57.468 57.345 0.001 0.000 1.718 168 W CB -1.412 28.053 29.460 0.009 0.000 1.078 168 W HN 0.192 nan 8.180 nan 0.000 0.618 169 N N 1.812 120.414 118.700 -0.162 0.000 2.331 169 N HA -0.136 4.505 4.740 -0.165 0.000 0.180 169 N C -0.202 174.913 175.510 -0.660 0.000 1.019 169 N CA 0.689 53.577 53.050 -0.270 0.000 0.881 169 N CB -1.064 37.169 38.487 -0.424 0.000 0.972 169 N HN 0.095 nan 8.380 nan 0.000 0.435 170 F N -0.691 119.192 119.950 -0.111 0.000 2.794 170 F HA 0.412 4.840 4.527 -0.165 0.000 0.353 170 F C -1.910 173.807 175.800 -0.139 0.000 1.371 170 F CA -1.930 55.972 58.000 -0.163 0.000 1.173 170 F CB 2.150 40.972 39.000 -0.297 0.000 1.693 170 F HN -0.200 nan 8.300 nan 0.000 0.606 171 P HA -0.167 nan 4.420 nan 0.000 0.213 171 P C 1.922 179.237 177.300 0.025 0.000 1.170 171 P CA 1.557 64.689 63.100 0.053 0.000 0.898 171 P CB 0.486 32.225 31.700 0.066 0.000 0.787 172 L N -1.788 119.447 121.223 0.020 0.000 2.027 172 L HA -0.136 4.105 4.340 -0.165 0.000 0.206 172 L C 2.436 179.281 176.870 -0.041 0.000 1.074 172 L CA 0.951 55.797 54.840 0.009 0.000 0.745 172 L CB -0.947 41.125 42.059 0.023 0.000 0.898 172 L HN -0.036 nan 8.230 nan 0.000 0.433 173 L N -0.962 120.196 121.223 -0.109 0.000 2.201 173 L HA -0.159 4.082 4.340 -0.165 0.000 0.212 173 L C 2.391 178.961 176.870 -0.499 0.000 1.105 173 L CA 1.574 56.230 54.840 -0.307 0.000 0.775 173 L CB -0.340 41.443 42.059 -0.459 0.000 0.913 173 L HN 0.180 nan 8.230 nan 0.000 0.440 174 M N -0.992 118.410 119.600 -0.331 0.000 2.132 174 M HA -0.210 4.171 4.480 -0.165 0.000 0.263 174 M C 2.231 178.517 176.300 -0.023 0.000 1.065 174 M CA 1.591 56.768 55.300 -0.206 0.000 1.122 174 M CB -0.993 31.545 32.600 -0.103 0.000 1.365 174 M HN 0.496 nan 8.290 nan 0.000 0.411 175 Q N -0.012 119.778 119.800 -0.017 0.000 2.096 175 Q HA -0.171 4.070 4.340 -0.165 0.000 0.204 175 Q C 1.904 177.925 176.000 0.034 0.000 0.982 175 Q CA 2.220 58.032 55.803 0.014 0.000 0.850 175 Q CB -0.032 28.712 28.738 0.011 0.000 0.901 175 Q HN 0.475 nan 8.270 nan 0.000 0.422 176 A N -0.193 122.660 122.820 0.053 0.000 1.897 176 A HA -0.148 4.073 4.320 -0.165 0.000 0.215 176 A C 1.539 179.279 177.584 0.259 0.000 1.181 176 A CA 1.024 53.140 52.037 0.132 0.000 0.620 176 A CB -1.025 18.069 19.000 0.156 0.000 0.821 176 A HN 0.634 nan 8.150 nan 0.000 0.443 177 W N 0.645 121.963 121.300 0.030 0.000 2.392 177 W HA -0.053 4.511 4.660 -0.160 0.000 0.279 177 W C 1.953 178.449 176.519 -0.039 0.000 1.225 177 W CA 1.324 58.692 57.345 0.039 0.000 1.233 177 W CB -0.196 29.296 29.460 0.053 0.000 1.122 177 W HN 0.245 nan 8.180 nan 0.000 0.561 178 K N -0.338 120.163 120.400 0.168 0.000 2.099 178 K HA 0.093 4.314 4.320 -0.165 0.000 0.203 178 K C 2.108 178.609 176.600 -0.165 0.000 1.047 178 K CA 0.632 56.939 56.287 0.033 0.000 0.963 178 K CB -1.106 31.439 32.500 0.075 0.000 0.759 178 K HN 0.193 nan 8.250 nan 0.000 0.451 179 L N 0.794 121.949 121.223 -0.114 0.000 2.083 179 L HA -0.115 4.126 4.340 -0.165 0.000 0.209 179 L C 2.421 179.162 176.870 -0.214 0.000 1.083 179 L CA 1.323 56.060 54.840 -0.171 0.000 0.752 179 L CB -1.048 40.937 42.059 -0.124 0.000 0.899 179 L HN 0.282 nan 8.230 nan 0.000 0.433 180 G N 1.280 109.953 108.800 -0.212 0.000 2.628 180 G HA2 -0.249 3.612 3.960 -0.165 0.000 0.217 180 G HA3 -0.249 3.612 3.960 -0.165 0.000 0.217 180 G C -0.599 173.952 174.900 -0.581 0.000 1.240 180 G CA 1.150 46.065 45.100 -0.308 0.000 0.792 180 G HN 0.314 nan 8.290 nan 0.000 0.593 181 P HA 0.054 nan 4.420 nan 0.000 0.220 181 P C 1.983 178.941 177.300 -0.571 0.000 1.152 181 P CA 1.876 64.531 63.100 -0.741 0.000 0.812 181 P CB -0.119 31.195 31.700 -0.644 0.000 0.792 182 A N 0.403 122.694 122.820 -0.882 0.000 1.902 182 A HA -0.104 4.117 4.320 -0.165 0.000 0.217 182 A C 2.399 179.894 177.584 -0.148 0.000 1.181 182 A CA 1.346 52.941 52.037 -0.737 0.000 0.623 182 A CB -1.533 16.992 19.000 -0.791 0.000 0.818 182 A HN 0.117 nan 8.150 nan 0.000 0.443 183 L N -1.084 120.104 121.223 -0.058 0.000 2.131 183 L HA -0.059 4.182 4.340 -0.165 0.000 0.206 183 L C 2.935 180.000 176.870 0.325 0.000 1.087 183 L CA 0.841 55.844 54.840 0.271 0.000 0.767 183 L CB -0.520 41.668 42.059 0.214 0.000 0.917 183 L HN 0.414 nan 8.230 nan 0.000 0.441 184 A N 0.081 122.992 122.820 0.152 0.000 2.121 184 A HA -0.132 4.089 4.320 -0.165 0.000 0.218 184 A C 2.120 179.776 177.584 0.121 0.000 1.154 184 A CA 1.853 53.990 52.037 0.167 0.000 0.679 184 A CB -0.661 18.468 19.000 0.215 0.000 0.795 184 A HN 0.512 nan 8.150 nan 0.000 0.458 185 T N -5.193 109.417 114.554 0.093 0.000 3.069 185 T HA 0.437 4.688 4.350 -0.165 0.000 0.252 185 T C 1.224 176.010 174.700 0.144 0.000 1.053 185 T CA 0.927 63.087 62.100 0.101 0.000 0.964 185 T CB 0.367 69.282 68.868 0.079 0.000 1.005 185 T HN 1.566 nan 8.240 nan 0.000 0.532 186 G N 1.809 110.718 108.800 0.181 0.000 2.132 186 G HA2 -0.215 3.646 3.960 -0.165 0.000 0.234 186 G HA3 -0.215 3.646 3.960 -0.165 0.000 0.234 186 G C -0.183 175.072 174.900 0.592 0.000 0.989 186 G CA -0.382 44.823 45.100 0.176 0.000 0.676 186 G HN 0.580 nan 8.290 nan 0.000 0.522 187 N N -0.377 118.630 118.700 0.512 0.000 2.476 187 N HA 0.606 5.247 4.740 -0.165 0.000 0.275 187 N C 0.476 176.201 175.510 0.359 0.000 1.190 187 N CA 0.310 53.585 53.050 0.375 0.000 0.977 187 N CB 2.189 40.775 38.487 0.165 0.000 1.200 187 N HN 0.666 nan 8.380 nan 0.000 0.515 188 V N -1.867 118.115 119.914 0.114 0.000 2.769 188 V HA 0.735 4.756 4.120 -0.165 0.000 0.312 188 V C -0.068 175.974 176.094 -0.086 0.000 1.058 188 V CA -0.656 61.621 62.300 -0.038 0.000 0.952 188 V CB 1.675 33.490 31.823 -0.013 0.000 1.019 188 V HN 0.271 nan 8.190 nan 0.000 0.445 189 V N 2.689 122.532 119.914 -0.118 0.000 2.789 189 V HA 0.556 4.578 4.120 -0.165 0.000 0.311 189 V C -0.598 175.448 176.094 -0.080 0.000 1.073 189 V CA -0.505 61.742 62.300 -0.087 0.000 0.921 189 V CB 2.306 34.070 31.823 -0.097 0.000 1.009 189 V HN 0.808 nan 8.190 nan 0.000 0.426 190 V N 5.431 125.311 119.914 -0.056 0.000 2.325 190 V HA 0.435 4.456 4.120 -0.165 0.000 0.280 190 V C -0.113 175.978 176.094 -0.005 0.000 1.016 190 V CA -0.236 62.040 62.300 -0.040 0.000 0.818 190 V CB 1.334 33.121 31.823 -0.060 0.000 1.019 190 V HN 0.884 nan 8.190 nan 0.000 0.434 191 M N 5.241 124.846 119.600 0.008 0.000 2.209 191 M HA 0.520 4.901 4.480 -0.165 0.000 0.355 191 M C -0.405 175.929 176.300 0.057 0.000 1.171 191 M CA -0.393 54.927 55.300 0.032 0.000 1.069 191 M CB 0.937 33.548 32.600 0.019 0.000 1.622 191 M HN 0.346 nan 8.290 nan 0.000 0.459 192 K N 5.462 125.906 120.400 0.073 0.000 2.263 192 K HA 0.417 4.638 4.320 -0.165 0.000 0.272 192 K C -1.345 175.319 176.600 0.106 0.000 1.033 192 K CA -0.348 55.993 56.287 0.090 0.000 0.884 192 K CB 0.867 33.422 32.500 0.091 0.000 1.107 192 K HN 0.677 nan 8.250 nan 0.000 0.460 193 V N 0.729 120.714 119.914 0.119 0.000 2.713 193 V HA 0.706 4.727 4.120 -0.165 0.000 0.307 193 V C 0.259 176.447 176.094 0.156 0.000 1.052 193 V CA -1.251 61.130 62.300 0.134 0.000 0.967 193 V CB 1.328 33.238 31.823 0.145 0.000 1.019 193 V HN 0.709 nan 8.190 nan 0.000 0.459 194 A N 2.857 125.783 122.820 0.176 0.000 2.450 194 A HA 0.307 4.528 4.320 -0.165 0.000 0.255 194 A C 1.241 178.952 177.584 0.211 0.000 1.096 194 A CA 0.295 52.462 52.037 0.217 0.000 0.778 194 A CB -0.097 19.088 19.000 0.309 0.000 1.031 194 A HN 1.174 nan 8.150 nan 0.000 0.494 195 E N 1.933 122.224 120.200 0.152 0.000 2.267 195 E HA -0.302 3.949 4.350 -0.165 0.000 0.197 195 E C 0.982 177.710 176.600 0.213 0.000 0.998 195 E CA 1.747 58.194 56.400 0.078 0.000 0.830 195 E CB -0.194 29.503 29.700 -0.005 0.000 0.751 195 E HN 0.825 nan 8.360 nan 0.000 0.491 196 Q N 0.618 120.506 119.800 0.147 0.000 2.269 196 Q HA 0.005 4.246 4.340 -0.165 0.000 0.201 196 Q C 0.696 176.761 176.000 0.108 0.000 0.946 196 Q CA 1.652 57.492 55.803 0.062 0.000 0.877 196 Q CB 0.650 29.292 28.738 -0.159 0.000 0.963 196 Q HN 0.452 nan 8.270 nan 0.000 0.472 197 T N -3.534 111.123 114.554 0.172 0.000 3.734 197 T HA 0.288 4.540 4.350 -0.165 0.000 0.238 197 T C -2.532 172.267 174.700 0.165 0.000 1.205 197 T CA -1.220 60.970 62.100 0.151 0.000 1.606 197 T CB 1.046 70.006 68.868 0.153 0.000 0.832 197 T HN -0.048 nan 8.240 nan 0.000 0.655 198 P HA 0.282 nan 4.420 nan 0.000 0.252 198 P C 1.531 178.919 177.300 0.146 0.000 1.218 198 P CA -0.232 62.984 63.100 0.194 0.000 0.807 198 P CB 0.443 32.315 31.700 0.286 0.000 1.072 199 L N 0.489 121.779 121.223 0.112 0.000 1.976 199 L HA -0.135 4.106 4.340 -0.165 0.000 0.209 199 L C 2.673 179.606 176.870 0.105 0.000 1.071 199 L CA 2.695 57.586 54.840 0.085 0.000 0.746 199 L CB -1.714 40.373 42.059 0.047 0.000 0.890 199 L HN 0.081 nan 8.230 nan 0.000 0.432 200 T N -2.163 112.438 114.554 0.078 0.000 2.833 200 T HA -0.145 4.106 4.350 -0.165 0.000 0.269 200 T C 1.862 176.647 174.700 0.141 0.000 1.054 200 T CA 0.983 63.134 62.100 0.084 0.000 1.135 200 T CB -0.449 68.441 68.868 0.037 0.000 0.869 200 T HN 0.348 nan 8.240 nan 0.000 0.466 201 A N 1.444 124.335 122.820 0.119 0.000 1.969 201 A HA 0.228 4.449 4.320 -0.165 0.000 0.218 201 A C 2.404 180.066 177.584 0.129 0.000 1.169 201 A CA 0.905 53.004 52.037 0.104 0.000 0.635 201 A CB -0.781 18.274 19.000 0.092 0.000 0.810 201 A HN 0.532 nan 8.150 nan 0.000 0.445 202 L N -2.264 119.069 121.223 0.183 0.000 2.093 202 L HA -0.158 4.083 4.340 -0.165 0.000 0.208 202 L C 2.555 179.596 176.870 0.285 0.000 1.085 202 L CA 1.558 56.559 54.840 0.269 0.000 0.755 202 L CB -0.545 41.630 42.059 0.194 0.000 0.904 202 L HN 0.596 nan 8.230 nan 0.000 0.435 203 Y N 0.099 120.474 120.300 0.126 0.000 2.263 203 Y HA -0.159 4.280 4.550 -0.185 0.000 0.292 203 Y C 2.331 178.305 175.900 0.123 0.000 1.130 203 Y CA 1.165 59.357 58.100 0.152 0.000 1.179 203 Y CB -0.045 38.547 38.460 0.220 0.000 0.998 203 Y HN -0.172 nan 8.280 nan 0.000 0.532 204 V N 0.295 120.283 119.914 0.124 0.000 2.515 204 V HA -0.283 3.738 4.120 -0.165 0.000 0.250 204 V C 2.625 178.620 176.094 -0.165 0.000 1.058 204 V CA 1.510 63.808 62.300 -0.003 0.000 1.064 204 V CB -1.445 30.403 31.823 0.042 0.000 0.675 204 V HN 0.549 nan 8.190 nan 0.000 0.461 205 A N 0.343 123.030 122.820 -0.222 0.000 1.978 205 A HA -0.292 3.930 4.320 -0.165 0.000 0.220 205 A C 2.057 179.228 177.584 -0.688 0.000 1.170 205 A CA 2.307 53.961 52.037 -0.638 0.000 0.636 205 A CB -0.761 17.683 19.000 -0.928 0.000 0.810 205 A HN 0.581 nan 8.150 nan 0.000 0.448 206 N N -0.038 118.514 118.700 -0.245 0.000 2.120 206 N HA -0.059 4.582 4.740 -0.165 0.000 0.188 206 N C 1.519 176.931 175.510 -0.163 0.000 1.024 206 N CA 1.440 54.434 53.050 -0.092 0.000 0.852 206 N CB -0.347 38.035 38.487 -0.174 0.000 1.003 206 N HN 0.502 nan 8.380 nan 0.000 0.424 207 L N -0.111 120.968 121.223 -0.239 0.000 2.217 207 L HA -0.014 4.227 4.340 -0.165 0.000 0.211 207 L C 1.982 178.848 176.870 -0.007 0.000 1.107 207 L CA 0.482 55.259 54.840 -0.106 0.000 0.783 207 L CB -0.277 41.740 42.059 -0.071 0.000 0.919 207 L HN 0.197 nan 8.230 nan 0.000 0.442 208 I N 0.426 120.942 120.570 -0.089 0.000 2.226 208 I HA -0.314 3.757 4.170 -0.165 0.000 0.245 208 I C 2.719 178.927 176.117 0.152 0.000 1.100 208 I CA 1.425 62.702 61.300 -0.039 0.000 1.374 208 I CB -0.173 37.637 38.000 -0.316 0.000 1.057 208 I HN 0.265 nan 8.210 nan 0.000 0.413 209 K N 1.284 121.726 120.400 0.070 0.000 2.057 209 K HA -0.237 3.984 4.320 -0.165 0.000 0.206 209 K C 2.053 178.732 176.600 0.131 0.000 1.050 209 K CA 1.670 58.058 56.287 0.168 0.000 0.935 209 K CB -0.120 32.517 32.500 0.228 0.000 0.715 209 K HN 0.217 nan 8.250 nan 0.000 0.439 210 E N -0.306 119.945 120.200 0.086 0.000 2.204 210 E HA -0.121 4.130 4.350 -0.165 0.000 0.194 210 E C 1.673 178.320 176.600 0.078 0.000 0.989 210 E CA 0.752 