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 2du3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFDPQKYRE LAEKDFEAAW KAGKEILAER SPNELYPRVG FSFGKEHPLF DATA SEQUENCE ATIQRLREAY LSIGFSEVVN PLIVEDVHVK KQFGREALAV LDRCFYLATL DATA SEQUENCE PKPNVGISAE KIRQIEAITK REVDSKPLQE IFHRYKKGEI DGDDLSYLIA DATA SEQUENCE EVLDVDDITA VKILDEVFPE 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 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.348 55.300 0.079 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 K N 0.873 121.320 120.400 0.078 0.000 2.107 2 K HA 0.820 5.142 4.320 0.002 0.000 0.251 2 K C -1.188 175.484 176.600 0.120 0.000 1.012 2 K CA -0.476 55.822 56.287 0.019 0.000 0.920 2 K CB 0.713 33.154 32.500 -0.098 0.000 1.033 2 K HN 0.668 nan 8.250 nan 0.000 0.478 3 F N -1.842 118.117 119.950 0.014 0.000 2.706 3 F HA 0.412 4.940 4.527 0.002 0.000 0.328 3 F C -1.289 174.560 175.800 0.081 0.000 1.123 3 F CA -1.543 56.496 58.000 0.064 0.000 0.978 3 F CB 1.011 40.038 39.000 0.045 0.000 1.404 3 F HN 0.525 nan 8.300 nan 0.000 0.497 4 D N 1.244 121.844 120.400 0.333 0.000 2.317 4 D HA 0.447 5.089 4.640 0.002 0.000 0.234 4 D C -2.008 174.489 176.300 0.328 0.000 1.112 4 D CA -2.037 52.077 54.000 0.190 0.000 0.840 4 D CB 1.738 42.632 40.800 0.157 0.000 1.078 4 D HN 0.166 nan 8.370 nan 0.000 0.486 5 P HA -0.195 nan 4.420 nan 0.000 0.214 5 P C 1.212 178.644 177.300 0.219 0.000 1.163 5 P CA 0.978 64.213 63.100 0.224 0.000 0.883 5 P CB 0.161 31.907 31.700 0.077 0.000 0.788 6 Q N -0.214 119.665 119.800 0.132 0.000 2.077 6 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 6 Q C 2.057 178.119 176.000 0.102 0.000 0.989 6 Q CA 1.880 57.743 55.803 0.100 0.000 0.853 6 Q CB -0.243 28.532 28.738 0.062 0.000 0.907 6 Q HN -0.057 nan 8.270 nan 0.000 0.418 7 K N -0.264 120.200 120.400 0.108 0.000 2.009 7 K HA -0.183 4.138 4.320 0.002 0.000 0.210 7 K C 1.800 178.400 176.600 0.000 0.000 1.049 7 K CA 1.794 58.105 56.287 0.039 0.000 0.929 7 K CB -0.646 31.872 32.500 0.030 0.000 0.714 7 K HN 0.305 nan 8.250 nan 0.000 0.440 8 Y N 0.648 120.999 120.300 0.086 0.000 2.207 8 Y HA -0.190 4.361 4.550 0.002 0.000 0.287 8 Y C 2.250 178.174 175.900 0.041 0.000 1.156 8 Y CA 1.597 59.727 58.100 0.050 0.000 1.182 8 Y CB 0.019 38.519 38.460 0.066 0.000 0.979 8 Y HN 0.054 nan 8.280 nan 0.000 0.521 9 R N 0.287 120.906 120.500 0.199 0.000 2.070 9 R HA -0.191 4.150 4.340 0.002 0.000 0.233 9 R C 2.242 