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 2du4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFDPQKYRE LAEKDFEAAW KAGKEILAER SPNELYPRVG FSFGKEHPLF DATA SEQUENCE ATIQRLREAY LSIGFSEVVN PLIVEDVHVK KQFGREALAV LDRCFYLATL DATA SEQUENCE PKXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX FKELKPISST LTLRSHMTTG WFITLSHIAD DATA SEQUENCE KLPLPIKLFS IDRCFRREQG EDATRLYTYF SASCVLVDEE LSVDDGKAVA DATA SEQUENCE EALLRQFGFE NFRFRKDEKR SKYYIPDTQT EVFAFHPKLV GSSTKYSDGW DATA SEQUENCE IEIATFGIYS PTALAEYDIP YPVMNLGLGV ERLAMILYGY DDVRKMVYPQ DATA SEQUENCE IHGEIKLSDL DIAREIKVKE VPQTAVGLKI AQSIVETAEK HASEPSPCSF DATA SEQUENCE LAFEGEMMGR NVRVYVVEEE ENTKLCGPAY ANEVVVYKGD IYGIPKTKKW DATA SEQUENCE RSFFEEGVPT GIRYIDGFAY YAARKVEEAA MREQEEVKVK ARIVENLSDI DATA SEQUENCE NLYIHENVRR YILWKKGKID VRGPLFVTVK AEIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 K N 0.695 121.124 120.400 0.048 0.000 2.118 2 K HA 0.827 5.149 4.320 0.003 0.000 0.240 2 K C -0.966 175.693 176.600 0.099 0.000 1.035 2 K CA -0.408 55.871 56.287 -0.013 0.000 0.899 2 K CB 0.546 32.980 32.500 -0.111 0.000 1.085 2 K HN 0.700 nan 8.250 nan 0.000 0.498 3 F N -2.518 117.437 119.950 0.009 0.000 2.869 3 F HA 0.398 4.927 4.527 0.002 0.000 0.325 3 F C -1.513 174.330 175.800 0.072 0.000 1.184 3 F CA -1.411 56.619 58.000 0.050 0.000 0.951 3 F CB 0.990 39.989 39.000 -0.001 0.000 1.421 3 F HN 0.494 nan 8.300 nan 0.000 0.501 4 D N 1.416 122.114 120.400 0.496 0.000 2.392 4 D HA 0.361 5.003 4.640 0.003 0.000 0.228 4 D C -2.091 174.472 176.300 0.438 0.000 1.074 4 D CA -1.783 52.402 54.000 0.308 0.000 0.838 4 D CB 2.145 43.079 40.800 0.223 0.000 1.067 4 D HN 0.165 nan 8.370 nan 0.000 0.511 5 P HA -0.187 nan 4.420 nan 0.000 0.214 5 P C 1.378 178.827 177.300 0.248 0.000 1.163 5 P CA 1.162 64.434 63.100 0.286 0.000 0.889 5 P CB 0.325 32.100 31.700 0.126 0.000 0.790 6 Q N -0.308 119.589 119.800 0.161 0.000 2.030 6 Q HA -0.264 4.078 4.340 0.003 0.000 0.204 6 Q C 2.212 178.284 176.000 0.121 0.000 0.986 6 Q CA 1.882 57.758 55.803 0.121 0.000 0.843 6 Q CB -0.343 28.443 28.738 0.080 0.000 0.904 6 Q HN -0.075 nan 8.270 nan 0.000 0.420 7 K N -0.244 120.229 120.400 0.122 0.000 2.044 7 K HA -0.203 4.119 4.320 0.003 0.000 0.210 7 K C 1.787 178.401 176.600 0.023 0.000 1.049 7 K CA 1.729 58.051 56.287 0.059 0.000 0.927 7 K CB -0.535 31.998 32.500 0.056 0.000 0.713 7 K HN 0.291 nan 8.250 nan 0.000 0.443 8 Y N 0.206 120.553 120.300 0.079 0.000 2.352 8 Y HA -0.055 4.497 4.550 0.003 0.000 0.292 8 Y C 2.131 178.056 175.900 0.041 0.000 1.136 8 Y CA 1.216 59.337 58.100 0.034 0.000 1.227 8 Y CB 0.171 38.632 38.460 0.003 0.000 0.991 8 Y HN 0.043 nan 8.280 nan 0.000 0.545 9 R N 0.165 120.783 120.500 0.198 0.000 2.075 9 R HA -0.128 4.214 4.340 0.003 0.000 0.226 9 R C 2.209 178.567 176.300 0.097 0.000 1.114 9 R CA 1.541 57.730 56.100 0.148 0.000 0.972 9 R CB -0.263 30.114 30.300 0.128 0.000 0.869 9 R HN 0.541 nan 8.270 nan 0.000 0.437 10 E N 0.800 121.041 120.200 0.067 0.000 2.274 10 E HA -0.167 4.185 4.350 0.003 0.000 0.194 10 E C 1.848 178.458 176.600 0.017 0.000 0.996 10 E CA 0.856 57.279 56.400 0.039 0.000 0.840 10 E CB -0.077 29.641 29.700 0.029 0.000 0.772 10 E HN 0.211 nan 8.360 nan 0.000 0.491 11 L N 0.670 121.885 121.223 -0.014 0.000 2.307 11 L HA 0.287 4.629 4.340 0.003 0.000 0.211 11 L C 2.258 179.124 176.870 -0.007 0.000 1.099 11 L CA 1.460 56.271 54.840 -0.048 0.000 0.816 11 L CB -0.055 41.911 42.059 -0.154 0.000 0.952 11 L HN 0.109 nan 8.230 nan 0.000 0.455 12 A N -0.585 122.257 122.820 0.036 0.000 1.970 12 A HA -0.143 4.179 4.320 0.003 0.000 0.216 12 A C 2.268 179.957 177.584 0.175 0.000 1.170 12 A CA 1.254 53.350 52.037 0.099 0.000 0.645 12 A CB -0.616 18.472 19.000 0.146 0.000 0.816 12 A HN 0.603 nan 8.150 nan 0.000 0.447 13 E N -0.256 120.018 120.200 0.124 0.000 2.204 13 E HA -0.191 4.161 4.350 0.003 0.000 0.194 13 E C 1.323 177.972 176.600 0.082 0.000 0.989 13 E CA 1.026 57.488 56.400 0.105 0.000 0.824 13 E CB 0.049 29.793 29.700 0.074 0.000 0.756 13 E HN 0.369 nan 8.360 nan 0.000 0.477 14 K N 0.302 120.742 120.400 0.067 0.000 2.172 14 K HA 0.021 4.343 4.320 0.003 0.000 0.203 14 K C 0.541 177.178 176.600 0.061 0.000 1.040 14 K CA 0.571 56.887 56.287 0.049 0.000 0.974 14 K CB 0.037 32.553 32.500 0.027 0.000 0.857 14 K HN -0.005 nan 8.250 nan 0.000 0.464 15 D N 0.385 120.822 120.400 0.062 0.000 2.412 15 D HA 0.093 4.734 4.640 0.003 0.000 0.276 15 D C 0.440 176.799 176.300 0.099 0.000 1.196 15 D CA -0.531 53.511 54.000 0.071 0.000 0.905 15 D CB -0.094 40.725 40.800 0.032 0.000 1.081 15 D HN -0.125 nan 8.370 nan 0.000 0.502 16 F N 2.593 122.555 119.950 0.019 0.000 2.091 16 F HA -0.187 4.341 4.527 0.003 0.000 0.299 16 F C 1.876 177.719 175.800 0.073 0.000 1.103 16 F CA 1.538 59.558 58.000 0.033 0.000 1.228 16 F CB 0.395 39.386 39.000 -0.016 0.000 0.984 16 F HN 0.237 nan 8.300 nan 0.000 0.477 17 E N 0.597 120.917 120.200 0.201 0.000 2.130 17 E HA -0.246 4.106 4.350 0.003 0.000 0.196 17 E C 2.356 179.013 176.600 0.095 0.000 0.998 17 E CA 1.169 57.661 56.400 0.153 0.000 0.806 17 E CB -0.786 29.012 29.700 0.163 0.000 0.738 17 E HN 0.543 nan 8.360 nan 0.000 0.459 18 A N 1.432 124.275 122.820 0.037 0.000 1.858 18 A HA -0.093 4.229 4.320 0.003 0.000 0.216 18 A C 2.462 180.031 177.584 -0.025 0.000 1.190 18 A CA 2.211 54.253 52.037 0.009 0.000 0.617 18 A CB -0.773 18.219 19.000 -0.013 0.000 0.827 18 A HN 0.283 nan 8.150 nan 0.000 0.443 19 A N -1.341 121.432 122.820 -0.079 0.000 1.859 19 A HA -0.230 4.092 4.320 0.003 0.000 0.217 19 A C 1.979 179.584 177.584 0.035 0.000 1.198 19 A CA 1.869 53.863 52.037 -0.071 0.000 0.629 19 A CB -1.194 17.745 19.000 -0.101 0.000 0.830 19 A HN 0.833 nan 8.150 nan 0.000 0.446 20 W N 0.555 121.640 121.300 -0.358 0.000 2.298 20 W HA -0.262 4.400 4.660 0.003 0.000 0.328 20 W C 2.372 178.809 176.519 -0.135 0.000 1.259 20 W CA 2.558 59.712 57.345 -0.318 0.000 1.251 20 W CB -0.391 28.809 29.460 -0.432 0.000 1.161 20 W HN 0.327 nan 8.180 nan 0.000 0.466 21 K N -0.292 120.138 120.400 0.050 0.000 2.211 21 K HA -0.172 4.150 4.320 0.003 0.000 0.204 21 K C 1.952 178.483 176.600 -0.114 0.000 1.047 21 K CA 1.483 57.713 56.287 -0.095 0.000 0.935 21 K CB -0.407 32.122 32.500 0.048 0.000 0.728 21 K HN 0.185 nan 8.250 nan 0.000 0.452 22 A N 0.245 123.037 122.820 -0.047 0.000 2.067 22 A HA 0.057 4.379 4.320 0.003 0.000 0.217 22 A C 2.210 179.801 177.584 0.012 0.000 1.156 22 A CA 1.108 53.143 52.037 -0.004 0.000 0.683 22 A CB -0.686 18.321 19.000 0.012 0.000 0.808 22 A HN 0.484 nan 8.150 nan 0.000 0.455 23 G N 0.707 109.466 108.800 -0.067 0.000 2.503 23 G HA2 -0.324 3.638 3.960 0.003 0.000 0.221 23 G HA3 -0.324 3.638 3.960 0.003 0.000 0.221 23 G C 1.533 176.317 174.900 -0.194 0.000 1.131 23 G CA 1.213 46.184 45.100 -0.215 0.000 0.756 23 G HN 0.607 nan 8.290 nan 0.000 0.572 24 K N 0.920 121.212 120.400 -0.180 0.000 2.228 24 K HA -0.199 4.123 4.320 0.003 0.000 0.205 24 K C 2.421 178.977 176.600 -0.072 0.000 1.045 24 K CA 1.568 57.773 56.287 -0.135 0.000 0.931 24 K CB -0.219 32.204 32.500 -0.129 0.000 0.727 24 K HN 0.776 nan 8.250 nan 0.000 0.458 25 E N 1.476 121.652 120.200 -0.040 0.000 2.204 25 E HA -0.188 4.164 4.350 0.003 0.000 0.195 25 E C 1.999 178.606 176.600 0.011 0.000 0.990 25 E CA 1.222 57.623 56.400 0.003 0.000 0.821 25 E CB -0.631 29.095 29.700 0.044 0.000 0.750 25 E HN 0.588 nan 8.360 nan 0.000 0.477 26 I N -0.373 120.187 120.570 -0.017 0.000 3.111 26 I HA 0.096 4.267 4.170 0.003 0.000 0.272 26 I C 0.512 176.637 176.117 0.013 0.000 1.268 26 I CA -0.115 61.196 61.300 0.019 0.000 1.467 26 I CB -0.082 37.920 38.000 0.004 0.000 1.087 26 I HN -0.042 nan 8.210 nan 0.000 0.467 27 L N 2.551 123.764 121.223 -0.016 0.000 2.439 27 L HA 0.419 4.761 4.340 0.003 0.000 0.269 27 L C 0.791 177.664 176.870 0.006 0.000 1.179 27 L CA -0.435 54.399 54.840 -0.010 0.000 0.828 27 L CB 0.696 42.737 42.059 -0.030 0.000 1.106 27 L HN 0.195 nan 8.230 nan 0.000 0.467 28 A N 2.847 125.675 122.820 0.013 0.000 2.363 28 A HA 0.292 4.613 4.320 0.003 0.000 0.270 28 A C -0.142 177.450 177.584 0.015 0.000 1.121 28 A CA -0.406 51.641 52.037 0.016 0.000 0.800 28 A CB 0.131 19.142 19.000 0.018 0.000 1.052 28 A HN 0.766 nan 8.150 nan 0.000 0.493 29 E N 1.986 122.196 120.200 0.016 0.000 2.115 29 E HA 0.269 4.620 4.350 0.003 0.000 0.282 29 E C -0.501 176.111 176.600 0.020 0.000 0.987 29 E CA -0.668 55.744 56.400 0.019 0.000 0.797 29 E CB 0.915 30.628 29.700 0.022 0.000 1.086 29 E HN 0.456 nan 8.360 nan 0.000 0.397 30 R N 1.577 122.090 120.500 0.022 0.000 2.349 30 R HA 0.214 4.556 4.340 0.003 0.000 0.299 30 R C 0.181 176.488 176.300 0.013 0.000 1.027 30 R CA -0.466 55.643 56.100 0.015 0.000 0.958 30 R CB 1.229 31.539 30.300 0.017 0.000 1.047 30 R HN 0.564 nan 8.270 nan 0.000 0.468 31 S N 2.717 118.410 115.700 -0.011 0.000 2.592 31 S HA 0.188 4.659 4.470 0.003 0.000 0.271 31 S C -1.202 173.343 174.600 -0.092 0.000 1.326 31 S CA -1.034 57.140 58.200 -0.042 0.000 1.024 31 S CB 1.267 64.433 63.200 -0.057 0.000 0.921 31 S HN 0.402 nan 8.310 nan 0.000 0.527 32 P HA -0.221 nan 4.420 nan 0.000 0.219 32 P C 0.481 177.684 177.300 -0.161 0.000 1.153 32 P CA 1.574 64.532 63.100 -0.238 0.000 0.865 32 P CB -0.201 31.125 31.700 -0.624 0.000 0.788 33 N N -0.250 118.356 118.700 -0.156 0.000 2.449 33 N HA -0.015 4.727 4.740 0.003 0.000 0.191 33 N C 0.905 176.364 175.510 -0.084 0.000 1.161 33 N CA 0.498 53.477 53.050 -0.118 0.000 0.863 33 N CB -0.060 38.365 38.487 -0.104 0.000 0.980 33 N HN 0.495 nan 8.380 nan 0.000 0.458 34 E N -0.070 120.092 120.200 -0.064 0.000 2.548 34 E HA 0.157 4.508 4.350 0.003 0.000 0.206 34 E C -0.532 176.064 176.600 -0.007 0.000 1.005 34 E CA -0.199 56.179 56.400 -0.037 0.000 0.951 34 E CB 0.675 30.358 29.700 -0.029 0.000 1.035 34 E HN 0.028 nan 8.360 nan 0.000 0.470 35 L N 1.332 122.551 121.223 -0.006 0.000 2.295 35 L HA 0.236 4.577 4.340 0.003 0.000 0.285 35 L C -0.232 176.674 176.870 0.060 0.000 1.035 35 L CA -0.817 54.049 54.840 0.043 0.000 0.806 35 L CB 0.257 42.341 42.059 0.042 0.000 1.214 35 L HN 0.080 nan 8.230 nan 0.000 0.426 36 Y N 6.098 126.401 120.300 0.005 0.000 2.805 36 Y HA 0.033 4.584 4.550 0.003 0.000 0.337 36 Y C -1.156 174.749 175.900 0.009 0.000 1.252 36 Y CA -0.563 57.544 58.100 0.012 0.000 1.515 36 Y CB 0.710 39.188 38.460 0.030 0.000 1.305 36 Y HN 0.556 nan 8.280 nan 0.000 0.600 37 P HA 0.032 nan 4.420 nan 0.000 0.249 37 P C 0.638 177.657 177.300 -0.468 0.000 1.229 37 P CA 0.748 63.253 63.100 -0.992 0.000 0.788 37 P CB 0.206 31.453 31.700 -0.755 0.000 1.072 38 R N 0.415 120.763 120.500 -0.254 0.000 2.328 38 R HA 0.038 4.380 4.340 0.003 0.000 0.207 38 R C 0.821 177.036 176.300 -0.142 0.000 1.056 38 R CA 0.451 56.443 56.100 -0.179 0.000 1.016 38 R CB -0.215 30.001 30.300 -0.140 0.000 0.872 38 R HN 0.201 nan 8.270 nan 0.000 0.471 39 V N -3.433 116.412 119.914 -0.116 0.000 2.769 39 V HA 0.952 5.073 4.120 0.003 0.000 0.312 39 V C -0.137 175.944 176.094 -0.022 0.000 1.061 39 V CA -0.834 61.427 62.300 -0.066 0.000 0.931 39 V CB 1.977 33.793 31.823 -0.012 0.000 1.010 39 V HN 0.066 nan 8.190 nan 0.000 0.433 40 G N 1.700 110.471 108.800 -0.048 0.000 2.633 40 G HA2 0.573 4.535 3.960 0.003 0.000 0.299 40 G HA3 0.573 4.535 3.960 0.003 0.000 0.299 40 G C -1.596 173.301 174.900 -0.006 0.000 1.501 40 G CA -0.716 44.421 45.100 0.062 0.000 0.887 40 G HN 0.642 nan 8.290 nan 0.000 0.561 41 F N 0.573 120.574 119.950 0.085 0.000 2.370 41 F HA 0.788 5.317 4.527 0.003 0.000 0.319 41 F C 1.082 176.945 175.800 0.105 0.000 1.129 41 F CA 0.009 58.058 58.000 0.082 0.000 1.109 41 F CB 2.186 41.244 39.000 0.097 0.000 1.262 41 F HN 0.507 nan 8.300 nan 0.000 0.534 42 S N 0.244 116.117 115.700 0.289 0.000 2.732 42 S HA 0.849 5.321 4.470 0.003 0.000 0.293 42 S C -1.613 173.135 174.600 0.246 0.000 1.159 42 S CA -0.546 57.752 58.200 0.164 0.000 0.847 42 S CB 1.340 64.512 63.200 -0.047 0.000 1.169 42 S HN 0.451 nan 8.310 nan 0.000 0.501 43 F N -1.097 118.882 119.950 0.049 0.000 2.678 43 F HA 0.739 5.267 4.527 0.003 0.000 0.308 43 F C -0.160 175.653 175.800 0.021 0.000 1.118 43 F CA -1.024 56.998 58.000 0.037 0.000 0.959 43 F CB 0.504 39.525 39.000 0.035 0.000 1.305 43 F HN 0.654 nan 8.300 nan 0.000 0.443 44 G N 2.191 111.032 108.800 0.069 0.000 2.403 44 G HA2 0.483 4.444 3.960 0.003 0.000 0.259 44 G HA3 0.483 4.444 3.960 0.003 0.000 0.259 44 G C -0.943 174.014 174.900 0.095 0.000 1.244 44 G CA -0.777 44.325 45.100 0.003 0.000 0.849 44 G HN 0.734 nan 8.290 nan 0.000 0.532 45 K N 0.563 120.969 120.400 0.011 0.000 2.106 45 K HA 0.403 4.725 4.320 0.003 0.000 0.246 45 K C 0.207 176.850 176.600 0.071 0.000 0.987 45 K CA -0.555 55.784 56.287 0.086 0.000 0.904 45 K CB 1.517 34.039 32.500 0.036 0.000 1.071 45 K HN 0.775 nan 8.250 nan 0.000 0.453 46 E N 0.188 120.434 120.200 0.076 0.000 2.244 46 E HA 0.171 4.523 4.350 0.003 0.000 0.266 46 E C -1.164 175.474 176.600 0.062 0.000 0.914 46 E CA -0.862 55.583 56.400 0.074 0.000 0.794 46 E CB 1.387 31.127 29.700 0.068 0.000 1.210 46 E HN 0.600 nan 8.360 nan 0.000 0.414 47 H N 2.555 121.632 119.070 0.011 0.000 2.610 47 H HA 0.139 4.696 4.556 0.003 0.000 0.336 47 H C -1.522 173.672 175.328 -0.224 0.000 1.087 47 H CA -1.610 54.404 56.048 -0.056 0.000 1.405 47 H CB 1.291 31.083 29.762 0.049 0.000 1.460 47 H HN 0.390 nan 8.280 nan 0.000 0.538 48 P HA -0.256 nan 4.420 nan 0.000 0.216 48 P C 1.726 178.752 177.300 -0.458 0.000 1.154 48 P CA 1.140 63.733 63.100 -0.845 0.000 0.865 48 P CB 0.391 31.564 31.700 -0.877 0.000 0.789 49 L N -1.560 119.570 121.223 -0.155 0.000 1.970 49 L HA -0.183 4.159 4.340 0.003 0.000 0.212 49 L C 2.806 179.434 176.870 -0.403 0.000 1.071 49 L CA 1.981 56.613 54.840 -0.346 0.000 0.751 49 L CB -0.811 40.822 42.059 -0.709 0.000 0.889 49 L HN -0.107 nan 8.230 nan 0.000 0.432 50 F N -0.617 119.243 119.950 -0.151 0.000 2.216 50 F HA -0.190 4.339 4.527 0.003 0.000 0.300 50 F C 2.530 178.283 175.800 -0.079 0.000 1.085 50 F CA 0.666 58.567 58.000 -0.164 0.000 1.326 50 F CB -0.540 38.373 39.000 -0.144 0.000 1.027 50 F HN 0.136 nan 8.300 nan 0.000 0.497 51 A N 0.203 123.064 122.820 0.067 0.000 1.858 51 A HA -0.190 4.131 4.320 0.003 0.000 0.216 51 A C 2.232 179.899 177.584 0.138 0.000 1.190 51 A CA 2.364 54.441 52.037 0.067 0.000 0.617 51 A CB -1.333 17.627 19.000 -0.067 0.000 0.827 51 A HN 0.310 nan 8.150 nan 0.000 0.443 52 T N 0.507 115.134 114.554 0.123 0.000 2.684 52 T HA -0.163 4.188 4.350 0.003 0.000 0.267 52 T C 1.789 176.588 174.700 0.165 0.000 1.036 52 T CA 1.705 63.934 62.100 0.215 0.000 1.148 52 T CB -0.508 68.444 68.868 0.140 0.000 0.863 52 T HN 0.406 nan 8.240 nan 0.000 0.436 53 I N 1.039 121.639 120.570 0.050 0.000 2.264 53 I HA -0.219 3.952 4.170 0.003 0.000 0.248 53 I C 2.758 178.976 176.117 0.168 0.000 1.111 53 I CA 1.279 62.624 61.300 0.076 0.000 1.382 53 I CB -0.312 37.678 38.000 -0.017 0.000 1.060 53 I HN 0.221 nan 8.210 nan 0.000 0.418 54 Q N 0.998 120.894 119.800 0.160 0.000 2.230 54 Q HA -0.135 4.206 4.340 0.003 0.000 0.202 54 Q C 2.109 178.205 176.000 0.159 0.000 0.963 54 Q CA 1.405 57.303 55.803 0.157 0.000 0.866 54 Q CB -0.039 28.774 28.738 0.125 0.000 0.931 54 Q HN 0.273 nan 8.270 nan 0.000 0.452 55 R N -0.908 119.705 120.500 0.188 0.000 2.062 55 R HA -0.017 4.325 4.340 0.003 0.000 0.229 55 R C 1.877 178.336 176.300 0.265 0.000 1.128 55 R CA 1.025 57.220 56.100 0.158 0.000 0.960 55 R CB -0.339 30.072 30.300 0.184 0.000 0.855 55 R HN 0.231 nan 8.270 nan 0.000 0.432 56 L N 1.173 122.657 121.223 0.436 0.000 2.042 56 L HA -0.170 4.172 4.340 0.003 0.000 0.210 56 L C 2.052 179.050 176.870 0.214 0.000 1.076 56 L CA 1.731 56.799 54.840 0.380 0.000 0.749 56 L CB -0.638 41.566 42.059 0.242 0.000 0.893 56 L HN 0.137 nan 8.230 nan 0.000 0.432 57 R N -0.522 120.114 120.500 0.227 0.000 2.083 57 R HA -0.184 4.158 4.340 0.003 0.000 0.237 57 R C 2.035 178.386 176.300 0.085 0.000 1.137 57 R CA 1.701 57.933 56.100 0.220 0.000 0.951 57 R CB -0.329 30.151 30.300 0.299 0.000 0.851 57 R HN 0.506 nan 8.270 nan 0.000 0.434 58 E N 0.442 120.693 120.200 0.086 0.000 2.150 58 E HA -0.139 4.212 4.350 0.003 0.000 0.193 58 E C 2.010 178.597 176.600 -0.021 0.000 0.985 58 E CA 0.964 57.386 56.400 0.037 0.000 0.814 58 E CB -0.083 29.627 29.700 0.016 