57.192 56.400 0.067 0.000 0.824 210 E CB -0.060 29.659 29.700 0.031 0.000 0.756 210 E HN 0.483 nan 8.360 nan 0.000 0.477 211 A N 0.105 122.999 122.820 0.124 0.000 1.933 211 A HA -0.007 4.214 4.320 -0.165 0.000 0.218 211 A C 2.015 179.588 177.584 -0.019 0.000 1.175 211 A CA 1.777 53.872 52.037 0.096 0.000 0.628 211 A CB -0.479 18.685 19.000 0.273 0.000 0.814 211 A HN 0.512 nan 8.150 nan 0.000 0.444 212 G N -3.320 105.496 108.800 0.027 0.000 2.260 212 G HA2 -0.106 3.755 3.960 -0.165 0.000 0.179 212 G HA3 -0.106 3.755 3.960 -0.165 0.000 0.179 212 G C 0.077 174.970 174.900 -0.012 0.000 1.002 212 G CA -0.244 44.846 45.100 -0.016 0.000 0.677 212 G HN 0.298 nan 8.290 nan 0.000 0.486 213 F N 2.640 122.598 119.950 0.014 0.000 2.623 213 F HA 0.349 4.778 4.527 -0.164 0.000 0.383 213 F C -1.113 174.671 175.800 -0.027 0.000 1.077 213 F CA -0.720 57.263 58.000 -0.029 0.000 1.268 213 F CB 0.134 39.059 39.000 -0.125 0.000 1.053 213 F HN -0.064 nan 8.300 nan 0.000 0.571 214 P HA 0.066 nan 4.420 nan 0.000 0.268 214 P C -2.511 174.799 177.300 0.017 0.000 1.208 214 P CA -0.888 62.268 63.100 0.093 0.000 0.777 214 P CB 0.011 31.797 31.700 0.143 0.000 0.875 215 P HA 0.137 nan 4.420 nan 0.000 0.271 215 P C 0.924 178.170 177.300 -0.089 0.000 1.218 215 P CA 0.705 63.762 63.100 -0.070 0.000 0.780 215 P CB 0.283 31.934 31.700 -0.081 0.000 0.901 216 G N 0.592 109.313 108.800 -0.132 0.000 2.225 216 G HA2 -0.292 3.570 3.960 -0.165 0.000 0.254 216 G HA3 -0.292 3.570 3.960 -0.165 0.000 0.254 216 G C 0.923 175.737 174.900 -0.144 0.000 0.988 216 G CA 0.287 45.315 45.100 -0.120 0.000 0.625 216 G HN 0.406 nan 8.290 nan 0.000 0.527 217 V N -0.149 119.632 119.914 -0.221 0.000 2.488 217 V HA 0.168 4.189 4.120 -0.165 0.000 0.246 217 V C 1.291 177.190 176.094 -0.325 0.000 1.046 217 V CA 1.853 63.910 62.300 -0.405 0.000 1.053 217 V CB 0.448 31.802 31.823 -0.782 0.000 0.679 217 V HN 0.373 nan 8.190 nan 0.000 0.458 218 V N 1.943 121.717 119.914 -0.234 0.000 2.482 218 V HA 0.444 4.465 4.120 -0.165 0.000 0.295 218 V C -0.883 175.205 176.094 -0.010 0.000 1.026 218 V CA -0.766 61.434 62.300 -0.167 0.000 0.856 218 V CB 1.620 33.287 31.823 -0.260 0.000 1.001 218 V HN 0.433 nan 8.190 nan 0.000 0.424 219 N N 5.798 124.486 118.700 -0.020 0.000 2.372 219 N HA 0.596 5.238 4.740 -0.165 0.000 0.285 219 N C -1.170 174.369 175.510 0.048 0.000 1.008 219 N CA -0.476 52.591 53.050 0.029 0.000 0.880 219 N CB 2.959 41.410 38.487 -0.059 0.000 1.239 219 N HN 0.470 nan 8.380 nan 0.000 0.484 220 I N 2.089 122.730 120.570 0.119 0.000 2.362 220 I HA 0.277 4.348 4.170 -0.165 0.000 0.289 220 I C -0.320 175.878 176.117 0.134 0.000 0.994 220 I CA -0.891 60.475 61.300 0.110 0.000 1.158 220 I CB 1.866 39.937 38.000 0.118 0.000 1.315 220 I HN 0.079 nan 8.210 nan 0.000 0.451 221 V N 8.366 128.340 119.914 0.100 0.000 2.284 221 V HA 0.269 4.290 4.120 -0.165 0.000 0.274 221 V C -2.081 174.084 176.094 0.119 0.000 1.023 221 V CA -1.582 60.779 62.300 0.101 0.000 0.808 221 V CB 1.101 32.958 31.823 0.057 0.000 1.035 221 V HN 0.575 nan 8.190 nan 0.000 0.445 222 P HA 0.553 nan 4.420 nan 0.000 0.275 222 P C 0.281 177.692 177.300 0.185 0.000 1.228 222 P CA 0.537 63.770 63.100 0.221 0.000 0.786 222 P CB 2.191 34.070 31.700 0.300 0.000 0.927 223 G N 1.063 109.872 108.800 0.015 0.000 2.566 223 G HA2 0.353 4.214 3.960 -0.165 0.000 0.138 223 G HA3 0.353 4.214 3.960 -0.165 0.000 0.138 223 G C -1.745 172.694 174.900 -0.769 0.000 1.133 223 G CA -0.628 44.225 45.100 -0.412 0.000 1.037 223 G HN 0.368 nan 8.290 nan 0.000 0.491 224 F N 0.380 120.240 119.950 -0.150 0.000 2.579 224 F HA 0.567 4.996 4.527 -0.164 0.000 0.324 224 F C 1.571 177.337 175.800 -0.057 0.000 1.058 224 F CA -0.420 57.490 58.000 -0.149 0.000 0.944 224 F CB 2.242 41.153 39.000 -0.148 0.000 1.245 224 F HN 0.689 nan 8.300 nan 0.000 0.477 225 G N 0.900 109.804 108.800 0.174 0.000 2.511 225 G HA2 -0.170 3.692 3.960 -0.165 0.000 0.216 225 G HA3 -0.170 3.692 3.960 -0.165 0.000 0.216 225 G C -1.049 173.882 174.900 0.051 0.000 1.218 225 G CA 0.891 46.047 45.100 0.093 0.000 0.788 225 G HN 0.453 nan 8.290 nan 0.000 0.560 226 P HA -0.043 nan 4.420 nan 0.000 0.223 226 P C 1.865 179.182 177.300 0.028 0.000 1.144 226 P CA 2.131 65.240 63.100 0.015 0.000 0.783 226 P CB -0.080 31.626 31.700 0.010 0.000 0.771 227 T N -3.785 110.806 114.554 0.062 0.000 3.252 227 T HA 0.291 4.542 4.350 -0.165 0.000 0.233 227 T C 1.958 176.683 174.700 0.040 0.000 0.975 227 T CA 0.630 62.763 62.100 0.055 0.000 1.318 227 T CB -1.146 67.772 68.868 0.084 0.000 1.014 227 T HN -0.083 nan 8.240 nan 0.000 0.418 228 A N 1.907 124.751 122.820 0.041 0.000 1.858 228 A HA 0.232 4.453 4.320 -0.165 0.000 0.216 228 A C 2.696 180.303 177.584 0.039 0.000 1.190 228 A CA 2.058 54.116 52.037 0.036 0.000 0.617 228 A CB -1.791 17.224 19.000 0.026 0.000 0.827 228 A HN 0.700 nan 8.150 nan 0.000 0.443 229 G N -0.608 108.217 108.800 0.041 0.000 2.440 229 G HA2 -0.046 3.815 3.960 -0.165 0.000 0.218 229 G HA3 -0.046 3.815 3.960 -0.165 0.000 0.218 229 G C 1.732 176.630 174.900 -0.004 0.000 1.154 229 G CA 1.694 46.812 45.100 0.029 0.000 0.767 229 G HN 0.860 nan 8.290 nan 0.000 0.552 230 A N 1.006 123.820 122.820 -0.010 0.000 1.929 230 A HA 0.371 4.592 4.320 -0.165 0.000 0.216 230 A C 2.818 180.400 177.584 -0.004 0.000 1.176 230 A CA 2.020 54.042 52.037 -0.026 0.000 0.628 230 A CB -0.734 18.251 19.000 -0.025 0.000 0.816 230 A HN 0.789 nan 8.150 nan 0.000 0.444 231 A N 0.199 123.029 122.820 0.016 0.000 1.908 231 A HA -0.124 4.097 4.320 -0.165 0.000 0.218 231 A C 2.105 179.733 177.584 0.073 0.000 1.181 231 A CA 1.625 53.683 52.037 0.034 0.000 0.627 231 A CB -0.632 18.396 19.000 0.046 0.000 0.818 231 A HN 0.513 nan 8.150 nan 0.000 0.445 232 I N -0.318 120.291 120.570 0.065 0.000 2.202 232 I HA -0.248 3.823 4.170 -0.165 0.000 0.242 232 I C 2.908 179.061 176.117 0.059 0.000 1.091 232 I CA 1.045 62.388 61.300 0.072 0.000 1.368 232 I CB -0.396 37.629 38.000 0.042 0.000 1.058 232 I HN 0.337 nan 8.210 nan 0.000 0.410 233 A N -0.085 122.748 122.820 0.022 0.000 2.076 233 A HA -0.152 4.069 4.320 -0.165 0.000 0.220 233 A C 2.327 179.914 177.584 0.004 0.000 1.160 233 A CA 2.088 54.123 52.037 -0.003 0.000 0.653 233 A CB -0.416 18.555 19.000 -0.048 0.000 0.801 233 A HN 0.436 nan 8.150 nan 0.000 0.455 234 S N -1.540 114.170 115.700 0.016 0.000 2.512 234 S HA 0.096 4.467 4.470 -0.165 0.000 0.216 234 S C 0.640 175.249 174.600 0.016 0.000 1.006 234 S CA -0.576 57.625 58.200 0.001 0.000 0.915 234 S CB -0.180 63.007 63.200 -0.023 0.000 0.824 234 S HN 0.693 nan 8.310 nan 0.000 0.497 235 H N 3.085 122.144 119.070 -0.019 0.000 3.001 235 H HA 0.056 4.513 4.556 -0.165 0.000 0.334 235 H C 0.677 175.995 175.328 -0.017 0.000 1.034 235 H CA 0.691 56.729 56.048 -0.016 0.000 1.420 235 H CB 0.625 30.377 29.762 -0.016 0.000 1.405 235 H HN 0.158 nan 8.280 nan 0.000 0.593 236 E N 3.064 123.315 120.200 0.085 0.000 2.481 236 E HA -0.083 4.168 4.350 -0.165 0.000 0.195 236 E C 0.475 177.189 176.600 0.190 0.000 1.047 236 E CA 0.453 56.910 56.400 0.094 0.000 0.867 236 E CB 0.335 30.028 29.700 -0.010 0.000 0.858 236 E HN 0.544 nan 8.360 nan 0.000 0.513 237 D N -0.044 120.604 120.400 0.413 0.000 2.501 237 D HA 0.066 4.607 4.640 -0.165 0.000 0.224 237 D C -0.733 175.565 176.300 -0.002 0.000 1.202 237 D CA -0.062 54.029 54.000 0.152 0.000 0.829 237 D CB 0.630 41.509 40.800 0.131 0.000 1.023 237 D HN -0.216 nan 8.370 nan 0.000 0.499 238 V N 1.600 121.527 119.914 0.021 0.000 2.394 238 V HA 0.189 4.210 4.120 -0.165 0.000 0.282 238 V C 0.860 176.935 176.094 -0.032 0.000 1.031 238 V CA -0.509 61.761 62.300 -0.051 0.000 0.881 238 V CB 1.831 33.633 31.823 -0.035 0.000 0.982 238 V HN 0.039 nan 8.190 nan 0.000 0.451 239 D N 2.985 123.345 120.400 -0.066 0.000 2.249 239 D HA 0.036 4.577 4.640 -0.165 0.000 0.205 239 D C 0.738 177.004 176.300 -0.056 0.000 0.962 239 D CA 0.880 54.844 54.000 -0.059 0.000 0.860 239 D CB 0.748 41.493 40.800 -0.092 0.000 0.955 239 D HN 0.533 nan 8.370 nan 0.000 0.505 240 K N 0.281 120.645 120.400 -0.059 0.000 2.546 240 K HA 0.388 4.609 4.320 -0.165 0.000 0.264 240 K C -2.134 174.443 176.600 -0.038 0.000 0.937 240 K CA -0.640 55.610 56.287 -0.063 0.000 0.833 240 K CB 3.110 35.546 32.500 -0.107 0.000 1.378 240 K HN -0.177 nan 8.250 nan 0.000 0.432 241 V N 2.315 122.211 119.914 -0.029 0.000 2.483 241 V HA 0.737 4.758 4.120 -0.165 0.000 0.297 241 V C -1.255 174.852 176.094 0.021 0.000 1.027 241 V CA -0.346 61.960 62.300 0.010 0.000 0.855 241 V CB 1.372 33.209 31.823 0.023 0.000 0.995 241 V HN 0.883 nan 8.190 nan 0.000 0.424 242 A N 7.065 129.915 122.820 0.051 0.000 2.253 242 A HA 0.752 4.973 4.320 -0.165 0.000 0.316 242 A C -1.006 176.667 177.584 0.147 0.000 1.327 242 A CA -0.374 51.703 52.037 0.065 0.000 0.917 242 A CB 0.333 19.371 19.000 0.063 0.000 1.162 242 A HN 1.103 nan 8.150 nan 0.000 0.535 243 F N 2.722 122.670 119.950 -0.004 0.000 2.458 243 F HA 0.691 5.118 4.527 -0.167 0.000 0.336 243 F C -0.292 175.509 175.800 0.001 0.000 1.114 243 F CA -0.224 57.777 58.000 0.002 0.000 0.987 243 F CB 2.045 41.041 39.000 -0.007 0.000 1.130 243 F HN 0.351 nan 8.300 nan 0.000 0.458 244 T N 4.929 118.993 114.554 -0.817 0.000 2.840 244 T HA 0.787 5.038 4.350 -0.165 0.000 0.287 244 T C -0.156 173.900 174.700 -1.073 0.000 0.991 244 T CA -0.228 61.384 62.100 -0.814 0.000 0.964 244 T CB 1.021 69.708 68.868 -0.301 0.000 0.954 244 T HN 1.169 nan 8.240 nan 0.000 0.438 245 G N 1.698 109.870 108.800 -1.045 0.000 2.368 245 G HA2 0.365 4.226 3.960 -0.165 0.000 0.269 245 G HA3 0.365 4.226 3.960 -0.165 0.000 0.269 245 G C -0.455 174.311 174.900 -0.224 0.000 1.291 245 G CA -0.302 44.452 45.100 -0.577 0.000 0.903 245 G HN 0.949 nan 8.290 nan 0.000 0.483 246 S N -0.391 115.358 115.700 0.081 0.000 2.563 246 S HA 0.298 4.670 4.470 -0.165 0.000 0.294 246 S C 1.598 176.334 174.600 0.226 0.000 1.279 246 S CA 1.353 59.613 58.200 0.100 0.000 1.069 246 S CB 0.648 63.912 63.200 0.107 0.000 0.828 246 S HN 1.167 nan 8.310 nan 0.000 0.497 247 T N 3.325 117.965 114.554 0.143 0.000 2.977 247 T HA -0.095 4.156 4.350 -0.165 0.000 0.271 247 T C 1.530 176.302 174.700 0.119 0.000 1.105 247 T CA 1.412 63.609 62.100 0.161 0.000 1.116 247 T CB -0.306 68.657 68.868 0.158 0.000 0.878 247 T HN 0.850 nan 8.240 nan 0.000 0.509 248 E N 0.786 121.043 120.200 0.095 0.000 2.028 248 E HA -0.107 4.144 4.350 -0.165 0.000 0.191 248 E C 1.969 178.572 176.600 0.005 0.000 0.988 248 E CA 0.984 57.410 56.400 0.044 0.000 0.799 248 E CB -0.126 29.597 29.700 0.038 0.000 0.755 248 E HN 0.381 nan 8.360 nan 0.000 0.447 249 I N 1.166 121.735 120.570 -0.002 0.000 2.361 249 I HA -0.153 3.918 4.170 -0.165 0.000 0.251 249 I C 2.423 178.355 176.117 -0.310 0.000 1.133 249 I CA 1.289 62.484 61.300 -0.175 0.000 1.413 249 I CB -0.665 37.179 38.000 -0.261 0.000 1.073 249 I HN 0.225 nan 8.210 nan 0.000 0.424 250 G N 0.683 109.415 108.800 -0.113 0.000 2.513 250 G HA2 -0.296 3.565 3.960 -0.165 0.000 0.219 250 G HA3 -0.296 3.565 3.960 -0.165 0.000 0.219 250 G C 1.841 176.707 174.900 -0.058 0.000 1.160 250 G CA 0.864 45.959 45.100 -0.008 0.000 0.767 250 G HN 0.329 nan 8.290 nan 0.000 0.571 251 R N -0.144 120.335 120.500 -0.034 0.000 2.127 251 R HA -0.042 4.199 4.340 -0.165 0.000 0.238 251 R C 2.615 178.873 176.300 -0.071 0.000 1.134 251 R CA 1.195 57.271 56.100 -0.041 0.000 0.975 251 R CB -0.541 29.742 30.300 -0.028 0.000 0.865 251 R HN 0.365 nan 8.270 nan 0.000 0.447 252 V N 1.248 121.097 119.914 -0.108 0.000 2.358 252 V HA -0.224 3.797 4.120 -0.165 0.000 0.246 252 V C 2.266 178.279 176.094 -0.136 0.000 1.047 252 V CA 1.411 63.639 62.300 -0.120 0.000 1.035 252 V CB -0.425 31.312 31.823 -0.143 0.000 0.658 252 V