178.593 176.300 0.085 0.000 1.137 9 R CA 1.877 58.060 56.100 0.137 0.000 0.945 9 R CB -0.481 29.889 30.300 0.117 0.000 0.845 9 R HN 0.580 nan 8.270 nan 0.000 0.430 10 E N 0.722 120.955 120.200 0.055 0.000 2.204 10 E HA -0.185 4.167 4.350 0.002 0.000 0.194 10 E C 1.944 178.548 176.600 0.007 0.000 0.989 10 E CA 0.915 57.332 56.400 0.029 0.000 0.824 10 E CB -0.207 29.505 29.700 0.020 0.000 0.756 10 E HN 0.215 nan 8.360 nan 0.000 0.477 11 L N 1.058 122.263 121.223 -0.029 0.000 2.209 11 L HA 0.178 4.519 4.340 0.002 0.000 0.207 11 L C 2.304 179.157 176.870 -0.027 0.000 1.094 11 L CA 1.569 56.371 54.840 -0.063 0.000 0.790 11 L CB -0.206 41.750 42.059 -0.172 0.000 0.932 11 L HN 0.134 nan 8.230 nan 0.000 0.447 12 A N -0.901 121.922 122.820 0.006 0.000 1.970 12 A HA -0.149 4.172 4.320 0.002 0.000 0.216 12 A C 2.274 179.938 177.584 0.133 0.000 1.170 12 A CA 1.224 53.287 52.037 0.043 0.000 0.645 12 A CB -0.590 18.450 19.000 0.067 0.000 0.816 12 A HN 0.574 nan 8.150 nan 0.000 0.447 13 E N -0.296 119.965 120.200 0.101 0.000 2.204 13 E HA -0.193 4.158 4.350 0.002 0.000 0.194 13 E C 1.327 177.976 176.600 0.082 0.000 0.989 13 E CA 1.047 57.505 56.400 0.097 0.000 0.824 13 E CB 0.080 29.820 29.700 0.068 0.000 0.756 13 E HN 0.382 nan 8.360 nan 0.000 0.477 14 K N 0.104 120.542 120.400 0.065 0.000 2.225 14 K HA 0.037 4.358 4.320 0.002 0.000 0.204 14 K C 0.467 177.106 176.600 0.064 0.000 1.047 14 K CA 0.447 56.765 56.287 0.051 0.000 0.970 14 K CB 0.087 32.604 32.500 0.028 0.000 0.939 14 K HN -0.037 nan 8.250 nan 0.000 0.472 15 D N 0.431 120.867 120.400 0.060 0.000 2.412 15 D HA 0.119 4.760 4.640 0.002 0.000 0.276 15 D C 0.425 176.779 176.300 0.089 0.000 1.196 15 D CA -0.538 53.504 54.000 0.071 0.000 0.905 15 D CB -0.019 40.801 40.800 0.033 0.000 1.081 15 D HN -0.148 nan 8.370 nan 0.000 0.502 16 F N 2.693 122.659 119.950 0.028 0.000 2.043 16 F HA -0.213 4.316 4.527 0.002 0.000 0.297 16 F C 1.956 177.809 175.800 0.089 0.000 1.121 16 F CA 1.624 59.649 58.000 0.042 0.000 1.199 16 F CB 0.357 39.352 39.000 -0.008 0.000 0.968 16 F HN 0.270 nan 8.300 nan 0.000 0.478 17 E N 0.550 120.918 120.200 0.279 0.000 2.070 17 E HA -0.292 4.060 4.350 0.002 0.000 0.197 17 E C 2.377 179.065 176.600 0.147 0.000 1.004 17 E CA 1.348 57.897 56.400 0.248 0.000 0.805 17 E CB -1.016 28.811 29.700 0.212 0.000 0.744 17 E HN 0.524 nan 8.360 nan 0.000 0.451 18 A N 1.482 124.345 122.820 0.072 0.000 1.883 18 A HA -0.156 4.165 