0.000 0.752 58 E HN 0.360 nan 8.360 nan 0.000 0.466 59 A N 0.773 123.572 122.820 -0.035 0.000 1.858 59 A HA -0.196 4.126 4.320 0.003 0.000 0.216 59 A C 1.831 179.296 177.584 -0.198 0.000 1.190 59 A CA 1.296 53.277 52.037 -0.093 0.000 0.617 59 A CB -0.780 18.258 19.000 0.064 0.000 0.827 59 A HN 0.239 nan 8.150 nan 0.000 0.443 60 Y N -0.059 120.044 120.300 -0.327 0.000 2.242 60 Y HA -0.080 4.471 4.550 0.003 0.000 0.291 60 Y C 2.231 177.968 175.900 -0.272 0.000 1.137 60 Y CA 1.255 59.033 58.100 -0.536 0.000 1.181 60 Y CB -0.434 37.248 38.460 -1.296 0.000 0.989 60 Y HN 0.182 nan 8.280 nan 0.000 0.527 61 L N -0.624 120.561 121.223 -0.063 0.000 1.994 61 L HA -0.278 4.064 4.340 0.003 0.000 0.208 61 L C 2.618 179.557 176.870 0.114 0.000 1.071 61 L CA 1.866 56.778 54.840 0.121 0.000 0.745 61 L CB -0.909 41.239 42.059 0.148 0.000 0.892 61 L HN 0.282 nan 8.230 nan 0.000 0.431 62 S N 0.631 116.364 115.700 0.055 0.000 2.419 62 S HA -0.181 4.291 4.470 0.003 0.000 0.235 62 S C 1.540 176.179 174.600 0.065 0.000 1.019 62 S CA 1.266 59.492 58.200 0.043 0.000 0.982 62 S CB -0.848 62.354 63.200 0.003 0.000 0.789 62 S HN 0.607 nan 8.310 nan 0.000 0.490 63 I N -2.489 118.141 120.570 0.100 0.000 3.864 63 I HA 0.623 4.795 4.170 0.003 0.000 0.326 63 I C 1.162 177.461 176.117 0.303 0.000 1.444 63 I CA -0.074 61.322 61.300 0.161 0.000 1.195 63 I CB -0.693 37.379 38.000 0.120 0.000 1.124 63 I HN 0.308 nan 8.210 nan 0.000 0.407 64 G N 1.146 110.082 108.800 0.226 0.000 2.153 64 G HA2 -0.292 3.669 3.960 0.003 0.000 0.252 64 G HA3 -0.292 3.669 3.960 0.003 0.000 0.252 64 G C -0.164 174.790 174.900 0.090 0.000 0.994 64 G CA -0.077 45.108 45.100 0.142 0.000 0.698 64 G HN 0.411 nan 8.290 nan 0.000 0.521 65 F N 1.124 121.159 119.950 0.142 0.000 2.377 65 F HA 0.696 5.225 4.527 0.003 0.000 0.328 65 F C 0.920 176.949 175.800 0.383 0.000 1.094 65 F CA -0.519 57.621 58.000 0.233 0.000 1.093 65 F CB 1.891 41.056 39.000 0.276 0.000 1.214 65 F HN 0.008 nan 8.300 nan 0.000 0.518 66 S N 0.679 116.626 115.700 0.412 0.000 2.537 66 S HA 0.288 4.760 4.470 0.003 0.000 0.301 66 S C -0.582 174.014 174.600 -0.006 0.000 1.092 66 S CA -0.871 57.495 58.200 0.275 0.000 1.048 66 S CB 1.460 64.721 63.200 0.102 0.000 1.053 66 S HN 0.551 nan 8.310 nan 0.000 0.501 67 E N 0.957 121.025 120.200 -0.221 0.000 2.373 67 E HA 0.472 4.824 4.350 0.003 0.000 0.267 67 E C -1.214 175.190 176.600 -0.326 0.000 1.032 67 E CA -0.119 55.884 56.400 -0.662 0.000 0.889 67 E CB 0.747 30.175 29.700 -0.452 0.000 0.984 67 E HN 0.257 nan 8.360 nan 0.000 0.425 68 V N 3.361 123.062 119.914 -0.355 0.000 3.120 68 V HA 0.250 4.372 4.120 0.003 0.000 0.303 68 V C -1.162 174.795 176.094 -0.227 0.000 1.238 68 V CA -0.810 61.376 62.300 -0.190 0.000 1.008 68 V CB 2.534 34.328 31.823 -0.047 0.000 1.064 68 V HN 0.417 nan 8.190 nan 0.000 0.434 69 V N 4.579 124.378 119.914 -0.191 0.000 2.357 69 V HA 0.526 4.647 4.120 0.003 0.000 0.284 69 V C -0.059 175.886 176.094 -0.248 0.000 1.018 69 V CA -0.866 61.313 62.300 -0.200 0.000 0.841 69 V CB 1.442 33.184 31.823 -0.136 0.000 0.991 69 V HN 0.842 nan 8.190 nan 0.000 0.437 70 N N 4.541 123.032 118.700 -0.348 0.000 2.458 70 N HA 0.491 5.232 4.740 0.003 0.000 0.271 70 N C -2.565 172.790 175.510 -0.258 0.000 1.210 70 N CA -1.498 51.327 53.050 -0.375 0.000 0.978 70 N CB 0.824 38.941 38.487 -0.616 0.000 1.206 70 N HN 0.336 nan 8.380 nan 0.000 0.536 71 P HA 0.127 nan 4.420 nan 0.000 0.271 71 P C 0.511 177.717 177.300 -0.155 0.000 1.220 71 P CA -0.047 62.956 63.100 -0.162 0.000 0.768 71 P CB 0.949 32.558 31.700 -0.152 0.000 0.848 72 L N 3.450 124.603 121.223 -0.118 0.000 2.349 72 L HA 0.290 4.632 4.340 0.003 0.000 0.200 72 L C 0.624 177.440 176.870 -0.089 0.000 1.064 72 L CA 0.348 55.134 54.840 -0.089 0.000 0.821 72 L CB 0.203 42.225 42.059 -0.061 0.000 1.027 72 L HN 0.243 nan 8.230 nan 0.000 0.476 73 I N 2.141 122.652 120.570 -0.098 0.000 2.379 73 I HA 0.145 4.317 4.170 0.003 0.000 0.290 73 I C -0.702 175.373 176.117 -0.070 0.000 1.063 73 I CA -0.381 60.859 61.300 -0.100 0.000 1.351 73 I CB 0.900 38.844 38.000 -0.093 0.000 1.410 73 I HN -0.063 nan 8.210 nan 0.000 0.505 74 V N 2.873 122.753 119.914 -0.057 0.000 2.789 74 V HA 0.468 4.590 4.120 0.003 0.000 0.311 74 V C -0.180 175.955 176.094 0.068 0.000 1.073 74 V CA -1.084 61.214 62.300 -0.003 0.000 0.921 74 V CB 1.842 33.637 31.823 -0.046 0.000 1.009 74 V HN 0.439 nan 8.190 nan 0.000 0.426 75 E N 3.404 123.711 120.200 0.178 0.000 2.493 75 E HA -0.006 4.345 4.350 0.003 0.000 0.255 75 E C 0.726 177.428 176.600 0.168 0.000 0.999 75 E CA 0.533 57.031 56.400 0.162 0.000 0.934 75 E CB 0.992 30.788 29.700 0.160 0.000 0.940 75 E HN 0.986 nan 8.360 nan 0.000 0.473 76 D N 2.803 123.256 120.400 0.087 0.000 2.411 76 D HA -0.163 4.479 4.640 0.003 0.000 0.226 76 D C 1.376 177.717 176.300 0.068 0.000 0.988 76 D CA 0.333 54.373 54.000 0.066 0.000 0.938 76 D CB -0.215 40.631 40.800 0.076 0.000 0.883 76 D HN 0.258 nan 8.370 nan 0.000 0.525 77 V N 0.242 120.165 119.914 0.016 0.000 2.867 77 V HA -0.220 3.902 4.120 0.003 0.000 0.260 77 V C 1.794 177.815 176.094 -0.122 0.000 1.099 77 V CA 1.473 63.719 62.300 -0.090 0.000 1.122 77 V CB -0.673 31.033 31.823 -0.196 0.000 0.708 77 V HN 0.328 nan 8.190 nan 0.000 0.490 78 H N -0.832 118.289 119.070 0.085 0.000 2.470 78 H HA 0.080 4.637 4.556 0.003 0.000 0.289 78 H C 2.288 177.719 175.328 0.171 0.000 1.033 78 H CA 1.640 57.786 56.048 0.163 0.000 1.331 78 H CB 0.253 30.137 29.762 0.203 0.000 1.414 78 H HN 0.472 nan 8.280 nan 0.000 0.545 79 V N 1.466 121.513 119.914 0.221 0.000 2.453 79 V HA -0.163 3.958 4.120 0.003 0.000 0.247 79 V C 2.316 178.535 176.094 0.207 0.000 1.048 79 V CA 1.199 63.619 62.300 0.200 0.000 1.049 79 V CB -0.142 31.684 31.823 0.005 0.000 0.672 79 V HN 0.285 nan 8.190 nan 0.000 0.457 80 K N 0.807 121.273 120.400 0.111 0.000 2.057 80 K HA -0.149 4.172 4.320 0.003 0.000 0.207 80 K C 2.056 178.701 176.600 0.075 0.000 1.049 80 K CA 1.273 57.608 56.287 0.080 0.000 0.931 80 K CB -0.324 32.190 32.500 0.023 0.000 0.714 80 K HN 0.452 nan 8.250 nan 0.000 0.440 81 K N 0.913 121.337 120.400 0.040 0.000 2.217 81 K HA -0.092 4.229 4.320 0.003 0.000 0.202 81 K C 2.166 178.763 176.600 -0.005 0.000 1.051 81 K CA 1.005 57.272 56.287 -0.034 0.000 0.952 81 K CB 0.065 32.473 32.500 -0.154 0.000 0.736 81 K HN 0.229 nan 8.250 nan 0.000 0.453 82 Q N -1.079 118.783 119.800 0.103 0.000 2.373 82 Q HA 0.081 4.423 4.340 0.003 0.000 0.210 82 Q C 0.951 176.997 176.000 0.075 0.000 0.913 82 Q CA 0.647 56.463 55.803 0.021 0.000 0.911 82 Q CB 0.373 29.165 28.738 0.090 0.000 1.040 82 Q HN 0.207 nan 8.270 nan 0.000 0.521 83 F N -0.726 119.282 119.950 0.097 0.000 2.720 83 F HA 0.297 4.826 4.527 0.003 0.000 0.301 83 F C 1.521 177.381 175.800 0.100 0.000 1.103 83 F CA 0.562 58.651 58.000 0.149 0.000 1.291 83 F CB 0.696 39.786 39.000 0.151 0.000 1.086 83 F HN 0.140 nan 8.300 nan 0.000 0.592 84 G N 1.117 110.048 108.800 0.218 0.000 2.609 84 G HA2 -0.376 3.585 3.960 0.003 0.000 0.288 84 G HA3 -0.376 3.585 3.960 0.003 0.000 0.288 84 G C 1.314 176.289 174.900 0.125 0.000 1.211 84 G CA 0.483 45.661 45.100 0.130 0.000 0.963 84 G HN 0.255 nan 8.290 nan 0.000 0.541 85 R N 0.797 121.368 120.500 0.117 0.000 2.112 85 R HA 0.252 4.593 4.340 0.003 0.000 0.216 85 R C 2.437 178.802 176.300 0.108 0.000 1.080 85 R CA 0.976 57.131 56.100 0.091 0.000 0.996 85 R CB -0.281 30.062 30.300 0.071 0.000 0.902 85 R HN 0.636 nan 8.270 nan 0.000 0.449 86 E N 1.398 121.697 120.200 0.165 0.000 2.333 86 E HA -0.212 4.140 4.350 0.003 0.000 0.200 86 E C 1.667 178.333 176.600 0.109 0.000 1.010 86 E CA 0.825 57.335 56.400 0.183 0.000 0.841 86 E CB 0.008 29.904 29.700 0.327 0.000 0.757 86 E HN 0.371 nan 8.360 nan 0.000 0.508 87 A N 0.713 123.608 122.820 0.124 0.000 1.927 87 A HA -0.229 4.092 4.320 0.003 0.000 0.220 87 A C 1.980 179.521 177.584 -0.072 0.000 1.185 87 A CA 1.613 53.652 52.037 0.003 0.000 0.639 87 A CB -0.554 18.495 19.000 0.082 0.000 0.820 87 A HN 0.300 nan 8.150 nan 0.000 0.451 88 L N -0.913 120.301 121.223 -0.016 0.000 2.291 88 L HA 0.040 4.382 4.340 0.003 0.000 0.214 88 L C 2.673 179.522 176.870 -0.035 0.000 1.120 88 L CA 1.472 56.301 54.840 -0.018 0.000 0.799 88 L CB -0.623 41.437 42.059 0.001 0.000 0.925 88 L HN 0.359 nan 8.230 nan 0.000 0.446 89 A N -1.255 121.540 122.820 -0.042 0.000 2.132 89 A HA 0.087 4.409 4.320 0.003 0.000 0.213 89 A C 2.204 179.733 177.584 -0.091 0.000 1.154 89 A CA 0.671 52.685 52.037 -0.039 0.000 0.753 89 A CB -0.297 18.703 19.000 -0.001 0.000 0.826 89 A HN 0.176 nan 8.150 nan 0.000 0.469 90 V N -0.366 119.434 119.914 -0.190 0.000 2.725 90 V HA -0.044 4.077 4.120 0.003 0.000 0.247 90 V C 2.113 178.066 176.094 -0.235 0.000 1.058 90 V CA 1.173 63.284 62.300 -0.314 0.000 1.080 90 V CB -0.377 30.984 31.823 -0.770 0.000 0.713 90 V HN 0.552 nan 8.190 nan 0.000 0.465 91 L N -0.404 120.723 121.223 -0.160 0.000 2.554 91 L HA 0.016 4.358 4.340 0.003 0.000 0.226 91 L C 1.879 178.737 176.870 -0.019 0.000 1.137 91 L CA 0.686 55.479 54.840 -0.079 0.000 0.863 91 L CB -0.332 41.742 42.059 0.026 0.000 0.985 91 L HN 0.285 nan 8.230 nan 0.000 0.451 92 D N 0.817 121.187 120.400 -0.050 0.000 2.234 92 D HA -0.080 4.561 4.640 0.003 0.000 0.205 92 D C 1.943 178.184 176.300 -0.097 0.000 0.962 92 D CA 0.711 54.682 54.000 -0.048 0.000 0.855 92 D CB 0.268 41.043 40.800 -0.042 0.000 0.951 92 D HN 0.463 nan 8.370 nan 0.000 0.500 93 R N -0.637 119.796 120.500 -0.113 0.000 2.317 93 R HA 0.210 4.552 4.340 0.003 0.000 0.208 93 R C 0.759 176.942 176.300 -0.195 0.000 0.914 93 R CA -0.053 55.968 56.100 -0.132 0.000 1.060 93 R CB -0.299 29.958 30.300 -0.072 0.000 1.015 93 R HN -0.058 nan 8.270 nan 0.000 0.498 94 C N 0.328 119.501 119.300 -0.212 0.000 2.328 94 C HA 0.541 5.003 4.460 0.003 0.000 0.378 94 C C -0.278 174.494 174.990 -0.364 0.000 1.249 94 C CA -0.534 58.344 59.018 -0.233 0.000 2.204 94 C CB 0.461 28.047 27.740 -0.257 0.000 2.218 94 C HN 0.310 nan 8.230 nan 0.000 0.564 95 F N -0.037 119.797 119.950 -0.194 0.000 2.508 95 F HA 0.500 5.029 4.527 0.003 0.000 0.325 95 F C -0.341 175.299 175.800 -0.266 0.000 1.090 95 F CA -0.315 57.589 58.000 -0.160 0.000 0.945 95 F CB 0.884 39.776 39.000 -0.181 0.000 1.156 95 F HN 0.461 nan 8.300 nan 0.000 0.463 96 Y N 2.848 123.193 120.300 0.074 0.000 2.360 96 Y HA 0.483 5.035 4.550 0.003 0.000 0.337 96 Y C -0.588 175.312 175.900 0.001 0.000 1.039 96 Y CA -0.999 57.108 58.100 0.012 0.000 1.109 96 Y CB 1.252 39.704 38.460 -0.014 0.000 1.201 96 Y HN 0.248 nan 8.280 nan 0.000 0.458 97 L N 3.373 124.649 121.223 0.087 0.000 2.313 97 L HA 0.522 4.863 4.340 0.003 0.000 0.282 97 L C 0.167 177.066 176.870 0.048 0.000 1.092 97 L CA -0.149 54.702 54.840 0.020 0.000 0.831 97 L CB 0.072 42.108 42.059 -0.039 0.000 1.159 97 L HN 0.749 nan 8.230 nan 0.000 0.442 98 A N 2.714 125.549 122.820 0.026 0.000 2.356 98 A HA 0.828 5.150 4.320 0.003 0.000 0.323 98 A C -0.128 177.452 177.584 -0.007 0.000 1.119 98 A CA -0.377 51.669 52.037 0.016 0.000 0.790 98 A CB 1.645 20.658 19.000 0.020 0.000 1.273 98 A HN 0.595 nan 8.150 nan 0.000 0.452 99 T N -0.039 114.507 114.554 -0.012 0.000 2.883 99 T HA 0.642 4.993 4.350 0.003 0.000 0.284 99 T C -1.432 173.252 174.700 -0.026 0.000 1.041 99 T CA -0.395 61.692 62.100 -0.023 0.000 1.007 99 T CB 0.835 69.688 68.868 -0.025 0.000 1.220 99 T HN 0.581 nan 8.240 nan 0.000 0.552 100 L N 3.692 124.894 121.223 -0.035 0.000 2.298 100 L HA 0.568 4.909 4.340 0.003 0.000 0.284 100 L C -1.954 174.886 176.870 -0.050 0.000 1.013 100 L CA -1.843 52.972 54.840 -0.042 0.000 0.824 100 L CB 1.696 43.724 42.059 -0.051 0.000 1.221 100 L HN 0.546 nan 8.230 nan 0.000 0.418 101 P HA 0.168 nan 4.420 nan 0.000 0.272 101 P C -0.857 176.403 177.300 -0.067 0.000 1.240 101 P CA -0.483 62.590 63.100 -0.045 0.000 0.791 101 P CB 0.866 32.548 31.700 -0.031 0.000 0.978 172 K N 1.844 122.371 120.400 0.212 0.000 2.444 172 K HA -0.199 4.123 4.320 0.003 0.000 0.200 172 K C 1.284 177.928 176.600 0.073 0.000 1.045 172 K CA 1.637 57.990 56.287 0.109 0.000 0.934 172 K CB -0.307 32.235 32.500 0.069 0.000 0.756 172 K HN 0.399 nan 8.250 nan 0.000 0.477 173 E N 0.755 121.003 120.200 0.081 0.000 1.999 173 E HA -0.084 4.268 4.350 0.003 0.000 0.194 173 E C 0.169 176.789 176.600 0.034 0.000 0.995 173 E CA 0.533 56.965 56.400 0.052 0.000 0.825 173 E CB -0.256 29.479 29.700 0.058 0.000 0.777 173 E HN 0.178 nan 8.360 nan 0.000 0.459 174 L N 0.543 121.783 121.223 0.028 0.000 4.470 174 L HA -0.260 4.082 4.340 0.003 0.000 0.561 174 L C 0.053 176.923 176.870 0.000 0.000 1.168 174 L CA 1.121 55.962 54.840 0.002 0.000 0.520 174 L CB -0.421 41.626 42.059 -0.020 0.000 0.535 174 L HN 0.262 nan 8.230 nan 0.000 1.102 175 K N 2.175 122.570 120.400 -0.007 0.000 2.557 175 K HA 0.382 4.703 4.320 0.003 0.000 0.261 175 K C -2.587 174.006 176.600 -0.011 0.000 0.932 175 K CA -1.767 54.516 56.287 -0.006 0.000 0.829 175 K CB 2.294 34.793 32.500 -0.003 0.000 1.358 175 K HN 0.175 nan 8.250 nan 0.000 0.430 176 P HA 0.028 nan 4.420 nan 0.000 0.261 176 P C -0.899 176.394 177.300 -0.012 0.000 1.183 176 P CA 0.326 63.420 63.100 -0.011 0.000 0.761 176 P CB 0.210 31.908 31.700 -0.004 0.000 0.785 177 I N 1.914 122.475 120.570 -0.014 0.000 2.371 177 I HA 0.169 4.340 4.170 0.003 0.000 0.282 177 I C 0.641 176.750 176.117 -0.013 0.000 1.031 177 I CA -0.563 60.727 61.300 -0.017 0.000 1.180 177 I CB 0.848 38.837 38.000 -0.019 0.000 1.336 177 I HN 0.232 nan 8.210 nan 0.000 0.467 178 S N 3.824 119.514 115.700 -0.018 0.000 2.564 178 S HA 0.141 4.612 4.470 0.003 0.000 0.263 178 S C 0.546 175.143 174.600 -0.005 0.000 1.378 178 S CA -0.056 58.137 58.200 -0.011 0.000 0.996 178 S CB 0.521 63.685 63.200 -0.060 0.000 0.881 178 S HN 0.885 nan 8.310 nan 0.000 0.555 179 S N -0.944 114.775 115.700 0.031 0.000 2.880 179 S HA 0.480 4.951 4.470 0.003 0.000 0.308 179 S C 0.601 175.265 174.600 0.106 0.000 1.195 179 S CA -0.028 58.198 58.200 0.043 0.000 0.866 179 S CB 1.064 64.290 63.200 0.044 0.000 1.254 179 S HN 0.598 nan 8.310 nan 0.000 0.571 180 T N -0.139 114.481 114.554 0.111 0.000 3.054 180 T HA 0.321 4.673 4.350 0.003 0.000 0.259 180 T C 0.530 175.359 174.700 0.216 0.000 1.092 180 T CA 0.000 62.201 62.100 0.168 0.000 1.121 180 T CB -0.803 68.115 68.868 0.084 0.000 0.912 180 T HN 0.441 nan 8.240 nan 0.000 0.489 181 L N 3.362 124.666 121.223 0.135 0.000 2.455 181 L HA 0.298 4.640 4.340 0.003 0.000 0.272 181 L C 0.827 177.666 176.870 -0.051 0.000 1.174 181 L CA -0.260 54.607 54.840 0.046 0.000 0.869 181 L CB 0.753 42.821 42.059 0.015 0.000 1.130 181 L HN 0.362 nan 8.230 nan 0.000 0.474 182 T N 0.840 115.305 114.554 -0.148 0.000 2.926 182 T HA 0.639 4.991 4.350 0.003 0.000 0.289 182 T C -0.461 174.125 174.700 -0.191 0.000 1.054 182 T CA -0.957 60.975 62.100 -0.281 0.000 1.015 182 T CB 1.583 70.192 68.868 -0.432 0.000 1.167 182 T HN 0.316 nan 8.240 nan 0.000 0.526 183 L N 2.316 123.419 121.223 -0.200 0.000 2.277 183 L HA 0.454 4.796 4.340 0.003 0.000 0.284 183 L C 0.853 177.700 176.870 -0.037 0.000 1.028 183 L CA -1.167 53.552 54.840 -0.202 0.000 0.835 183 L CB 1.050 42.824 42.059 -0.474 0.000 1.215 183 L HN 0.790 nan 8.230 nan 0.000 0.425 184 R N 1.305 121.798 120.500 -0.011 0.000 2.489 184 R HA -0.116 4.225 4.340 0.003 0.000 0.287 184 R C 0.781 177.129 176.300 0.080 0.000 0.902 184 R CA 0.694 56.811 56.100 0.028 0.000 1.136 184 R CB -0.072 30.238 30.300 0.016 0.000 0.872 184 R HN 0.725 nan 8.270 nan 0.000 0.421 185 S N 2.014 117.728 115.700 0.024 0.000 2.527 185 S HA -0.034 4.438 4.470 0.003 0.000 0.222 185 S C 0.337 175.018 174.600 0.134 0.000 0.985 185 S CA 0.457 58.676 58.200 0.032 0.000 0.921 185 S CB -0.670 62.461 63.200 -0.115 0.000 0.772 185 S HN 0.973 nan 8.310 nan 0.000 0.529 186 H N -3.492 115.644 119.070 0.111 0.000 3.060 186 H HA 0.404 4.962 4.556 0.003 0.000 0.330 186 H C 0.317 175.677 175.328 0.054 0.000 1.305 186 H CA -1.103 55.030 56.048 0.141 0.000 1.209 186 H CB 0.459 30.361 29.762 0.235 0.000 1.913 186 H HN -0.078 nan 8.280 nan 0.000 0.534 187 M N 1.660 121.348 119.600 0.147 0.000 2.255 187 M HA -0.129 4.352 4.480 0.003 0.000 0.259 187 M C 1.667 177.900 176.300 -0.111 0.000 1.071 187 M CA 2.120 57.382 55.300 -0.065 0.000 1.074 187 M CB -0.783 31.824 32.600 