HN 0.176 nan 8.190 nan 0.000 0.452 253 I N 0.080 120.531 120.570 -0.199 0.000 2.142 253 I HA -0.246 3.825 4.170 -0.165 0.000 0.240 253 I C 2.552 178.614 176.117 -0.092 0.000 1.078 253 I CA 1.610 62.802 61.300 -0.180 0.000 1.343 253 I CB -1.416 36.425 38.000 -0.265 0.000 1.046 253 I HN 0.412 nan 8.210 nan 0.000 0.405 254 Q N 0.419 120.177 119.800 -0.069 0.000 2.170 254 Q HA -0.144 4.097 4.340 -0.165 0.000 0.203 254 Q C 2.312 178.286 176.000 -0.042 0.000 0.976 254 Q CA 1.449 57.227 55.803 -0.042 0.000 0.858 254 Q CB 0.225 28.946 28.738 -0.029 0.000 0.907 254 Q HN 0.338 nan 8.270 nan 0.000 0.433 255 V N 0.348 120.233 119.914 -0.049 0.000 2.379 255 V HA -0.182 3.839 4.120 -0.165 0.000 0.245 255 V C 2.229 178.298 176.094 -0.042 0.000 1.044 255 V CA 1.599 63.873 62.300 -0.043 0.000 1.036 255 V CB -0.705 31.091 31.823 -0.044 0.000 0.664 255 V HN 0.461 nan 8.190 nan 0.000 0.453 256 A N 0.015 122.806 122.820 -0.050 0.000 1.930 256 A HA -0.048 4.173 4.320 -0.165 0.000 0.217 256 A C 2.403 179.966 177.584 -0.035 0.000 1.175 256 A CA 1.858 53.869 52.037 -0.044 0.000 0.627 256 A CB -0.679 18.291 19.000 -0.051 0.000 0.815 256 A HN 0.536 nan 8.150 nan 0.000 0.443 257 A N -0.433 122.366 122.820 -0.036 0.000 1.902 257 A HA 0.122 4.343 4.320 -0.165 0.000 0.217 257 A C 2.368 179.937 177.584 -0.023 0.000 1.181 257 A CA 1.869 53.891 52.037 -0.027 0.000 0.623 257 A CB -1.289 17.694 19.000 -0.028 0.000 0.818 257 A HN 0.719 nan 8.150 nan 0.000 0.443 258 G N -1.134 107.650 108.800 -0.026 0.000 2.448 258 G HA2 -0.017 3.844 3.960 -0.165 0.000 0.218 258 G HA3 -0.017 3.844 3.960 -0.165 0.000 0.218 258 G C 1.555 176.442 174.900 -0.022 0.000 1.135 258 G CA 1.173 46.258 45.100 -0.024 0.000 0.784 258 G HN 0.506 nan 8.290 nan 0.000 0.543 259 S N 0.356 116.041 115.700 -0.024 0.000 2.558 259 S HA 0.036 4.407 4.470 -0.165 0.000 0.217 259 S C 2.423 177.010 174.600 -0.023 0.000 0.975 259 S CA 0.813 58.999 58.200 -0.024 0.000 0.912 259 S CB 0.200 63.384 63.200 -0.026 0.000 0.776 259 S HN 0.600 nan 8.310 nan 0.000 0.526 260 S N 3.447 119.135 115.700 -0.021 0.000 2.338 260 S HA 0.053 4.424 4.470 -0.165 0.000 0.197 260 S C 1.089 175.682 174.600 -0.012 0.000 0.990 260 S CA 0.693 58.882 58.200 -0.018 0.000 0.920 260 S CB -0.443 62.749 63.200 -0.012 0.000 0.903 260 S HN 0.540 nan 8.310 nan 0.000 0.542 261 N N 0.438 119.135 118.700 -0.006 0.000 2.116 261 N HA 0.311 4.952 4.740 -0.165 0.000 0.230 261 N C 0.014 175.521 175.510 -0.006 0.000 1.326 261 N CA -0.082 52.967 53.050 -0.002 0.000 0.867 261 N CB -0.282 38.212 38.487 0.011 0.000 1.174 261 N HN 0.453 nan 8.380 nan 0.000 0.506 262 L N 0.186 121.402 121.223 -0.012 0.000 3.717 262 L HA -0.284 3.957 4.340 -0.165 0.000 0.411 262 L C -0.168 176.691 176.870 -0.018 0.000 1.233 262 L CA 0.598 55.428 54.840 -0.016 0.000 0.917 262 L CB -1.654 40.395 42.059 -0.016 0.000 1.902 262 L HN 0.458 nan 8.230 nan 0.000 0.894 263 K N 0.148 120.538 120.400 -0.016 0.000 2.336 263 K HA 0.351 4.572 4.320 -0.165 0.000 0.262 263 K C 0.431 177.011 176.600 -0.033 0.000 0.992 263 K CA -0.552 55.723 56.287 -0.021 0.000 0.927 263 K CB 0.560 33.051 32.500 -0.015 0.000 0.956 263 K HN 0.111 nan 8.250 nan 0.000 0.495 264 R N 1.001 121.474 120.500 -0.045 0.000 2.401 264 R HA 0.126 4.367 4.340 -0.165 0.000 0.299 264 R C -1.010 175.252 176.300 -0.064 0.000 1.064 264 R CA -0.198 55.865 56.100 -0.061 0.000 1.000 264 R CB 0.616 30.866 30.300 -0.082 0.000 0.973 264 R HN 0.432 nan 8.270 nan 0.000 0.438 265 V N 3.592 123.472 119.914 -0.057 0.000 2.444 265 V HA 0.324 4.346 4.120 -0.165 0.000 0.294 265 V C -0.089 175.977 176.094 -0.046 0.000 1.022 265 V CA -0.816 61.459 62.300 -0.041 0.000 0.850 265 V CB 1.744 33.553 31.823 -0.023 0.000 0.992 265 V HN 0.926 nan 8.190 nan 0.000 0.426 266 T N 3.589 118.115 114.554 -0.046 0.000 2.856 266 T HA 0.864 5.115 4.350 -0.165 0.000 0.283 266 T C -0.879 173.824 174.700 0.005 0.000 1.008 266 T CA -0.675 61.397 62.100 -0.047 0.000 0.997 266 T CB 1.600 70.408 68.868 -0.099 0.000 0.992 266 T HN 0.361 nan 8.240 nan 0.000 0.454 267 L N 2.155 123.381 121.223 0.005 0.000 2.381 267 L HA 0.606 4.847 4.340 -0.165 0.000 0.268 267 L C -0.381 176.467 176.870 -0.037 0.000 0.997 267 L CA -0.956 53.907 54.840 0.039 0.000 0.818 267 L CB 2.238 44.359 42.059 0.105 0.000 1.310 267 L HN 0.694 nan 8.230 nan 0.000 0.416 268 E N 4.999 125.139 120.200 -0.100 0.000 2.331 268 E HA 0.458 4.709 4.350 -0.165 0.000 0.243 268 E C -0.895 175.608 176.600 -0.160 0.000 0.925 268 E CA -0.261 56.056 56.400 -0.138 0.000 0.760 268 E CB 2.112 31.725 29.700 -0.146 0.000 1.254 268 E HN 0.446 nan 8.360 nan 0.000 0.419 269 L N 0.058 121.236 121.223 -0.075 0.000 2.805 269 L HA 0.646 4.887 4.340 -0.165 0.000 0.242 269 L C 1.278 178.140 176.870 -0.014 0.000 1.180 269 L CA -1.100 53.719 54.840 -0.034 0.000 1.001 269 L CB 0.169 42.278 42.059 0.083 0.000 1.864 269 L HN 0.393 nan 8.230 nan 0.000 0.551 270 G N -1.703 107.105 108.800 0.014 0.000 2.553 270 G HA2 0.539 4.400 3.960 -0.165 0.000 0.278 270 G HA3 0.539 4.400 3.960 -0.165 0.000 0.278 270 G C -0.430 174.257 174.900 -0.354 0.000 1.349 270 G CA 0.223 45.240 45.100 -0.137 0.000 1.037 270 G HN 0.845 nan 8.290 nan 0.000 0.508 271 G N -1.875 106.476 108.800 -0.750 0.000 2.682 271 G HA2 0.509 4.370 3.960 -0.165 0.000 0.303 271 G HA3 0.509 4.370 3.960 -0.165 0.000 0.303 271 G C -1.253 173.182 174.900 -0.775 0.000 1.341 271 G CA -0.526 44.038 45.100 -0.893 0.000 0.784 271 G HN 0.628 nan 8.290 nan 0.000 0.497 272 K N 0.464 120.698 120.400 -0.276 0.000 3.394 272 K HA 0.405 4.626 4.320 -0.165 0.000 0.166 272 K C -0.190 176.456 176.600 0.076 0.000 1.063 272 K CA -0.284 55.971 56.287 -0.054 0.000 0.764 272 K CB 0.175 32.710 32.500 0.059 0.000 0.870 272 K HN 0.426 nan 8.250 nan 0.000 0.556 273 S N 3.658 119.419 115.700 0.103 0.000 2.575 273 S HA 0.087 4.459 4.470 -0.165 0.000 0.295 273 S C -2.299 172.433 174.600 0.220 0.000 1.267 273 S CA -0.398 57.921 58.200 0.199 0.000 1.074 273 S CB 0.166 63.560 63.200 0.323 0.000 0.829 273 S HN 0.373 nan 8.310 nan 0.000 0.497 274 P HA 0.207 nan 4.420 nan 0.000 0.293 274 P C -1.021 176.487 177.300 0.346 0.000 1.300 274 P CA -0.585 62.718 63.100 0.339 0.000 0.792 274 P CB 0.430 32.329 31.700 0.332 0.000 0.925 275 N N 3.733 122.622 118.700 0.315 0.000 2.546 275 N HA 0.339 4.980 4.740 -0.165 0.000 0.238 275 N C -0.733 174.946 175.510 0.282 0.000 0.984 275 N CA -0.636 52.600 53.050 0.310 0.000 0.935 275 N CB 0.258 38.819 38.487 0.123 0.000 1.122 275 N HN 0.313 nan 8.380 nan 0.000 0.510 276 I N 4.878 125.634 120.570 0.310 0.000 2.307 276 I HA 0.282 4.353 4.170 -0.165 0.000 0.289 276 I C -0.182 176.117 176.117 0.303 0.000 1.021 276 I CA -0.664 60.792 61.300 0.261 0.000 1.224 276 I CB 1.108 39.154 38.000 0.078 0.000 1.376 276 I HN 0.339 nan 8.210 nan 0.000 0.470 277 I N 6.822 127.539 120.570 0.245 0.000 2.306 277 I HA 0.313 4.384 4.170 -0.165 0.000 0.288 277 I C 0.165 176.423 176.117 0.235 0.000 1.036 277 I CA -0.425 60.969 61.300 0.156 0.000 1.221 277 I CB 0.573 38.441 38.000 -0.220 0.000 1.385 277 I HN 0.484 nan 8.210 nan 0.000 0.472 278 M N 3.802 123.562 119.600 0.266 0.000 2.241 278 M HA 0.146 4.527 4.480 -0.165 0.000 0.335 278 M C 1.718 178.087 176.300 0.116 0.000 1.122 278 M CA -0.024 55.408 55.300 0.219 0.000 1.164 278 M CB 0.849 33.578 32.600 0.214 0.000 1.459 278 M HN 0.676 nan 8.290 nan 0.000 0.461 279 S N 0.797 116.527 115.700 0.050 0.000 2.402 279 S HA -0.187 4.184 4.470 -0.165 0.000 0.233 279 S C 0.781 175.420 174.600 0.064 0.000 1.030 279 S CA 1.617 59.834 58.200 0.028 0.000 1.003 279 S CB -0.629 62.568 63.200 -0.005 0.000 0.813 279 S HN 0.771 nan 8.310 nan 0.000 0.477 280 D N 1.808 122.257 120.400 0.082 0.000 2.370 280 D HA 0.465 5.006 4.640 -0.165 0.000 0.230 280 D C 0.381 176.756 176.300 0.125 0.000 1.143 280 D CA 0.038 54.091 54.000 0.088 0.000 0.834 280 D CB -0.327 40.518 40.800 0.074 0.000 0.944 280 D HN 0.548 nan 8.370 nan 0.000 0.504 281 A N 0.262 123.176 122.820 0.155 0.000 2.304 281 A HA 0.318 4.540 4.320 -0.165 0.000 0.271 281 A C 0.030 177.744 177.584 0.217 0.000 1.091 281 A CA -0.605 51.565 52.037 0.222 0.000 0.812 281 A CB 0.421 19.588 19.000 0.278 0.000 1.056 281 A HN 0.131 nan 8.150 nan 0.000 0.489 282 D N 1.792 122.358 120.400 0.276 0.000 2.346 282 D HA 0.117 4.658 4.640 -0.165 0.000 0.260 282 D C 0.982 177.453 176.300 0.284 0.000 1.252 282 D CA -0.198 53.961 54.000 0.266 0.000 0.895 282 D CB 0.410 41.391 40.800 0.302 0.000 1.097 282 D HN 0.396 nan 8.370 nan 0.000 0.489 283 M N 3.811 123.536 119.600 0.208 0.000 2.084 283 M HA -0.181 4.200 4.480 -0.165 0.000 0.259 283 M C 1.070 177.476 176.300 0.177 0.000 1.072 283 M CA 1.789 57.204 55.300 0.193 0.000 1.107 283 M CB -0.536 32.146 32.600 0.136 0.000 1.299 283 M HN 0.366 nan 8.290 nan 0.000 0.413 284 D N -0.843 119.652 120.400 0.158 0.000 2.116 284 D HA -0.263 4.278 4.640 -0.165 0.000 0.193 284 D C 1.871 178.295 176.300 0.207 0.000 0.998 284 D CA 1.657 55.739 54.000 0.136 0.000 0.836 284 D CB -0.791 40.089 40.800 0.133 0.000 0.951 284 D HN 0.684 nan 8.370 nan 0.000 0.449 285 W N 1.481 122.834 121.300 0.088 0.000 2.379 285 W HA -0.131 4.430 4.660 -0.165 0.000 0.307 285 W C 2.123 178.727 176.519 0.141 0.000 1.200 285 W CA 1.422 58.844 57.345 0.128 0.000 1.297 285 W CB -0.046 29.518 29.460 0.174 0.000 1.140 285 W HN -0.017 nan 8.180 nan 0.000 0.507 286 A N 0.337 123.202 122.820 0.076 0.000 1.930 286 A HA -0.144 4.077 4.320 -0.165 0.000 0.217 286 A C 2.013 179.512 177.584 -0.140 0.000 1.175 286 A CA 1.840 53.698 52.037 -0.299 0.000 0.627 286 A CB -1.087 17.861 19.000 -0.086 0.000 0.815 286 A HN 0.158 nan 8.150 nan 0.000 0.443 287 V N -0.101 119.822 119.914 0.015 0.000 2.343 287 V HA -0.206 3.815 4.120 -0.165 0.000 0.247 287 V C 2.637 178.620 176.094 -0.184 0.000 1.051 287 V CA 2.421 64.597 62.300 -0.207 0.000 1.036 287 V CB -0.490 31.152 31.823 -0.300 0.000 0.654 287 V HN 0.654 nan 8.190 nan 0.000 0.451 288 E N -0.516 119.596 120.200 -0.147 0.000 2.158 288 E HA -0.127 4.124 4.350 -0.165 0.000 0.191 288 E C 2.251 178.768 176.600 -0.138 0.000 0.982 288 E CA 0.885 57.221 56.400 -0.106 0.000 0.823 288 E CB -0.149 29.518 29.700 -0.055 0.000 0.766 288 E HN 0.455 nan 8.360 nan 0.000 0.468 289 Q N -0.472 119.103 119.800 -0.374 0.000 2.187 289 Q HA 0.089 4.330 4.340 -0.165 0.000 0.199 289 Q C 1.981 177.871 176.000 -0.182 0.000 0.957 289 Q CA 1.140 56.751 55.803 -0.321 0.000 0.857 289 Q CB -0.164 28.265 28.738 -0.514 0.000 0.929 289 Q HN 0.332 nan 8.270 nan 0.000 0.453 290 A N 0.002 122.675 122.820 -0.246 0.000 1.898 290 A HA -0.222 3.999 4.320 -0.165 0.000 0.216 290 A C 1.920 179.477 177.584 -0.044 0.000 1.181 290 A CA 1.844 53.793 52.037 -0.147 0.000 0.620 290 A CB -0.729 18.348 19.000 0.128 0.000 0.819 290 A HN 0.414 nan 8.150 nan 0.000 0.442 291 H N -1.395 117.655 119.070 -0.034 0.000 2.321 291 H HA -0.144 4.313 4.556 -0.165 0.000 0.300 291 H C 1.715 177.164 175.328 0.201 0.000 1.087 291 H CA 2.190 58.310 56.048 0.121 0.000 1.319 291 H CB -0.433 29.359 29.762 0.050 0.000 1.379 291 H HN 0.501 nan 8.280 nan 0.000 0.501 292 F N 0.643 120.604 119.950 0.018 0.000 2.095 292 F HA -0.200 4.227 4.527 -0.166 0.000 0.298 292 F C 2.534 178.285 175.800 -0.081 0.000 1.104 292 F CA 1.514 59.502 58.000 -0.019 0.000 1.232 292 F CB -0.619 38.344 39.000 -0.063 0.000 0.987 292 F HN 0.277 nan 8.300 nan 0.000 0.475 293 A N 0.436 123.000 122.820 -0.426 0.000 1.958 293 A HA -0.244 3.977 4.320 -0.165 0.000 0.221 293 A C 2.160 179.372 177.584 -0.619 0.000 1.178 293 A CA 2.243 53.802 52.037 -0.798 0.000 0.642 293 A CB -1.076 17.273 19.000 -1.085 0.000 0.816 293 A HN 0.637 nan 8.150 nan 0.000 0.453 294 L N -3.405 117.531 121.223 -0.477 