4.320 0.002 0.000 0.217 18 A C 2.451 180.029 177.584 -0.009 0.000 1.186 18 A CA 2.469 54.523 52.037 0.028 0.000 0.624 18 A CB -0.671 18.330 19.000 0.002 0.000 0.822 18 A HN 0.298 nan 8.150 nan 0.000 0.444 19 A N -1.719 121.062 122.820 -0.066 0.000 1.877 19 A HA -0.143 4.178 4.320 0.002 0.000 0.216 19 A C 1.975 179.580 177.584 0.035 0.000 1.186 19 A CA 1.617 53.616 52.037 -0.064 0.000 0.620 19 A CB -0.982 17.942 19.000 -0.126 0.000 0.822 19 A HN 0.812 nan 8.150 nan 0.000 0.443 20 W N 0.926 122.031 121.300 -0.325 0.000 2.317 20 W HA -0.234 4.428 4.660 0.003 0.000 0.318 20 W C 2.324 178.786 176.519 -0.095 0.000 1.227 20 W CA 2.382 59.577 57.345 -0.250 0.000 1.269 20 W CB -0.215 29.106 29.460 -0.231 0.000 1.155 20 W HN 0.334 nan 8.180 nan 0.000 0.484 21 K N -0.168 120.268 120.400 0.059 0.000 2.097 21 K HA -0.155 4.166 4.320 0.002 0.000 0.206 21 K C 2.060 178.600 176.600 -0.100 0.000 1.049 21 K CA 1.653 57.890 56.287 -0.084 0.000 0.933 21 K CB -0.510 32.007 32.500 0.028 0.000 0.717 21 K HN 0.104 nan 8.250 nan 0.000 0.442 22 A N 0.703 123.506 122.820 -0.028 0.000 2.067 22 A HA -0.026 4.296 4.320 0.002 0.000 0.219 22 A C 2.211 179.801 177.584 0.010 0.000 1.158 22 A CA 1.441 53.479 52.037 0.002 0.000 0.661 22 A CB -0.929 18.080 19.000 0.015 0.000 0.801 22 A HN 0.554 nan 8.150 nan 0.000 0.452 23 G N 0.246 109.007 108.800 -0.065 0.000 2.475 23 G HA2 -0.293 3.668 3.960 0.002 0.000 0.220 23 G HA3 -0.293 3.668 3.960 0.002 0.000 0.220 23 G C 1.532 176.310 174.900 -0.202 0.000 1.125 23 G CA 1.146 46.121 45.100 -0.208 0.000 0.755 23 G HN 0.617 nan 8.290 nan 0.000 0.565 24 K N 0.784 121.077 120.400 -0.180 0.000 2.362 24 K HA -0.136 4.185 4.320 0.002 0.000 0.202 24 K C 2.407 178.956 176.600 -0.084 0.000 1.045 24 K CA 1.384 57.586 56.287 -0.141 0.000 0.936 24 K CB -0.103 32.319 32.500 -0.130 0.000 0.747 24 K HN 0.743 nan 8.250 nan 0.000 0.467 25 E N 1.258 121.424 120.200 -0.056 0.000 2.204 25 E HA -0.184 4.167 4.350 0.002 0.000 0.194 25 E C 1.877 178.472 176.600 -0.009 0.000 0.989 25 E CA 1.105 57.497 56.400 -0.013 0.000 0.824 25 E CB -0.543 29.174 29.700 0.029 0.000 0.756 25 E HN 0.580 nan 8.360 nan 0.000 0.477 26 I N -0.612 119.928 120.570 -0.050 0.000 3.428 26 I HA 0.122 4.294 4.170 0.002 0.000 0.286 26 I C 0.614 176.724 176.117 -0.011 0.000 1.287 26 I CA -0.234 61.055 61.300 -0.018 0.000 1.396 26 I CB -0.025 37.930 38.000 -0.076 0.000 1.062 26 I HN -0.055 nan 8.210 nan 0.000 