0.012 0.000 1.384 187 M HN 0.814 nan 8.290 nan 0.000 0.415 188 T N -0.235 114.277 114.554 -0.069 0.000 2.684 188 T HA -0.154 4.198 4.350 0.003 0.000 0.267 188 T C 1.617 176.263 174.700 -0.089 0.000 1.036 188 T CA 2.115 64.146 62.100 -0.114 0.000 1.148 188 T CB -0.505 68.018 68.868 -0.574 0.000 0.863 188 T HN 0.486 nan 8.240 nan 0.000 0.436 189 T N 0.790 115.421 114.554 0.128 0.000 2.760 189 T HA -0.123 4.228 4.350 0.003 0.000 0.269 189 T C 2.010 176.698 174.700 -0.020 0.000 1.047 189 T CA 1.460 63.657 62.100 0.163 0.000 1.139 189 T CB -0.559 68.416 68.868 0.178 0.000 0.855 189 T HN 0.546 nan 8.240 nan 0.000 0.471 190 G N -1.152 107.566 108.800 -0.136 0.000 2.719 190 G HA2 0.023 3.985 3.960 0.003 0.000 0.211 190 G HA3 0.023 3.985 3.960 0.003 0.000 0.211 190 G C 1.196 175.947 174.900 -0.249 0.000 1.140 190 G CA -0.317 44.640 45.100 -0.238 0.000 0.790 190 G HN 0.519 nan 8.290 nan 0.000 0.529 191 W N 0.550 121.711 121.300 -0.232 0.000 2.338 191 W HA -0.015 4.647 4.660 0.003 0.000 0.304 191 W C 2.184 178.497 176.519 -0.344 0.000 1.212 191 W CA 0.318 57.502 57.345 -0.268 0.000 1.264 191 W CB -0.281 29.018 29.460 -0.269 0.000 1.142 191 W HN 0.173 nan 8.180 nan 0.000 0.512 192 F N 0.096 119.921 119.950 -0.209 0.000 2.069 192 F HA -0.305 4.224 4.527 0.003 0.000 0.298 192 F C 2.255 177.744 175.800 -0.518 0.000 1.113 192 F CA 1.462 59.102 58.000 -0.601 0.000 1.214 192 F CB -0.884 37.378 39.000 -1.230 0.000 0.978 192 F HN -0.221 nan 8.300 nan 0.000 0.474 193 I N -0.524 119.914 120.570 -0.220 0.000 2.099 193 I HA -0.339 3.832 4.170 0.003 0.000 0.239 193 I C 2.359 178.583 176.117 0.178 0.000 1.066 193 I CA 1.816 63.127 61.300 0.018 0.000 1.324 193 I CB -1.071 36.896 38.000 -0.056 0.000 1.037 193 I HN 0.139 nan 8.210 nan 0.000 0.401 194 T N 1.388 115.990 114.554 0.080 0.000 2.720 194 T HA -0.133 4.219 4.350 0.003 0.000 0.268 194 T C 1.981 176.802 174.700 0.202 0.000 1.037 194 T CA 1.313 63.480 62.100 0.112 0.000 1.144 194 T CB -0.309 68.594 68.868 0.057 0.000 0.864 194 T HN 0.230 nan 8.240 nan 0.000 0.444 195 L N 1.363 122.704 121.223 0.196 0.000 2.093 195 L HA -0.112 4.230 4.340 0.003 0.000 0.208 195 L C 2.914 179.902 176.870 0.196 0.000 1.085 195 L CA 1.348 56.297 54.840 0.181 0.000 0.755 195 L CB -0.641 41.503 42.059 0.142 0.000 0.904 195 L HN 0.399 nan 8.230 nan 0.000 0.435 196 S N -0.852 114.976 115.700 0.214 0.000 2.374 196 S HA -0.283 4.188 4.470 0.003 0.000 0.227 196 S C 1.730 176.410 174.600 0.132 0.000 1.037 196 S CA 1.603 59.915 58.200 0.188 0.000 1.024 196 S CB -0.746 62.582 63.200 0.213 0.000 0.861 196 S HN 0.509 nan 8.310 nan 0.000 0.456 197 H N 1.473 120.608 119.070 0.108 0.000 2.546 197 H HA 0.281 4.839 4.556 0.003 0.000 0.277 197 H C 1.512 176.883 175.328 0.072 0.000 1.004 197 H CA 1.343 57.440 56.048 0.082 0.000 1.231 197 H CB -0.185 29.614 29.762 0.063 0.000 1.382 197 H HN 0.783 nan 8.280 nan 0.000 0.580 198 I N -5.340 115.345 120.570 0.192 0.000 4.620 198 I HA 0.442 4.614 4.170 0.003 0.000 0.347 198 I C 1.667 177.847 176.117 0.106 0.000 1.302 198 I CA 0.023 61.400 61.300 0.128 0.000 1.277 198 I CB 0.419 38.477 38.000 0.097 0.000 1.566 198 I HN -0.027 nan 8.210 nan 0.000 0.547 199 A N 2.225 125.124 122.820 0.131 0.000 1.972 199 A HA -0.192 4.129 4.320 0.003 0.000 0.219 199 A C 1.850 179.540 177.584 0.178 0.000 1.169 199 A CA 2.250 54.369 52.037 0.138 0.000 0.635 199 A CB -0.637 18.479 19.000 0.193 0.000 0.810 199 A HN 0.695 nan 8.150 nan 0.000 0.446 200 D N -1.760 118.757 120.400 0.194 0.000 2.360 200 D HA 0.046 4.688 4.640 0.003 0.000 0.210 200 D C 1.320 177.701 176.300 0.136 0.000 1.047 200 D CA 0.549 54.689 54.000 0.233 0.000 0.854 200 D CB -0.099 40.813 40.800 0.187 0.000 0.936 200 D HN 0.359 nan 8.370 nan 0.000 0.514 201 K N -0.345 120.111 120.400 0.094 0.000 2.358 201 K HA 0.303 4.625 4.320 0.003 0.000 0.197 201 K C -0.066 176.556 176.600 0.037 0.000 1.025 201 K CA -0.054 56.272 56.287 0.064 0.000 1.104 201 K CB 0.705 33.245 32.500 0.067 0.000 0.855 201 K HN 0.132 nan 8.250 nan 0.000 0.531 202 L N 1.529 122.764 121.223 0.020 0.000 2.354 202 L HA 0.425 4.767 4.340 0.003 0.000 0.269 202 L C -2.401 174.443 176.870 -0.043 0.000 1.005 202 L CA -2.474 52.360 54.840 -0.009 0.000 0.819 202 L CB 1.730 43.782 42.059 -0.013 0.000 1.311 202 L HN -0.111 nan 8.230 nan 0.000 0.423 203 P HA 0.105 nan 4.420 nan 0.000 0.265 203 P C -0.888 176.348 177.300 -0.108 0.000 1.193 203 P CA -0.353 62.707 63.100 -0.066 0.000 0.765 203 P CB 0.409 32.080 31.700 -0.048 0.000 0.823 204 L N 5.735 126.873 121.223 -0.143 0.000 2.334 204 L HA 0.470 4.812 4.340 0.003 0.000 0.277 204 L C -1.606 175.178 176.870 -0.143 0.000 1.075 204 L CA -1.579 53.147 54.840 -0.190 0.000 0.804 204 L CB -0.101 41.785 42.059 -0.288 0.000 1.174 204 L HN 0.399 nan 8.230 nan 0.000 0.438 205 P HA 0.353 nan 4.420 nan 0.000 0.281 205 P C -0.972 176.215 177.300 -0.187 0.000 1.249 205 P CA -0.389 62.604 63.100 -0.179 0.000 0.810 205 P CB 1.216 32.815 31.700 -0.168 0.000 1.008 206 I N 1.833 122.285 120.570 -0.196 0.000 2.321 206 I HA 0.286 4.458 4.170 0.003 0.000 0.291 206 I C 0.473 176.430 176.117 -0.267 0.000 0.998 206 I CA -0.523 60.664 61.300 -0.188 0.000 1.227 206 I CB 1.133 39.053 38.000 -0.134 0.000 1.368 206 I HN 0.150 nan 8.210 nan 0.000 0.466 207 K N 7.821 128.008 120.400 -0.356 0.000 2.483 207 K HA 0.680 5.002 4.320 0.003 0.000 0.256 207 K C -1.297 175.113 176.600 -0.317 0.000 0.961 207 K CA -0.363 55.522 56.287 -0.669 0.000 0.873 207 K CB 1.641 33.370 32.500 -1.285 0.000 1.107 207 K HN 0.455 nan 8.250 nan 0.000 0.432 208 L N 3.852 125.045 121.223 -0.050 0.000 2.371 208 L HA 0.685 5.027 4.340 0.003 0.000 0.262 208 L C -0.676 176.398 176.870 0.339 0.000 1.006 208 L CA -1.292 53.641 54.840 0.156 0.000 0.818 208 L CB 1.213 43.318 42.059 0.077 0.000 1.354 208 L HN 0.539 nan 8.230 nan 0.000 0.415 209 F N -0.410 119.660 119.950 0.201 0.000 2.643 209 F HA 0.858 5.386 4.527 0.003 0.000 0.314 209 F C -0.689 175.228 175.800 0.195 0.000 1.096 209 F CA -0.888 57.137 58.000 0.041 0.000 0.953 209 F CB 2.125 40.750 39.000 -0.626 0.000 1.345 209 F HN 0.335 nan 8.300 nan 0.000 0.468 210 S N 1.724 117.550 115.700 0.211 0.000 2.592 210 S HA 0.647 5.118 4.470 0.003 0.000 0.275 210 S C -1.571 173.129 174.600 0.166 0.000 1.169 210 S CA -0.527 57.673 58.200 -0.001 0.000 0.958 210 S CB 0.920 63.996 63.200 -0.206 0.000 1.095 210 S HN 0.685 nan 8.310 nan 0.000 0.471 211 I N 4.262 124.963 120.570 0.218 0.000 2.330 211 I HA 0.568 4.740 4.170 0.003 0.000 0.289 211 I C -0.258 175.993 176.117 0.225 0.000 1.001 211 I CA -0.188 61.274 61.300 0.270 0.000 1.193 211 I CB 1.362 39.565 38.000 0.338 0.000 1.345 211 I HN 0.530 nan 8.210 nan 0.000 0.461 212 D N 4.664 125.171 120.400 0.179 0.000 2.692 212 D HA 0.340 4.981 4.640 0.003 0.000 0.290 212 D C -0.733 175.414 176.300 -0.254 0.000 1.281 212 D CA -0.753 53.282 54.000 0.057 0.000 0.804 212 D CB 2.035 42.800 40.800 -0.057 0.000 1.331 212 D HN 0.253 nan 8.370 nan 0.000 0.432 213 R N 0.026 120.175 120.500 -0.586 0.000 2.641 213 R HA 0.557 4.899 4.340 0.003 0.000 0.269 213 R C -0.496 175.358 176.300 -0.744 0.000 1.074 213 R CA -0.076 55.450 56.100 -0.956 0.000 1.133 213 R CB 0.711 30.456 30.300 -0.925 0.000 1.029 213 R HN 0.338 nan 8.270 nan 0.000 0.488 214 C N 1.315 119.925 119.300 -1.149 0.000 3.285 214 C HA 0.663 5.125 4.460 0.003 0.000 0.320 214 C C -1.427 172.805 174.990 -1.264 0.000 1.411 214 C CA -0.797 57.680 59.018 -0.902 0.000 1.429 214 C CB 1.375 28.613 27.740 -0.836 0.000 1.812 214 C HN 0.668 nan 8.230 nan 0.000 0.454 215 F N 0.487 120.286 119.950 -0.253 0.000 2.599 215 F HA 0.796 5.325 4.527 0.003 0.000 0.311 215 F C -0.051 175.872 175.800 0.205 0.000 1.076 215 F CA -0.732 57.269 58.000 0.003 0.000 0.937 215 F CB 1.475 40.460 39.000 -0.025 0.000 1.282 215 F HN 0.418 nan 8.300 nan 0.000 0.460 216 R N 1.686 122.507 120.500 0.535 0.000 2.879 216 R HA 0.268 4.609 4.340 0.003 0.000 0.291 216 R C -1.233 175.266 176.300 0.332 0.000 1.246 216 R CA -0.726 55.587 56.100 0.355 0.000 1.083 216 R CB 1.067 31.570 30.300 0.339 0.000 1.274 216 R HN 0.821 nan 8.270 nan 0.000 0.393 217 R N 2.678 123.136 120.500 -0.070 0.000 2.570 217 R HA 0.167 4.508 4.340 0.003 0.000 0.277 217 R C -0.830 175.492 176.300 0.037 0.000 1.039 217 R CA -0.050 55.866 56.100 -0.306 0.000 1.065 217 R CB 0.775 30.528 30.300 -0.911 0.000 0.964 217 R HN 0.310 nan 8.270 nan 0.000 0.428 218 E N 3.636 124.019 120.200 0.305 0.000 2.593 218 E HA 0.040 4.391 4.350 0.003 0.000 0.232 218 E C -0.475 176.262 176.600 0.229 0.000 1.026 218 E CA -0.506 56.045 56.400 0.252 0.000 0.772 218 E CB 1.240 31.100 29.700 0.267 0.000 1.310 218 E HN 0.597 nan 8.360 nan 0.000 0.413 219 Q N 0.102 119.982 119.800 0.133 0.000 2.437 219 Q HA -0.236 4.106 4.340 0.003 0.000 0.274 219 Q C 0.649 176.736 176.000 0.146 0.000 1.165 219 Q CA 1.170 57.038 55.803 0.107 0.000 0.925 219 Q CB -2.402 26.388 28.738 0.086 0.000 1.327 219 Q HN 0.959 nan 8.270 nan 0.000 0.505 220 G N -0.106 108.835 108.800 0.235 0.000 2.350 220 G HA2 -0.217 3.745 3.960 0.003 0.000 0.298 220 G HA3 -0.217 3.745 3.960 0.003 0.000 0.298 220 G C -0.198 174.832 174.900 0.216 0.000 1.037 220 G CA 1.051 46.329 45.100 0.296 0.000 1.074 220 G HN 0.456 nan 8.290 nan 0.000 0.511 221 E N -1.402 118.908 120.200 0.184 0.000 2.408 221 E HA 0.513 4.864 4.350 0.003 0.000 0.275 221 E C 0.282 176.790 176.600 -0.153 0.000 0.935 221 E CA -0.764 55.650 56.400 0.023 0.000 0.775 221 E CB 1.481 31.216 29.700 0.058 0.000 1.277 221 E HN 0.017 nan 8.360 nan 0.000 0.455 222 D N 0.247 120.576 120.400 -0.118 0.000 2.454 222 D HA 0.190 4.832 4.640 0.003 0.000 0.219 222 D C 1.041 177.340 176.300 -0.002 0.000 1.081 222 D CA 0.766 54.693 54.000 -0.121 0.000 0.867 222 D CB 0.566 41.311 40.800 -0.092 0.000 1.054 222 D HN 0.387 nan 8.370 nan 0.000 0.500 223 A N -0.495 122.337 122.820 0.021 0.000 1.911 223 A HA 0.057 4.379 4.320 0.003 0.000 0.212 223 A C 2.157 179.770 177.584 0.048 0.000 1.189 223 A CA 1.299 53.365 52.037 0.049 0.000 0.639 223 A CB -0.519 18.511 19.000 0.051 0.000 0.839 223 A HN 0.199 nan 8.150 nan 0.000 0.449 224 T N -0.497 114.086 114.554 0.048 0.000 2.995 224 T HA 0.165 4.517 4.350 0.003 0.000 0.269 224 T C 0.499 175.239 174.700 0.065 0.000 1.091 224 T CA 0.791 62.927 62.100 0.059 0.000 1.128 224 T CB -0.140 68.769 68.868 0.069 0.000 0.891 224 T HN 0.467 nan 8.240 nan 0.000 0.492 225 R N -0.797 119.742 120.500 0.065 0.000 3.791 225 R HA 0.216 4.557 4.340 0.003 0.000 0.261 225 R C -1.867 174.475 176.300 0.070 0.000 0.979 225 R CA -0.618 55.530 56.100 0.080 0.000 1.020 225 R CB 0.649 31.015 30.300 0.111 0.000 1.256 225 R HN 0.046 nan 8.270 nan 0.000 0.563 226 L N 2.095 123.374 121.223 0.094 0.000 2.418 226 L HA 0.345 4.687 4.340 0.003 0.000 0.265 226 L C 1.223 178.242 176.870 0.248 0.000 1.143 226 L CA -0.237 54.654 54.840 0.084 0.000 0.809 226 L CB 0.345 42.497 42.059 0.155 0.000 1.124 226 L HN 0.649 nan 8.230 nan 0.000 0.456 227 Y N -0.481 119.937 120.300 0.196 0.000 2.373 227 Y HA -0.043 4.509 4.550 0.003 0.000 0.293 227 Y C 0.929 176.932 175.900 0.173 0.000 1.129 227 Y CA -0.050 58.203 58.100 0.256 0.000 1.226 227 Y CB 0.331 38.929 38.460 0.231 0.000 1.000 227 Y HN 0.603 nan 8.280 nan 0.000 0.549 228 T N -0.160 114.495 114.554 0.168 0.000 2.942 228 T HA 0.476 4.828 4.350 0.003 0.000 0.289 228 T C -1.327 173.313 174.700 -0.100 0.000 1.044 228 T CA -0.493 61.432 62.100 -0.291 0.000 1.023 228 T CB 1.882 70.503 68.868 -0.411 0.000 1.123 228 T HN 0.188 nan 8.240 nan 0.000 0.512 229 Y N -1.053 119.003 120.300 -0.406 0.000 2.732 229 Y HA 0.697 5.249 4.550 0.003 0.000 0.342 229 Y C -2.456 173.238 175.900 -0.342 0.000 1.203 229 Y CA -2.179 55.798 58.100 -0.204 0.000 1.092 229 Y CB 0.347 38.773 38.460 -0.058 0.000 1.345 229 Y HN 0.483 nan 8.280 nan 0.000 0.458 230 F N 1.486 121.490 119.950 0.091 0.000 2.422 230 F HA 0.697 5.226 4.527 0.003 0.000 0.333 230 F C 0.392 176.323 175.800 0.219 0.000 1.095 230 F CA -0.569 57.441 58.000 0.017 0.000 1.038 230 F CB 2.172 41.158 39.000 -0.023 0.000 1.156 230 F HN 0.577 nan 8.300 nan 0.000 0.483 231 S N 1.732 117.600 115.700 0.281 0.000 2.561 231 S HA 0.797 5.269 4.470 0.003 0.000 0.303 231 S C -0.905 173.849 174.600 0.257 0.000 1.110 231 S CA -0.570 57.816 58.200 0.309 0.000 1.034 231 S CB 0.933 64.315 63.200 0.303 0.000 1.010 231 S HN 0.776 nan 8.310 nan 0.000 0.482 232 A N 3.706 126.682 122.820 0.260 0.000 2.412 232 A HA 0.677 4.998 4.320 0.003 0.000 0.334 232 A C 0.137 177.907 177.584 0.310 0.000 1.419 232 A CA -0.495 51.724 52.037 0.303 0.000 0.930 232 A CB 0.396 19.589 19.000 0.323 0.000 1.149 232 A HN 0.695 nan 8.150 nan 0.000 0.515 233 S N 0.913 116.783 115.700 0.284 0.000 2.664 233 S HA 0.823 5.295 4.470 0.003 0.000 0.304 233 S C -0.137 174.589 174.600 0.209 0.000 1.099 233 S CA 0.039 58.427 58.200 0.313 0.000 1.003 233 S CB 1.124 64.623 63.200 0.498 0.000 1.092 233 S HN 1.732 nan 8.310 nan 0.000 0.525 234 C N 1.041 120.376 119.300 0.058 0.000 3.318 234 C HA 0.954 5.415 4.460 0.003 0.000 0.322 234 C C -1.035 173.686 174.990 -0.447 0.000 1.398 234 C CA -0.416 58.496 59.018 -0.177 0.000 1.339 234 C CB 0.485 28.064 27.740 -0.267 0.000 1.668 234 C HN 1.087 nan 8.230 nan 0.000 0.462 235 V N -0.603 119.036 119.914 -0.459 0.000 2.932 235 V HA 0.752 4.874 4.120 0.003 0.000 0.307 235 V C -1.206 174.778 176.094 -0.184 0.000 1.147 235 V CA -0.595 61.417 62.300 -0.480 0.000 0.951 235 V CB 1.437 32.751 31.823 -0.848 0.000 1.031 235 V HN 1.191 nan 8.190 nan 0.000 0.426 236 L N 3.947 125.084 121.223 -0.144 0.000 2.325 236 L HA 0.803 5.144 4.340 0.003 0.000 0.281 236 L C -1.165 175.630 176.870 -0.124 0.000 1.004 236 L CA -0.684 54.080 54.840 -0.126 0.000 0.823 236 L CB 1.887 43.901 42.059 -0.074 0.000 1.236 236 L HN 0.713 nan 8.230 nan 0.000 0.415 237 V N 3.890 123.723 119.914 -0.135 0.000 2.409 237 V HA 0.589 4.711 4.120 0.003 0.000 0.291 237 V C -0.761 175.244 176.094 -0.148 0.000 1.020 237 V CA -0.479 61.762 62.300 -0.097 0.000 0.848 237 V CB 1.618 33.389 31.823 -0.086 0.000 0.990 237 V HN 0.670 nan 8.190 nan 0.000 0.430 238 D N 1.860 122.192 120.400 -0.115 0.000 2.615 238 D HA 0.350 4.991 4.640 0.003 0.000 0.267 238 D C 0.689 176.954 176.300 -0.059 0.000 1.236 238 D CA -0.565 53.349 54.000 -0.143 0.000 0.839 238 D CB 2.395 43.133 40.800 -0.103 0.000 1.380 238 D HN 0.476 nan 8.370 nan 0.000 0.433 239 E N -0.112 120.064 120.200 -0.041 0.000 2.028 239 E HA -0.040 4.311 4.350 0.003 0.000 0.190 239 E C -0.134 176.519 176.600 0.087 0.000 0.984 239 E CA 0.668 57.139 56.400 0.119 0.000 0.800 239 E CB 0.272 30.044 29.700 0.121 0.000 0.758 239 E HN 0.245 nan 8.360 nan 0.000 0.448 240 E N 1.065 121.284 120.200 0.032 0.000 2.109 240 E HA 0.366 4.717 4.350 0.003 0.000 0.278 240 E C -0.614 175.985 176.600 -0.001 0.000 0.954 240 E CA -0.066 56.346 56.400 0.021 0.000 0.779 240 E CB 1.250 30.956 29.700 0.010 0.000 1.093 240 E HN 0.104 nan 8.360 nan 0.000 0.401 241 L N 1.608 122.835 121.223 0.005 0.000 2.431 241 L HA 0.457 4.799 4.340 0.003 0.000 0.266 241 L C 0.093 176.954 176.870 -0.015 0.000 0.978 241 L CA -0.739 54.091 54.840 -0.017 0.000 0.822 241 L CB 2.055 44.103 42.059 -0.019 0.000 1.310 241 L HN 0.465 nan 8.230 nan 0.000 0.409 242 S N 0.583 116.260 115.700 -0.039 0.000 2.745 242 S HA 0.450 4.921 4.470 0.003 0.000 0.306 242 S C 0.400 174.967 174.600 -0.055 0.000 1.137 242 S CA -0.725 57.457 58.200 -0.030 0.000 0.900 242 S CB 1.906 65.088 63.200 -0.029 0.000 1.176 242 S HN 0.240 nan 8.310 nan 0.000 0.520 243 V N 1.129 121.032 119.914 -0.017 0.000 2.913 243 V HA -0.087 4.035 4.120 0.003 0.000 0.260 243 V C 1.063 177.104 176.094 -0.087 0.000 1.098 243 V CA 1.922 64.245 62.300 0.038 0.000 1.121 243 V CB -1.156 30.727 31.823 0.101 0.000 0.714 243 V HN 0.865 nan 8.190 nan 0.000 0.487 244 D N -0.241 120.088 120.400 -0.118 0.000 2.378 244 D HA -0.099 4.542 4.640 0.003 0.000 0.222 244 D C 1.507 177.674 176.300 -0.221 0.000 0.980 244 D CA 0.667 54.569 54.000 -0.163 0.000 0.907 244 D CB -0.031 40.708 40.800 -0.101 0.000 0.899 244 D HN 0.439 nan 8.370 nan 0.000 0.527 245 D N -0.787 119.456 120.400 -0.260 0.000 2.277 245 D HA 0.053 4.695 4.640 0.003 0.000 0.209 245 D C 2.241 178.278 176.300 -0.438 0.000 0.970 245 D