0.000 2.362 294 L HA 0.304 4.545 4.340 -0.165 0.000 0.204 294 L C 1.935 178.483 176.870 -0.537 0.000 1.060 294 L CA 0.691 55.217 54.840 -0.524 0.000 0.827 294 L CB 0.086 41.753 42.059 -0.653 0.000 1.027 294 L HN 0.293 nan 8.230 nan 0.000 0.474 295 F N -0.834 118.927 119.950 -0.315 0.000 2.743 295 F HA 0.051 4.478 4.527 -0.166 0.000 0.297 295 F C 1.017 176.733 175.800 -0.139 0.000 1.131 295 F CA -0.103 57.740 58.000 -0.263 0.000 1.426 295 F CB -0.092 38.663 39.000 -0.408 0.000 1.116 295 F HN -0.058 nan 8.300 nan 0.000 0.583 296 F N 1.933 121.787 119.950 -0.160 0.000 2.629 296 F HA -0.053 4.375 4.527 -0.164 0.000 0.369 296 F C 1.209 176.952 175.800 -0.095 0.000 1.125 296 F CA -0.139 57.793 58.000 -0.112 0.000 1.330 296 F CB 0.208 38.965 39.000 -0.404 0.000 1.071 296 F HN 0.088 nan 8.300 nan 0.000 0.595 297 N N 3.410 121.598 118.700 -0.854 0.000 2.738 297 N HA -0.300 4.341 4.740 -0.165 0.000 0.249 297 N C -0.043 175.182 175.510 -0.475 0.000 1.047 297 N CA 1.406 53.925 53.050 -0.885 0.000 0.707 297 N CB -1.059 36.638 38.487 -1.317 0.000 0.937 297 N HN 0.782 nan 8.380 nan 0.000 0.545 298 Q N -2.080 117.575 119.800 -0.240 0.000 2.461 298 Q HA -0.189 4.052 4.340 -0.165 0.000 0.264 298 Q C 1.209 177.104 176.000 -0.175 0.000 1.085 298 Q CA 2.228 57.952 55.803 -0.131 0.000 1.006 298 Q CB -1.772 26.889 28.738 -0.130 0.000 1.437 298 Q HN 1.150 nan 8.270 nan 0.000 0.514 299 G N -1.136 107.508 108.800 -0.260 0.000 2.184 299 G HA2 -0.388 3.473 3.960 -0.165 0.000 0.264 299 G HA3 -0.388 3.473 3.960 -0.165 0.000 0.264 299 G C 0.083 174.633 174.900 -0.584 0.000 0.975 299 G CA 0.439 45.326 45.100 -0.355 0.000 0.642 299 G HN 0.477 nan 8.290 nan 0.000 0.536 300 Q N 0.040 119.416 119.800 -0.706 0.000 3.207 300 Q HA 0.501 4.742 4.340 -0.165 0.000 0.335 300 Q C -0.102 175.114 176.000 -1.307 0.000 1.374 300 Q CA -0.209 54.745 55.803 -1.414 0.000 1.023 300 Q CB 0.427 28.855 28.738 -0.517 0.000 1.576 300 Q HN 0.379 nan 8.270 nan 0.000 0.515 301 C N 0.005 118.724 119.300 -0.968 0.000 2.379 301 C HA 0.203 4.564 4.460 -0.165 0.000 0.323 301 C C 2.035 177.097 174.990 0.120 0.000 1.262 301 C CA -1.070 57.849 59.018 -0.164 0.000 1.581 301 C CB 0.396 28.165 27.740 0.047 0.000 2.221 301 C HN 0.934 nan 8.230 nan 0.000 0.497 302 C N 0.373 119.911 119.300 0.398 0.000 2.392 302 C HA -0.169 4.192 4.460 -0.165 0.000 0.276 302 C C 1.757 176.943 174.990 0.326 0.000 1.212 302 C CA 1.397 60.657 59.018 0.402 0.000 1.791 302 C CB -2.318 25.639 27.740 0.361 0.000 2.063 302 C HN 0.949 nan 8.230 nan 0.000 0.481 303 C N 0.456 119.987 119.300 0.384 0.000 2.742 303 C HA 0.769 5.130 4.460 -0.165 0.000 0.283 303 C C 1.147 176.381 174.990 0.406 0.000 1.451 303 C CA -0.886 58.392 59.018 0.433 0.000 1.785 303 C CB -2.251 25.881 27.740 0.654 0.000 2.664 303 C HN 0.726 nan 8.230 nan 0.000 0.544 304 A N 1.103 124.039 122.820 0.195 0.000 2.565 304 A HA 0.432 4.653 4.320 -0.165 0.000 0.237 304 A C 1.209 178.798 177.584 0.008 0.000 1.053 304 A CA 0.909 52.958 52.037 0.021 0.000 0.755 304 A CB -0.084 18.829 19.000 -0.144 0.000 0.980 304 A HN 1.244 nan 8.150 nan 0.000 0.506 305 G N 1.712 110.385 108.800 -0.213 0.000 3.197 305 G HA2 0.300 4.161 3.960 -0.165 0.000 0.257 305 G HA3 0.300 4.161 3.960 -0.165 0.000 0.257 305 G C 0.943 175.743 174.900 -0.167 0.000 0.835 305 G CA 0.374 45.350 45.100 -0.207 0.000 2.001 305 G HN 1.104 nan 8.290 nan 0.000 0.625 306 S N 0.015 115.651 115.700 -0.107 0.000 2.603 306 S HA 0.091 4.462 4.470 -0.165 0.000 0.229 306 S C 1.053 175.587 174.600 -0.109 0.000 0.972 306 S CA 0.098 58.217 58.200 -0.134 0.000 0.935 306 S CB 0.386 63.517 63.200 -0.115 0.000 0.769 306 S HN 0.417 nan 8.310 nan 0.000 0.536 307 R N 1.669 122.124 120.500 -0.074 0.000 2.407 307 R HA 0.297 4.539 4.340 -0.165 0.000 0.298 307 R C -1.204 174.995 176.300 -0.169 0.000 1.166 307 R CA -0.084 55.922 56.100 -0.156 0.000 1.006 307 R CB 1.335 31.585 30.300 -0.083 0.000 1.145 307 R HN 0.102 nan 8.270 nan 0.000 0.538 308 T N 4.544 118.978 114.554 -0.200 0.000 2.875 308 T HA 0.269 4.520 4.350 -0.165 0.000 0.307 308 T C -0.280 174.342 174.700 -0.130 0.000 1.013 308 T CA -0.084 61.958 62.100 -0.097 0.000 0.970 308 T CB -0.183 68.684 68.868 -0.003 0.000 0.986 308 T HN 0.183 nan 8.240 nan 0.000 0.536 309 F N 2.557 122.549 119.950 0.070 0.000 2.424 309 F HA 0.467 4.895 4.527 -0.165 0.000 0.356 309 F C 0.356 176.328 175.800 0.287 0.000 1.110 309 F CA -0.852 57.268 58.000 0.200 0.000 1.161 309 F CB 0.820 39.849 39.000 0.048 0.000 1.115 309 F HN 0.164 nan 8.300 nan 0.000 0.507 310 V N 3.499 123.676 119.914 0.438 0.000 2.540 310 V HA 0.262 4.284 4.120 -0.165 0.000 0.302 310 V C -0.098 175.950 176.094 -0.077 0.000 1.035 310 V CA -1.161 61.219 62.300 0.134 0.000 0.873 310 V CB 1.595 33.382 31.823 -0.061 0.000 0.992 310 V HN 0.573 nan 8.190 nan 0.000 0.428 311 Q N 2.915 122.499 119.800 -0.360 0.000 2.286 311 Q HA -0.012 4.229 4.340 -0.165 0.000 0.290 311 Q C 1.432 177.285 176.000 -0.246 0.000 1.049 311 Q CA 0.449 55.868 55.803 -0.641 0.000 0.923 311 Q CB 1.049 29.541 28.738 -0.411 0.000 1.183 311 Q HN 1.033 nan 8.270 nan 0.000 0.383 312 E N 2.895 122.937 120.200 -0.264 0.000 2.114 312 E HA -0.280 3.971 4.350 -0.165 0.000 0.199 312 E C 0.405 176.998 176.600 -0.013 0.000 1.008 312 E CA 1.822 58.159 56.400 -0.104 0.000 0.810 312 E CB -0.012 29.608 29.700 -0.133 0.000 0.739 312 E HN 0.550 nan 8.360 nan 0.000 0.456 313 D N 0.795 121.168 120.400 -0.045 0.000 2.265 313 D HA -0.123 4.418 4.640 -0.165 0.000 0.208 313 D C 1.927 178.248 176.300 0.036 0.000 0.977 313 D CA 1.547 55.546 54.000 -0.003 0.000 0.871 313 D CB -0.045 40.745 40.800 -0.017 0.000 0.925 313 D HN 0.660 nan 8.370 nan 0.000 0.485 314 I N -4.132 116.467 120.570 0.049 0.000 4.240 314 I HA 0.175 4.246 4.170 -0.165 0.000 0.331 314 I C 1.810 178.008 176.117 0.136 0.000 1.381 314 I CA -0.570 60.779 61.300 0.083 0.000 1.136 314 I CB -0.172 37.870 38.000 0.070 0.000 1.137 314 I HN -0.224 nan 8.210 nan 0.000 0.411 315 Y N 2.930 123.241 120.300 0.018 0.000 2.040 315 Y HA -0.362 4.089 4.550 -0.165 0.000 0.275 315 Y C 2.164 178.129 175.900 0.108 0.000 1.171 315 Y CA 2.440 60.573 58.100 0.055 0.000 1.123 315 Y CB -0.117 38.353 38.460 0.018 0.000 0.963 315 Y HN 0.191 nan 8.280 nan 0.000 0.493 316 D N -0.017 120.468 120.400 0.142 0.000 2.104 316 D HA -0.234 4.307 4.640 -0.165 0.000 0.194 316 D C 2.105 178.396 176.300 -0.015 0.000 0.994 316 D CA 1.805 55.830 54.000 0.042 0.000 0.830 316 D CB -0.474 40.390 40.800 0.107 0.000 0.959 316 D HN 0.643 nan 8.370 nan 0.000 0.452 317 E N -0.545 119.674 120.200 0.033 0.000 2.051 317 E HA -0.189 4.062 4.350 -0.165 0.000 0.192 317 E C 2.132 178.734 176.600 0.004 0.000 0.991 317 E CA 0.580 56.992 56.400 0.020 0.000 0.799 317 E CB -0.248 29.481 29.700 0.048 0.000 0.748 317 E HN 0.199 nan 8.360 nan 0.000 0.449 318 F N 0.979 120.867 119.950 -0.103 0.000 2.069 318 F HA -0.248 4.180 4.527 -0.165 0.000 0.298 318 F C 2.146 177.849 175.800 -0.161 0.000 1.113 318 F CA 1.639 59.568 58.000 -0.118 0.000 1.214 318 F CB -0.444 38.491 39.000 -0.109 0.000 0.978 318 F HN -0.106 nan 8.300 nan 0.000 0.474 319 V N 0.419 120.274 119.914 -0.099 0.000 2.252 319 V HA -0.368 3.653 4.120 -0.165 0.000 0.249 319 V C 2.350 178.331 176.094 -0.189 0.000 1.056 319 V CA 2.381 64.564 62.300 -0.195 0.000 1.022 319 V CB -0.863 30.769 31.823 -0.318 0.000 0.641 319 V HN 0.390 nan 8.190 nan 0.000 0.445 320 E N -0.214 119.897 120.200 -0.149 0.000 2.065 320 E HA -0.295 3.957 4.350 -0.165 0.000 0.201 320 E C 2.484 178.990 176.600 -0.156 0.000 1.016 320 E CA 1.974 58.303 56.400 -0.119 0.000 0.818 320 E CB -0.119 29.534 29.700 -0.079 0.000 0.749 320 E HN 0.555 nan 8.360 nan 0.000 0.453 321 R N -0.247 120.129 120.500 -0.207 0.000 2.092 321 R HA -0.024 4.217 4.340 -0.165 0.000 0.231 321 R C 2.567 178.680 176.300 -0.313 0.000 1.119 321 R CA 1.224 57.178 56.100 -0.243 0.000 0.970 321 R CB -0.101 30.046 30.300 -0.256 0.000 0.864 321 R HN 0.013 nan 8.270 nan 0.000 0.440 322 S N 0.443 115.902 115.700 -0.402 0.000 2.368 322 S HA -0.082 4.289 4.470 -0.165 0.000 0.224 322 S C 2.095 176.589 174.600 -0.177 0.000 1.029 322 S CA 1.034 59.032 58.200 -0.338 0.000 0.988 322 S CB -0.087 62.887 63.200 -0.376 0.000 0.838 322 S HN 0.058 nan 8.310 nan 0.000 0.462 323 V N 1.916 121.739 119.914 -0.151 0.000 2.358 323 V HA -0.158 3.863 4.120 -0.165 0.000 0.246 323 V C 2.621 178.638 176.094 -0.128 0.000 1.047 323 V CA 1.602 63.840 62.300 -0.104 0.000 1.035 323 V CB -1.102 30.670 31.823 -0.084 0.000 0.658 323 V HN 0.527 nan 8.190 nan 0.000 0.452 324 A N 0.234 122.964 122.820 -0.149 0.000 1.877 324 A HA -0.262 3.959 4.320 -0.165 0.000 0.216 324 A C 2.297 179.761 177.584 -0.201 0.000 1.186 324 A CA 2.182 54.129 52.037 -0.150 0.000 0.620 324 A CB -0.542 18.375 19.000 -0.138 0.000 0.822 324 A HN 0.437 nan 8.150 nan 0.000 0.443 325 R N 0.243 120.576 120.500 -0.280 0.000 2.073 325 R HA -0.019 4.222 4.340 -0.165 0.000 0.234 325 R C 2.173 178.167 176.300 -0.509 0.000 1.134 325 R CA 2.025 57.854 56.100 -0.451 0.000 0.952 325 R CB -1.113 28.817 30.300 -0.616 0.000 0.850 325 R HN 0.400 nan 8.270 nan 0.000 0.433 326 A N 0.529 123.158 122.820 -0.319 0.000 1.902 326 A HA -0.133 4.088 4.320 -0.165 0.000 0.217 326 A C 2.038 179.508 177.584 -0.190 0.000 1.181 326 A CA 1.681 53.615 52.037 -0.172 0.000 0.623 326 A CB -0.403 18.567 19.000 -0.049 0.000 0.818 326 A HN 0.379 nan 8.150 nan 0.000 0.443 327 K N 0.286 120.594 120.400 -0.153 0.000 2.283 327 K HA -0.090 4.131 4.320 -0.165 0.000 0.202 327 K C 2.077 178.608 176.600 -0.115 0.000 1.048 327 K CA 1.380 57.597 56.287 -0.117 0.000 0.948 327 K CB -0.094 32.348 32.500 -0.097 0.000 0.742 327 K HN 0.663 nan 8.250 nan 0.000 0.458 328 S N 0.312 115.926 115.700 -0.144 0.000 2.528 328 S HA 0.001 4.372 4.470 -0.165 0.000 0.219 328 S C 0.798 175.334 174.600 -0.106 0.000 0.985 328 S CA -0.337 57.791 58.200 -0.120 0.000 0.914 328 S CB -0.001 63.119 63.200 -0.133 0.000 0.776 328 S HN 0.125 nan 8.310 nan 0.000 0.526 329 R N 1.856 122.282 120.500 -0.124 0.000 2.458 329 R HA 0.208 4.450 4.340 -0.165 0.000 0.303 329 R C -0.979 175.290 176.300 -0.052 0.000 1.013 329 R CA -0.083 55.968 56.100 -0.081 0.000 1.026 329 R CB 0.232 30.453 30.300 -0.132 0.000 0.948 329 R HN 0.184 nan 8.270 nan 0.000 0.417 330 V N 6.339 126.241 119.914 -0.020 0.000 2.455 330 V HA 0.114 4.135 4.120 -0.165 0.000 0.273 330 V C 0.078 176.186 176.094 0.023 0.000 1.045 330 V CA -0.271 62.026 62.300 -0.006 0.000 0.976 330 V CB 1.247 33.072 31.823 0.003 0.000 0.993 330 V HN 0.465 nan 8.190 nan 0.000 0.475 331 V N 4.968 124.895 119.914 0.022 0.000 2.459 331 V HA 1.004 5.025 4.120 -0.165 0.000 0.295 331 V C 0.647 176.741 176.094 0.000 0.000 1.029 331 V CA 0.602 62.951 62.300 0.081 0.000 0.874 331 V CB 0.900 32.792 31.823 0.115 0.000 0.985 331 V HN 1.166 nan 8.190 nan 0.000 0.438 332 G N 3.701 112.546 108.800 0.075 0.000 2.404 332 G HA2 0.039 3.900 3.960 -0.165 0.000 0.253 332 G HA3 0.039 3.900 3.960 -0.165 0.000 0.253 332 G C -0.863 174.092 174.900 0.091 0.000 1.253 332 G CA -0.795 44.213 45.100 -0.154 0.000 0.917 332 G HN 0.582 nan 8.290 nan 0.000 0.480 333 N N 2.306 121.015 118.700 0.015 0.000 2.374 333 N HA 0.133 4.774 4.740 -0.165 0.000 0.269 333 N C -0.787 174.779 175.510 0.093 0.000 1.310 333 N CA -0.804 52.301 53.050 0.092 0.000 0.877 333 N CB 1.504 40.035 38.487 0.074 0.000 1.096 333 N HN 0.128 nan 8.380 nan 0.000 0.484 334 P HA -0.118 nan 4.420 nan 0.000 0.220 334 P C 0.982 178.239 177.300 -0.072 0.000 1.148 334 P CA 1.253 64.309 63.100 -0.072 0.000 0.803 334 P CB -0.031 31.520 31.700 -0.248 0.000 0.782 335 F N -0.320 119.673 119.950 0.073 0.000 2.780 335 F HA 0.054 4.477 4.527 -0.175 0.000 