0.471 27 L N 2.233 123.435 121.223 -0.034 0.000 2.464 27 L HA 0.447 4.789 4.340 0.002 0.000 0.264 27 L C 0.695 177.564 176.870 -0.001 0.000 1.199 27 L CA -0.418 54.409 54.840 -0.022 0.000 0.818 27 L CB 0.573 42.609 42.059 -0.039 0.000 1.102 27 L HN 0.216 nan 8.230 nan 0.000 0.473 28 A N 1.650 124.473 122.820 0.006 0.000 2.301 28 A HA 0.379 4.700 4.320 0.002 0.000 0.312 28 A C -0.386 177.205 177.584 0.012 0.000 1.182 28 A CA -0.552 51.493 52.037 0.013 0.000 0.826 28 A CB 0.315 19.325 19.000 0.017 0.000 1.134 28 A HN 0.748 nan 8.150 nan 0.000 0.501 29 E N 2.392 122.601 120.200 0.014 0.000 2.089 29 E HA 0.227 4.579 4.350 0.002 0.000 0.284 29 E C -0.449 176.163 176.600 0.019 0.000 1.023 29 E CA -0.546 55.864 56.400 0.018 0.000 0.819 29 E CB 0.752 30.463 29.700 0.020 0.000 1.076 29 E HN 0.411 nan 8.360 nan 0.000 0.396 30 R N 1.612 122.125 120.500 0.022 0.000 2.410 30 R HA 0.211 4.553 4.340 0.002 0.000 0.288 30 R C 0.356 176.666 176.300 0.016 0.000 1.051 30 R CA -0.409 55.701 56.100 0.017 0.000 1.021 30 R CB 1.153 31.465 30.300 0.020 0.000 1.032 30 R HN 0.567 nan 8.270 nan 0.000 0.481 31 S N 2.497 118.194 115.700 -0.006 0.000 2.624 31 S HA 0.214 4.686 4.470 0.002 0.000 0.263 31 S C -1.288 173.266 174.600 -0.077 0.000 1.287 31 S CA -1.036 57.145 58.200 -0.031 0.000 0.990 31 S CB 1.102 64.270 63.200 -0.052 0.000 0.950 31 S HN 0.395 nan 8.310 nan 0.000 0.561 32 P HA -0.187 nan 4.420 nan 0.000 0.217 32 P C 0.507 177.712 177.300 -0.159 0.000 1.151 32 P CA 1.468 64.419 63.100 -0.249 0.000 0.849 32 P CB -0.192 31.072 31.700 -0.728 0.000 0.787 33 N N -0.276 118.333 118.700 -0.151 0.000 2.449 33 N HA -0.011 4.730 4.740 0.002 0.000 0.191 33 N C 1.045 176.512 175.510 -0.072 0.000 1.161 33 N CA 0.480 53.467 53.050 -0.106 0.000 0.863 33 N CB -0.078 38.355 38.487 -0.090 0.000 0.980 33 N HN 0.463 nan 8.380 nan 0.000 0.458 34 E N -0.236 119.931 120.200 -0.054 0.000 2.501 34 E HA 0.127 4.478 4.350 0.002 0.000 0.201 34 E C -0.443 176.158 176.600 0.002 0.000 1.016 34 E CA -0.198 56.185 56.400 -0.028 0.000 0.920 34 E CB 0.675 30.363 29.700 -0.020 0.000 1.023 34 E HN 0.030 nan 8.360 nan 0.000 0.474 35 L N 1.038 122.264 121.223 0.004 0.000 2.325 35 L HA 0.227 4.569 4.340 0.002 0.000 0.279 35 L C -0.225 176.689 176.870 0.073 0.000 1.054 35 L CA -0.808 54.064 54.840 0.053 0.000 0.804 35 L CB 0.243 42.333 42.059 0.052 0.000 1.200 35 L HN 0.048 nan 8.230 nan 0.000 0.436 36 Y N 5.499 125.804 120.300 