CA 0.599 54.439 54.000 -0.267 0.000 0.874 245 D CB -0.193 40.490 40.800 -0.195 0.000 0.982 245 D HN 0.264 nan 8.370 nan 0.000 0.504 246 G N 1.115 109.435 108.800 -0.800 0.000 2.403 246 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 246 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 246 G C 1.644 175.940 174.900 -1.005 0.000 1.154 246 G CA 0.377 44.579 45.100 -1.496 0.000 0.784 246 G HN 0.202 nan 8.290 nan 0.000 0.538 247 K N 0.631 120.600 120.400 -0.718 0.000 2.025 247 K HA 0.074 4.396 4.320 0.003 0.000 0.207 247 K C 2.926 179.335 176.600 -0.320 0.000 1.049 247 K CA 0.989 56.921 56.287 -0.592 0.000 0.933 247 K CB -0.216 31.810 32.500 -0.789 0.000 0.714 247 K HN 0.240 nan 8.250 nan 0.000 0.438 248 A N 1.043 123.697 122.820 -0.276 0.000 1.933 248 A HA -0.120 4.201 4.320 0.003 0.000 0.218 248 A C 2.350 179.833 177.584 -0.169 0.000 1.175 248 A CA 1.419 53.354 52.037 -0.170 0.000 0.628 248 A CB -0.544 18.380 19.000 -0.128 0.000 0.814 248 A HN 0.079 nan 8.150 nan 0.000 0.444 249 V N -0.478 119.309 119.914 -0.212 0.000 2.488 249 V HA -0.134 3.988 4.120 0.003 0.000 0.246 249 V C 3.017 178.963 176.094 -0.246 0.000 1.046 249 V CA 1.560 63.742 62.300 -0.196 0.000 1.053 249 V CB -1.042 30.671 31.823 -0.184 0.000 0.679 249 V HN 0.601 nan 8.190 nan 0.000 0.458 250 A N -0.089 122.587 122.820 -0.241 0.000 1.908 250 A HA -0.295 4.026 4.320 0.003 0.000 0.218 250 A C 2.302 179.647 177.584 -0.398 0.000 1.181 250 A CA 2.185 54.098 52.037 -0.207 0.000 0.627 250 A CB -0.496 18.535 19.000 0.052 0.000 0.818 250 A HN 0.635 nan 8.150 nan 0.000 0.445 251 E N -0.062 119.850 120.200 -0.480 0.000 2.047 251 E HA -0.101 4.251 4.350 0.003 0.000 0.191 251 E C 2.084 178.526 176.600 -0.263 0.000 0.987 251 E CA 1.006 56.997 56.400 -0.682 0.000 0.799 251 E CB -0.298 29.139 29.700 -0.438 0.000 0.752 251 E HN 0.484 nan 8.360 nan 0.000 0.449 252 A N 0.806 123.526 122.820 -0.167 0.000 2.131 252 A HA -0.138 4.183 4.320 0.003 0.000 0.220 252 A C 1.989 179.515 177.584 -0.097 0.000 1.158 252 A CA 1.077 53.062 52.037 -0.087 0.000 0.665 252 A CB -0.372 18.587 19.000 -0.068 0.000 0.795 252 A HN 0.378 nan 8.150 nan 0.000 0.460 253 L N -1.247 119.875 121.223 -0.168 0.000 2.187 253 L HA 0.122 4.464 4.340 0.003 0.000 0.197 253 L C 2.025 178.932 176.870 0.062 0.000 1.090 253 L CA 1.032 55.768 54.840 -0.173 0.000 0.781 253 L CB -0.428 41.398 42.059 -0.388 0.000 0.956 253 L HN 0.185 nan 8.230 nan 0.000 0.463 254 L N 0.254 121.493 121.223 0.026 0.000 2.042 254 L HA -0.174 4.167 4.340 0.003 0.000 0.210 254 L C 2.658 179.873 176.870 0.575 0.000 1.076 254 L CA 1.508 56.520 54.840 0.287 0.000 0.749 254 L CB -1.555 40.562 42.059 0.097 0.000 0.893 254 L HN 0.357 nan 8.230 nan 0.000 0.432 255 R N -0.210 120.546 120.500 0.427 0.000 2.316 255 R HA -0.176 4.165 4.340 0.003 0.000 0.232 255 R C 1.900 178.331 176.300 0.218 0.000 1.137 255 R CA 0.770 57.083 56.100 0.355 0.000 1.012 255 R CB -0.094 30.351 30.300 0.241 0.000 0.859 255 R HN 0.624 nan 8.270 nan 0.000 0.474 256 Q N -1.421 118.501 119.800 0.202 0.000 2.402 256 Q HA 0.030 4.372 4.340 0.003 0.000 0.206 256 Q C 0.581 176.503 176.000 -0.130 0.000 0.919 256 Q CA 0.534 56.338 55.803 0.002 0.000 0.923 256 Q CB 0.362 29.046 28.738 -0.090 0.000 1.048 256 Q HN 0.261 nan 8.270 nan 0.000 0.515 257 F N -0.496 119.535 119.950 0.136 0.000 2.645 257 F HA 0.263 4.792 4.527 0.003 0.000 0.300 257 F C 1.310 177.147 175.800 0.062 0.000 1.115 257 F CA 0.378 58.440 58.000 0.104 0.000 1.355 257 F CB 0.881 40.007 39.000 0.210 0.000 1.026 257 F HN 0.124 nan 8.300 nan 0.000 0.536 258 G N -0.335 108.575 108.800 0.184 0.000 2.217 258 G HA2 -0.304 3.658 3.960 0.003 0.000 0.246 258 G HA3 -0.304 3.658 3.960 0.003 0.000 0.246 258 G C 0.312 175.090 174.900 -0.203 0.000 0.990 258 G CA -0.539 44.595 45.100 0.057 0.000 0.627 258 G HN 0.172 nan 8.290 nan 0.000 0.522 259 F N 1.157 121.146 119.950 0.065 0.000 2.518 259 F HA 0.508 5.037 4.527 0.003 0.000 0.359 259 F C 1.535 177.209 175.800 -0.210 0.000 1.118 259 F CA 0.680 58.577 58.000 -0.172 0.000 1.287 259 F CB 0.697 39.661 39.000 -0.060 0.000 1.132 259 F HN 0.091 nan 8.300 nan 0.000 0.587 260 E N 0.227 120.330 120.200 -0.163 0.000 2.465 260 E HA 0.124 4.475 4.350 0.003 0.000 0.209 260 E C -0.151 176.340 176.600 -0.182 0.000 0.951 260 E CA -0.069 56.279 56.400 -0.087 0.000 0.997 260 E CB 0.496 30.185 29.700 -0.018 0.000 1.025 260 E HN 0.615 nan 8.360 nan 0.000 0.500 261 N N -0.527 117.871 118.700 -0.504 0.000 2.396 261 N HA 0.433 5.174 4.740 0.003 0.000 0.275 261 N C -1.743 173.308 175.510 -0.764 0.000 1.218 261 N CA -0.530 52.293 53.050 -0.378 0.000 0.812 261 N CB 1.289 39.734 38.487 -0.071 0.000 1.592 261 N HN -0.207 nan 8.380 nan 0.000 0.480 262 F N 0.630 120.746 119.950 0.277 0.000 2.588 262 F HA 0.599 5.127 4.527 0.003 0.000 0.310 262 F C -0.168 175.614 175.800 -0.030 0.000 1.082 262 F CA -0.886 57.188 58.000 0.124 0.000 0.929 262 F CB 1.737 40.642 39.000 -0.158 0.000 1.254 262 F HN 0.122 nan 8.300 nan 0.000 0.455 263 R N 1.687 122.165 120.500 -0.038 0.000 2.686 263 R HA 0.591 4.932 4.340 0.003 0.000 0.283 263 R C -1.918 174.183 176.300 -0.331 0.000 0.978 263 R CA -1.048 54.966 56.100 -0.143 0.000 0.897 263 R CB 1.911 32.096 30.300 -0.192 0.000 1.192 263 R HN 0.538 nan 8.270 nan 0.000 0.457 264 F N 2.024 122.088 119.950 0.190 0.000 2.477 264 F HA 0.507 5.036 4.527 0.003 0.000 0.335 264 F C 0.835 176.682 175.800 0.079 0.000 1.130 264 F CA -0.926 57.159 58.000 0.141 0.000 0.948 264 F CB 1.529 40.581 39.000 0.085 0.000 1.154 264 F HN 0.266 nan 8.300 nan 0.000 0.439 265 R N 2.255 122.910 120.500 0.257 0.000 2.732 265 R HA 0.569 4.910 4.340 0.003 0.000 0.278 265 R C -0.946 175.391 176.300 0.061 0.000 0.976 265 R CA -1.037 55.151 56.100 0.147 0.000 0.963 265 R CB 1.439 31.844 30.300 0.175 0.000 1.150 265 R HN 0.367 nan 8.270 nan 0.000 0.478 266 K N 1.966 122.374 120.400 0.014 0.000 2.322 266 K HA 0.026 4.348 4.320 0.003 0.000 0.283 266 K C -0.651 175.934 176.600 -0.025 0.000 1.042 266 K CA -0.295 55.968 56.287 -0.041 0.000 0.958 266 K CB 0.819 33.299 32.500 -0.033 0.000 0.984 266 K HN 0.585 nan 8.250 nan 0.000 0.473 267 D N 2.955 123.315 120.400 -0.066 0.000 2.339 267 D HA -0.005 4.636 4.640 0.003 0.000 0.256 267 D C 0.686 176.982 176.300 -0.007 0.000 1.214 267 D CA 0.190 54.171 54.000 -0.032 0.000 0.877 267 D CB 0.648 41.409 40.800 -0.064 0.000 1.111 267 D HN 0.386 nan 8.370 nan 0.000 0.478 268 E N 2.571 122.782 120.200 0.019 0.000 2.331 268 E HA -0.211 4.141 4.350 0.003 0.000 0.199 268 E C 1.378 178.001 176.600 0.037 0.000 1.008 268 E CA 0.626 57.043 56.400 0.027 0.000 0.843 268 E CB 0.288 30.010 29.700 0.036 0.000 0.761 268 E HN 0.441 nan 8.360 nan 0.000 0.507 269 K N 0.845 121.271 120.400 0.045 0.000 2.211 269 K HA -0.073 4.249 4.320 0.003 0.000 0.203 269 K C 0.042 176.679 176.600 0.062 0.000 1.050 269 K CA 0.268 56.596 56.287 0.069 0.000 0.945 269 K CB 0.096 32.654 32.500 0.095 0.000 0.732 269 K HN -0.057 nan 8.250 nan 0.000 0.451 270 R N 1.591 122.110 120.500 0.032 0.000 2.711 270 R HA -0.129 4.212 4.340 0.003 0.000 0.253 270 R C -0.992 175.327 176.300 0.030 0.000 0.879 270 R CA 0.151 56.264 56.100 0.021 0.000 0.686 270 R CB -1.547 28.768 30.300 0.024 0.000 1.618 270 R HN 0.116 nan 8.270 nan 0.000 0.525 271 S N 1.972 117.670 115.700 -0.004 0.000 2.565 271 S HA 0.130 4.602 4.470 0.003 0.000 0.274 271 S C 1.297 175.800 174.600 -0.161 0.000 1.309 271 S CA -1.052 57.105 58.200 -0.071 0.000 1.043 271 S CB 1.507 64.567 63.200 -0.233 0.000 0.939 271 S HN 0.269 nan 8.310 nan 0.000 0.504 272 K N 1.568 121.943 120.400 -0.041 0.000 2.218 272 K HA -0.163 4.159 4.320 0.003 0.000 0.205 272 K C 1.464 178.037 176.600 -0.045 0.000 1.046 272 K CA 1.501 57.786 56.287 -0.004 0.000 0.933 272 K CB -0.452 32.110 32.500 0.103 0.000 0.728 272 K HN 0.909 nan 8.250 nan 0.000 0.454 273 Y N -2.321 117.826 120.300 -0.255 0.000 2.490 273 Y HA 0.176 4.728 4.550 0.003 0.000 0.281 273 Y C -0.058 175.790 175.900 -0.087 0.000 1.174 273 Y CA -0.790 57.174 58.100 -0.226 0.000 1.295 273 Y CB -0.392 37.831 38.460 -0.395 0.000 1.062 273 Y HN -0.201 nan 8.280 nan 0.000 0.522 274 Y N 1.335 121.553 120.300 -0.138 0.000 2.364 274 Y HA 0.423 4.975 4.550 0.003 0.000 0.340 274 Y C 0.165 176.061 175.900 -0.007 0.000 0.975 274 Y CA -2.665 55.406 58.100 -0.048 0.000 1.089 274 Y CB 1.019 39.351 38.460 -0.213 0.000 1.192 274 Y HN -0.107 nan 8.280 nan 0.000 0.454 275 I N 6.975 127.685 120.570 0.234 0.000 2.996 275 I HA -0.098 4.074 4.170 0.003 0.000 0.310 275 I C -1.791 174.382 176.117 0.093 0.000 1.225 275 I CA -1.014 60.369 61.300 0.138 0.000 1.442 275 I CB 0.247 38.322 38.000 0.125 0.000 1.334 275 I HN 0.338 nan 8.210 nan 0.000 0.550 276 P HA -0.084 nan 4.420 nan 0.000 0.264 276 P C -0.036 177.277 177.300 0.021 0.000 1.183 276 P CA 0.384 63.507 63.100 0.038 0.000 0.763 276 P CB 0.741 32.461 31.700 0.034 0.000 0.807 277 D N 0.397 120.796 120.400 -0.002 0.000 2.981 277 D HA -0.133 4.508 4.640 0.003 0.000 0.203 277 D C 0.948 177.221 176.300 -0.045 0.000 1.049 277 D CA 2.053 56.041 54.000 -0.020 0.000 1.003 277 D CB -1.619 39.179 40.800 -0.004 0.000 1.085 277 D HN 0.527 nan 8.370 nan 0.000 0.432 278 T N -2.992 111.528 114.554 -0.056 0.000 3.023 278 T HA 0.047 4.399 4.350 0.003 0.000 0.249 278 T C 1.107 175.652 174.700 -0.257 0.000 1.050 278 T CA 0.398 62.448 62.100 -0.084 0.000 1.088 278 T CB 0.008 68.868 68.868 -0.013 0.000 0.946 278 T HN 0.288 nan 8.240 nan 0.000 0.480 279 Q N 2.645 122.256 119.800 -0.315 0.000 2.337 279 Q HA 0.156 4.497 4.340 0.003 0.000 0.255 279 Q C -1.005 174.734 176.000 -0.435 0.000 1.205 279 Q CA 0.151 55.651 55.803 -0.504 0.000 0.902 279 Q CB -0.325 28.204 28.738 -0.349 0.000 1.433 279 Q HN 0.258 nan 8.270 nan 0.000 0.471 280 T N 4.071 118.202 114.554 -0.705 0.000 2.875 280 T HA 0.276 4.627 4.350 0.003 0.000 0.284 280 T C -0.624 173.752 174.700 -0.541 0.000 0.995 280 T CA -0.608 61.090 62.100 -0.671 0.000 1.060 280 T CB 1.134 69.334 68.868 -1.113 0.000 0.967 280 T HN 0.536 nan 8.240 nan 0.000 0.476 281 E N 1.171 121.221 120.200 -0.250 0.000 2.175 281 E HA 0.480 4.831 4.350 0.003 0.000 0.278 281 E C -0.831 175.659 176.600 -0.182 0.000 0.969 281 E CA -0.733 55.536 56.400 -0.217 0.000 0.796 281 E CB 2.101 31.705 29.700 -0.160 0.000 1.104 281 E HN 0.326 nan 8.360 nan 0.000 0.395 282 V N 4.541 124.311 119.914 -0.240 0.000 2.398 282 V HA 0.454 4.576 4.120 0.003 0.000 0.286 282 V C -1.435 174.432 176.094 -0.377 0.000 1.026 282 V CA -0.442 61.760 62.300 -0.164 0.000 0.868 282 V CB 0.214 32.103 31.823 0.109 0.000 0.982 282 V HN 0.498 nan 8.190 nan 0.000 0.443 283 F N 5.653 125.550 119.950 -0.088 0.000 2.427 283 F HA 0.837 5.365 4.527 0.003 0.000 0.346 283 F C 0.585 176.487 175.800 0.170 0.000 1.120 283 F CA -0.039 57.993 58.000 0.055 0.000 1.033 283 F CB 1.918 40.980 39.000 0.103 0.000 1.126 283 F HN 0.769 nan 8.300 nan 0.000 0.462 284 A N 3.637 126.598 122.820 0.236 0.000 2.374 284 A HA 0.714 5.036 4.320 0.003 0.000 0.317 284 A C -1.801 175.646 177.584 -0.228 0.000 1.094 284 A CA -0.605 51.379 52.037 -0.089 0.000 0.765 284 A CB 0.958 19.693 19.000 -0.442 0.000 1.268 284 A HN 0.677 nan 8.150 nan 0.000 0.438 285 F N 1.618 121.010 119.950 -0.929 0.000 2.385 285 F HA 0.578 5.107 4.527 0.003 0.000 0.360 285 F C -0.227 175.262 175.800 -0.517 0.000 1.122 285 F CA 0.007 57.261 58.000 -1.244 0.000 1.090 285 F CB 0.791 38.601 39.000 -1.982 0.000 1.150 285 F HN 0.729 nan 8.300 nan 0.000 0.472 286 H N 7.605 125.925 119.070 -1.251 0.000 2.547 286 H HA 0.374 4.932 4.556 0.003 0.000 0.342 286 H C -2.180 172.479 175.328 -1.115 0.000 1.048 286 H CA -1.946 53.462 56.048 -1.067 0.000 1.204 286 H CB 2.089 31.291 29.762 -0.935 0.000 1.493 286 H HN 0.335 nan 8.280 nan 0.000 0.511 287 P HA -0.251 nan 4.420 nan 0.000 0.213 287 P C 1.027 178.190 177.300 -0.230 0.000 1.176 287 P CA 1.928 64.714 63.100 -0.522 0.000 0.919 287 P CB 0.267 31.723 31.700 -0.407 0.000 0.791 288 K N -0.859 119.536 120.400 -0.008 0.000 2.207 288 K HA -0.206 4.116 4.320 0.003 0.000 0.208 288 K C 1.965 178.526 176.600 -0.064 0.000 1.046 288 K CA 1.389 57.665 56.287 -0.019 0.000 0.929 288 K CB -0.836 31.623 32.500 -0.067 0.000 0.720 288 K HN 0.196 nan 8.250 nan 0.000 0.463 289 L N 1.060 122.225 121.223 -0.098 0.000 2.240 289 L HA -0.034 4.308 4.340 0.003 0.000 0.211 289 L C 0.671 177.523 176.870 -0.030 0.000 1.106 289 L CA -0.180 54.624 54.840 -0.060 0.000 0.793 289 L CB -0.156 41.868 42.059 -0.058 0.000 0.927 289 L HN 0.011 nan 8.230 nan 0.000 0.446 290 V N 0.072 119.941 119.914 -0.075 0.000 2.584 290 V HA 0.309 4.430 4.120 0.003 0.000 0.303 290 V C 0.941 177.054 176.094 0.031 0.000 1.035 290 V CA -0.336 61.975 62.300 0.018 0.000 1.172 290 V CB -0.676 31.182 31.823 0.057 0.000 0.896 290 V HN 0.491 nan 8.190 nan 0.000 0.486 291 G N 2.715 111.547 108.800 0.054 0.000 2.381 291 G HA2 -0.100 3.862 3.960 0.003 0.000 0.281 291 G HA3 -0.100 3.862 3.960 0.003 0.000 0.281 291 G C -0.015 174.898 174.900 0.022 0.000 0.984 291 G CA 0.421 45.543 45.100 0.038 0.000 1.339 291 G HN 1.972 nan 8.290 nan 0.000 0.485 292 S N -0.048 115.668 115.700 0.026 0.000 2.536 292 S HA 0.692 5.164 4.470 0.003 0.000 0.287 292 S C 1.387 175.986 174.600 -0.001 0.000 1.101 292 S CA 0.388 58.595 58.200 0.012 0.000 0.950 292 S CB 1.633 64.849 63.200 0.026 0.000 1.056 292 S HN 0.832 nan 8.310 nan 0.000 0.481 293 S N 2.098 117.791 115.700 -0.012 0.000 2.571 293 S HA -0.012 4.459 4.470 0.003 0.000 0.245 293 S C 1.002 175.575 174.600 -0.045 0.000 0.976 293 S CA 1.058 59.244 58.200 -0.022 0.000 0.954 293 S CB -0.511 62.676 63.200 -0.021 0.000 0.756 293 S HN 0.772 nan 8.310 nan 0.000 0.535 294 T N -0.007 114.508 114.554 -0.065 0.000 2.920 294 T HA 0.348 4.699 4.350 0.003 0.000 0.292 294 T C 1.068 175.667 174.700 -0.168 0.000 1.093 294 T CA -0.406 61.599 62.100 -0.158 0.000 0.944 294 T CB 0.752 69.476 68.868 -0.240 0.000 1.605 294 T HN -0.089 nan 8.240 nan 0.000 0.590 295 K N -0.749 119.451 120.400 -0.333 0.000 2.323 295 K HA 0.268 4.589 4.320 0.003 0.000 0.197 295 K C 0.732 177.321 176.600 -0.018 0.000 1.043 295 K CA 0.671 56.851 56.287 -0.179 0.000 0.997 295 K CB -0.200 32.186 32.500 -0.190 0.000 0.807 295 K HN 0.636 nan 8.250 nan 0.000 0.497 296 Y N 0.508 120.857 120.300 0.081 0.000 2.885 296 Y HA 0.020 4.572 4.550 0.003 0.000 0.380 296 Y C 1.725 177.671 175.900 0.077 0.000 1.064 296 Y CA -0.629 57.530 58.100 0.098 0.000 1.676 296 Y CB -0.119 38.384 38.460 0.072 0.000 1.633 296 Y HN 0.012 nan 8.280 nan 0.000 0.473 297 S N 1.039 116.843 115.700 0.173 0.000 2.368 297 S HA -0.190 4.282 4.470 0.003 0.000 0.225 297 S C 1.749 176.446 174.600 0.162 0.000 1.030 297 S CA 1.838 60.111 58.200 0.122 0.000 0.999 297 S CB -0.190 63.061 63.200 0.084 0.000 0.844 297 S HN 0.765 nan 8.310 nan 0.000 0.459 298 D N -0.427 120.114 120.400 0.234 0.000 2.363 298 D HA 0.148 4.790 4.640 0.003 0.000 0.226 298 D C 1.290 177.837 176.300 0.412 0.000 1.020 298 D CA 0.937 55.131 54.000 0.324 0.000 0.892 298 D CB -0.789 40.244 40.800 0.389 0.000 0.900 298 D HN 0.512 nan 8.370 nan 0.000 0.531 299 G N -0.708 108.216 108.800 0.206 0.000 2.175 299 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 299 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 299 G C -0.441 174.260 174.900 -0.333 0.000 0.982 299 G CA -0.145 44.837 45.100 -0.197 0.000 0.641 299 G HN 0.239 nan 8.290 nan 0.000 0.527 300 W N 0.103 121.517 121.300 0.190 0.000 2.469 300 W HA 0.829 5.491 4.660 0.003 0.000 0.320 300 W C 0.353 176.919 176.519 0.078 0.000 1.086 300 W CA -0.875 56.576 57.345 0.176 0.000 1.211 300 W CB 1.174 30.745 29.460 0.185 0.000 1.298 300 W HN 0.224 nan 8.180 nan 0.000 0.525 301 I N 1.583 122.277 120.570 0.206 0.000 2.827 301 I HA 0.226 4.397 4.170 0.003 0.000 0.298 301 I C -0.854 175.288 176.117 0.041 0.000 1.235 301 I CA -1.011 60.230 61.300 -0.098 0.000 1.021 301 I CB 2.016 39.622 38.000 -0.656 0.000 1.259 301 I HN 0.424 nan 8.210 nan 0.000 0.427 302 E N 5.629 125.778 120.200 -0.086 0.000 2.180 302 E HA 0.151 4.503 4.350 0.003 0.000 0.283 302 E C -0.377 176.023 176.600 -0.332 0.000 1.061 302 E CA 0.010 56.105 56.400 -0.509 0.000 0.861 302 E CB 1.122 30.426 29.700 -0.659 0.000 1.056 302 E HN 0.614 nan 8.360 nan 0.000 0.407 303 