0.299 335 F C 1.273 177.091 175.800 0.030 0.000 1.146 335 F CA -0.115 57.905 58.000 0.035 0.000 1.428 335 F CB 0.025 38.999 39.000 -0.043 0.000 1.115 335 F HN -0.114 nan 8.300 nan 0.000 0.583 336 D N 0.268 120.779 120.400 0.185 0.000 2.295 336 D HA 0.013 4.554 4.640 -0.165 0.000 0.248 336 D C 1.170 177.538 176.300 0.113 0.000 1.154 336 D CA 0.194 54.265 54.000 0.119 0.000 0.857 336 D CB 1.510 42.353 40.800 0.072 0.000 1.117 336 D HN 0.135 nan 8.370 nan 0.000 0.468 337 S N 4.187 119.951 115.700 0.107 0.000 2.407 337 S HA -0.229 4.142 4.470 -0.165 0.000 0.235 337 S C 1.498 176.144 174.600 0.077 0.000 1.036 337 S CA 0.932 59.194 58.200 0.103 0.000 1.013 337 S CB -0.087 63.162 63.200 0.081 0.000 0.820 337 S HN 0.549 nan 8.310 nan 0.000 0.476 338 K N 1.028 121.462 120.400 0.057 0.000 2.365 338 K HA 0.067 4.288 4.320 -0.165 0.000 0.199 338 K C 0.165 176.791 176.600 0.044 0.000 1.045 338 K CA 0.603 56.914 56.287 0.040 0.000 0.962 338 K CB -0.311 32.202 32.500 0.022 0.000 0.759 338 K HN 0.334 nan 8.250 nan 0.000 0.469 339 T N 1.761 116.350 114.554 0.059 0.000 2.799 339 T HA 0.044 4.295 4.350 -0.165 0.000 0.296 339 T C 0.841 175.586 174.700 0.075 0.000 0.947 339 T CA 0.200 62.338 62.100 0.064 0.000 1.141 339 T CB 1.117 70.032 68.868 0.077 0.000 0.891 339 T HN 0.167 nan 8.240 nan 0.000 0.533 340 E N 1.821 122.063 120.200 0.070 0.000 2.276 340 E HA 0.040 4.291 4.350 -0.165 0.000 0.193 340 E C 0.784 177.440 176.600 0.094 0.000 0.983 340 E CA 0.256 56.707 56.400 0.085 0.000 0.861 340 E CB 0.542 30.284 29.700 0.071 0.000 0.817 340 E HN 0.555 nan 8.360 nan 0.000 0.485 341 Q N 0.133 119.987 119.800 0.090 0.000 2.263 341 Q HA 0.392 4.633 4.340 -0.165 0.000 0.266 341 Q C -0.607 175.476 176.000 0.138 0.000 1.002 341 Q CA -0.578 55.281 55.803 0.092 0.000 0.790 341 Q CB 1.719 30.511 28.738 0.089 0.000 1.272 341 Q HN 0.127 nan 8.270 nan 0.000 0.435 342 G N 3.187 112.022 108.800 0.057 0.000 2.509 342 G HA2 0.578 4.439 3.960 -0.165 0.000 0.269 342 G HA3 0.578 4.439 3.960 -0.165 0.000 0.269 342 G C -2.507 172.223 174.900 -0.283 0.000 1.416 342 G CA -0.938 44.169 45.100 0.011 0.000 1.052 342 G HN 0.558 nan 8.290 nan 0.000 0.542 343 P HA 0.212 nan 4.420 nan 0.000 0.278 343 P C -0.864 176.233 177.300 -0.339 0.000 1.258 343 P CA -0.460 62.090 63.100 -0.917 0.000 0.811 343 P CB 0.947 32.004 31.700 -1.071 0.000 1.063 344 Q N 0.243 119.956 119.800 -0.145 0.000 2.394 344 Q HA 0.051 4.292 4.340 -0.165 0.000 0.248 344 Q C 1.387 177.334 176.000 -0.088 0.000 0.992 344 Q CA -0.288 55.490 55.803 -0.042 0.000 0.888 344 Q CB 0.436 29.227 28.738 0.088 0.000 1.257 344 Q HN 0.226 nan 8.270 nan 0.000 0.462 345 V N 1.124 120.887 119.914 -0.252 0.000 2.380 345 V HA -0.249 3.772 4.120 -0.165 0.000 0.251 345 V C 0.200 176.091 176.094 -0.338 0.000 1.063 345 V CA 2.769 64.807 62.300 -0.437 0.000 1.055 345 V CB -0.132 30.980 31.823 -1.185 0.000 0.657 345 V HN 1.012 nan 8.190 nan 0.000 0.455 346 D N -3.721 116.436 120.400 -0.405 0.000 2.665 346 D HA 0.136 4.678 4.640 -0.165 0.000 0.287 346 D C 0.543 176.300 176.300 -0.905 0.000 1.266 346 D CA -0.089 53.576 54.000 -0.558 0.000 0.830 346 D CB 0.610 41.156 40.800 -0.424 0.000 1.356 346 D HN -0.017 nan 8.370 nan 0.000 0.437 347 E N -0.555 118.960 120.200 -1.143 0.000 2.077 347 E HA -0.159 4.092 4.350 -0.165 0.000 0.193 347 E C 1.152 177.593 176.600 -0.265 0.000 0.989 347 E CA 1.770 57.670 56.400 -0.834 0.000 0.800 347 E CB -0.047 29.337 29.700 -0.527 0.000 0.746 347 E HN 0.542 nan 8.360 nan 0.000 0.452 348 T N 1.245 115.660 114.554 -0.233 0.000 2.684 348 T HA -0.181 4.070 4.350 -0.165 0.000 0.267 348 T C 1.822 176.476 174.700 -0.076 0.000 1.036 348 T CA 1.224 63.251 62.100 -0.122 0.000 1.148 348 T CB -0.186 68.613 68.868 -0.114 0.000 0.863 348 T HN 0.132 nan 8.240 nan 0.000 0.436 349 Q N 0.035 119.776 119.800 -0.099 0.000 2.084 349 Q HA -0.008 4.233 4.340 -0.165 0.000 0.202 349 Q C 2.053 178.067 176.000 0.024 0.000 0.978 349 Q CA 1.099 56.897 55.803 -0.009 0.000 0.844 349 Q CB -0.737 27.973 28.738 -0.048 0.000 0.898 349 Q HN 0.565 nan 8.270 nan 0.000 0.426 350 F N 2.260 122.096 119.950 -0.191 0.000 2.043 350 F HA -0.269 4.161 4.527 -0.162 0.000 0.297 350 F C 1.928 177.693 175.800 -0.058 0.000 1.121 350 F CA 1.784 59.704 58.000 -0.133 0.000 1.199 350 F CB -0.039 38.810 39.000 -0.251 0.000 0.968 350 F HN 0.004 nan 8.300 nan 0.000 0.478 351 K N 0.067 120.423 120.400 -0.075 0.000 2.155 351 K HA -0.160 4.061 4.320 -0.165 0.000 0.203 351 K C 2.129 178.648 176.600 -0.135 0.000 1.052 351 K CA 1.149 57.348 56.287 -0.146 0.000 0.948 351 K CB -0.353 32.129 32.500 -0.030 0.000 0.728 351 K HN 0.302 nan 8.250 nan 0.000 0.448 352 K N 1.472 121.824 120.400 -0.079 0.000 2.032 352 K HA -0.094 4.127 4.320 -0.165 0.000 0.209 352 K C 2.113 178.717 176.600 0.005 0.000 1.048 352 K CA 1.126 57.373 56.287 -0.068 0.000 0.927 352 K CB -0.075 32.439 32.500 0.024 0.000 0.712 352 K HN 0.019 nan 8.250 nan 0.000 0.441 353 I N 0.911 121.528 120.570 0.077 0.000 2.315 353 I HA -0.278 3.793 4.170 -0.165 0.000 0.248 353 I C 2.023 178.180 176.117 0.066 0.000 1.117 353 I CA 0.934 62.331 61.300 0.161 0.000 1.404 353 I CB -0.102 37.946 38.000 0.079 0.000 1.071 353 I HN 0.168 nan 8.210 nan 0.000 0.419 354 L N 0.189 121.351 121.223 -0.102 0.000 2.046 354 L HA -0.140 4.101 4.340 -0.165 0.000 0.208 354 L C 2.637 179.481 176.870 -0.044 0.000 1.077 354 L CA 1.581 56.352 54.840 -0.116 0.000 0.747 354 L CB -1.136 40.770 42.059 -0.255 0.000 0.896 354 L HN 0.322 nan 8.230 nan 0.000 0.432 355 G N -1.443 107.305 108.800 -0.086 0.000 2.448 355 G HA2 -0.257 3.604 3.960 -0.165 0.000 0.219 355 G HA3 -0.257 3.604 3.960 -0.165 0.000 0.219 355 G C 1.368 176.213 174.900 -0.093 0.000 1.127 355 G CA 0.436 45.467 45.100 -0.116 0.000 0.766 355 G HN 0.305 nan 8.290 nan 0.000 0.552 356 Y N 0.408 120.711 120.300 0.005 0.000 2.184 356 Y HA 0.040 4.491 4.550 -0.166 0.000 0.290 356 Y C 2.834 178.772 175.900 0.063 0.000 1.129 356 Y CA 0.583 58.699 58.100 0.025 0.000 1.144 356 Y CB -0.008 38.474 38.460 0.037 0.000 0.995 356 Y HN 0.070 nan 8.280 nan 0.000 0.513 357 I N 0.155 120.895 120.570 0.284 0.000 2.194 357 I HA -0.403 3.668 4.170 -0.165 0.000 0.246 357 I C 1.960 178.243 176.117 0.278 0.000 1.093 357 I CA 1.930 63.441 61.300 0.351 0.000 1.355 357 I CB -0.628 37.505 38.000 0.222 0.000 1.046 357 I HN 0.351 nan 8.210 nan 0.000 0.413 358 N N 0.086 118.870 118.700 0.141 0.000 2.069 358 N HA -0.174 4.467 4.740 -0.165 0.000 0.191 358 N C 1.740 177.283 175.510 0.055 0.000 1.031 358 N CA 2.007 55.107 53.050 0.084 0.000 0.852 358 N CB 0.059 38.563 38.487 0.027 0.000 1.018 358 N HN 0.223 nan 8.380 nan 0.000 0.423 359 T N -0.899 113.678 114.554 0.038 0.000 2.684 359 T HA -0.118 4.133 4.350 -0.165 0.000 0.267 359 T C 1.791 176.457 174.700 -0.056 0.000 1.036 359 T CA 1.377 63.480 62.100 0.006 0.000 1.148 359 T CB -0.904 67.985 68.868 0.035 0.000 0.863 359 T HN 0.474 nan 8.240 nan 0.000 0.436 360 G N 1.291 110.017 108.800 -0.124 0.000 2.440 360 G HA2 -0.249 3.612 3.960 -0.165 0.000 0.218 360 G HA3 -0.249 3.612 3.960 -0.165 0.000 0.218 360 G C 1.641 176.283 174.900 -0.429 0.000 1.154 360 G CA 1.017 45.805 45.100 -0.520 0.000 0.767 360 G HN 0.427 nan 8.290 nan 0.000 0.552 361 K N -0.248 120.111 120.400 -0.069 0.000 2.002 361 K HA -0.075 4.146 4.320 -0.165 0.000 0.209 361 K C 2.849 179.459 176.600 0.015 0.000 1.048 361 K CA 1.379 57.718 56.287 0.087 0.000 0.930 361 K CB -0.107 32.497 32.500 0.173 0.000 0.714 361 K HN 0.163 nan 8.250 nan 0.000 0.438 362 Q N 0.780 120.582 119.800 0.003 0.000 2.170 362 Q HA -0.173 4.069 4.340 -0.165 0.000 0.203 362 Q C 1.651 177.637 176.000 -0.022 0.000 0.976 362 Q CA 1.348 57.149 55.803 -0.003 0.000 0.858 362 Q CB -0.167 28.570 28.738 -0.002 0.000 0.907 362 Q HN 0.467 nan 8.270 nan 0.000 0.433 363 E N -0.371 119.796 120.200 -0.054 0.000 2.338 363 E HA -0.042 4.209 4.350 -0.165 0.000 0.197 363 E C 0.847 177.412 176.600 -0.058 0.000 1.007 363 E CA 0.571 56.933 56.400 -0.063 0.000 0.849 363 E CB 0.052 29.694 29.700 -0.098 0.000 0.774 363 E HN 0.578 nan 8.360 nan 0.000 0.506 364 G N 0.731 109.499 108.800 -0.053 0.000 2.179 364 G HA2 -0.261 3.600 3.960 -0.165 0.000 0.220 364 G HA3 -0.261 3.600 3.960 -0.165 0.000 0.220 364 G C 0.380 175.266 174.900 -0.024 0.000 0.990 364 G CA -0.091 44.996 45.100 -0.023 0.000 0.646 364 G HN 0.469 nan 8.290 nan 0.000 0.517 365 A N 0.488 123.246 122.820 -0.104 0.000 2.511 365 A HA 0.524 4.745 4.320 -0.165 0.000 0.242 365 A C 0.721 178.380 177.584 0.125 0.000 1.069 365 A CA 0.794 52.779 52.037 -0.086 0.000 0.763 365 A CB 0.279 19.046 19.000 -0.389 0.000 1.001 365 A HN 0.521 nan 8.150 nan 0.000 0.498 366 K N 2.419 122.946 120.400 0.211 0.000 2.336 366 K HA 0.170 4.391 4.320 -0.165 0.000 0.290 366 K C -0.652 176.166 176.600 0.363 0.000 1.067 366 K CA -0.357 56.075 56.287 0.242 0.000 0.962 366 K CB -0.062 32.542 32.500 0.173 0.000 1.008 366 K HN 0.569 nan 8.250 nan 0.000 0.467 367 L N 6.277 127.700 121.223 0.332 0.000 2.433 367 L HA 0.069 4.310 4.340 -0.165 0.000 0.275 367 L C 0.326 177.193 176.870 -0.006 0.000 1.128 367 L CA 0.609 55.496 54.840 0.078 0.000 0.875 367 L CB 0.541 42.638 42.059 0.063 0.000 1.171 367 L HN 0.760 nan 8.230 nan 0.000 0.463 368 L N 4.644 125.821 121.223 -0.077 0.000 2.537 368 L HA 0.245 4.486 4.340 -0.165 0.000 0.224 368 L C 0.397 177.228 176.870 -0.065 0.000 1.065 368 L CA 0.220 55.036 54.840 -0.039 0.000 0.860 368 L CB 0.199 42.246 42.059 -0.019 0.000 1.086 368 L HN 0.813 nan 8.230 nan 0.000 0.482 369 C N -2.856 116.378 119.300 -0.111 0.000 3.306 369 C HA 0.765 5.127 4.460 -0.165 0.000 0.335 369 C C 0.741 175.661 174.990 -0.115 0.000 1.382 369 C CA -0.493 58.471 59.018 -0.090 0.000 1.254 369 C CB 0.861 28.559 27.740 -0.070 0.000 1.555 369 C HN 0.629 nan 8.230 nan 0.000 0.463 370 G N 0.687 109.441 108.800 -0.077 0.000 2.574 370 G HA2 0.343 4.204 3.960 -0.165 0.000 0.282 370 G HA3 0.343 4.204 3.960 -0.165 0.000 0.282 370 G C 1.228 176.078 174.900 -0.083 0.000 1.257 370 G CA 2.204 47.267 45.100 -0.062 0.000 0.956 370 G HN 3.323 nan 8.290 nan 0.000 0.560 371 G N -2.639 106.116 108.800 -0.075 0.000 2.211 371 G HA2 0.450 4.312 3.960 -0.165 0.000 0.201 371 G HA3 0.450 4.312 3.960 -0.165 0.000 0.201 371 G C 1.342 176.231 174.900 -0.019 0.000 0.997 371 G CA 0.964 46.022 45.100 -0.069 0.000 0.652 371 G HN 2.533 nan 8.290 nan 0.000 0.500 372 G N -0.818 107.978 108.800 -0.006 0.000 3.086 372 G HA2 0.679 4.540 3.960 -0.165 0.000 0.282 372 G HA3 0.679 4.540 3.960 -0.165 0.000 0.282 372 G C -0.365 174.557 174.900 0.037 0.000 1.343 372 G CA -0.805 44.300 45.100 0.007 0.000 0.895 372 G HN 0.608 nan 8.290 nan 0.000 0.557 373 I N 1.251 121.867 120.570 0.075 0.000 2.588 373 I HA 0.286 4.357 4.170 -0.165 0.000 0.283 373 I C 1.381 177.599 176.117 0.168 0.000 1.119 373 I CA -0.162 61.251 61.300 0.188 0.000 1.419 373 I CB 1.725 39.901 38.000 0.293 0.000 1.394 373 I HN 0.534 nan 8.210 nan 0.000 0.562 374 A N 5.091 128.045 122.820 0.223 0.000 2.220 374 A HA 0.638 4.859 4.320 -0.165 0.000 0.211 374 A C 0.800 178.413 177.584 0.049 0.000 1.176 374 A CA 0.535 52.651 52.037 0.132 0.000 0.834 374 A CB 0.109 19.207 19.000 0.164 0.000 0.868 374 A HN 0.798 nan 8.150 nan 0.000 0.488 375 A N -0.190 122.696 122.820 0.109 0.000 2.574 375 A HA 0.520 4.741 4.320 -0.165 0.000 0.297 375 A C -0.155 177.467 177.584 0.063 0.000 1.062 375 A CA 0.020 52.044 52.037 -0.021 0.000 0.686 375 A CB 0.674 19.501 19.000 -0.288 0.000 1.285 375 A HN 0.138 nan 8.150 nan 0.000 0.403 376 D N 0.509 120.914 120.400 0.008 0.000 2.348 376 D HA -0.024 4.517 4.640 -0.165 0.000 0.216 376 D C 0.374 176.676 176.300 0.003 0.000 0.970 376 D CA 0.704 54.717 54.000 0.022 0.000 