0.009 0.000 2.702 36 Y HA 0.109 4.660 4.550 0.002 0.000 0.336 36 Y C -1.210 174.699 175.900 0.014 0.000 1.235 36 Y CA -0.722 57.387 58.100 0.016 0.000 1.492 36 Y CB 0.676 39.155 38.460 0.032 0.000 1.308 36 Y HN 0.524 nan 8.280 nan 0.000 0.589 37 P HA 0.130 nan 4.420 nan 0.000 0.256 37 P C 0.446 177.485 177.300 -0.435 0.000 1.384 37 P CA 0.436 62.926 63.100 -1.017 0.000 0.879 37 P CB 0.233 31.400 31.700 -0.889 0.000 1.403 38 R N 0.289 120.649 120.500 -0.233 0.000 2.189 38 R HA 0.036 4.378 4.340 0.002 0.000 0.218 38 R C 1.077 177.300 176.300 -0.128 0.000 1.074 38 R CA 0.606 56.610 56.100 -0.161 0.000 0.991 38 R CB -0.086 30.141 30.300 -0.121 0.000 0.883 38 R HN 0.199 nan 8.270 nan 0.000 0.457 39 V N -2.666 117.194 119.914 -0.090 0.000 2.732 39 V HA 0.923 5.044 4.120 0.002 0.000 0.310 39 V C 0.086 176.164 176.094 -0.026 0.000 1.053 39 V CA -0.605 61.657 62.300 -0.063 0.000 0.957 39 V CB 1.729 33.537 31.823 -0.025 0.000 1.018 39 V HN 0.148 nan 8.190 nan 0.000 0.452 40 G N 1.572 110.330 108.800 -0.070 0.000 2.600 40 G HA2 0.687 4.648 3.960 0.002 0.000 0.293 40 G HA3 0.687 4.648 3.960 0.002 0.000 0.293 40 G C -2.078 172.757 174.900 -0.108 0.000 1.408 40 G CA -0.755 44.361 45.100 0.026 0.000 0.782 40 G HN 0.641 nan 8.290 nan 0.000 0.482 41 F N 0.612 120.621 119.950 0.098 0.000 2.561 41 F HA 0.737 5.265 4.527 0.002 0.000 0.321 41 F C 0.824 176.705 175.800 0.135 0.000 1.065 41 F CA -0.360 57.702 58.000 0.104 0.000 0.934 41 F CB 2.764 41.836 39.000 0.121 0.000 1.215 41 F HN 0.633 nan 8.300 nan 0.000 0.471 42 S N 1.476 117.349 115.700 0.287 0.000 2.715 42 S HA 0.932 5.404 4.470 0.002 0.000 0.307 42 S C -1.194 173.558 174.600 0.255 0.000 1.119 42 S CA -0.641 57.636 58.200 0.129 0.000 0.937 42 S CB 2.323 65.495 63.200 -0.048 0.000 1.150 42 S HN 0.595 nan 8.310 nan 0.000 0.521 43 F N -2.307 117.677 119.950 0.056 0.000 2.703 43 F HA 0.803 5.331 4.527 0.002 0.000 0.308 43 F C -0.165 175.651 175.800 0.027 0.000 1.126 43 F CA -1.024 57.002 58.000 0.044 0.000 0.959 43 F CB 0.662 39.687 39.000 0.042 0.000 1.297 43 F HN 0.879 nan 8.300 nan 0.000 0.441 44 G N 1.646 110.501 108.800 0.092 0.000 2.444 44 G HA2 0.547 4.509 3.960 0.002 0.000 0.268 44 G HA3 0.547 4.509 3.960 0.002 0.000 0.268 44 G C -1.177 173.788 174.900 0.109 0.000 1.203 44 G CA -0.905 44.208 45.100 0.021 0.000 0.835 44 G HN 0.717 nan 8.290 nan 0.000 0.543 45 K N 0.692 121.118 120.400 0.044 0.000 2.166 45 K HA 0.341 4.662 