I N 4.045 124.419 120.570 -0.327 0.000 4.154 303 I HA 0.385 4.557 4.170 0.003 0.000 0.334 303 I C -0.449 175.540 176.117 -0.213 0.000 1.371 303 I CA 0.148 61.293 61.300 -0.259 0.000 1.110 303 I CB 0.714 38.500 38.000 -0.356 0.000 1.085 303 I HN 0.572 nan 8.210 nan 0.000 0.398 304 A N -1.007 121.691 122.820 -0.203 0.000 2.515 304 A HA 0.761 5.083 4.320 0.003 0.000 0.292 304 A C -0.623 176.908 177.584 -0.088 0.000 1.065 304 A CA 0.142 52.116 52.037 -0.105 0.000 0.641 304 A CB 0.498 19.453 19.000 -0.075 0.000 1.306 304 A HN 0.135 nan 8.150 nan 0.000 0.441 305 T N -2.007 112.545 114.554 -0.004 0.000 2.816 305 T HA 0.934 5.285 4.350 0.003 0.000 0.299 305 T C -0.747 174.007 174.700 0.091 0.000 1.230 305 T CA 0.032 62.108 62.100 -0.041 0.000 1.007 305 T CB 1.447 70.288 68.868 -0.045 0.000 1.289 305 T HN 2.289 nan 8.240 nan 0.000 0.508 306 F N -1.764 118.087 119.950 -0.165 0.000 2.858 306 F HA 0.897 5.426 4.527 0.003 0.000 0.319 306 F C -0.627 174.808 175.800 -0.607 0.000 1.166 306 F CA -0.339 57.503 58.000 -0.263 0.000 0.899 306 F CB 0.971 39.863 39.000 -0.179 0.000 1.332 306 F HN 1.222 nan 8.300 nan 0.000 0.461 307 G N 0.235 108.936 108.800 -0.166 0.000 2.428 307 G HA2 0.546 4.507 3.960 0.003 0.000 0.304 307 G HA3 0.546 4.507 3.960 0.003 0.000 0.304 307 G C -2.427 172.425 174.900 -0.080 0.000 1.303 307 G CA -0.811 43.939 45.100 -0.583 0.000 0.825 307 G HN 0.835 nan 8.290 nan 0.000 0.484 308 I N 1.131 121.762 120.570 0.103 0.000 2.410 308 I HA 0.274 4.446 4.170 0.003 0.000 0.286 308 I C -0.396 175.953 176.117 0.385 0.000 1.009 308 I CA -0.640 60.758 61.300 0.164 0.000 1.111 308 I CB 1.504 39.567 38.000 0.106 0.000 1.262 308 I HN 0.502 nan 8.210 nan 0.000 0.443 309 Y N 3.573 124.074 120.300 0.336 0.000 2.903 309 Y HA -0.128 4.423 4.550 0.003 0.000 0.338 309 Y C 1.479 177.516 175.900 0.228 0.000 1.265 309 Y CA 0.331 58.586 58.100 0.259 0.000 1.532 309 Y CB 0.544 39.131 38.460 0.212 0.000 1.293 309 Y HN 0.558 nan 8.280 nan 0.000 0.609 310 S N 4.105 120.037 115.700 0.387 0.000 2.562 310 S HA 0.065 4.536 4.470 0.003 0.000 0.281 310 S C -1.517 173.203 174.600 0.199 0.000 1.333 310 S CA -1.408 56.931 58.200 0.232 0.000 1.052 310 S CB 0.823 64.117 63.200 0.156 0.000 0.884 310 S HN 0.411 nan 8.310 nan 0.000 0.506 311 P HA -0.046 nan 4.420 nan 0.000 0.221 311 P C 1.539 178.882 177.300 0.072 0.000 1.150 311 P CA 1.069 64.235 63.100 0.110 0.000 0.800 311 P CB -0.197 31.551 31.700 0.080 0.000 0.787 312 T N -2.262 112.327 114.554 0.058 0.000 2.708 312 T HA -0.162 4.190 4.350 0.003 0.000 0.266 312 T C 1.942 176.635 174.700 -0.013 0.000 1.037 312 T CA 1.434 63.547 62.100 0.021 0.000 1.146 312 T CB -1.267 67.616 68.868 0.025 0.000 0.865 312 T HN -0.002 nan 8.240 nan 0.000 0.435 313 A N 1.579 124.389 122.820 -0.015 0.000 1.872 313 A HA 0.185 4.507 4.320 0.003 0.000 0.214 313 A C 2.346 179.840 177.584 -0.150 0.000 1.187 313 A CA 1.120 53.053 52.037 -0.173 0.000 0.614 313 A CB -0.874 17.998 19.000 -0.212 0.000 0.826 313 A HN 0.396 nan 8.150 nan 0.000 0.442 314 L N -0.175 121.089 121.223 0.069 0.000 2.127 314 L HA -0.173 4.169 4.340 0.003 0.000 0.211 314 L C 2.915 179.859 176.870 0.124 0.000 1.089 314 L CA 1.750 56.701 54.840 0.185 0.000 0.757 314 L CB -1.327 40.864 42.059 0.221 0.000 0.899 314 L HN 0.434 nan 8.230 nan 0.000 0.434 315 A N -0.911 121.935 122.820 0.044 0.000 1.858 315 A HA -0.168 4.153 4.320 0.003 0.000 0.216 315 A C 2.011 179.560 177.584 -0.058 0.000 1.190 315 A CA 1.222 53.259 52.037 -0.000 0.000 0.617 315 A CB -0.488 18.501 19.000 -0.018 0.000 0.827 315 A HN 0.398 nan 8.150 nan 0.000 0.443 316 E N -1.343 118.779 120.200 -0.129 0.000 2.394 316 E HA -0.216 4.135 4.350 0.003 0.000 0.202 316 E C 0.301 176.574 176.600 -0.545 0.000 1.029 316 E CA 1.262 57.468 56.400 -0.323 0.000 0.855 316 E CB -0.282 29.173 29.700 -0.408 0.000 0.770 316 E HN 0.883 nan 8.360 nan 0.000 0.527 317 Y N -1.077 119.177 120.300 -0.077 0.000 2.610 317 Y HA 0.122 4.674 4.550 0.003 0.000 0.254 317 Y C 0.005 175.906 175.900 0.001 0.000 1.110 317 Y CA -0.537 57.551 58.100 -0.020 0.000 1.238 317 Y CB 0.912 39.393 38.460 0.035 0.000 1.322 317 Y HN -0.173 nan 8.280 nan 0.000 0.547 318 D N 1.297 121.744 120.400 0.078 0.000 2.716 318 D HA -0.176 4.466 4.640 0.003 0.000 0.239 318 D C -0.813 175.542 176.300 0.091 0.000 1.125 318 D CA 0.661 54.693 54.000 0.052 0.000 0.681 318 D CB -1.143 39.670 40.800 0.021 0.000 1.070 318 D HN 0.344 nan 8.370 nan 0.000 0.432 319 I N 0.924 121.573 120.570 0.131 0.000 2.328 319 I HA 0.230 4.402 4.170 0.003 0.000 0.287 319 I C -0.911 175.260 176.117 0.090 0.000 1.012 319 I CA -1.755 59.637 61.300 0.153 0.000 1.195 319 I CB 1.564 39.700 38.000 0.227 0.000 1.350 319 I HN -0.119 nan 8.210 nan 0.000 0.464 320 P HA -0.083 nan 4.420 nan 0.000 0.222 320 P C 0.031 177.195 177.300 -0.226 0.000 1.153 320 P CA 1.092 64.082 63.100 -0.183 0.000 0.798 320 P CB 0.237 31.703 31.700 -0.390 0.000 0.796 321 Y N 1.484 121.823 120.300 0.066 0.000 2.403 321 Y HA 0.398 4.950 4.550 0.003 0.000 0.323 321 Y C -1.637 174.310 175.900 0.079 0.000 1.226 321 Y CA -2.894 55.241 58.100 0.059 0.000 1.235 321 Y CB 0.166 38.652 38.460 0.043 0.000 1.248 321 Y HN -0.103 nan 8.280 nan 0.000 0.489 322 P HA 0.165 nan 4.420 nan 0.000 0.279 322 P C -1.147 176.246 177.300 0.154 0.000 1.239 322 P CA -0.099 63.109 63.100 0.180 0.000 0.789 322 P CB 1.660 33.437 31.700 0.129 0.000 0.933 323 V N 4.478 124.495 119.914 0.171 0.000 2.525 323 V HA 0.296 4.418 4.120 0.003 0.000 0.299 323 V C 0.198 176.287 176.094 -0.007 0.000 1.034 323 V CA -0.609 61.761 62.300 0.117 0.000 0.863 323 V CB 1.866 33.841 31.823 0.253 0.000 0.999 323 V HN 0.609 nan 8.190 nan 0.000 0.423 324 M N 5.552 125.089 119.600 -0.105 0.000 2.157 324 M HA 0.424 4.906 4.480 0.003 0.000 0.354 324 M C -0.605 175.519 176.300 -0.292 0.000 1.170 324 M CA 0.180 55.370 55.300 -0.183 0.000 1.060 324 M CB 0.795 33.285 32.600 -0.184 0.000 1.615 324 M HN 0.851 nan 8.290 nan 0.000 0.460 325 N N 6.156 124.647 118.700 -0.349 0.000 2.399 325 N HA 0.475 5.216 4.740 0.003 0.000 0.280 325 N C -2.146 173.304 175.510 -0.099 0.000 1.008 325 N CA -0.529 52.307 53.050 -0.357 0.000 0.894 325 N CB 1.563 39.645 38.487 -0.675 0.000 1.273 325 N HN 0.589 nan 8.380 nan 0.000 0.486 326 L N 2.781 123.968 121.223 -0.060 0.000 2.409 326 L HA 0.823 5.165 4.340 0.003 0.000 0.272 326 L C -0.701 176.232 176.870 0.104 0.000 0.980 326 L CA -0.478 54.395 54.840 0.055 0.000 0.826 326 L CB 1.033 43.068 42.059 -0.041 0.000 1.268 326 L HN 0.603 nan 8.230 nan 0.000 0.407 327 G N 3.819 112.711 108.800 0.153 0.000 2.714 327 G HA2 0.786 4.747 3.960 0.003 0.000 0.292 327 G HA3 0.786 4.747 3.960 0.003 0.000 0.292 327 G C -1.768 173.213 174.900 0.135 0.000 1.308 327 G CA -0.420 44.790 45.100 0.184 0.000 0.964 327 G HN 1.173 nan 8.290 nan 0.000 0.484 328 L N -1.743 119.561 121.223 0.135 0.000 2.518 328 L HA 0.873 5.214 4.340 0.003 0.000 0.257 328 L C -0.128 176.789 176.870 0.078 0.000 0.980 328 L CA -0.894 53.981 54.840 0.058 0.000 0.837 328 L CB 1.616 43.662 42.059 -0.022 0.000 1.410 328 L HN 0.881 nan 8.230 nan 0.000 0.410 329 G N 1.209 110.023 108.800 0.024 0.000 2.351 329 G HA2 0.467 4.429 3.960 0.003 0.000 0.287 329 G HA3 0.467 4.429 3.960 0.003 0.000 0.287 329 G C 0.595 175.511 174.900 0.027 0.000 1.159 329 G CA -0.102 45.018 45.100 0.034 0.000 0.929 329 G HN 0.699 nan 8.290 nan 0.000 0.435 330 V N 2.918 122.885 119.914 0.088 0.000 2.358 330 V HA -0.148 3.974 4.120 0.003 0.000 0.246 330 V C 2.714 178.803 176.094 -0.007 0.000 1.047 330 V CA 2.098 64.419 62.300 0.035 0.000 1.035 330 V CB -0.425 31.441 31.823 0.071 0.000 0.658 330 V HN 0.701 nan 8.190 nan 0.000 0.452 331 E N 0.100 120.311 120.200 0.018 0.000 2.070 331 E HA -0.276 4.076 4.350 0.003 0.000 0.197 331 E C 2.330 178.913 176.600 -0.029 0.000 1.004 331 E CA 1.882 58.267 56.400 -0.026 0.000 0.805 331 E CB -0.399 29.301 29.700 -0.000 0.000 0.744 331 E HN 0.493 nan 8.360 nan 0.000 0.451 332 R N 0.371 120.863 120.500 -0.014 0.000 2.081 332 R HA -0.086 4.256 4.340 0.003 0.000 0.235 332 R C 2.323 178.622 176.300 -0.001 0.000 1.131 332 R CA 1.139 57.238 56.100 -0.001 0.000 0.960 332 R CB -0.390 29.903 30.300 -0.011 0.000 0.856 332 R HN 0.261 nan 8.270 nan 0.000 0.436 333 L N 0.276 121.486 121.223 -0.021 0.000 2.191 333 L HA -0.089 4.252 4.340 0.003 0.000 0.212 333 L C 2.238 179.121 176.870 0.021 0.000 1.103 333 L CA 1.421 56.249 54.840 -0.020 0.000 0.769 333 L CB -0.396 41.591 42.059 -0.119 0.000 0.908 333 L HN 0.409 nan 8.230 nan 0.000 0.438 334 A N -0.418 122.425 122.820 0.037 0.000 1.897 334 A HA -0.211 4.111 4.320 0.003 0.000 0.215 334 A C 2.166 179.847 177.584 0.161 0.000 1.181 334 A CA 1.258 53.377 52.037 0.136 0.000 0.620 334 A CB -0.392 18.599 19.000 -0.015 0.000 0.821 334 A HN 0.399 nan 8.150 nan 0.000 0.443 335 M N -0.648 118.988 119.600 0.060 0.000 2.195 335 M HA -0.144 4.337 4.480 0.003 0.000 0.260 335 M C 1.928 178.314 176.300 0.143 0.000 1.066 335 M CA 1.505 56.880 55.300 0.125 0.000 1.089 335 M CB -0.415 32.240 32.600 0.091 0.000 1.377 335 M HN 0.439 nan 8.290 nan 0.000 0.411 336 I N -0.455 120.138 120.570 0.039 0.000 2.339 336 I HA -0.233 3.939 4.170 0.003 0.000 0.245 336 I C 1.977 177.978 176.117 -0.194 0.000 1.096 336 I CA 0.945 62.194 61.300 -0.085 0.000 1.408 336 I CB -0.179 37.725 38.000 -0.159 0.000 1.092 336 I HN 0.219 nan 8.210 nan 0.000 0.423 337 L N -0.606 120.498 121.223 -0.198 0.000 2.275 337 L HA -0.176 4.166 4.340 0.003 0.000 0.215 337 L C 1.209 177.705 176.870 -0.623 0.000 1.119 337 L CA 1.312 55.908 54.840 -0.406 0.000 0.790 337 L CB -0.329 41.518 42.059 -0.354 0.000 0.919 337 L HN 0.308 nan 8.230 nan 0.000 0.443 338 Y N -0.923 119.406 120.300 0.049 0.000 2.641 338 Y HA 0.365 4.917 4.550 0.003 0.000 0.248 338 Y C 1.401 177.356 175.900 0.091 0.000 1.170 338 Y CA -0.167 58.005 58.100 0.121 0.000 1.201 338 Y CB 0.612 39.224 38.460 0.253 0.000 1.232 338 Y HN 0.080 nan 8.280 nan 0.000 0.537 339 G N 0.511 109.373 108.800 0.104 0.000 2.333 339 G HA2 -0.314 3.648 3.960 0.003 0.000 0.296 339 G HA3 -0.314 3.648 3.960 0.003 0.000 0.296 339 G C -0.764 174.110 174.900 -0.044 0.000 1.059 339 G CA -0.096 45.003 45.100 -0.001 0.000 1.050 339 G HN 0.318 nan 8.290 nan 0.000 0.508 340 Y N -0.927 119.382 120.300 0.015 0.000 2.549 340 Y HA 0.562 5.114 4.550 0.003 0.000 0.339 340 Y C 1.080 176.989 175.900 0.016 0.000 1.053 340 Y CA -1.104 57.002 58.100 0.010 0.000 1.105 340 Y CB 1.550 40.009 38.460 -0.002 0.000 1.258 340 Y HN 0.126 nan 8.280 nan 0.000 0.478 341 D N -0.908 119.604 120.400 0.187 0.000 2.457 341 D HA -0.025 4.617 4.640 0.003 0.000 0.254 341 D C -0.583 175.777 176.300 0.100 0.000 1.097 341 D CA 0.474 54.540 54.000 0.111 0.000 0.870 341 D CB 0.955 41.787 40.800 0.054 0.000 1.253 341 D HN 0.417 nan 8.370 nan 0.000 0.500 342 D N 1.923 122.392 120.400 0.116 0.000 2.441 342 D HA 0.061 4.702 4.640 0.003 0.000 0.231 342 D C 1.250 177.573 176.300 0.038 0.000 1.073 342 D CA -0.525 53.520 54.000 0.075 0.000 0.850 342 D CB 2.069 42.913 40.800 0.074 0.000 1.062 342 D HN -0.273 nan 8.370 nan 0.000 0.524 343 V N 5.723 125.647 119.914 0.017 0.000 2.277 343 V HA -0.339 3.782 4.120 0.003 0.000 0.253 343 V C 2.150 178.198 176.094 -0.077 0.000 1.067 343 V CA 2.226 64.506 62.300 -0.033 0.000 1.047 343 V CB -0.124 31.697 31.823 -0.003 0.000 0.649 343 V HN 0.586 nan 8.190 nan 0.000 0.447 344 R N -0.535 119.932 120.500 -0.056 0.000 2.115 344 R HA -0.110 4.231 4.340 0.003 0.000 0.230 344 R C 2.376 178.483 176.300 -0.322 0.000 1.111 344 R CA 1.535 57.554 56.100 -0.135 0.000 0.976 344 R CB -0.336 29.886 30.300 -0.130 0.000 0.870 344 R HN 0.496 nan 8.270 nan 0.000 0.445 345 K N 0.195 120.474 120.400 -0.202 0.000 2.217 345 K HA -0.018 4.304 4.320 0.003 0.000 0.202 345 K C 2.035 178.618 176.600 -0.028 0.000 1.051 345 K CA 0.776 57.011 56.287 -0.086 0.000 0.952 345 K CB 0.034 32.583 32.500 0.081 0.000 0.736 345 K HN 0.182 nan 8.250 nan 0.000 0.453 346 M N 0.819 120.323 119.600 -0.160 0.000 2.193 346 M HA -0.106 4.375 4.480 0.003 0.000 0.265 346 M C 2.111 178.127 176.300 -0.473 0.000 1.071 346 M CA 1.452 56.412 55.300 -0.568 0.000 1.140 346 M CB 0.180 32.269 32.600 -0.852 0.000 1.369 346 M HN 0.071 nan 8.290 nan 0.000 0.423 347 V N -1.752 117.963 119.914 -0.331 0.000 2.825 347 V HA -0.068 4.054 4.120 0.003 0.000 0.246 347 V C 0.195 176.056 176.094 -0.389 0.000 1.068 347 V CA 0.741 62.852 62.300 -0.315 0.000 1.088 347 V CB -0.610 30.859 31.823 -0.590 0.000 0.733 347 V HN 0.464 nan 8.190 nan 0.000 0.468 348 Y N 1.911 122.198 120.300 -0.022 0.000 2.557 348 Y HA 0.492 5.043 4.550 0.003 0.000 0.352 348 Y C -1.363 174.565 175.900 0.048 0.000 0.918 348 Y CA -2.782 55.332 58.100 0.023 0.000 1.232 348 Y CB 0.094 38.573 38.460 0.031 0.000 1.235 348 Y HN 0.231 nan 8.280 nan 0.000 0.596 349 P HA -0.270 nan 4.420 nan 0.000 0.215 349 P C 0.829 178.257 177.300 0.212 0.000 1.163 349 P CA 1.824 65.022 63.100 0.164 0.000 0.894 349 P CB 0.640 32.416 31.700 0.126 0.000 0.791 350 Q N 0.172 120.083 119.800 0.184 0.000 1.985 350 Q HA -0.143 4.199 4.340 0.003 0.000 0.207 350 Q C 2.503 178.599 176.000 0.160 0.000 0.996 350 Q CA 1.582 57.468 55.803 0.138 0.000 0.851 350 Q CB -1.459 27.342 28.738 0.104 0.000 0.921 350 Q HN 0.263 nan 8.270 nan 0.000 0.418 351 I N -0.250 120.452 120.570 0.219 0.000 2.399 351 I HA -0.264 3.907 4.170 0.003 0.000 0.254 351 I C 0.815 177.073 176.117 0.234 0.000 1.146 351 I CA 1.137 62.561 61.300 0.206 0.000 1.412 351 I CB -0.111 38.028 38.000 0.232 0.000 1.076 351 I HN 0.297 nan 8.210 nan 0.000 0.432 352 H N 0.250 119.407 119.070 0.145 0.000 2.605 352 H HA 0.296 4.853 4.556 0.003 0.000 0.308 352 H C 1.375 176.834 175.328 0.218 0.000 1.080 352 H CA 0.019 56.164 56.048 0.161 0.000 1.119 352 H CB -0.293 29.561 29.762 0.154 0.000 1.479 352 H HN 0.247 nan 8.280 nan 0.000 0.537 353 G N 1.057 110.057 108.800 0.333 0.000 2.269 353 G HA2 -0.385 3.576 3.960 0.003 0.000 0.277 353 G HA3 -0.385 3.576 3.960 0.003 0.000 0.277 353 G C 0.600 175.781 174.900 0.468 0.000 1.008 353 G CA 0.509 45.916 45.100 0.510 0.000 0.774 353 G HN 0.403 nan 8.290 nan 0.000 0.511 354 E N 0.265 120.656 120.200 0.317 0.000 2.325 354 E HA 0.427 4.779 4.350 0.003 0.000 0.295 354 E C 1.363 178.096 176.600 0.223 0.000 1.461 354 E CA -0.309 56.244 56.400 0.255 0.000 1.698 354 E CB -0.377 29.450 29.700 0.212 0.000 1.496 354 E HN 0.731 nan 8.360 nan 0.000 0.474 355 I N -2.214 118.519 120.570 0.272 0.000 2.924 355 I HA 0.730 4.902 4.170 0.003 0.000 0.316 355 I C -0.249 176.050 176.117 0.303 0.000 1.014 355 I CA -1.364 60.068 61.300 0.219 0.000 1.106 355 I CB 1.656 39.758 38.000 0.169 0.000 1.311 355 I HN -0.168 nan 8.210 nan 0.000 0.502 356 K N 3.351 123.875 120.400 0.205 0.000 2.580 356 K HA 0.533 4.855 4.320 0.003 0.000 0.258 356 K C -2.231 174.333 176.600 -0.059 0.000 0.936 356 K CA -0.408 56.004 56.287 0.208 0.000 0.852 356 K CB 1.349 33.940 32.500 0.152 0.000 1.329 356 K HN 0.772 nan 8.250 nan 0.000 0.430 357 L N 2.609 123.691 121.223 -0.236 0.000 2.332 357 L HA 0.630 4.971 4.340 0.003 0.000 0.269 357 L C 0.265 177.077 176.870 -0.096 0.000 1.016 357 L CA -1.088 53.566 54.840 -0.310 0.000 0.809 357 L CB 1.896 43.587 42.059 -0.613 0.000 1.280 357 L HN 0.959 nan 8.230 nan 0.000 0.447 358 S N -1.545 114.105 115.700 -0.083 0.000 2.690 358 S HA 0.242 4.714 4.470 0.003 0.000 0.291 358 S C 0.333 174.912 174.600 -0.035 0.000 1.138 358 S CA -0.769 57.411 58.200 -0.033 0.000 1.013 358 S CB 1.768 64.957 63.200 -0.018 0.000 1.053 358 S HN 0.554 nan 8.310 nan 0.000 0.539 359 D N 0.424 120.812 120.400 -0.020 0.000 2.123 359 D HA -0.108 4.534 4.640 0.003 0.000 0.196 359 D C 1.807 178.092 176.300 -0.025 0.000 0.992 359 D CA 0.888 54.879 54.000 -0.016 0.000 0.833 359 D CB -0.439 40.358 40.800 -0.006 0.000 0.954 359 D HN 0.399 nan 8.370 nan 0.000 0.455 360 L N 1.613 122.826 121.223 -0.016 0.000 1.990 360 L HA -0.189 4.153 4.340 0.003 0.000 0.213 360 L C 1.514 178.343 176.870 -0.068 0.000 1.072 360 L CA 1.919 56.744 54.840 -0.026 0.000 0.755 360 L CB -0.816 41.252 42.059 0.014 0.000 0.889 360 L HN -0.106 nan 8.230 nan 0.000 0.432 361 D N -0.451 119.907 120.400 -0.070 0.000 2.123 361 D HA -0.210 4.432 4.640 0.003 0.000 0.196 361 D C 2.337 178.565 