0.889 376 D CB 0.386 41.187 40.800 0.002 0.000 0.912 376 D HN 0.376 nan 8.370 nan 0.000 0.524 377 R N 0.059 120.551 120.500 -0.012 0.000 2.561 377 R HA 0.501 4.742 4.340 -0.165 0.000 0.297 377 R C 0.282 176.599 176.300 0.028 0.000 0.969 377 R CA 0.143 56.223 56.100 -0.033 0.000 0.879 377 R CB 2.208 32.477 30.300 -0.051 0.000 1.178 377 R HN 0.202 nan 8.270 nan 0.000 0.445 378 G N 1.744 110.455 108.800 -0.148 0.000 2.725 378 G HA2 -0.293 3.568 3.960 -0.165 0.000 0.220 378 G HA3 -0.293 3.568 3.960 -0.165 0.000 0.220 378 G C -0.834 173.764 174.900 -0.505 0.000 1.357 378 G CA -0.593 44.297 45.100 -0.351 0.000 0.866 378 G HN 0.665 nan 8.290 nan 0.000 0.548 379 Y N -0.133 119.894 120.300 -0.456 0.000 2.783 379 Y HA 0.535 4.985 4.550 -0.167 0.000 0.382 379 Y C 0.533 176.314 175.900 -0.199 0.000 1.076 379 Y CA -0.862 56.839 58.100 -0.665 0.000 1.530 379 Y CB 0.101 38.270 38.460 -0.483 0.000 1.546 379 Y HN 0.311 nan 8.280 nan 0.000 0.537 380 F N 1.623 121.687 119.950 0.190 0.000 2.396 380 F HA 0.490 4.918 4.527 -0.165 0.000 0.343 380 F C 0.122 176.149 175.800 0.378 0.000 1.104 380 F CA -0.718 57.426 58.000 0.239 0.000 1.161 380 F CB 0.788 39.847 39.000 0.098 0.000 1.146 380 F HN 0.058 nan 8.300 nan 0.000 0.522 381 I N 2.394 123.187 120.570 0.372 0.000 2.545 381 I HA 0.225 4.296 4.170 -0.165 0.000 0.292 381 I C -0.628 175.589 176.117 0.167 0.000 1.040 381 I CA -0.940 60.490 61.300 0.217 0.000 1.068 381 I CB 2.015 40.073 38.000 0.097 0.000 1.251 381 I HN 0.528 nan 8.210 nan 0.000 0.424 382 Q N 6.239 126.106 119.800 0.113 0.000 2.361 382 Q HA 0.127 4.368 4.340 -0.165 0.000 0.276 382 Q C -2.267 173.779 176.000 0.076 0.000 1.022 382 Q CA -1.443 54.403 55.803 0.072 0.000 0.898 382 Q CB -0.076 28.680 28.738 0.030 0.000 1.246 382 Q HN 0.242 nan 8.270 nan 0.000 0.410 383 P HA -0.040 nan 4.420 nan 0.000 0.260 383 P C -1.033 176.342 177.300 0.124 0.000 1.207 383 P CA 0.443 63.593 63.100 0.082 0.000 0.780 383 P CB 0.422 31.942 31.700 -0.299 0.000 0.789 384 T N 3.197 117.881 114.554 0.217 0.000 2.824 384 T HA 0.427 4.678 4.350 -0.165 0.000 0.280 384 T C -0.148 174.564 174.700 0.020 0.000 0.995 384 T CA -0.394 61.710 62.100 0.007 0.000 1.009 384 T CB 0.939 69.740 68.868 -0.112 0.000 0.955 384 T HN -0.048 nan 8.240 nan 0.000 0.452 385 V N 4.115 123.962 119.914 -0.111 0.000 2.483 385 V HA 0.478 4.500 4.120 -0.165 0.000 0.297 385 V C -0.890 175.091 176.094 -0.188 0.000 1.027 385 V CA -0.871 61.393 62.300 -0.060 0.000 0.855 385 V CB 1.064 32.904 31.823 0.029 0.000 0.995 385 V HN 0.829 nan 8.190 nan 0.000 0.424 386 F N 2.491 122.464 119.950 0.038 0.000 2.421 386 F HA 0.740 5.168 4.527 -0.165 0.000 0.337 386 F C 0.993 176.824 175.800 0.050 0.000 1.105 386 F CA -0.287 57.734 58.000 0.036 0.000 1.049 386 F CB 1.938 40.951 39.000 0.021 0.000 1.139 386 F HN 0.575 nan 8.300 nan 0.000 0.479 387 G N 0.844 109.817 108.800 0.288 0.000 2.441 387 G HA2 0.365 4.226 3.960 -0.165 0.000 0.334 387 G HA3 0.365 4.226 3.960 -0.165 0.000 0.334 387 G C -0.719 174.329 174.900 0.246 0.000 1.161 387 G CA -0.597 44.648 45.100 0.242 0.000 0.935 387 G HN 0.716 nan 8.290 nan 0.000 0.488 388 D N -0.863 119.720 120.400 0.305 0.000 2.723 388 D HA -0.165 4.376 4.640 -0.165 0.000 0.236 388 D C 0.672 177.023 176.300 0.086 0.000 1.138 388 D CA 0.653 54.753 54.000 0.167 0.000 0.676 388 D CB -1.273 39.599 40.800 0.120 0.000 1.069 388 D HN 0.225 nan 8.370 nan 0.000 0.430 389 V N 0.635 120.600 119.914 0.085 0.000 2.686 389 V HA 0.068 4.089 4.120 -0.165 0.000 0.295 389 V C 0.912 177.000 176.094 -0.011 0.000 1.055 389 V CA 0.062 62.368 62.300 0.010 0.000 1.050 389 V CB 1.669 33.485 31.823 -0.012 0.000 0.984 389 V HN 0.060 nan 8.190 nan 0.000 0.482 390 Q N 1.761 121.547 119.800 -0.022 0.000 2.297 390 Q HA 0.339 4.580 4.340 -0.165 0.000 0.268 390 Q C 0.388 176.389 176.000 0.002 0.000 1.045 390 Q CA -0.748 55.054 55.803 -0.002 0.000 0.861 390 Q CB 1.410 30.148 28.738 -0.000 0.000 1.344 390 Q HN 0.664 nan 8.270 nan 0.000 0.452 391 D N 0.882 121.304 120.400 0.037 0.000 2.144 391 D HA -0.099 4.442 4.640 -0.165 0.000 0.199 391 D C 1.548 177.868 176.300 0.035 0.000 0.984 391 D CA 1.624 55.658 54.000 0.056 0.000 0.834 391 D CB -0.052 40.801 40.800 0.089 0.000 0.955 391 D HN 0.802 nan 8.370 nan 0.000 0.465 392 G N -0.330 108.483 108.800 0.022 0.000 2.572 392 G HA2 -0.047 3.814 3.960 -0.165 0.000 0.216 392 G HA3 -0.047 3.814 3.960 -0.165 0.000 0.216 392 G C 0.718 175.620 174.900 0.003 0.000 1.133 392 G CA -0.166 44.942 45.100 0.014 0.000 0.791 392 G HN 0.168 nan 8.290 nan 0.000 0.538 393 M N 0.921 120.513 119.600 -0.014 0.000 2.249 393 M HA 0.093 4.474 4.480 -0.165 0.000 0.340 393 M C 1.862 178.150 176.300 -0.020 0.000 1.166 393 M CA -0.001 55.277 55.300 -0.035 0.000 1.115 393 M CB 0.888 33.441 32.600 -0.077 0.000 1.606 393 M HN -0.053 nan 8.290 nan 0.000 0.448 394 T N 2.916 117.465 114.554 -0.009 0.000 2.759 394 T HA -0.130 4.121 4.350 -0.165 0.000 0.269 394 T C 1.534 176.247 174.700 0.022 0.000 1.042 394 T CA 1.774 63.896 62.100 0.036 0.000 1.140 394 T CB -0.464 68.451 68.868 0.078 0.000 0.864 394 T HN 0.756 nan 8.240 nan 0.000 0.455 395 I N -0.192 120.358 120.570 -0.033 0.000 2.756 395 I HA 0.127 4.198 4.170 -0.165 0.000 0.262 395 I C 2.278 178.342 176.117 -0.088 0.000 1.225 395 I CA 1.044 62.293 61.300 -0.086 0.000 1.472 395 I CB -0.407 37.506 38.000 -0.145 0.000 1.094 395 I HN 0.077 nan 8.210 nan 0.000 0.454 396 A N 0.874 123.658 122.820 -0.061 0.000 2.275 396 A HA 0.199 4.421 4.320 -0.165 0.000 0.212 396 A C 2.060 179.645 177.584 0.002 0.000 1.201 396 A CA 0.101 52.111 52.037 -0.045 0.000 0.843 396 A CB -0.128 18.845 19.000 -0.046 0.000 0.873 396 A HN 0.467 nan 8.150 nan 0.000 0.492 397 K N -0.371 120.038 120.400 0.015 0.000 2.380 397 K HA 0.165 4.386 4.320 -0.165 0.000 0.200 397 K C -0.176 176.477 176.600 0.089 0.000 1.201 397 K CA 0.160 56.485 56.287 0.064 0.000 0.916 397 K CB 0.627 33.163 32.500 0.061 0.000 1.187 397 K HN 0.383 nan 8.250 nan 0.000 0.498 398 E N 2.421 122.644 120.200 0.039 0.000 2.216 398 E HA 0.057 4.308 4.350 -0.165 0.000 0.279 398 E C -0.795 175.729 176.600 -0.127 0.000 0.997 398 E CA -0.305 56.118 56.400 0.039 0.000 0.817 398 E CB 1.617 31.390 29.700 0.120 0.000 1.096 398 E HN 0.116 nan 8.360 nan 0.000 0.393 399 E N 4.082 124.244 120.200 -0.065 0.000 2.220 399 E HA -0.013 4.239 4.350 -0.165 0.000 0.272 399 E C 0.062 176.541 176.600 -0.202 0.000 1.099 399 E CA 0.004 56.331 56.400 -0.122 0.000 0.907 399 E CB 0.393 30.026 29.700 -0.112 0.000 1.022 399 E HN 0.566 nan 8.360 nan 0.000 0.428 400 I N 4.282 124.680 120.570 -0.286 0.000 2.585 400 I HA -0.027 4.044 4.170 -0.165 0.000 0.254 400 I C 0.352 176.524 176.117 0.092 0.000 1.129 400 I CA 0.001 61.083 61.300 -0.362 0.000 1.455 400 I CB 0.083 37.839 38.000 -0.407 0.000 1.111 400 I HN 0.687 nan 8.210 nan 0.000 0.433 401 F N 1.582 121.465 119.950 -0.113 0.000 3.074 401 F HA -0.188 4.239 4.527 -0.167 0.000 0.287 401 F C 0.418 176.217 175.800 -0.001 0.000 0.932 401 F CA 0.592 58.569 58.000 -0.039 0.000 0.995 401 F CB -1.278 37.741 39.000 0.032 0.000 0.966 401 F HN 0.142 nan 8.300 nan 0.000 0.721 402 G N -0.437 108.337 108.800 -0.042 0.000 2.827 402 G HA2 0.659 4.520 3.960 -0.165 0.000 0.296 402 G HA3 0.659 4.520 3.960 -0.165 0.000 0.296 402 G C -2.996 171.834 174.900 -0.117 0.000 1.362 402 G CA -0.621 44.457 45.100 -0.037 0.000 0.809 402 G HN -0.149 nan 8.290 nan 0.000 0.522 403 P HA 0.295 nan 4.420 nan 0.000 0.218 403 P C -0.599 176.693 177.300 -0.013 0.000 1.793 403 P CA -0.132 62.986 63.100 0.030 0.000 0.941 403 P CB 0.221 32.071 31.700 0.251 0.000 1.919 404 V N 2.267 122.070 119.914 -0.185 0.000 2.376 404 V HA 0.384 4.405 4.120 -0.165 0.000 0.287 404 V C 0.253 176.219 176.094 -0.214 0.000 1.015 404 V CA -0.688 61.548 62.300 -0.106 0.000 0.834 404 V CB 1.918 33.753 31.823 0.019 0.000 1.001 404 V HN 0.251 nan 8.190 nan 0.000 0.428 405 M N 4.263 123.756 119.600 -0.177 0.000 2.209 405 M HA 0.573 4.954 4.480 -0.165 0.000 0.355 405 M C -0.767 175.539 176.300 0.010 0.000 1.171 405 M CA -0.301 54.896 55.300 -0.171 0.000 1.069 405 M CB 1.359 33.890 32.600 -0.114 0.000 1.622 405 M HN 0.639 nan 8.290 nan 0.000 0.459 406 Q N 5.286 125.074 119.800 -0.020 0.000 2.325 406 Q HA 0.580 4.821 4.340 -0.165 0.000 0.262 406 Q C -1.345 174.647 176.000 -0.013 0.000 0.968 406 Q CA 0.084 55.897 55.803 0.016 0.000 0.877 406 Q CB 1.676 30.384 28.738 -0.051 0.000 1.253 406 Q HN 0.715 nan 8.270 nan 0.000 0.448 407 I N 3.972 124.577 120.570 0.058 0.000 2.382 407 I HA 0.358 4.429 4.170 -0.165 0.000 0.286 407 I C -1.036 175.156 176.117 0.125 0.000 1.002 407 I CA -0.833 60.520 61.300 0.089 0.000 1.135 407 I CB 0.875 38.967 38.000 0.154 0.000 1.288 407 I HN 0.310 nan 8.210 nan 0.000 0.448 408 L N 6.415 127.629 121.223 -0.014 0.000 2.331 408 L HA 0.507 4.748 4.340 -0.165 0.000 0.275 408 L C 0.005 176.995 176.870 0.199 0.000 1.022 408 L CA -0.471 54.361 54.840 -0.013 0.000 0.812 408 L CB 1.293 43.142 42.059 -0.350 0.000 1.257 408 L HN 0.428 nan 8.230 nan 0.000 0.435 409 K N 2.147 122.608 120.400 0.102 0.000 2.185 409 K HA 0.635 4.856 4.320 -0.165 0.000 0.269 409 K C -1.255 175.476 176.600 0.218 0.000 0.987 409 K CA -0.411 55.871 56.287 -0.008 0.000 0.865 409 K CB 0.930 33.141 32.500 -0.482 0.000 1.090 409 K HN 0.521 nan 8.250 nan 0.000 0.450 410 F N 1.210 121.209 119.950 0.082 0.000 2.692 410 F HA 0.470 4.898 4.527 -0.165 0.000 0.320 410 F C 0.279 176.103 175.800 0.039 0.000 1.123 410 F CA -0.937 57.111 58.000 0.079 0.000 0.961 410 F CB 1.463 40.538 39.000 0.125 0.000 1.383 410 F HN 0.431 nan 8.300 nan 0.000 0.483 411 K N -0.154 120.268 120.400 0.036 0.000 2.312 411 K HA 0.244 4.465 4.320 -0.165 0.000 0.206 411 K C 0.203 176.816 176.600 0.022 0.000 1.121 411 K CA 0.980 57.213 56.287 -0.091 0.000 0.923 411 K CB 0.343 32.841 32.500 -0.004 0.000 1.162 411 K HN 0.911 nan 8.250 nan 0.000 0.478 412 T N -2.288 112.425 114.554 0.267 0.000 2.940 412 T HA 0.297 4.548 4.350 -0.165 0.000 0.288 412 T C 1.070 175.965 174.700 0.326 0.000 1.045 412 T CA -0.883 61.352 62.100 0.224 0.000 1.018 412 T CB 1.391 70.320 68.868 0.102 0.000 1.151 412 T HN 0.166 nan 8.240 nan 0.000 0.529 413 I N 0.265 120.936 120.570 0.168 0.000 2.439 413 I HA -0.025 4.047 4.170 -0.165 0.000 0.251 413 I C 2.153 178.320 176.117 0.084 0.000 1.139 413 I CA 1.215 62.576 61.300 0.101 0.000 1.438 413 I CB -0.030 37.950 38.000 -0.032 0.000 1.085 413 I HN 0.780 nan 8.210 nan 0.000 0.427 414 E N 0.553 120.792 120.200 0.063 0.000 2.150 414 E HA -0.280 3.971 4.350 -0.165 0.000 0.193 414 E C 1.915 178.536 176.600 0.035 0.000 0.985 414 E CA 1.284 57.740 56.400 0.095 0.000 0.814 414 E CB -0.132 29.608 29.700 0.066 0.000 0.752 414 E HN 0.550 nan 8.360 nan 0.000 0.466 415 E N 0.430 120.646 120.200 0.026 0.000 2.046 415 E HA -0.149 4.102 4.350 -0.165 0.000 0.190 415 E C 2.079 178.579 176.600 -0.166 0.000 0.982 415 E CA 1.041 57.438 56.400 -0.006 0.000 0.800 415 E CB -0.022 29.736 29.700 0.097 0.000 0.756 415 E HN 0.171 nan 8.360 nan 0.000 0.449 416 V N 0.500 120.202 119.914 -0.352 0.000 2.515 416 V HA -0.162 3.859 4.120 -0.165 0.000 0.250 416 V C 2.212 177.972 176.094 -0.557 0.000 1.058 416 V CA 1.281 63.105 62.300 -0.794 0.000 1.064 416 V CB 0.126 31.113 31.823 -1.394 0.000 0.675 416 V HN 0.242 nan 8.190 nan 0.000 0.461 417 V N 0.715 120.461 119.914 -0.279 0.000 2.307 417 V HA -0.117 3.905 4.120 -0.165 0.000 0.245 417 V C 2.697 178.689 176.094 -0.169 0.000 1.045 417 V CA 2.165 64.354 62.300 -0.186 0.000 1.024 417 V CB -1.453 30.327 31.823 -0.072 0.000 0.651 417 V HN 0.606 nan 8.190 nan 0.000 0.449 418 G N -0.372 108.352 108.800 -0.127 0.000 2.408 418 G HA2 -0.187 3.674 3.960 -0.165 0.000 