176.300 -0.120 0.000 0.992 361 D CA 1.942 55.878 54.000 -0.106 0.000 0.833 361 D CB -0.049 40.671 40.800 -0.132 0.000 0.954 361 D HN 0.454 nan 8.370 nan 0.000 0.455 362 I N 1.136 121.647 120.570 -0.098 0.000 2.252 362 I HA -0.209 3.963 4.170 0.003 0.000 0.245 362 I C 2.518 178.585 176.117 -0.083 0.000 1.102 362 I CA 0.817 62.070 61.300 -0.078 0.000 1.385 362 I CB -0.108 37.875 38.000 -0.028 0.000 1.064 362 I HN -0.098 nan 8.210 nan 0.000 0.414 363 A N 0.843 123.614 122.820 -0.083 0.000 1.933 363 A HA -0.262 4.059 4.320 0.003 0.000 0.218 363 A C 2.358 179.860 177.584 -0.138 0.000 1.175 363 A CA 1.947 53.926 52.037 -0.096 0.000 0.628 363 A CB -0.654 18.294 19.000 -0.087 0.000 0.814 363 A HN 0.413 nan 8.150 nan 0.000 0.444 364 R N -0.412 119.992 120.500 -0.160 0.000 2.189 364 R HA -0.080 4.262 4.340 0.003 0.000 0.223 364 R C 1.210 177.406 176.300 -0.172 0.000 1.092 364 R CA 1.421 57.408 56.100 -0.189 0.000 0.989 364 R CB -0.090 30.099 30.300 -0.184 0.000 0.876 364 R HN 0.363 nan 8.270 nan 0.000 0.457 365 E N 0.287 120.395 120.200 -0.154 0.000 2.478 365 E HA 0.057 4.408 4.350 0.003 0.000 0.194 365 E C -0.026 176.450 176.600 -0.208 0.000 1.045 365 E CA 0.246 56.551 56.400 -0.159 0.000 0.868 365 E CB 0.291 29.921 29.700 -0.116 0.000 0.885 365 E HN 0.423 nan 8.360 nan 0.000 0.505 366 I N 2.343 122.797 120.570 -0.195 0.000 2.308 366 I HA 0.068 4.240 4.170 0.003 0.000 0.293 366 I C 0.163 176.115 176.117 -0.275 0.000 1.078 366 I CA -0.180 60.991 61.300 -0.216 0.000 1.292 366 I CB 0.352 38.274 38.000 -0.130 0.000 1.423 366 I HN -0.393 nan 8.210 nan 0.000 0.493 367 K N 4.434 124.555 120.400 -0.465 0.000 2.221 367 K HA 0.554 4.876 4.320 0.003 0.000 0.243 367 K C -0.827 175.596 176.600 -0.295 0.000 0.968 367 K CA -0.640 55.368 56.287 -0.466 0.000 0.846 367 K CB 2.075 34.118 32.500 -0.761 0.000 1.141 367 K HN 0.186 nan 8.250 nan 0.000 0.434 368 V N 3.437 123.265 119.914 -0.144 0.000 2.432 368 V HA 0.124 4.245 4.120 0.003 0.000 0.271 368 V C 1.365 177.513 176.094 0.090 0.000 1.046 368 V CA -0.171 62.102 62.300 -0.045 0.000 0.945 368 V CB 1.198 32.925 31.823 -0.160 0.000 0.992 368 V HN 0.697 nan 8.190 nan 0.000 0.471 369 K N 3.602 124.104 120.400 0.170 0.000 1.975 369 K HA 0.019 4.340 4.320 0.003 0.000 0.210 369 K C 0.718 177.338 176.600 0.033 0.000 1.041 369 K CA 1.060 57.438 56.287 0.152 0.000 0.942 369 K CB 0.182 32.702 32.500 0.033 0.000 0.729 369 K HN 0.656 nan 8.250 nan 0.000 0.439 370 E N 1.242 121.448 120.200 0.011 0.000 2.167 370 E HA 0.178 4.529 4.350 0.003 0.000 0.284 370 E C -1.295 175.343 176.600 0.062 0.000 1.016 370 E CA -0.250 56.180 56.400 0.050 0.000 0.817 370 E CB 1.847 31.628 29.700 0.135 0.000 1.080 370 E HN -0.004 nan 8.360 nan 0.000 0.397 371 V N 5.395 125.327 119.914 0.030 0.000 2.577 371 V HA 0.234 4.355 4.120 0.003 0.000 0.303 371 V C -2.319 173.792 176.094 0.028 0.000 1.042 371 V CA -2.230 60.073 62.300 0.005 0.000 0.872 371 V CB 2.028 33.798 31.823 -0.089 0.000 0.998 371 V HN 0.519 nan 8.190 nan 0.000 0.423 372 P HA -0.011 nan 4.420 nan 0.000 0.261 372 P C 0.249 177.557 177.300 0.013 0.000 1.165 372 P CA 0.447 63.570 63.100 0.039 0.000 0.759 372 P CB 0.420 32.158 31.700 0.064 0.000 0.772 373 Q N 0.607 120.408 119.800 0.002 0.000 2.319 373 Q HA 0.088 4.430 4.340 0.003 0.000 0.202 373 Q C 0.126 176.124 176.000 -0.004 0.000 0.896 373 Q CA 0.851 56.652 55.803 -0.002 0.000 0.942 373 Q CB 0.315 29.051 28.738 -0.003 0.000 1.083 373 Q HN 0.434 nan 8.270 nan 0.000 0.510 374 T N -0.298 114.251 114.554 -0.008 0.000 2.856 374 T HA 0.474 4.826 4.350 0.003 0.000 0.283 374 T C 0.960 175.652 174.700 -0.013 0.000 1.008 374 T CA 0.009 62.104 62.100 -0.010 0.000 0.997 374 T CB 1.915 70.773 68.868 -0.016 0.000 0.992 374 T HN 0.051 nan 8.240 nan 0.000 0.454 375 A N 2.438 125.256 122.820 -0.003 0.000 1.978 375 A HA -0.074 4.248 4.320 0.003 0.000 0.220 375 A C 2.224 179.795 177.584 -0.020 0.000 1.170 375 A CA 1.577 53.614 52.037 0.000 0.000 0.636 375 A CB -0.917 18.091 19.000 0.014 0.000 0.810 375 A HN 0.666 nan 8.150 nan 0.000 0.448 376 V N -0.213 119.683 119.914 -0.029 0.000 2.295 376 V HA -0.173 3.948 4.120 0.003 0.000 0.246 376 V C 2.843 178.807 176.094 -0.216 0.000 1.049 376 V CA 1.970 64.224 62.300 -0.076 0.000 1.024 376 V CB -1.575 30.235 31.823 -0.021 0.000 0.648 376 V HN 0.587 nan 8.190 nan 0.000 0.447 377 G N -0.340 108.373 108.800 -0.146 0.000 2.422 377 G HA2 -0.203 3.759 3.960 0.003 0.000 0.218 377 G HA3 -0.203 3.759 3.960 0.003 0.000 0.218 377 G C 1.613 176.440 174.900 -0.122 0.000 1.146 377 G CA 0.856 45.864 45.100 -0.153 0.000 0.769 377 G HN 0.425 nan 8.290 nan 0.000 0.547 378 L N 0.035 121.226 121.223 -0.052 0.000 2.042 378 L HA -0.130 4.212 4.340 0.003 0.000 0.210 378 L C 3.070 179.906 176.870 -0.056 0.000 1.076 378 L CA 1.529 56.377 54.840 0.013 0.000 0.749 378 L CB -0.353 41.731 42.059 0.042 0.000 0.893 378 L HN 0.256 nan 8.230 nan 0.000 0.432 379 K N 0.251 120.577 120.400 -0.124 0.000 2.009 379 K HA -0.191 4.131 4.320 0.003 0.000 0.210 379 K C 2.008 178.438 176.600 -0.282 0.000 1.049 379 K CA 1.493 57.687 56.287 -0.155 0.000 0.929 379 K CB -0.384 32.029 32.500 -0.144 0.000 0.714 379 K HN 0.273 nan 8.250 nan 0.000 0.440 380 I N 1.445 121.684 120.570 -0.552 0.000 2.145 380 I HA -0.349 3.822 4.170 0.003 0.000 0.244 380 I C 2.657 178.636 176.117 -0.229 0.000 1.075 380 I CA 1.513 62.488 61.300 -0.542 0.000 1.332 380 I CB -0.662 37.021 38.000 -0.528 0.000 1.033 380 I HN 0.192 nan 8.210 nan 0.000 0.410 381 A N -0.051 122.656 122.820 -0.189 0.000 1.902 381 A HA -0.284 4.037 4.320 0.003 0.000 0.217 381 A C 2.311 179.781 177.584 -0.189 0.000 1.181 381 A CA 1.837 53.756 52.037 -0.196 0.000 0.623 381 A CB -0.734 18.115 19.000 -0.251 0.000 0.818 381 A HN 0.493 nan 8.150 nan 0.000 0.443 382 Q N -0.230 119.488 119.800 -0.137 0.000 2.096 382 Q HA -0.166 4.175 4.340 0.003 0.000 0.204 382 Q C 2.339 178.319 176.000 -0.033 0.000 0.982 382 Q CA 2.017 57.775 55.803 -0.075 0.000 0.850 382 Q CB -0.128 28.594 28.738 -0.026 0.000 0.901 382 Q HN 0.681 nan 8.270 nan 0.000 0.422 383 S N 0.290 115.982 115.700 -0.013 0.000 2.383 383 S HA -0.098 4.373 4.470 0.003 0.000 0.227 383 S C 1.819 176.447 174.600 0.046 0.000 1.026 383 S CA 0.978 59.207 58.200 0.049 0.000 0.981 383 S CB -0.176 63.097 63.200 0.122 0.000 0.818 383 S HN 0.366 nan 8.310 nan 0.000 0.472 384 I N 1.282 121.868 120.570 0.026 0.000 2.394 384 I HA -0.108 4.063 4.170 0.003 0.000 0.251 384 I C 1.981 178.132 176.117 0.057 0.000 1.136 384 I CA 0.850 62.186 61.300 0.060 0.000 1.425 384 I CB -0.433 37.613 38.000 0.078 0.000 1.079 384 I HN 0.168 nan 8.210 nan 0.000 0.425 385 V N 0.323 120.253 119.914 0.026 0.000 2.446 385 V HA -0.169 3.952 4.120 0.003 0.000 0.244 385 V C 2.430 178.543 176.094 0.032 0.000 1.039 385 V CA 1.555 63.880 62.300 0.042 0.000 1.045 385 V CB -0.609 31.212 31.823 -0.003 0.000 0.681 385 V HN 0.332 nan 8.190 nan 0.000 0.459 386 E N 2.016 122.223 120.200 0.011 0.000 2.035 386 E HA -0.278 4.073 4.350 0.003 0.000 0.204 386 E C 2.237 178.815 176.600 -0.036 0.000 1.025 386 E CA 2.691 59.090 56.400 -0.001 0.000 0.835 386 E CB -0.710 29.000 29.700 0.017 0.000 0.764 386 E HN 0.660 nan 8.360 nan 0.000 0.457 387 T N -2.467 112.074 114.554 -0.021 0.000 3.160 387 T HA 0.261 4.613 4.350 0.003 0.000 0.257 387 T C 1.572 176.190 174.700 -0.137 0.000 1.147 387 T CA 0.816 62.873 62.100 -0.072 0.000 1.064 387 T CB -0.037 68.872 68.868 0.069 0.000 0.949 387 T HN 0.235 nan 8.240 nan 0.000 0.526 388 A N 1.393 124.172 122.820 -0.068 0.000 1.984 388 A HA 0.221 4.542 4.320 0.003 0.000 0.214 388 A C 2.216 179.740 177.584 -0.100 0.000 1.173 388 A CA 0.592 52.573 52.037 -0.094 0.000 0.673 388 A CB -0.207 18.800 19.000 0.012 0.000 0.830 388 A HN 0.587 nan 8.150 nan 0.000 0.453 389 E N 0.438 120.647 120.200 0.015 0.000 2.072 389 E HA -0.157 4.195 4.350 0.003 0.000 0.190 389 E C 1.871 178.426 176.600 -0.075 0.000 0.982 389 E CA 1.269 57.724 56.400 0.091 0.000 0.803 389 E CB -0.107 29.634 29.700 0.067 0.000 0.755 389 E HN 0.565 nan 8.360 nan 0.000 0.453 390 K N 0.480 120.732 120.400 -0.247 0.000 1.963 390 K HA -0.085 4.236 4.320 0.003 0.000 0.216 390 K C 1.072 177.411 176.600 -0.436 0.000 1.045 390 K CA 1.108 57.139 56.287 -0.427 0.000 0.954 390 K CB -0.238 31.783 32.500 -0.798 0.000 0.732 390 K HN 0.229 nan 8.250 nan 0.000 0.442 391 H N -0.001 118.886 119.070 -0.304 0.000 2.768 391 H HA 0.275 4.833 4.556 0.003 0.000 0.228 391 H C 0.147 175.280 175.328 -0.324 0.000 1.812 391 H CA 0.026 55.835 56.048 -0.399 0.000 1.273 391 H CB -0.046 29.069 29.762 -1.077 0.000 1.631 391 H HN 0.280 nan 8.280 nan 0.000 0.526 392 A N 0.304 123.016 122.820 -0.180 0.000 2.345 392 A HA 0.146 4.467 4.320 0.003 0.000 0.225 392 A C 1.363 178.860 177.584 -0.145 0.000 1.243 392 A CA -0.045 51.825 52.037 -0.278 0.000 0.875 392 A CB 0.452 19.194 19.000 -0.430 0.000 0.929 392 A HN 0.315 nan 8.150 nan 0.000 0.502 393 S N 0.125 115.796 115.700 -0.048 0.000 2.733 393 S HA 0.101 4.573 4.470 0.003 0.000 0.247 393 S C -0.084 174.539 174.600 0.038 0.000 1.043 393 S CA -0.450 57.748 58.200 -0.002 0.000 1.066 393 S CB 0.208 63.415 63.200 0.011 0.000 1.045 393 S HN 0.541 nan 8.310 nan 0.000 0.586 394 E N 3.558 123.809 120.200 0.084 0.000 2.463 394 E HA 0.086 4.438 4.350 0.003 0.000 0.248 394 E C -2.611 174.042 176.600 0.089 0.000 1.106 394 E CA -1.180 55.304 56.400 0.141 0.000 0.946 394 E CB -0.225 29.671 29.700 0.327 0.000 0.971 394 E HN 0.212 nan 8.360 nan 0.000 0.478 395 P HA -0.091 nan 4.420 nan 0.000 0.266 395 P C -0.180 177.132 177.300 0.020 0.000 1.195 395 P CA 0.272 63.387 63.100 0.024 0.000 0.768 395 P CB 0.534 32.241 31.700 0.012 0.000 0.838 396 S N 4.065 119.769 115.700 0.007 0.000 2.585 396 S HA 0.424 4.895 4.470 0.003 0.000 0.273 396 S C -2.185 172.404 174.600 -0.018 0.000 1.339 396 S CA -1.099 57.100 58.200 -0.003 0.000 1.028 396 S CB -0.118 63.075 63.200 -0.012 0.000 0.906 396 S HN 0.292 nan 8.310 nan 0.000 0.528 397 P HA 0.510 nan 4.420 nan 0.000 0.290 397 P C -0.449 176.820 177.300 -0.051 0.000 1.275 397 P CA -0.595 62.487 63.100 -0.029 0.000 0.841 397 P CB 0.857 32.535 31.700 -0.036 0.000 1.042 398 C N -0.769 118.504 119.300 -0.046 0.000 3.311 398 C HA 0.954 5.415 4.460 0.003 0.000 0.366 398 C C -0.522 174.368 174.990 -0.167 0.000 1.694 398 C CA -0.960 57.971 59.018 -0.145 0.000 1.244 398 C CB 1.195 28.874 27.740 -0.102 0.000 2.038 398 C HN 0.691 nan 8.230 nan 0.000 0.436 399 S N -0.692 114.729 115.700 -0.466 0.000 2.606 399 S HA 0.731 5.203 4.470 0.003 0.000 0.290 399 S C -1.849 172.394 174.600 -0.595 0.000 1.103 399 S CA -0.480 57.556 58.200 -0.272 0.000 0.870 399 S CB 0.591 63.656 63.200 -0.224 0.000 1.077 399 S HN 0.934 nan 8.310 nan 0.000 0.448 400 F N 2.360 122.348 119.950 0.064 0.000 2.601 400 F HA 0.576 5.105 4.527 0.002 0.000 0.309 400 F C -0.589 175.388 175.800 0.296 0.000 1.089 400 F CA -1.115 56.943 58.000 0.097 0.000 0.940 400 F CB 1.514 40.520 39.000 0.010 0.000 1.273 400 F HN 0.496 nan 8.300 nan 0.000 0.450 401 L N 2.664 124.173 121.223 0.477 0.000 2.315 401 L HA 0.572 4.914 4.340 0.003 0.000 0.283 401 L C 0.583 177.573 176.870 0.201 0.000 1.089 401 L CA 0.357 55.395 54.840 0.329 0.000 0.833 401 L CB 0.777 42.981 42.059 0.241 0.000 1.170 401 L HN 0.833 nan 8.230 nan 0.000 0.442 402 A N 5.389 128.290 122.820 0.135 0.000 1.887 402 A HA 0.175 4.497 4.320 0.003 0.000 0.212 402 A C 0.369 178.062 177.584 0.181 0.000 1.198 402 A CA 0.619 52.748 52.037 0.153 0.000 0.628 402 A CB -0.129 18.954 19.000 0.138 0.000 0.847 402 A HN 0.642 nan 8.150 nan 0.000 0.449 403 F N -1.044 118.863 119.950 -0.071 0.000 2.608 403 F HA 0.621 5.149 4.527 0.002 0.000 0.309 403 F C -1.130 174.602 175.800 -0.113 0.000 1.103 403 F CA -0.785 57.175 58.000 -0.066 0.000 0.954 403 F CB 1.555 40.527 39.000 -0.047 0.000 1.267 403 F HN 0.127 nan 8.300 nan 0.000 0.444 404 E N 3.705 123.437 120.200 -0.779 0.000 2.278 404 E HA 0.650 5.002 4.350 0.003 0.000 0.272 404 E C -0.985 175.042 176.600 -0.954 0.000 0.890 404 E CA -0.731 55.319 56.400 -0.584 0.000 0.770 404 E CB 2.045 31.568 29.700 -0.295 0.000 1.212 404 E HN 1.120 nan 8.360 nan 0.000 0.415 405 G N 2.705 111.154 108.800 -0.585 0.000 2.315 405 G HA2 0.215 4.177 3.960 0.003 0.000 0.294 405 G HA3 0.215 4.177 3.960 0.003 0.000 0.294 405 G C -1.632 173.267 174.900 -0.002 0.000 1.300 405 G CA -0.700 44.186 45.100 -0.357 0.000 0.843 405 G HN 0.557 nan 8.290 nan 0.000 0.527 406 E N -1.456 118.787 120.200 0.071 0.000 2.195 406 E HA 0.722 5.073 4.350 0.003 0.000 0.271 406 E C -0.186 176.494 176.600 0.133 0.000 0.923 406 E CA -1.030 55.429 56.400 0.098 0.000 0.790 406 E CB 2.118 31.846 29.700 0.048 0.000 1.155 406 E HN 0.918 nan 8.360 nan 0.000 0.402 407 M N 2.187 121.851 119.600 0.106 0.000 2.267 407 M HA 0.428 4.909 4.480 0.003 0.000 0.289 407 M C -1.013 175.313 176.300 0.044 0.000 1.043 407 M CA -0.628 54.716 55.300 0.074 0.000 0.928 407 M CB 1.663 34.298 32.600 0.060 0.000 1.613 407 M HN 0.729 nan 8.290 nan 0.000 0.450 408 M N 2.450 122.070 119.600 0.033 0.000 2.403 408 M HA -0.138 4.343 4.480 0.003 0.000 0.200 408 M C 0.712 177.026 176.300 0.023 0.000 0.565 408 M CA 1.233 56.547 55.300 0.023 0.000 0.507 408 M CB -2.297 30.313 32.600 0.016 0.000 1.535 408 M HN 1.433 nan 8.290 nan 0.000 0.891 409 G N 1.214 110.029 108.800 0.025 0.000 2.273 409 G HA2 -0.251 3.711 3.960 0.003 0.000 0.280 409 G HA3 -0.251 3.711 3.960 0.003 0.000 0.280 409 G C -0.085 174.829 174.900 0.022 0.000 1.047 409 G CA 0.893 46.006 45.100 0.022 0.000 0.869 409 G HN 1.080 nan 8.290 nan 0.000 0.502 410 R N -2.062 118.455 120.500 0.028 0.000 2.728 410 R HA 0.426 4.768 4.340 0.003 0.000 0.259 410 R C -0.951 175.370 176.300 0.036 0.000 1.057 410 R CA -1.160 54.956 56.100 0.028 0.000 0.908 410 R CB 0.267 30.582 30.300 0.026 0.000 1.259 410 R HN 0.017 nan 8.270 nan 0.000 0.472 411 N N 0.847 119.564 118.700 0.028 0.000 2.525 411 N HA 0.388 5.130 4.740 0.003 0.000 0.271 411 N C -0.951 174.582 175.510 0.037 0.000 1.194 411 N CA 0.102 53.167 53.050 0.025 0.000 0.964 411 N CB 1.641 40.132 38.487 0.008 0.000 1.126 411 N HN 0.363 nan 8.380 nan 0.000 0.452 412 V N 2.471 122.414 119.914 0.048 0.000 2.888 412 V HA 0.459 4.580 4.120 0.003 0.000 0.309 412 V C -0.303 175.806 176.094 0.025 0.000 1.114 412 V CA -0.808 61.530 62.300 0.063 0.000 0.940 412 V CB 2.331 34.225 31.823 0.118 0.000 1.021 412 V HN 0.549 nan 8.190 nan 0.000 0.426 413 R N 2.081 122.562 120.500 -0.032 0.000 2.439 413 R HA 0.787 5.129 4.340 0.003 0.000 0.310 413 R C -1.482 174.601 176.300 -0.361 0.000 0.955 413 R CA -0.501 55.466 56.100 -0.222 0.000 0.853 413 R CB 2.256 32.443 30.300 -0.189 0.000 1.171 413 R HN 0.561 nan 8.270 nan 0.000 0.449 414 V N 4.250 123.933 119.914 -0.385 0.000 2.495 414 V HA 0.483 4.605 4.120 0.003 0.000 0.298 414 V C -0.990 174.860 176.094 -0.406 0.000 1.031 414 V CA -0.880 61.264 62.300 -0.259 0.000 0.871 414 V CB 1.268 33.081 31.823 -0.017 0.000 0.988 414 V HN 0.591 nan 8.190 nan 0.000 0.432 415 Y N 2.172 122.546 120.300 0.123 0.000 2.485 415 Y HA 0.699 5.250 4.550 0.002 0.000 0.345 415 Y C -0.023 175.966 175.900 0.148 0.000 0.998 415 Y CA -1.114 57.068 58.100 0.136 0.000 1.059 415 Y CB 2.033 40.554 38.460 0.102 0.000 1.234 415 Y HN 0.355 nan 8.280 nan 0.000 0.461 416 V N 3.894 124.018 119.914 0.351 0.000 2.472 416 V HA 0.750 4.872 4.120 0.003 0.000 0.290 416 V C -0.181 176.089 176.094 0.294 0.000 1.037 416 V CA -0.565 61.892 62.300 0.261 0.000 0.908 416 V CB 1.281 33.219 31.823 0.192 0.000 0.985 416 V HN 0.700 nan 8.190 nan 0.000 0.454 417 V N 2.066 122.098 119.914 0.197 0.000 3.112 417 V HA 0.968 5.090 4.120 0.003 0.000 0.310 417 V C -1.539 174.617 176.094 0.103 0.000 1.364 417 V CA -0.806 61.589 62.300 0.159 0.000 1.058 417 V CB 2.444 34.333 31.823 0.109 0.000 1.079 417 V HN 0.814 nan 8.190 nan 0.000 0.463 418 E N -0.183 120.062 120.200 0.075 0.000 2.367 418 E HA 0.423 4.775 4.350 0.003 0.000 0.292 418 E C 0.032 176.645 176.600 0.022 0.000 0.900 418 E CA -0.244 56.183 56.400 0.045 0.000 0.807 418 E CB 1.802 31.526 29.700 0.040 0.000 1.337 418 E HN 0.713 nan 8.360 nan 0.000 0.394 419 E N 2.713 122.924 120.200 0.018 0.000 2.042 419 E HA 0.027 4.379 4.350 0.003 0.000 0.189 419 E C -0.110 176.483 176.600 -0.011 0.000 0.974 419 E CA 0.548 56.950 56.400 0.003 0.000 0.806 419 E CB 0.005 29.713 29.700 0.013 0.000 0.769 419 E HN 0.608 nan 8.360 nan 0.000 0.451 420 E N 1.260 121.450 120.200 -0.017 0.000 2.468 420 E HA -0.012 4.340 4.350 0.003 0.000 0.263 420 E C -0.082 176.495 176.600 -0.038 0.000 1.192 420 E CA 0.648 57.025 56.400 -0.037 0.000 1.016 420 E CB 0.390 30.047 29.700 -0.070 0.000 0.980 420 E HN 0.134 nan 8.360 nan 0.000 0.467 421 E N 0.271 120.445 120.200 -0.044 0.000 2.378 421 E HA 0.270 4.621 4.350 0.003 0.000 0.265 421 E C -0.672 175.902 176.600 -0.044 0.000 0.932 421 E CA -0.774 55.604 56.400 -0.038 0.000 0.795 421 E CB 1.493 31.175 29.700 -0.031 0.000 1.296 421 E HN 0.618 nan 8.360 nan 0.000 0.438 422 N N -0.131 118.548 118.700 -0.035 0.000 2.816 422 N HA -0.185 4.556 4.740 0.003 0.000 0.247 422 N C -1.085 174.400 175.510 -0.041 0.000 1.100 422 N CA 0.755 53.785 53.050 -0.034 0.000 0.687 422 N CB -0.212 38.255 38.487 -0.035 0.000 1.003 422 N HN 0.507 nan 8.380 nan 0.000 0.554 423 T N -1.140 113.392 114.554 -0.037 0.000 2.663 423 T HA 0.453 4.805 4.350 0.003 0.000 0.297 423 T C -1.809 172.878 174.700 -0.021 0.000 1.505 423 T CA -0.500 61.575 62.100 -0.040 0.000 1.024 423 T CB 1.094 69.914 68.868 -0.079 0.000 1.865 423 T HN 0.189 nan 8.240 nan 0.000 0.453 424 K N 0.445 120.834 120.400 -0.019 0.000 2.444 424 K HA 0.558 4.879 4.320 0.003 0.000 0.252 424 K C 0.430 177.023 176.600 -0.011 0.000 0.993 424 K CA -0.852 55.432 56.287 -0.006 0.000 0.847 424 K CB 1.825 34.319 32.500 -0.011 0.000 1.340 424 K HN 0.300 nan 8.250 nan 0.000 0.446 425 L N 0.990 122.215 121.223 0.005 0.000 2.011 425 L HA -0.225 4.117 4.340 0.003 0.000 0.225 425 L C 0.173 177.005 176.870 -0.064 0.000 1.084 425 L CA 2.018 56.859 54.840 0.002 0.000 0.791 425 L CB -0.194 41.868 42.059 0.005 0.000 0.898 425 L HN 0.659 nan 8.230 nan 0.000 0.440 426 C N -0.391 118.804 119.300 -0.176 0.000 2.376 426 C HA 0.678 5.140 4.460 0.003 0.000 0.335 426 C C 0.989 175.930 174.990 -0.082 0.000 1.229 426 C CA -1.190 57.680 59.018 -0.246 0.000 1.867 426 C CB 0.134 27.407 27.740 -0.779 0.000 2.319 426 C HN 0.640 nan 8.230 nan 0.000 0.515 427 G N 2.256 111.109 108.800 0.089 0.000 2.667 427 G HA2 0.345 4.306 3.960 0.003 0.000 0.250 427 G HA3 0.345 4.306 3.960 0.003 0.000 0.250 427 G C -1.419 173.607 174.900 0.211 0.000 1.212 427 G CA -0.452 44.791 45.100 0.239 0.000 0.874 427 G HN 0.640 nan 8.290 nan 0.000 0.561 428 P HA 0.176 nan 4.420 nan 0.000 0.258 428 P C 0.284 177.685 177.300 0.169 0.000 1.403 428 P CA 0.754 63.964 63.100 0.184 0.000 0.826 428 P CB 0.504 32.288 31.700 0.140 0.000 1.414 429 A N -0.847 122.087 122.820 0.190 0.000 2.701 429 A HA 0.107 4.429 4.320 0.003 0.000 0.241 429 A C 1.366 178.924 177.584 -0.043 0.000 1.231 429 A CA -0.234 51.824 52.037 0.036 0.000 1.003 429 A CB -0.871 18.183 19.000 0.090 0.000 1.281 429 A HN 0.111 nan 8.150 nan 0.000 0.600 430 Y N -0.616 119.673 120.300 -0.018 0.000 2.365 430 Y HA -0.012 4.540 4.550 0.003 0.000 0.287 430 Y C 1.531 177.398 175.900 -0.055 0.000 1.162 430 Y CA 1.330 59.435 58.100 0.008 0.000 1.260 430 Y CB -0.626 37.839 38.460 0.007 0.000 0.976 430 Y HN 0.241 nan 8.280 nan 0.000 0.548 431 A N -0.109 122.216 122.820 -0.826 0.000 2.348 431 A HA 0.196 4.518 4.320 0.003 0.000 0.224 431 A C 0.355 177.652 177.584 -0.478 0.000 1.227 431 A CA -0.416 51.137 52.037 -0.806 0.000 0.885 431 A CB -0.641 17.810 19.000 -0.914 0.000 0.933 431 A HN 0.403 nan 8.150 nan 0.000 0.506 432 N N 1.604 119.939 118.700 -0.609 0.000 2.407 432 N HA 0.129 4.871 4.740 0.003 0.000 0.250 432 N C -0.129 175.148 175.510 -0.390 0.000 1.236 432 N CA 0.599 53.274 53.050 -0.626 0.000 0.879 432 N CB 0.376 38.095 38.487 -1.281 0.000 1.088 432 N HN 0.579 nan 8.380 nan 0.000 0.450 433 E N 0.933 121.070 120.200 -0.105 0.000 2.199 433 E HA 0.340 4.691 4.350 0.003 0.000 0.269 433 E C -1.145 175.475 176.600 0.034 0.000 0.899 433 E CA -0.828 55.596 56.400 0.040 0.000 0.772 433 E CB 1.114 30.919 29.700 0.175 0.000 1.155 433 E HN 0.184 nan 8.360 nan 0.000 0.408 434 V N 4.946 124.906 119.914 0.076 0.000 2.439 434 V HA 0.194 4.315 4.120 0.003 0.000 0.271 434 V C 0.096 176.168 176.094 -0.037 0.000 1.040 434 V CA -0.211 62.118 62.300 0.048 0.000 1.002 434 V CB 0.513 32.374 31.823 0.064 0.000 1.000 434 V HN 0.463 nan 8.190 nan 0.000 0.477 435 V N 4.570 124.433 119.914 -0.084 0.000 2.709 435 V HA 0.724 4.846 4.120 0.003 0.000 0.308 435 V C -0.481 175.617 176.094 0.006 0.000 1.062 435 V CA -0.643 61.584 62.300 -0.122 0.000 0.901 435 V CB 2.099 33.678 31.823 -0.405 0.000 1.003 435 V HN 0.426 nan 8.190 nan 0.000 0.425 436 V N 5.663 125.586 119.914 0.015 0.000 2.546 436 V HA 0.519 4.641 4.120 0.003 0.000 0.284 436 V C -0.548 175.623 176.094 0.128 0.000 1.050 436 V CA -0.132 62.203 62.300 0.059 0.000 0.981 436 V CB 1.050 32.880 31.823 0.012 0.000 0.990 436 V HN 1.034 nan 8.190 nan 0.000 0.474 437 Y N 3.607 123.885 120.300 -0.037 0.000 2.348 437 Y HA 0.307 4.859 4.550 0.003 0.000 0.321 437 Y C 0.386 176.216 175.900 -0.117 0.000 1.163 437 Y CA -1.115 56.893 58.100 -0.153 0.000 1.070 437 Y CB 1.165 39.361 38.460 -0.440 0.000 1.250 437 Y HN 0.660 nan 8.280 nan 0.000 0.425 438 K N 4.498 124.471 120.400 -0.711 0.000 3.071 438 K HA -0.258 4.063 4.320 0.003 0.000 0.262 438 K C 0.877 177.337 176.600 -0.233 0.000 0.977 438 K CA 1.390 57.347 56.287 -0.550 0.000 0.721 438 K CB -1.724 30.300 32.500 -0.793 0.000 1.293 438 K HN 1.544 nan 8.250 nan 0.000 0.475 439 G N -0.349 108.378 108.800 -0.122 0.000 2.217 439 G HA2 -0.250 3.711 3.960 0.003 0.000 0.246 439 G HA3 -0.250 3.711 3.960 0.003 0.000 0.246 439 G C -0.147 174.736 174.900 -0.028 0.000 0.990 439 G CA 0.512 45.593 45.100 -0.032 0.000 0.627 439 G HN 0.483 nan 8.290 nan 0.000 0.522 440 D N 0.152 120.525 120.400 -0.046 0.000 2.272 440 D HA 0.595 5.237 4.640 0.003 0.000 0.247 440 D C 0.217 176.427 176.300 -0.151 0.000 0.990 440 D CA -0.479 53.429 54.000 -0.153 0.000 0.931 440 D CB 1.771 42.380 40.800 -0.318 0.000 1.195 440 D HN 0.225 nan 8.370 nan 0.000 0.477 441 I N 1.587 122.016 120.570 -0.235 0.000 2.312 441 I HA 0.198 4.370 4.170 0.003 0.000 0.290 441 I C -0.802 175.165 176.117 -0.250 0.000 1.008 441 I CA -0.603 60.614 61.300 -0.138 0.000 1.226 441 I CB 0.420 38.364 38.000 -0.092 0.000 1.371 441 I HN 0.138 nan 8.210 nan 0.000 0.468 442 Y N 3.341 123.638 120.300 -0.005 0.000 2.409 442 Y HA 0.562 5.113 4.550 0.003 0.000 0.339 442 Y C 0.845 176.693 175.900 -0.087 0.000 1.033 442 Y CA -0.798 57.272 58.100 -0.050 0.000 1.094 442 Y CB 2.061 40.475 38.460 -0.078 0.000 1.210 442 Y HN 0.542 nan 8.280 nan 0.000 0.456 443 G N 4.594 113.464 108.800 0.115 0.000 2.655 443 G HA2 0.560 4.522 3.960 0.003 0.000 0.334 443 G HA3 0.560 4.522 3.960 0.003 0.000 0.334 443 G C -0.657 174.241 174.900 -0.004 0.000 1.099 443 G CA -0.401 44.805 45.100 0.177 0.000 1.075 443 G HN 0.611 nan 8.290 nan 0.000 0.463 444 I N -0.206 120.251 120.570 -0.189 0.000 3.145 444 I HA 0.811 4.982 4.170 0.003 0.000 0.313 444 I C -2.864 173.162 176.117 -0.152 0.000 1.122 444 I CA -3.384 57.678 61.300 -0.398 0.000 0.987 444 I CB 3.087 40.404 38.000 -1.139 0.000 1.236 444 I HN 0.111 nan 8.210 nan 0.000 0.453 445 P HA 0.298 nan 4.420 nan 0.000 0.299 445 P C -1.365 175.986 177.300 0.086 0.000 1.323 445 P CA -0.718 62.398 63.100 0.027 0.000 0.896 445 P CB 1.709 33.425 31.700 0.027 0.000 1.081 446 K N 1.692 121.969 120.400 -0.205 0.000 2.021 446 K HA 0.166 4.487 4.320 0.003 0.000 0.238 446 K C 0.184 176.641 176.600 -0.237 0.000 1.149 446 K CA 0.483 56.413 56.287 -0.594 0.000 1.105 446 K CB -0.708 31.389 32.500 -0.673 0.000 1.246 446 K HN 0.412 nan 8.250 nan 0.000 0.307 447 T N 1.967 116.507 114.554 -0.024 0.000 2.925 447 T HA 0.132 4.484 4.350 0.003 0.000 0.285 447 T C 0.932 175.578 174.700 -0.091 0.000 1.021 447 T CA -1.011 61.069 62.100 -0.033 0.000 1.042 447 T CB 1.232 70.103 68.868 0.005 0.000 1.037 447 T HN 0.370 nan 8.240 nan 0.000 0.481 448 K N 1.826 122.156 120.400 -0.117 0.000 2.616 448 K HA -0.030 4.291 4.320 0.003 0.000 0.192 448 K C 1.217 177.718 176.600 -0.165 0.000 1.031 448 K CA 0.602 56.821 56.287 -0.112 0.000 1.004 448 K CB -0.027 32.417 32.500 -0.094 0.000 0.810 448 K HN 0.511 nan 8.250 nan 0.000 0.497 449 K N -0.180 120.053 120.400 -0.279 0.000 2.354 449 K HA 0.031 4.353 4.320 0.003 0.000 0.194 449 K C 0.143 176.341 176.600 -0.670 0.000 1.045 449 K CA 0.029 55.997 56.287 -0.532 0.000 1.026 449 K CB 0.280 32.318 32.500 -0.769 0.000 0.866 449 K HN 0.206 nan 8.250 nan 0.000 0.530 450 W N 0.704 121.917 121.300 -0.145 0.000 2.771 450 W HA 0.365 5.027 4.660 0.003 0.000 0.412 450 W C 1.362 177.943 176.519 0.103 0.000 0.965 450 W CA -0.894 56.358 57.345 -0.155 0.000 2.045 450 W CB 0.565 30.010 29.460 -0.025 0.000 1.176 450 W HN -0.036 nan 8.180 nan 0.000 0.634 451 R N 1.118 121.722 120.500 0.174 0.000 2.112 451 R HA -0.242 4.100 4.340 0.003 0.000 0.242 451 R C 2.498 178.928 176.300 0.216 0.000 1.137 451 R CA 2.639 58.834 56.100 0.158 0.000 0.944 451 R CB -0.408 29.923 30.300 0.052 0.000 0.857 451 R HN 0.233 nan 8.270 nan 0.000 0.435 452 S N -0.162 115.643 115.700 0.175 0.000 2.370 452 S HA -0.173 4.299 4.470 0.003 0.000 0.226 452 S C 1.877 176.441 174.600 -0.061 0.000 1.033 452 S CA 1.287 59.546 58.200 0.099 0.000 1.011 452 S CB -0.645 62.618 63.200 0.105 0.000 0.852 452 S HN 0.223 nan 8.310 nan 0.000 0.457 453 F N 1.374 121.081 119.950 -0.404 0.000 2.126 453 F HA 0.107 4.636 4.527 0.003 0.000 0.299 453 F C 2.053 177.658 175.800 -0.323 0.000 1.096 453 F CA 0.423 58.021 58.000 -0.669 0.000 1.255 453 F CB -1.100 37.608 39.000 -0.487 0.000 0.997 453 F HN 0.184 nan 8.300 nan 0.000 0.479 454 F N -0.002 120.001 119.950 0.088 0.000 2.293 454 F HA -0.037 4.491 4.527 0.003 0.000 0.297 454 F C 2.090 177.922 175.800 0.052 0.000 1.089 454 F CA 0.949 58.989 58.000 0.066 0.000 1.377 454 F CB -0.659 38.378 39.000 0.061 0.000 1.051 454 F HN 0.009 nan 8.300 nan 0.000 0.511 455 E N -0.474 119.856 120.200 0.216 0.000 2.442 455 E HA -0.045 4.307 4.350 0.003 0.000 0.195 455 E C 1.265 177.936 176.600 0.118 0.000 1.030 455 E CA 0.569 57.056 56.400 0.145 0.000 0.869 455 E CB 0.074 29.844 29.700 0.118 0.000 0.857 455 E HN 0.536 nan 8.360 nan 0.000 0.505 456 E N -0.143 120.124 120.200 0.111 0.000 2.441 456 E HA 0.110 4.462 4.350 0.003 0.000 0.207 456 E C 1.109 177.851 176.600 0.236 0.000 0.803 456 E CA 0.095 56.602 56.400 0.178 0.000 1.240 456 E CB 0.531 30.399 29.700 0.280 0.000 1.233 456 E HN 0.079 nan 8.360 nan 0.000 0.590 457 G N 1.383 110.337 108.800 0.255 0.000 2.489 457 G HA2 0.335 4.297 3.960 0.003 0.000 0.271 457 G HA3 0.335 4.297 3.960 0.003 0.000 0.271 457 G C -0.426 174.537 174.900 0.104 0.000 1.427 457 G CA -0.039 45.220 45.100 0.265 0.000 1.057 457 G HN 0.124 nan 8.290 nan 0.000 0.532 458 V N -1.489 118.459 119.914 0.057 0.000 2.443 458 V HA 0.626 4.748 4.120 0.003 0.000 0.293 458 V C -2.799 173.293 176.094 -0.004 0.000 1.021 458 V CA -2.245 60.078 62.300 0.039 0.000 0.848 458 V CB 2.158 34.007 31.823 0.042 0.000 0.998 458 V HN 0.429 nan 8.190 nan 0.000 0.424 459 P HA 0.255 nan 4.420 nan 0.000 0.276 459 P C 0.779 178.085 177.300 0.010 0.000 1.235 459 P CA 0.170 63.259 63.100 -0.019 0.000 0.772 459 P CB 1.285 33.027 31.700 0.070 0.000 0.871 460 T N 2.719 117.268 114.554 -0.007 0.000 2.995 460 T HA 0.070 4.422 4.350 0.003 0.000 0.269 460 T C 1.369 176.083 174.700 0.024 0.000 1.091 460 T CA 1.378 63.472 62.100 -0.009 0.000 1.128 460 T CB -1.086 67.771 68.868 -0.018 0.000 0.891 460 T HN 0.713 nan 8.240 nan 0.000 0.492 461 G N 0.843 109.677 108.800 0.057 0.000 2.137 461 G HA2 -0.186 3.776 3.960 0.003 0.000 0.237 461 G HA3 -0.186 3.776 3.960 0.003 0.000 0.237 461 G C 0.021 174.972 174.900 0.084 0.000 1.002 461 G CA 0.249 45.396 45.100 0.079 0.000 0.702 461 G HN 0.609 nan 8.290 nan 0.000 0.515 462 I N -0.442 120.179 120.570 0.084 0.000 2.545 462 I HA 0.601 4.772 4.170 0.003 0.000 0.292 462 I C 0.376 176.568 176.117 0.126 0.000 1.040 462 I CA -1.044 60.324 61.300 0.113 0.000 1.068 462 I CB 1.969 40.031 38.000 0.104 0.000 1.251 462 I HN 0.022 nan 8.210 nan 0.000 0.424 463 R N 3.069 123.650 120.500 0.136 0.000 2.892 463 R HA 0.444 4.785 4.340 0.003 0.000 0.265 463 R C 0.133 176.599 176.300 0.278 0.000 1.025 463 R CA -0.788 55.387 56.100 0.124 0.000 0.982 463 R CB 1.291 31.576 30.300 -0.025 0.000 1.185 463 R HN 0.380 nan 8.270 nan 0.000 0.484 464 Y N 1.284 121.604 120.300 0.032 0.000 2.069 464 Y HA -0.290 4.261 4.550 0.003 0.000 0.278 464 Y C 2.176 178.163 175.900 0.146 0.000 1.175 464 Y CA 1.604 59.751 58.100 0.078 0.000 1.134 464 Y CB -0.989 37.504 38.460 0.055 0.000 0.965 464 Y HN 0.537 nan 8.280 nan 0.000 0.498 465 I N -1.917 118.827 120.570 0.289 0.000 2.335 465 I HA -0.233 3.939 4.170 0.003 0.000 0.251 465 I C 1.774 178.032 176.117 0.236 0.000 1.129 465 I CA 1.884 63.351 61.300 0.279 0.000 1.402 465 I CB -0.574 37.586 38.000 0.266 0.000 1.069 465 I HN 0.052 nan 8.210 nan 0.000 0.424 466 D N 2.053 122.557 120.400 0.173 0.000 2.084 466 D HA -0.117 4.524 4.640 0.003 0.000 0.194 466 D C 2.378 178.817 176.300 0.232 0.000 0.990 466 D CA 1.942 56.013 54.000 0.118 0.000 0.826 466 D CB -0.512 40.402 40.800 0.189 0.000 0.971 466 D HN 0.526 nan 8.370 nan 0.000 0.453 467 G N 0.435 109.417 108.800 0.304 0.000 2.418 467 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 467 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 467 G C 1.487 176.557 174.900 0.282 0.000 1.158 467 G CA 0.427 45.714 45.100 0.311 0.000 0.771 467 G HN 0.215 nan 8.290 nan 0.000 0.545 468 F N 2.389 122.440 119.950 0.168 0.000 2.051 468 F HA 0.075 4.604 4.527 0.003 0.000 0.296 468 F C 2.866 178.765 175.800 0.164 0.000 1.122 468 F CA 1.603 59.715 58.000 0.187 0.000 1.201 468 F CB -0.567 38.527 39.000 0.157 0.000 0.978 468 F HN 0.232 nan 8.300 nan 0.000 0.472 469 A N -0.495 122.475 122.820 0.250 0.000 2.009 469 A HA -0.301 4.020 4.320 0.003 0.000 0.222 469 A C 2.017 179.505 177.584 -0.161 0.000 1.175 469 A CA 2.312 54.362 52.037 0.021 0.000 0.651 469 A CB -1.658 17.284 19.000 -0.097 0.000 0.815 469 A HN 0.641 nan 8.150 nan 0.000 0.459 470 Y N -2.507 117.807 120.300 0.023 0.000 2.337 470 Y HA -0.074 4.477 4.550 0.002 0.000 0.293 470 Y C 2.187 178.086 175.900 -0.001 0.000 1.123 470 Y CA 0.704 58.806 58.100 0.004 0.000 1.201 470 Y CB -0.813 37.663 38.460 0.026 0.000 1.011 470 Y HN 0.516 nan 8.280 nan 0.000 0.545 471 Y N 0.252 120.506 120.300 -0.075 0.000 2.049 471 Y HA -0.322 4.230 4.550 0.003 0.000 0.277 471 Y C 2.583 178.334 175.900 -0.248 0.000 1.143 471 Y CA 1.167 59.149 58.100 -0.197 0.000 1.115 471 Y CB -0.453 37.783 38.460 -0.373 0.000 0.975 471 Y HN 0.093 nan 8.280 nan 0.000 0.487 472 A N 1.033 123.555 122.820 -0.496 0.000 1.870 472 A HA -0.388 3.934 4.320 0.003 0.000 0.219 472 A C 2.343 179.780 177.584 -0.245 0.000 1.224 472 A CA 2.818 54.574 52.037 -0.469 0.000 0.650 472 A CB -1.809 16.992 19.000 -0.332 0.000 0.836 472 A HN 0.724 nan 8.150 nan 0.000 0.454 473 A N -1.039 121.694 122.820 -0.146 0.000 1.986 473 A HA -0.207 4.115 4.320 0.003 0.000 0.220 473 A C 2.154 179.690 177.584 -0.079 0.000 1.171 473 A CA 2.464 54.440 52.037 -0.103 0.000 0.640 473 A CB -0.457 18.494 19.000 -0.081 0.000 0.811 473 A HN 0.530 nan 8.150 nan 0.000 0.451 474 R N 0.003 120.470 120.500 -0.056 0.000 2.073 474 R HA -0.044 4.298 4.340 0.003 0.000 0.229 474 R C 1.886 178.142 176.300 -0.074 0.000 1.120 474 R CA 1.623 57.707 56.100 -0.027 0.000 0.967 474 R CB -0.300 30.027 30.300 0.045 0.000 0.862 474 R HN 0.356 nan 8.270 nan 0.000 0.436 475 K N 0.491 120.789 120.400 -0.170 0.000 1.991 475 K HA -0.096 4.225 4.320 0.003 0.000 0.212 475 K C 2.040 178.571 176.600 -0.116 0.000 1.049 475 K CA 1.804 57.975 56.287 -0.194 0.000 0.932 475 K CB -1.292 30.992 32.500 -0.360 0.000 0.717 475 K HN 0.315 nan 8.250 nan 0.000 0.441 476 V N -0.154 119.694 119.914 -0.110 0.000 2.568 476 V HA -0.211 3.911 4.120 0.003 0.000 0.253 476 V C 1.994 178.060 176.094 -0.046 0.000 1.072 476 V CA 1.842 64.103 62.300 -0.064 0.000 1.084 476 V CB -0.444 31.346 31.823 -0.057 0.000 0.676 476 V HN 0.257 nan 8.190 nan 0.000 0.469 477 E N 0.201 120.369 120.200 -0.053 0.000 2.072 477 E HA -0.177 4.175 4.350 0.003 0.000 0.190 477 E C 2.311 178.896 