0.217 418 G HA3 -0.187 3.674 3.960 -0.165 0.000 0.217 418 G C 1.773 176.615 174.900 -0.097 0.000 1.150 418 G CA 0.496 45.545 45.100 -0.085 0.000 0.776 418 G HN 0.433 nan 8.290 nan 0.000 0.542 419 R N 0.431 120.835 120.500 -0.159 0.000 2.073 419 R HA 0.143 4.384 4.340 -0.165 0.000 0.229 419 R C 3.015 179.228 176.300 -0.145 0.000 1.120 419 R CA 0.988 57.016 56.100 -0.121 0.000 0.967 419 R CB -0.313 29.911 30.300 -0.126 0.000 0.862 419 R HN 0.324 nan 8.270 nan 0.000 0.436 420 A N 1.586 124.182 122.820 -0.373 0.000 1.877 420 A HA -0.160 4.061 4.320 -0.165 0.000 0.216 420 A C 1.673 179.220 177.584 -0.062 0.000 1.186 420 A CA 1.535 53.429 52.037 -0.239 0.000 0.620 420 A CB -0.352 18.443 19.000 -0.342 0.000 0.822 420 A HN 0.208 nan 8.150 nan 0.000 0.443 421 N N 0.129 118.779 118.700 -0.083 0.000 2.463 421 N HA -0.039 4.602 4.740 -0.165 0.000 0.181 421 N C 0.200 175.706 175.510 -0.007 0.000 1.078 421 N CA 0.220 53.248 53.050 -0.037 0.000 0.902 421 N CB -0.422 38.032 38.487 -0.055 0.000 0.970 421 N HN 0.365 nan 8.380 nan 0.000 0.451 422 N N 0.984 119.682 118.700 -0.004 0.000 2.671 422 N HA 0.046 4.687 4.740 -0.165 0.000 0.274 422 N C -1.237 174.300 175.510 0.044 0.000 1.188 422 N CA 0.190 53.250 53.050 0.016 0.000 1.065 422 N CB -0.226 38.271 38.487 0.017 0.000 1.415 422 N HN -0.074 nan 8.380 nan 0.000 0.511 423 S N 0.054 115.778 115.700 0.040 0.000 2.567 423 S HA 0.265 4.636 4.470 -0.165 0.000 0.270 423 S C 0.858 175.464 174.600 0.010 0.000 1.152 423 S CA -0.339 57.896 58.200 0.058 0.000 0.835 423 S CB 0.278 63.555 63.200 0.129 0.000 1.115 423 S HN 0.440 nan 8.310 nan 0.000 0.459 424 T N 0.186 114.699 114.554 -0.068 0.000 3.081 424 T HA 0.287 4.538 4.350 -0.165 0.000 0.255 424 T C 0.570 175.141 174.700 -0.214 0.000 1.113 424 T CA 0.475 62.466 62.100 -0.182 0.000 1.082 424 T CB -0.444 68.239 68.868 -0.307 0.000 0.939 424 T HN 0.519 nan 8.240 nan 0.000 0.506 425 Y N 0.480 120.801 120.300 0.035 0.000 2.408 425 Y HA 0.587 5.039 4.550 -0.165 0.000 0.324 425 Y C 1.408 177.333 175.900 0.042 0.000 1.302 425 Y CA -0.603 57.521 58.100 0.040 0.000 1.384 425 Y CB 1.483 39.972 38.460 0.048 0.000 1.367 425 Y HN 0.117 nan 8.280 nan 0.000 0.525 426 G N 0.334 109.281 108.800 0.245 0.000 5.362 426 G HA2 0.043 3.904 3.960 -0.165 0.000 0.208 426 G HA3 0.043 3.904 3.960 -0.165 0.000 0.208 426 G C -0.181 174.743 174.900 0.040 0.000 1.166 426 G CA -0.296 44.871 45.100 0.111 0.000 0.659 426 G HN 0.498 nan 8.290 nan 0.000 0.249 427 L N 0.682 121.951 121.223 0.076 0.000 2.049 427 L HA 0.757 4.998 4.340 -0.165 0.000 0.203 427 L C 1.148 178.046 176.870 0.046 0.000 1.074 427 L CA 2.406 57.274 54.840 0.047 0.000 0.749 427 L CB -0.147 41.972 42.059 0.099 0.000 0.907 427 L HN 0.508 nan 8.230 nan 0.000 0.439 428 A N -2.009 120.861 122.820 0.084 0.000 2.564 428 A HA 0.920 5.141 4.320 -0.165 0.000 0.288 428 A C -1.325 176.289 177.584 0.049 0.000 1.164 428 A CA -0.106 51.936 52.037 0.009 0.000 0.712 428 A CB 1.053 20.155 19.000 0.171 0.000 1.303 428 A HN 0.638 nan 8.150 nan 0.000 0.418 429 A N -1.411 121.415 122.820 0.009 0.000 2.567 429 A HA 0.953 5.174 4.320 -0.165 0.000 0.291 429 A C -0.761 176.932 177.584 0.182 0.000 1.048 429 A CA 0.131 52.249 52.037 0.134 0.000 0.661 429 A CB 0.367 19.382 19.000 0.025 0.000 1.288 429 A HN 2.685 nan 8.150 nan 0.000 0.424 430 A N -0.335 122.679 122.820 0.325 0.000 2.572 430 A HA 0.803 5.024 4.320 -0.165 0.000 0.295 430 A C -1.558 176.218 177.584 0.319 0.000 1.072 430 A CA -0.453 51.806 52.037 0.369 0.000 0.691 430 A CB 1.549 20.977 19.000 0.713 0.000 1.291 430 A HN 1.840 nan 8.150 nan 0.000 0.404 431 V N 1.045 121.074 119.914 0.192 0.000 2.577 431 V HA 0.572 4.593 4.120 -0.165 0.000 0.303 431 V C -1.585 174.550 176.094 0.068 0.000 1.042 431 V CA -0.259 62.155 62.300 0.190 0.000 0.872 431 V CB 1.474 33.357 31.823 0.100 0.000 0.998 431 V HN 0.706 nan 8.190 nan 0.000 0.423 432 F N 2.797 122.841 119.950 0.158 0.000 2.427 432 F HA 0.782 5.210 4.527 -0.165 0.000 0.348 432 F C 0.318 176.210 175.800 0.154 0.000 1.125 432 F CA -0.241 57.860 58.000 0.169 0.000 0.989 432 F CB 2.063 41.156 39.000 0.155 0.000 1.165 432 F HN 0.518 nan 8.300 nan 0.000 0.442 433 T N 2.116 116.814 114.554 0.240 0.000 2.907 433 T HA 0.229 4.480 4.350 -0.165 0.000 0.344 433 T C -0.069 174.709 174.700 0.130 0.000 1.675 433 T CA -0.743 61.464 62.100 0.177 0.000 1.076 433 T CB 1.282 70.238 68.868 0.146 0.000 1.483 433 T HN 0.644 nan 8.240 nan 0.000 0.487 434 K N 0.944 121.410 120.400 0.111 0.000 2.361 434 K HA 0.158 4.379 4.320 -0.165 0.000 0.194 434 K C -0.173 176.463 176.600 0.060 0.000 1.032 434 K CA -0.099 56.237 56.287 0.081 0.000 1.048 434 K CB 0.232 32.778 32.500 0.076 0.000 0.842 434 K HN 0.496 nan 8.250 nan 0.000 0.526 435 D N 1.137 121.575 120.400 0.063 0.000 2.312 435 D HA 0.019 4.561 4.640 -0.165 0.000 0.252 435 D C 0.814 177.142 176.300 0.048 0.000 1.150 435 D CA -0.242 53.788 54.000 0.050 0.000 0.870 435 D CB 1.134 41.963 40.800 0.047 0.000 1.153 435 D HN -0.164 nan 8.370 nan 0.000 0.457 436 L N 3.814 125.060 121.223 0.038 0.000 2.056 436 L HA -0.050 4.191 4.340 -0.165 0.000 0.207 436 L C 1.163 178.060 176.870 0.045 0.000 1.078 436 L CA 1.901 56.763 54.840 0.036 0.000 0.749 436 L CB -0.395 41.681 42.059 0.028 0.000 0.901 436 L HN 0.450 nan 8.230 nan 0.000 0.433 437 D N -0.448 119.978 120.400 0.044 0.000 2.178 437 D HA -0.136 4.405 4.640 -0.165 0.000 0.202 437 D C 2.138 178.488 176.300 0.084 0.000 0.974 437 D CA 1.083 55.116 54.000 0.056 0.000 0.841 437 D CB 0.006 40.826 40.800 0.033 0.000 0.953 437 D HN 0.376 nan 8.370 nan 0.000 0.478 438 K N 0.467 120.906 120.400 0.066 0.000 2.025 438 K HA -0.006 4.216 4.320 -0.165 0.000 0.207 438 K C 2.138 178.814 176.600 0.127 0.000 1.049 438 K CA 1.058 57.399 56.287 0.090 0.000 0.933 438 K CB -0.099 32.445 32.500 0.074 0.000 0.714 438 K HN 0.030 nan 8.250 nan 0.000 0.438 439 A N 2.106 124.979 122.820 0.088 0.000 1.883 439 A HA -0.231 3.990 4.320 -0.165 0.000 0.217 439 A C 1.918 179.538 177.584 0.060 0.000 1.186 439 A CA 1.855 53.931 52.037 0.065 0.000 0.624 439 A CB -0.526 18.498 19.000 0.041 0.000 0.822 439 A HN 0.232 nan 8.150 nan 0.000 0.444 440 N N -1.808 116.933 118.700 0.069 0.000 2.135 440 N HA -0.123 4.518 4.740 -0.165 0.000 0.186 440 N C 1.637 177.187 175.510 0.067 0.000 1.027 440 N CA 1.507 54.588 53.050 0.051 0.000 0.849 440 N CB -0.594 37.923 38.487 0.050 0.000 1.002 440 N HN 0.622 nan 8.380 nan 0.000 0.425 441 Y N 1.858 122.154 120.300 -0.006 0.000 2.069 441 Y HA -0.201 4.250 4.550 -0.165 0.000 0.278 441 Y C 2.255 178.143 175.900 -0.021 0.000 1.175 441 Y CA 1.680 59.774 58.100 -0.009 0.000 1.134 441 Y CB -0.501 37.959 38.460 -0.002 0.000 0.965 441 Y HN 0.000 nan 8.280 nan 0.000 0.498 442 L N -0.442 120.837 121.223 0.093 0.000 2.044 442 L HA -0.186 4.055 4.340 -0.165 0.000 0.205 442 L C 2.763 179.577 176.870 -0.093 0.000 1.075 442 L CA 1.527 56.360 54.840 -0.012 0.000 0.747 442 L CB -0.780 41.329 42.059 0.083 0.000 0.903 442 L HN 0.411 nan 8.230 nan 0.000 0.435 443 S N -1.031 114.633 115.700 -0.060 0.000 2.442 443 S HA -0.273 4.098 4.470 -0.165 0.000 0.236 443 S C 1.842 176.372 174.600 -0.117 0.000 1.007 443 S CA 1.310 59.455 58.200 -0.091 0.000 0.965 443 S CB -0.264 62.893 63.200 -0.073 0.000 0.773 443 S HN 0.512 nan 8.310 nan 0.000 0.504 444 Q N 0.951 120.675 119.800 -0.126 0.000 2.123 444 Q HA 0.179 4.420 4.340 -0.165 0.000 0.196 444 Q C 2.183 178.077 176.000 -0.177 0.000 0.958 444 Q CA 0.988 56.709 55.803 -0.135 0.000 0.841 444 Q CB -0.450 28.212 28.738 -0.127 0.000 0.915 444 Q HN 0.685 nan 8.270 nan 0.000 0.455 445 A N 0.557 123.214 122.820 -0.271 0.000 2.016 445 A HA 0.136 4.357 4.320 -0.165 0.000 0.217 445 A C 0.844 178.312 177.584 -0.192 0.000 1.162 445 A CA 0.077 51.937 52.037 -0.294 0.000 0.662 445 A CB -0.187 18.498 19.000 -0.524 0.000 0.812 445 A HN 0.353 nan 8.150 nan 0.000 0.450 446 L N 0.948 122.068 121.223 -0.172 0.000 2.360 446 L HA 0.110 4.351 4.340 -0.165 0.000 0.276 446 L C 0.087 176.868 176.870 -0.149 0.000 1.121 446 L CA -0.215 54.538 54.840 -0.145 0.000 0.845 446 L CB 0.740 42.718 42.059 -0.134 0.000 1.143 446 L HN 0.359 nan 8.230 nan 0.000 0.452 447 Q N 3.573 123.309 119.800 -0.107 0.000 3.026 447 Q HA 0.414 4.655 4.340 -0.165 0.000 0.258 447 Q C -0.308 175.560 176.000 -0.220 0.000 1.388 447 Q CA -0.262 55.499 55.803 -0.069 0.000 1.000 447 Q CB 0.516 29.280 28.738 0.043 0.000 1.634 447 Q HN 0.679 nan 8.270 nan 0.000 0.571 448 A N -0.410 122.092 122.820 -0.530 0.000 2.475 448 A HA 0.676 4.897 4.320 -0.165 0.000 0.301 448 A C 0.890 177.802 177.584 -1.120 0.000 1.059 448 A CA -0.513 51.147 52.037 -0.628 0.000 0.710 448 A CB 1.332 20.141 19.000 -0.319 0.000 1.288 448 A HN 0.533 nan 8.150 nan 0.000 0.408 449 G N -0.035 108.247 108.800 -0.863 0.000 2.534 449 G HA2 0.332 4.194 3.960 -0.165 0.000 0.217 449 G HA3 0.332 4.194 3.960 -0.165 0.000 0.217 449 G C 0.371 175.046 174.900 -0.375 0.000 1.128 449 G CA 1.411 46.174 45.100 -0.562 0.000 0.784 449 G HN 0.811 nan 8.290 nan 0.000 0.542 450 T N -0.037 114.270 114.554 -0.412 0.000 3.011 450 T HA 0.470 4.721 4.350 -0.165 0.000 0.303 450 T C -1.126 173.180 174.700 -0.656 0.000 0.997 450 T CA -0.413 61.347 62.100 -0.568 0.000 1.007 450 T CB 2.584 71.020 68.868 -0.720 0.000 1.017 450 T HN -0.106 nan 8.240 nan 0.000 0.443 451 V N 3.734 123.285 119.914 -0.605 0.000 2.378 451 V HA 0.456 4.477 4.120 -0.165 0.000 0.288 451 V C -0.618 175.208 176.094 -0.446 0.000 1.016 451 V CA -0.994 61.050 62.300 -0.428 0.000 0.840 451 V CB 1.294 32.965 31.823 -0.253 0.000 0.994 451 V HN 0.766 nan 8.190 nan 0.000 0.431 452 W N 3.531 124.691 121.300 -0.232 0.000 2.365 452 W HA 0.610 5.171 4.660 -0.166 0.000 0.316 452 W C -0.572 175.829 176.519 -0.197 0.000 1.164 452 W CA -0.641 56.562 57.345 -0.237 0.000 1.204 452 W CB 1.937 31.208 29.460 -0.314 0.000 1.213 452 W HN 0.279 nan 8.180 nan 0.000 0.539 453 V N 4.988 124.920 119.914 0.030 0.000 2.350 453 V HA 0.131 4.152 4.120 -0.165 0.000 0.285 453 V C 0.227 176.207 176.094 -0.189 0.000 1.014 453 V CA -0.826 61.418 62.300 -0.093 0.000 0.831 453 V CB 0.972 32.769 31.823 -0.044 0.000 1.000 453 V HN 0.688 nan 8.190 nan 0.000 0.433 454 N N 1.892 120.250 118.700 -0.570 0.000 2.782 454 N HA -0.169 4.472 4.740 -0.165 0.000 0.251 454 N C -0.259 175.139 175.510 -0.186 0.000 1.101 454 N CA 1.291 53.990 53.050 -0.585 0.000 0.764 454 N CB -1.137 37.344 38.487 -0.011 0.000 1.122 454 N HN 1.043 nan 8.380 nan 0.000 0.561 455 C N -3.826 115.274 119.300 -0.335 0.000 3.314 455 C HA 0.829 5.190 4.460 -0.165 0.000 0.344 455 C C -0.938 174.087 174.990 0.058 0.000 1.461 455 C CA -1.282 57.783 59.018 0.078 0.000 1.249 455 C CB 1.939 29.755 27.740 0.127 0.000 1.632 455 C HN 0.253 nan 8.230 nan 0.000 0.452 456 Y N -0.164 119.965 120.300 -0.286 0.000 2.581 456 Y HA 0.471 4.922 4.550 -0.166 0.000 0.337 456 Y C -0.183 175.037 175.900 -1.133 0.000 1.108 456 Y CA 0.375 58.010 58.100 -0.775 0.000 1.033 456 Y CB 1.409 39.715 38.460 -0.257 0.000 1.318 456 Y HN 1.017 nan 8.280 nan 0.000 0.459 457 D N 1.854 120.904 120.400 -2.250 0.000 2.837 457 D HA -0.140 4.401 4.640 -0.165 0.000 0.230 457 D C -1.002 175.021 176.300 -0.461 0.000 1.152 457 D CA 0.914 54.330 54.000 -0.973 0.000 0.736 457 D CB -1.017 39.686 40.800 -0.161 0.000 1.084 457 D HN 0.156 nan 8.370 nan 0.000 0.429 458 V N 1.470 120.924 119.914 -0.767 0.000 2.339 458 V HA 0.287 4.308 4.120 -0.165 0.000 0.261 458 V C 0.449 176.543 176.094 -0.000 0.000 1.058 458 V CA -0.210 62.039 62.300 -0.084 0.000 0.897 458 V CB -0.062 31.770 31.823 0.016 0.000 1.052 458 V HN -0.019 nan 8.190 nan 0.000 0.480 459 F N 2.577 122.610 119.950 0.138 0.000 2.443 459 F HA 0.770 5.199 4.527 -0.162 