176.600 -0.024 0.000 0.982 477 E CA 1.477 57.856 56.400 -0.035 0.000 0.803 477 E CB -0.092 29.588 29.700 -0.034 0.000 0.755 477 E HN 0.783 nan 8.360 nan 0.000 0.453 478 E N 0.329 120.512 120.200 -0.029 0.000 2.110 478 E HA -0.185 4.167 4.350 0.003 0.000 0.193 478 E C 1.988 178.578 176.600 -0.016 0.000 0.988 478 E CA 0.774 57.162 56.400 -0.020 0.000 0.804 478 E CB -0.073 29.614 29.700 -0.023 0.000 0.745 478 E HN 0.208 nan 8.360 nan 0.000 0.458 479 A N 1.788 124.596 122.820 -0.022 0.000 1.849 479 A HA -0.162 4.160 4.320 0.003 0.000 0.217 479 A C 2.326 179.909 177.584 -0.003 0.000 1.202 479 A CA 1.779 53.808 52.037 -0.012 0.000 0.629 479 A CB -0.920 18.072 19.000 -0.013 0.000 0.834 479 A HN 0.294 nan 8.150 nan 0.000 0.447 480 A N -1.610 121.209 122.820 -0.002 0.000 2.265 480 A HA 0.162 4.484 4.320 0.003 0.000 0.203 480 A C 1.734 179.321 177.584 0.005 0.000 1.285 480 A CA 1.421 53.461 52.037 0.006 0.000 0.839 480 A CB -0.612 18.394 19.000 0.010 0.000 0.758 480 A HN 0.601 nan 8.150 nan 0.000 0.502 481 M N -2.703 116.898 119.600 0.001 0.000 2.777 481 M HA 0.164 4.646 4.480 0.003 0.000 0.244 481 M C 1.562 177.863 176.300 0.002 0.000 1.457 481 M CA 0.246 55.547 55.300 0.001 0.000 1.174 481 M CB 0.421 33.020 32.600 -0.001 0.000 1.321 481 M HN 0.222 nan 8.290 nan 0.000 0.546 482 R N 1.226 121.727 120.500 0.001 0.000 2.404 482 R HA 0.009 4.351 4.340 0.003 0.000 0.236 482 R C 0.036 176.339 176.300 0.004 0.000 1.044 482 R CA 0.173 56.274 56.100 0.002 0.000 1.133 482 R CB -0.036 30.264 30.300 0.001 0.000 1.142 482 R HN 0.270 nan 8.270 nan 0.000 0.512 483 E N -0.725 119.478 120.200 0.006 0.000 4.074 483 E HA -0.325 4.026 4.350 0.003 0.000 0.282 483 E C -0.223 176.383 176.600 0.010 0.000 0.675 483 E CA 1.351 57.756 56.400 0.008 0.000 1.151 483 E CB -0.914 28.791 29.700 0.008 0.000 1.639 483 E HN 0.591 nan 8.360 nan 0.000 0.409 484 Q N 0.185 119.990 119.800 0.009 0.000 2.411 484 Q HA -0.140 4.201 4.340 0.003 0.000 0.348 484 Q C 1.608 177.618 176.000 0.015 0.000 1.261 484 Q CA 1.758 57.567 55.803 0.011 0.000 1.040 484 Q CB 0.037 28.780 28.738 0.008 0.000 1.263 484 Q HN 0.525 nan 8.270 nan 0.000 0.435 485 E N 0.172 120.383 120.200 0.019 0.000 2.447 485 E HA 0.116 4.467 4.350 0.003 0.000 0.204 485 E C 0.004 176.624 176.600 0.033 0.000 0.977 485 E CA 0.139 56.554 56.400 0.025 0.000 0.950 485 E CB 0.696 30.411 29.700 0.024 0.000 0.975 485 E HN 0.556 nan 8.360 nan 0.000 0.496 486 E N 0.818 121.036 120.200 0.030 0.000 2.352 486 E HA 0.380 4.732 4.350 0.003 0.000 0.280 486 E C -1.768 174.850 176.600 0.030 0.000 0.930 486 E CA -0.974 55.449 56.400 0.039 0.000 0.765 486 E CB 2.674 32.400 29.700 0.043 0.000 1.219 486 E HN 0.098 nan 8.360 nan 0.000 0.434 487 V N 0.279 120.213 119.914 0.033 0.000 2.777 487 V HA 0.669 4.791 4.120 0.003 0.000 0.306 487 V C -1.475 174.638 176.094 0.033 0.000 1.112 487 V CA -0.849 61.462 62.300 0.018 0.000 0.917 487 V CB 1.721 33.538 31.823 -0.009 0.000 1.018 487 V HN 0.632 nan 8.190 nan 0.000 0.426 488 K N 3.747 124.167 120.400 0.034 0.000 2.640 488 K HA 0.676 4.997 4.320 0.003 0.000 0.245 488 K C -1.097 175.538 176.600 0.058 0.000 0.962 488 K CA -0.592 55.730 56.287 0.060 0.000 0.896 488 K CB 2.571 35.115 32.500 0.073 0.000 1.147 488 K HN 0.791 nan 8.250 nan 0.000 0.445 489 V N 3.294 123.245 119.914 0.062 0.000 2.532 489 V HA 0.576 4.698 4.120 0.003 0.000 0.295 489 V C -1.151 175.093 176.094 0.250 0.000 1.041 489 V CA -0.221 62.126 62.300 0.079 0.000 0.926 489 V CB 1.031 32.780 31.823 -0.123 0.000 0.992 489 V HN 0.805 nan 8.190 nan 0.000 0.457 490 K N 5.236 125.799 120.400 0.271 0.000 2.498 490 K HA 0.874 5.196 4.320 0.003 0.000 0.254 490 K C -1.194 175.583 176.600 0.296 0.000 0.933 490 K CA -0.666 55.788 56.287 0.277 0.000 0.806 490 K CB 2.260 34.858 32.500 0.164 0.000 1.301 490 K HN 0.877 nan 8.250 nan 0.000 0.432 491 A N 2.911 125.829 122.820 0.163 0.000 2.288 491 A HA 0.505 4.827 4.320 0.003 0.000 0.320 491 A C -0.157 177.397 177.584 -0.050 0.000 1.217 491 A CA -0.816 51.277 52.037 0.094 0.000 0.840 491 A CB 0.793 19.782 19.000 -0.017 0.000 1.179 491 A HN 0.896 nan 8.150 nan 0.000 0.504 492 R N 1.065 121.509 120.500 -0.093 0.000 1.686 492 R HA 0.398 4.740 4.340 0.003 0.000 0.125 492 R C -0.330 175.428 176.300 -0.905 0.000 2.019 492 R CA -0.004 55.913 56.100 -0.305 0.000 1.817 492 R CB -0.325 29.986 30.300 0.019 0.000 1.257 492 R HN 0.733 nan 8.270 nan 0.000 0.504 493 I N -0.311 119.935 120.570 -0.541 0.000 2.437 493 I HA 0.330 4.501 4.170 0.003 0.000 0.298 493 I C -0.295 175.695 176.117 -0.212 0.000 0.984 493 I CA -0.876 60.169 61.300 -0.425 0.000 1.214 493 I CB 1.389 39.291 38.000 -0.163 0.000 1.365 493 I HN -0.099 nan 8.210 nan 0.000 0.469 494 V N 5.072 124.884 119.914 -0.170 0.000 2.350 494 V HA 0.293 4.414 4.120 0.003 0.000 0.276 494 V C 0.697 176.732 176.094 -0.098 0.000 1.028 494 V CA 0.076 62.284 62.300 -0.153 0.000 0.860 494 V CB 0.945 32.616 31.823 -0.253 0.000 0.990 494 V HN 0.885 nan 8.190 nan 0.000 0.453 495 E N 3.497 123.645 120.200 -0.085 0.000 2.290 495 E HA 0.178 4.530 4.350 0.003 0.000 0.197 495 E C 0.440 177.002 176.600 -0.062 0.000 0.948 495 E CA 0.289 56.658 56.400 -0.051 0.000 0.895 495 E CB 0.409 30.088 29.700 -0.034 0.000 0.865 495 E HN 0.905 nan 8.360 nan 0.000 0.486 496 N N -1.312 117.334 118.700 -0.090 0.000 2.934 496 N HA 0.143 4.885 4.740 0.003 0.000 0.253 496 N C 0.315 175.754 175.510 -0.119 0.000 1.466 496 N CA -0.549 52.448 53.050 -0.089 0.000 0.858 496 N CB 0.943 39.393 38.487 -0.061 0.000 1.459 496 N HN -0.179 nan 8.380 nan 0.000 0.532 497 L N 0.332 121.497 121.223 -0.095 0.000 2.137 497 L HA -0.224 4.117 4.340 0.003 0.000 0.213 497 L C 2.719 179.539 176.870 -0.084 0.000 1.085 497 L CA 1.731 56.517 54.840 -0.090 0.000 0.760 497 L CB -0.449 41.581 42.059 -0.049 0.000 0.893 497 L HN 0.738 nan 8.230 nan 0.000 0.434 498 S N -0.232 115.424 115.700 -0.074 0.000 2.370 498 S HA -0.214 4.258 4.470 0.003 0.000 0.226 498 S C 1.495 176.024 174.600 -0.120 0.000 1.033 498 S CA 1.692 59.840 58.200 -0.086 0.000 1.011 498 S CB -0.246 62.907 63.200 -0.079 0.000 0.852 498 S HN 0.449 nan 8.310 nan 0.000 0.457 499 D N 0.329 120.661 120.400 -0.114 0.000 2.392 499 D HA 0.026 4.667 4.640 0.003 0.000 0.228 499 D C 0.848 177.088 176.300 -0.100 0.000 1.003 499 D CA 0.426 54.364 54.000 -0.105 0.000 0.917 499 D CB -0.034 40.701 40.800 -0.108 0.000 0.890 499 D HN 0.375 nan 8.370 nan 0.000 0.532 500 I N 0.094 120.588 120.570 -0.125 0.000 4.009 500 I HA 0.051 4.222 4.170 0.003 0.000 0.331 500 I C 0.214 176.317 176.117 -0.024 0.000 1.462 500 I CA -0.039 61.210 61.300 -0.085 0.000 1.117 500 I CB -0.065 37.799 38.000 -0.226 0.000 1.091 500 I HN -0.206 nan 8.210 nan 0.000 0.410 501 N N 0.267 118.910 118.700 -0.096 0.000 2.776 501 N HA -0.193 4.549 4.740 0.003 0.000 0.250 501 N C -1.104 174.397 175.510 -0.015 0.000 1.112 501 N CA 0.526 53.506 53.050 -0.117 0.000 0.733 501 N CB -1.087 37.347 38.487 -0.087 0.000 1.097 501 N HN 0.098 nan 8.380 nan 0.000 0.558 502 L N 1.794 123.013 121.223 -0.007 0.000 2.333 502 L HA 0.536 4.877 4.340 0.003 0.000 0.280 502 L C 0.083 176.997 176.870 0.074 0.000 1.004 502 L CA -1.008 53.843 54.840 0.018 0.000 0.820 502 L CB 0.811 42.858 42.059 -0.019 0.000 1.247 502 L HN 0.237 nan 8.230 nan 0.000 0.416 503 Y N 3.506 123.766 120.300 -0.066 0.000 2.686 503 Y HA 0.923 5.475 4.550 0.003 0.000 0.330 503 Y C -0.609 175.266 175.900 -0.041 0.000 1.082 503 Y CA -1.719 56.345 58.100 -0.060 0.000 1.158 503 Y CB 1.446 39.865 38.460 -0.068 0.000 1.333 503 Y HN 0.439 nan 8.280 nan 0.000 0.519 504 I N -0.812 119.820 120.570 0.104 0.000 2.692 504 I HA 0.378 4.550 4.170 0.003 0.000 0.293 504 I C -0.773 175.472 176.117 0.213 0.000 1.200 504 I CA -1.034 60.263 61.300 -0.005 0.000 1.036 504 I CB 2.075 40.073 38.000 -0.002 0.000 1.258 504 I HN 0.897 nan 8.210 nan 0.000 0.421 505 H N 5.231 124.362 119.070 0.102 0.000 2.998 505 H HA -0.040 4.518 4.556 0.003 0.000 0.353 505 H C 0.896 176.270 175.328 0.077 0.000 1.099 505 H CA 1.717 57.842 56.048 0.128 0.000 1.393 505 H CB 1.369 31.169 29.762 0.062 0.000 1.343 505 H HN 0.951 nan 8.280 nan 0.000 0.609 506 E N 2.865 122.859 120.200 -0.343 0.000 2.153 506 E HA -0.245 4.106 4.350 0.003 0.000 0.194 506 E C 1.022 177.692 176.600 0.116 0.000 0.988 506 E CA 1.422 57.759 56.400 -0.105 0.000 0.811 506 E CB -0.007 29.571 29.700 -0.204 0.000 0.746 506 E HN 0.525 nan 8.360 nan 0.000 0.466 507 N N 0.951 119.887 118.700 0.393 0.000 2.084 507 N HA -0.146 4.595 4.740 0.003 0.000 0.190 507 N C 2.104 177.724 175.510 0.182 0.000 1.030 507 N CA 2.018 55.216 53.050 0.248 0.000 0.849 507 N CB -0.325 38.274 38.487 0.187 0.000 1.012 507 N HN 0.360 nan 8.380 nan 0.000 0.423 508 V N -0.534 119.489 119.914 0.182 0.000 2.490 508 V HA -0.105 4.016 4.120 0.003 0.000 0.250 508 V C 2.235 178.433 176.094 0.174 0.000 1.061 508 V CA 1.626 64.014 62.300 0.146 0.000 1.064 508 V CB -0.606 31.263 31.823 0.077 0.000 0.670 508 V HN 0.169 nan 8.190 nan 0.000 0.461 509 R N 0.181 120.759 120.500 0.130 0.000 2.092 509 R HA -0.049 4.293 4.340 0.003 0.000 0.231 509 R C 2.613 178.972 176.300 0.098 0.000 1.119 509 R CA 1.476 57.631 56.100 0.091 0.000 0.970 509 R CB -0.223 30.110 30.300 0.055 0.000 0.864 509 R HN 0.493 nan 8.270 nan 0.000 0.440 510 R N -0.958 119.611 120.500 0.115 0.000 2.073 510 R HA -0.151 4.191 4.340 0.003 0.000 0.229 510 R C 2.185 178.582 176.300 0.163 0.000 1.120 510 R CA 1.478 57.647 56.100 0.115 0.000 0.967 510 R CB -0.510 29.844 30.300 0.089 0.000 0.862 510 R HN 0.308 nan 8.270 nan 0.000 0.436 511 Y N 1.799 122.151 120.300 0.087 0.000 2.128 511 Y HA -0.232 4.320 4.550 0.003 0.000 0.284 511 Y C 1.958 177.968 175.900 0.183 0.000 1.154 511 Y CA 1.483 59.660 58.100 0.128 0.000 1.149 511 Y CB -0.349 38.147 38.460 0.060 0.000 0.976 511 Y HN -0.078 nan 8.280 nan 0.000 0.505 512 I N -0.612 119.979 120.570 0.035 0.000 2.163 512 I HA -0.338 3.834 4.170 0.003 0.000 0.243 512 I C 2.127 178.182 176.117 -0.103 0.000 1.085 512 I CA 1.303 62.564 61.300 -0.066 0.000 1.347 512 I CB -0.436 37.598 38.000 0.056 0.000 1.044 512 I HN 0.260 nan 8.210 nan 0.000 0.408 513 L N 0.114 121.327 121.223 -0.016 0.000 2.005 513 L HA -0.234 4.107 4.340 0.003 0.000 0.207 513 L C 2.307 179.164 176.870 -0.023 0.000 1.072 513 L CA 1.777 56.608 54.840 -0.015 0.000 0.744 513 L CB -1.136 40.938 42.059 0.024 0.000 0.895 513 L HN 0.471 nan 8.230 nan 0.000 0.433 514 W N 1.100 122.314 121.300 -0.145 0.000 2.325 514 W HA -0.253 4.409 4.660 0.003 0.000 0.299 514 W C 1.643 178.042 176.519 -0.200 0.000 1.215 514 W CA 1.430 58.690 57.345 -0.143 0.000 1.244 514 W CB -0.152 29.237 29.460 -0.119 0.000 1.140 514 W HN 0.099 nan 8.180 nan 0.000 0.523 515 K N 0.814 121.013 120.400 -0.334 0.000 2.487 515 K HA -0.047 4.275 4.320 0.003 0.000 0.192 515 K C 0.596 177.008 176.600 -0.314 0.000 1.027 515 K CA 0.567 56.590 56.287 -0.440 0.000 1.054 515 K CB -0.239 31.924 32.500 -0.562 0.000 0.824 515 K HN 0.216 nan 8.250 nan 0.000 0.510 516 K N -0.347 119.902 120.400 -0.251 0.000 3.192 516 K HA -0.147 4.175 4.320 0.003 0.000 0.278 516 K C 0.346 176.869 176.600 -0.129 0.000 1.164 516 K CA 0.536 56.718 56.287 -0.175 0.000 0.816 516 K CB -1.693 30.697 32.500 -0.183 0.000 1.256 516 K HN 0.358 nan 8.250 nan 0.000 0.497 517 G N 1.050 109.774 108.800 -0.128 0.000 2.509 517 G HA2 0.598 4.559 3.960 0.003 0.000 0.328 517 G HA3 0.598 4.559 3.960 0.003 0.000 0.328 517 G C -0.560 174.286 174.900 -0.090 0.000 1.194 517 G CA -0.799 44.242 45.100 -0.098 0.000 0.967 517 G HN 0.159 nan 8.290 nan 0.000 0.488 518 K N -0.966 119.367 120.400 -0.111 0.000 2.340 518 K HA 0.740 5.062 4.320 0.003 0.000 0.244 518 K C -1.104 175.376 176.600 -0.199 0.000 0.973 518 K CA -0.948 55.259 56.287 -0.134 0.000 0.828 518 K CB 2.551 34.979 32.500 -0.119 0.000 1.226 518 K HN 0.306 nan 8.250 nan 0.000 0.437 519 I N 1.266 121.742 120.570 -0.157 0.000 2.378 519 I HA 0.197 4.369 4.170 0.003 0.000 0.291 519 I C -0.972 175.053 176.117 -0.154 0.000 0.992 519 I CA -0.530 60.675 61.300 -0.159 0.000 1.154 519 I CB 1.731 39.678 38.000 -0.088 0.000 1.315 519 I HN 0.744 nan 8.210 nan 0.000 0.448 520 D N 6.688 126.974 120.400 -0.190 0.000 2.468 520 D HA 0.245 4.887 4.640 0.003 0.000 0.272 520 D C -1.366 174.926 176.300 -0.014 0.000 1.221 520 D CA -0.097 53.847 54.000 -0.094 0.000 0.860 520 D CB 1.292 42.015 40.800 -0.128 0.000 1.190 520 D HN 0.091 nan 8.370 nan 0.000 0.509 521 V N 4.024 123.929 119.914 -0.015 0.000 2.305 521 V HA 0.509 4.631 4.120 0.003 0.000 0.275 521 V C 0.302 176.386 176.094 -0.017 0.000 1.020 521 V CA -0.419 61.884 62.300 0.004 0.000 0.811 521 V CB 1.072 32.857 31.823 -0.064 0.000 1.031 521 V HN 0.238 nan 8.190 nan 0.000 0.439 522 R N 2.079 122.623 120.500 0.073 0.000 2.888 522 R HA 0.919 5.261 4.340 0.003 0.000 0.264 522 R C -0.120 176.284 176.300 0.173 0.000 1.045 522 R CA -0.402 55.738 56.100 0.067 0.000 0.962 522 R CB 2.474 32.817 30.300 0.073 0.000 1.210 522 R HN 0.876 nan 8.270 nan 0.000 0.479 523 G N 1.019 109.892 108.800 0.122 0.000 2.326 523 G HA2 0.003 3.964 3.960 0.003 0.000 0.413 523 G HA3 0.003 3.964 3.960 0.003 0.000 0.413 523 G C -3.059 171.885 174.900 0.073 0.000 1.444 523 G CA -1.099 44.103 45.100 0.170 0.000 1.002 523 G HN 0.380 nan 8.290 nan 0.000 0.649 524 P HA 0.226 nan 4.420 nan 0.000 0.266 524 P C 1.081 178.377 177.300 -0.007 0.000 1.586 524 P CA -0.305 62.779 63.100 -0.026 0.000 1.088 524 P CB 0.925 32.840 31.700 0.359 0.000 1.584 525 L N 3.417 124.513 121.223 -0.211 0.000 2.068 525 L HA 0.066 4.408 4.340 0.003 0.000 0.204 525 L C 0.579 177.432 176.870 -0.029 0.000 1.076 525 L CA 0.690 55.520 54.840 -0.018 0.000 0.753 525 L CB -0.612 41.431 42.059 -0.027 0.000 0.910 525 L HN 0.196 nan 8.230 nan 0.000 0.439 526 F N 0.136 120.091 119.950 0.009 0.000 2.305 526 F HA -0.238 4.291 4.527 0.002 0.000 0.161 526 F C -0.276 175.465 175.800 -0.099 0.000 1.027 526 F CA -0.134 57.849 58.000 -0.030 0.000 0.799 526 F CB -1.069 37.929 39.000 -0.003 0.000 0.735 526 F HN -0.160 nan 8.300 nan 0.000 0.809 527 V N 1.346 121.197 119.914 -0.104 0.000 2.638 527 V HA 0.617 4.739 4.120 0.003 0.000 0.306 527 V C 0.035 175.961 176.094 -0.280 0.000 1.052 527 V CA -0.540 61.608 62.300 -0.254 0.000 0.885 527 V CB 2.696 34.233 31.823 -0.477 0.000 0.999 527 V HN 0.393 nan 8.190 nan 0.000 0.424 528 T N 3.699 118.201 114.554 -0.086 0.000 2.893 528 T HA 0.726 5.078 4.350 0.003 0.000 0.291 528 T C -0.939 173.844 174.700 0.138 0.000 1.028 528 T CA -0.573 61.560 62.100 0.055 0.000 0.995 528 T CB 2.038 70.958 68.868 0.086 0.000 1.051 528 T HN 0.334 nan 8.240 nan 0.000 0.470 529 V N 3.000 123.051 119.914 0.228 0.000 2.525 529 V HA 0.461 4.582 4.120 0.003 0.000 0.299 529 V C -0.535 175.667 176.094 0.179 0.000 1.034 529 V CA -0.857 61.579 62.300 0.227 0.000 0.863 529 V CB 1.915 33.905 31.823 0.278 0.000 0.999 529 V HN 0.725 nan 8.190 nan 0.000 0.423 530 K N 3.334 123.854 120.400 0.201 0.000 2.244 530 K HA 0.868 5.190 4.320 0.003 0.000 0.260 530 K C -0.533 176.198 176.600 0.218 0.000 0.951 530 K CA -0.426 55.979 56.287 0.197 0.000 0.826 530 K CB 2.421 35.048 32.500 0.211 0.000 1.108 530 K HN 0.777 nan 8.250 nan 0.000 0.433 531 A N 3.030 125.936 122.820 0.143 0.000 2.401 531 A HA 0.520 4.841 4.320 0.003 0.000 0.310 531 A C -1.232 176.419 177.584 0.112 0.000 1.075 531 A CA -0.753 51.343 52.037 0.098 0.000 0.746 531 A CB 1.046 20.070 19.000 0.038 0.000 1.277 531 A HN 0.766 nan 8.150 nan 0.000 0.425 532 E N 1.617 121.882 120.200 0.107 0.000 2.283 532 E HA 0.435 4.787 4.350 0.003 0.000 0.258 532 E C -0.919 175.723 176.600 0.069 0.000 0.893 532 E CA -0.263 56.201 56.400 0.106 0.000 0.798 532 E CB 1.841 31.645 29.700 0.174 0.000 1.242 532 E HN 0.721 nan 8.360 nan 0.000 0.414 533 I N -1.002 119.598 120.570 0.051 0.000 2.822 533 I HA 0.639 4.811 4.170 0.003 0.000 0.312 533 I C -0.290 175.848 176.117 0.036 0.000 1.011 533 I CA -0.482 60.843 61.300 0.041 0.000 1.105 533 I CB 1.650 39.670 38.000 0.033 0.000 1.291 533 I HN 0.342 nan 8.210 nan 0.000 0.474 534 E N 0.000 120.219 120.200 0.031 0.000 2.725 534 E HA 0.000 4.352 4.350 0.003 0.000 0.291 534 E CA 0.000 56.416 56.400 0.026 0.000 0.976 534 E CB 0.000 29.715 29.700 0.026 0.000 0.812 534 E HN 0.000 nan 8.360 nan 0.000 0.440