0.000 0.335 459 F C 0.856 176.671 175.800 0.024 0.000 1.104 459 F CA -0.464 57.577 58.000 0.068 0.000 1.013 459 F CB 1.945 40.973 39.000 0.046 0.000 1.136 459 F HN 0.489 nan 8.300 nan 0.000 0.470 460 G N 0.456 109.319 108.800 0.106 0.000 2.448 460 G HA2 0.521 4.382 3.960 -0.165 0.000 0.324 460 G HA3 0.521 4.382 3.960 -0.165 0.000 0.324 460 G C 0.351 175.175 174.900 -0.126 0.000 1.203 460 G CA -0.434 44.669 45.100 0.004 0.000 0.954 460 G HN 0.871 nan 8.290 nan 0.000 0.480 461 A N 1.032 123.712 122.820 -0.233 0.000 1.978 461 A HA -0.109 4.112 4.320 -0.165 0.000 0.220 461 A C 2.185 179.089 177.584 -1.134 0.000 1.170 461 A CA 2.013 53.702 52.037 -0.581 0.000 0.636 461 A CB -0.187 18.483 19.000 -0.548 0.000 0.810 461 A HN 0.647 nan 8.150 nan 0.000 0.448 462 Q N -0.646 118.702 119.800 -0.754 0.000 2.424 462 Q HA 0.151 4.392 4.340 -0.165 0.000 0.204 462 Q C 0.202 176.152 176.000 -0.083 0.000 0.933 462 Q CA 0.568 56.155 55.803 -0.360 0.000 0.929 462 Q CB -0.373 28.380 28.738 0.025 0.000 1.037 462 Q HN 0.360 nan 8.270 nan 0.000 0.511 463 S N 3.793 119.426 115.700 -0.111 0.000 2.438 463 S HA 0.409 4.780 4.470 -0.165 0.000 0.293 463 S C -2.377 172.206 174.600 -0.028 0.000 1.141 463 S CA -1.364 56.815 58.200 -0.034 0.000 1.080 463 S CB 1.261 64.430 63.200 -0.052 0.000 0.978 463 S HN 0.140 nan 8.310 nan 0.000 0.479 464 P HA 0.242 nan 4.420 nan 0.000 0.272 464 P C -0.923 176.404 177.300 0.045 0.000 1.230 464 P CA -0.383 62.721 63.100 0.006 0.000 0.788 464 P CB 0.371 32.012 31.700 -0.099 0.000 0.949 465 F N 1.363 121.229 119.950 -0.141 0.000 2.810 465 F HA 0.601 5.028 4.527 -0.166 0.000 0.373 465 F C -0.494 175.265 175.800 -0.068 0.000 1.174 465 F CA -0.684 57.268 58.000 -0.079 0.000 1.141 465 F CB 0.744 39.747 39.000 0.005 0.000 1.420 465 F HN 0.381 nan 8.300 nan 0.000 0.518 466 G N 1.553 110.244 108.800 -0.181 0.000 2.569 466 G HA2 0.635 4.496 3.960 -0.165 0.000 0.300 466 G HA3 0.635 4.496 3.960 -0.165 0.000 0.300 466 G C -1.011 173.781 174.900 -0.181 0.000 1.269 466 G CA -0.775 44.184 45.100 -0.235 0.000 0.959 466 G HN 0.880 nan 8.290 nan 0.000 0.478 467 G N -1.099 107.638 108.800 -0.105 0.000 2.481 467 G HA2 0.581 4.442 3.960 -0.165 0.000 0.315 467 G HA3 0.581 4.442 3.960 -0.165 0.000 0.315 467 G C -1.454 173.593 174.900 0.245 0.000 1.231 467 G CA -0.474 44.639 45.100 0.021 0.000 0.968 467 G HN 0.345 nan 8.290 nan 0.000 0.482 468 Y N 0.543 120.805 120.300 -0.062 0.000 2.545 468 Y HA 0.472 4.923 4.550 -0.165 0.000 0.324 468 Y C 1.495 177.382 175.900 -0.022 0.000 1.220 468 Y CA -1.213 56.858 58.100 -0.048 0.000 1.290 468 Y CB 1.184 39.615 38.460 -0.048 0.000 1.355 468 Y HN 0.827 nan 8.280 nan 0.000 0.516 469 K N -0.617 119.847 120.400 0.107 0.000 1.779 469 K HA -0.326 3.895 4.320 -0.165 0.000 0.128 469 K C 0.541 177.147 176.600 0.010 0.000 1.288 469 K CA 1.845 58.155 56.287 0.038 0.000 0.398 469 K CB -1.166 31.364 32.500 0.051 0.000 0.609 469 K HN 0.608 nan 8.250 nan 0.000 0.874 470 M N 1.258 120.850 119.600 -0.014 0.000 2.608 470 M HA 0.045 4.426 4.480 -0.165 0.000 0.224 470 M C 0.588 176.931 176.300 0.072 0.000 1.204 470 M CA 0.371 55.648 55.300 -0.038 0.000 0.984 470 M CB 0.176 32.670 32.600 -0.177 0.000 1.691 470 M HN 0.306 nan 8.290 nan 0.000 0.469 471 S N 0.274 116.048 115.700 0.123 0.000 2.577 471 S HA 0.351 4.722 4.470 -0.165 0.000 0.219 471 S C 0.864 175.491 174.600 0.044 0.000 0.962 471 S CA 0.424 58.711 58.200 0.146 0.000 0.921 471 S CB 0.175 63.462 63.200 0.145 0.000 0.789 471 S HN 0.830 nan 8.310 nan 0.000 0.497 472 G N 1.362 110.178 108.800 0.026 0.000 2.548 472 G HA2 -0.128 3.733 3.960 -0.165 0.000 0.208 472 G HA3 -0.128 3.733 3.960 -0.165 0.000 0.208 472 G C -0.412 174.467 174.900 -0.035 0.000 1.308 472 G CA -0.495 44.600 45.100 -0.007 0.000 0.924 472 G HN 0.699 nan 8.290 nan 0.000 0.540 473 S N -0.833 114.836 115.700 -0.052 0.000 2.745 473 S HA 0.998 5.369 4.470 -0.165 0.000 0.306 473 S C 0.775 175.325 174.600 -0.083 0.000 1.137 473 S CA 0.470 58.626 58.200 -0.073 0.000 0.900 473 S CB 1.237 64.394 63.200 -0.071 0.000 1.176 473 S HN 2.925 nan 8.310 nan 0.000 0.520 474 G N 0.621 109.369 108.800 -0.087 0.000 2.880 474 G HA2 0.078 3.939 3.960 -0.165 0.000 0.617 474 G HA3 0.078 3.939 3.960 -0.165 0.000 0.617 474 G C -1.097 173.746 174.900 -0.095 0.000 1.493 474 G CA -0.261 44.789 45.100 -0.082 0.000 0.916 474 G HN 0.925 nan 8.290 nan 0.000 0.553 475 Q N -0.062 119.695 119.800 -0.071 0.000 2.496 475 Q HA 0.787 5.028 4.340 -0.165 0.000 0.286 475 Q C -0.543 175.440 176.000 -0.029 0.000 1.103 475 Q CA -0.870 54.884 55.803 -0.081 0.000 0.813 475 Q CB 1.966 30.638 28.738 -0.110 0.000 1.444 475 Q HN 0.750 nan 8.270 nan 0.000 0.443 476 E N 0.628 120.808 120.200 -0.033 0.000 2.288 476 E HA 0.662 4.913 4.350 -0.165 0.000 0.268 476 E C -0.359 176.188 176.600 -0.088 0.000 0.885 476 E CA -0.792 55.578 56.400 -0.051 0.000 0.767 476 E CB 2.082 31.709 29.700 -0.122 0.000 1.220 476 E HN 0.541 nan 8.360 nan 0.000 0.427 477 L N -0.122 121.087 121.223 -0.024 0.000 0.640 477 L HA -0.291 3.950 4.340 -0.165 0.000 0.356 477 L C 0.779 177.729 176.870 0.133 0.000 0.995 477 L CA 0.832 55.682 54.840 0.017 0.000 1.223 477 L CB -1.430 40.474 42.059 -0.260 0.000 0.095 477 L HN 0.999 nan 8.230 nan 0.000 0.099 478 G N -0.143 108.680 108.800 0.039 0.000 2.641 478 G HA2 -0.315 3.546 3.960 -0.165 0.000 0.254 478 G HA3 -0.315 3.546 3.960 -0.165 0.000 0.254 478 G C 0.371 175.424 174.900 0.255 0.000 1.315 478 G CA 0.961 46.206 45.100 0.242 0.000 0.907 478 G HN 1.160 nan 8.290 nan 0.000 0.572 479 E N -1.033 119.226 120.200 0.098 0.000 2.230 479 E HA 0.028 4.279 4.350 -0.165 0.000 0.192 479 E C 2.174 178.567 176.600 -0.346 0.000 0.987 479 E CA 0.966 57.120 56.400 -0.410 0.000 0.841 479 E CB -0.046 29.431 29.700 -0.372 0.000 0.783 479 E HN 0.628 nan 8.360 nan 0.000 0.481 480 Y N 0.181 120.435 120.300 -0.077 0.000 2.256 480 Y HA -0.083 4.368 4.550 -0.165 0.000 0.288 480 Y C 2.447 178.301 175.900 -0.078 0.000 1.155 480 Y CA 1.187 59.253 58.100 -0.056 0.000 1.203 480 Y CB -0.716 37.733 38.460 -0.018 0.000 0.980 480 Y HN 0.164 nan 8.280 nan 0.000 0.530 481 G N 0.210 109.074 108.800 0.107 0.000 2.450 481 G HA2 -0.211 3.650 3.960 -0.165 0.000 0.220 481 G HA3 -0.211 3.650 3.960 -0.165 0.000 0.220 481 G C 1.537 176.452 174.900 0.025 0.000 1.130 481 G CA 0.947 46.108 45.100 0.101 0.000 0.760 481 G HN 0.401 nan 8.290 nan 0.000 0.557 482 L N -0.318 120.773 121.223 -0.219 0.000 2.362 482 L HA -0.050 4.191 4.340 -0.165 0.000 0.219 482 L C 2.925 179.625 176.870 -0.283 0.000 1.134 482 L CA 0.669 55.256 54.840 -0.421 0.000 0.807 482 L CB -0.390 40.948 42.059 -1.202 0.000 0.927 482 L HN 0.282 nan 8.230 nan 0.000 0.447 483 Q N 0.364 120.065 119.800 -0.165 0.000 2.046 483 Q HA -0.101 4.140 4.340 -0.165 0.000 0.200 483 Q C 2.404 178.364 176.000 -0.067 0.000 0.975 483 Q CA 1.741 57.512 55.803 -0.053 0.000 0.836 483 Q CB -0.230 28.506 28.738 -0.003 0.000 0.896 483 Q HN 0.521 nan 8.270 nan 0.000 0.428 484 A N -0.780 121.978 122.820 -0.103 0.000 2.168 484 A HA -0.085 4.137 4.320 -0.165 0.000 0.215 484 A C 0.837 178.210 177.584 -0.353 0.000 1.152 484 A CA 0.730 52.631 52.037 -0.226 0.000 0.716 484 A CB -0.251 18.573 19.000 -0.293 0.000 0.794 484 A HN 0.429 nan 8.150 nan 0.000 0.465 485 Y N -0.764 119.493 120.300 -0.073 0.000 2.507 485 Y HA 0.206 4.658 4.550 -0.165 0.000 0.254 485 Y C 0.437 176.323 175.900 -0.023 0.000 1.171 485 Y CA 0.101 58.168 58.100 -0.054 0.000 1.238 485 Y CB 0.692 39.110 38.460 -0.070 0.000 1.148 485 Y HN 0.084 nan 8.280 nan 0.000 0.525 486 T N 0.134 114.730 114.554 0.069 0.000 2.863 486 T HA 0.309 4.560 4.350 -0.165 0.000 0.285 486 T C -1.015 173.698 174.700 0.022 0.000 1.009 486 T CA -0.667 61.480 62.100 0.079 0.000 0.989 486 T CB 1.892 70.822 68.868 0.103 0.000 1.004 486 T HN -0.105 nan 8.240 nan 0.000 0.455 487 E N 1.693 121.925 120.200 0.054 0.000 2.197 487 E HA 0.493 4.744 4.350 -0.165 0.000 0.281 487 E C -0.975 175.641 176.600 0.027 0.000 0.995 487 E CA -0.440 55.978 56.400 0.031 0.000 0.808 487 E CB 0.949 30.688 29.700 0.065 0.000 1.093 487 E HN 0.292 nan 8.360 nan 0.000 0.394 488 V N 5.261 125.163 119.914 -0.020 0.000 2.406 488 V HA 0.287 4.308 4.120 -0.165 0.000 0.272 488 V C 0.083 176.201 176.094 0.038 0.000 1.043 488 V CA -0.487 61.818 62.300 0.009 0.000 0.915 488 V CB 1.128 32.914 31.823 -0.061 0.000 0.988 488 V HN 0.538 nan 8.190 nan 0.000 0.466 489 K N 3.237 123.680 120.400 0.072 0.000 2.323 489 K HA 0.504 4.725 4.320 -0.165 0.000 0.259 489 K C -0.573 176.000 176.600 -0.046 0.000 0.947 489 K CA -0.376 55.917 56.287 0.011 0.000 0.819 489 K CB 1.503 34.015 32.500 0.020 0.000 1.109 489 K HN 0.678 nan 8.250 nan 0.000 0.429 490 T N 3.035 117.529 114.554 -0.099 0.000 2.767 490 T HA 0.286 4.537 4.350 -0.165 0.000 0.288 490 T C -0.740 173.778 174.700 -0.303 0.000 0.963 490 T CA -0.491 61.496 62.100 -0.188 0.000 1.019 490 T CB 1.084 69.866 68.868 -0.143 0.000 0.923 490 T HN 0.292 nan 8.240 nan 0.000 0.468 491 V N 4.167 123.734 119.914 -0.579 0.000 2.378 491 V HA 0.419 4.440 4.120 -0.165 0.000 0.288 491 V C 0.169 175.894 176.094 -0.615 0.000 1.016 491 V CA -0.732 61.169 62.300 -0.665 0.000 0.840 491 V CB 1.698 32.922 31.823 -0.999 0.000 0.994 491 V HN 0.925 nan 8.190 nan 0.000 0.431 492 T N 4.828 119.195 114.554 -0.313 0.000 2.842 492 T HA 0.511 4.762 4.350 -0.165 0.000 0.308 492 T C -0.281 174.415 174.700 -0.007 0.000 1.041 492 T CA -0.294 61.702 62.100 -0.174 0.000 0.964 492 T CB 1.185 69.949 68.868 -0.174 0.000 0.972 492 T HN 0.366 nan 8.240 nan 0.000 0.460 493 V N 3.854 123.825 119.914 0.096 0.000 2.435 493 V HA 0.444 4.465 4.120 -0.165 0.000 0.290 493 V C 0.495 176.774 176.094 0.309 0.000 1.030 493 V CA -1.226 61.198 62.300 0.205 0.000 0.881 493 V CB 1.559 33.531 31.823 0.248 0.000 0.983 493 V HN 0.711 nan 8.190 nan 0.000 0.445 494 K N 3.520 124.070 120.400 0.250 0.000 2.412 494 K HA 0.396 4.617 4.320 -0.165 0.000 0.281 494 K C -0.412 176.186 176.600 -0.003 0.000 1.027 494 K CA -0.193 56.132 56.287 0.063 0.000 0.989 494 K CB 0.796 33.323 32.500 0.045 0.000 0.935 494 K HN 0.721 nan 8.250 nan 0.000 0.475 495 V N 2.193 122.038 119.914 -0.114 0.000 2.919 495 V HA 0.402 4.424 4.120 -0.165 0.000 0.316 495 V C -2.071 173.958 176.094 -0.108 0.000 1.077 495 V CA -1.944 60.321 62.300 -0.059 0.000 0.977 495 V CB 1.334 33.147 31.823 -0.016 0.000 1.039 495 V HN 0.681 nan 8.190 nan 0.000 0.441 496 P HA -0.102 nan 4.420 nan 0.000 0.215 496 P C 0.105 177.357 177.300 -0.079 0.000 1.157 496 P CA 1.401 64.460 63.100 -0.068 0.000 0.874 496 P CB 0.125 31.797 31.700 -0.047 0.000 0.790 497 Q N -1.431 118.325 119.800 -0.073 0.000 2.443 497 Q HA 0.156 4.397 4.340 -0.165 0.000 0.241 497 Q C -1.216 174.753 176.000 -0.052 0.000 0.880 497 Q CA -0.681 55.082 55.803 -0.066 0.000 0.974 497 Q CB 1.220 29.929 28.738 -0.049 0.000 1.482 497 Q HN -0.153 nan 8.270 nan 0.000 0.448 498 K N 3.442 123.815 120.400 -0.045 0.000 2.270 498 K HA 0.325 4.546 4.320 -0.165 0.000 0.276 498 K C -0.906 175.688 176.600 -0.011 0.000 1.023 498 K CA -0.023 56.254 56.287 -0.016 0.000 0.955 498 K CB 0.694 33.204 32.500 0.018 0.000 0.975 498 K HN 0.627 nan 8.250 nan 0.000 0.471 499 N N 1.117 119.811 118.700 -0.010 0.000 2.229 499 N HA 0.114 4.755 4.740 -0.165 0.000 0.298 499 N C -0.766 174.743 175.510 -0.002 0.000 1.114 499 N CA -0.499 52.546 53.050 -0.009 0.000 0.776 499 N CB 2.001 40.477 38.487 -0.019 0.000 1.501 499 N HN 0.728 nan 8.380 nan 0.000 0.474 500 S N 0.000 115.701 115.700 0.002 0.000 2.498 500 S HA 0.000 4.371 4.470 -0.165 0.000 0.327 500 S CA 0.000 58.203 58.200 0.005 0.000 1.107 500 S CB 0.000 63.204 63.200 0.007 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517