4.320 0.002 0.000 0.245 45 K C -0.156 176.491 176.600 0.078 0.000 0.967 45 K CA -0.527 55.817 56.287 0.094 0.000 0.863 45 K CB 2.193 34.724 32.500 0.052 0.000 1.107 45 K HN 0.525 nan 8.250 nan 0.000 0.436 46 E N 0.803 121.051 120.200 0.080 0.000 2.283 46 E HA 0.074 4.426 4.350 0.002 0.000 0.271 46 E C -0.968 175.662 176.600 0.050 0.000 1.031 46 E CA -0.480 55.964 56.400 0.075 0.000 0.868 46 E CB 1.050 30.786 29.700 0.059 0.000 1.094 46 E HN 0.410 nan 8.360 nan 0.000 0.401 47 H N 3.208 122.283 119.070 0.009 0.000 2.548 47 H HA 0.103 4.660 4.556 0.002 0.000 0.331 47 H C -1.578 173.612 175.328 -0.230 0.000 1.093 47 H CA -1.702 54.309 56.048 -0.061 0.000 1.367 47 H CB 1.128 30.914 29.762 0.040 0.000 1.455 47 H HN 0.285 nan 8.280 nan 0.000 0.519 48 P HA -0.256 nan 4.420 nan 0.000 0.216 48 P C 1.725 178.777 177.300 -0.413 0.000 1.154 48 P CA 1.131 63.739 63.100 -0.820 0.000 0.865 48 P CB 0.442 31.645 31.700 -0.828 0.000 0.789 49 L N -1.540 119.626 121.223 -0.096 0.000 1.970 49 L HA -0.167 4.174 4.340 0.002 0.000 0.212 49 L C 2.781 179.432 176.870 -0.365 0.000 1.071 49 L CA 1.925 56.593 54.840 -0.286 0.000 0.751 49 L CB -0.727 40.999 42.059 -0.556 0.000 0.889 49 L HN -0.122 nan 8.230 nan 0.000 0.432 50 F N -0.568 119.300 119.950 -0.136 0.000 2.293 50 F HA -0.175 4.353 4.527 0.002 0.000 0.300 50 F C 2.531 178.281 175.800 -0.084 0.000 1.086 50 F CA 0.642 58.544 58.000 -0.165 0.000 1.375 50 F CB -0.501 38.421 39.000 -0.130 0.000 1.045 50 F HN 0.150 nan 8.300 nan 0.000 0.516 51 A N 0.108 122.974 122.820 0.076 0.000 1.877 51 A HA -0.184 4.137 4.320 0.002 0.000 0.216 51 A C 2.224 179.891 177.584 0.138 0.000 1.186 51 A CA 2.311 54.395 52.037 0.078 0.000 0.620 51 A CB -1.300 17.683 19.000 -0.027 0.000 0.822 51 A HN 0.306 nan 8.150 nan 0.000 0.443 52 T N 0.498 115.118 114.554 0.110 0.000 2.720 52 T HA -0.136 4.215 4.350 0.002 0.000 0.268 52 T C 1.784 176.561 174.700 0.128 0.000 1.037 52 T CA 1.598 63.801 62.100 0.173 0.000 1.144 52 T CB -0.475 68.441 68.868 0.081 0.000 0.864 52 T HN 0.420 nan 8.240 nan 0.000 0.444 53 I N 0.979 121.568 120.570 0.031 0.000 2.208 53 I HA -0.219 3.953 4.170 0.002 0.000 0.245 53 I C 2.810 179.015 176.117 0.146 0.000 1.097 53 I CA 1.261 62.590 61.300 0.049 0.000 1.363 53 I CB -0.348 37.621 38.000 -0.052 0.000 1.051 53 I HN 0.204 nan 8.210 nan 0.000 0.413 54 Q N 1.158 121.046 119.800 0.146 0.000 2.119 54 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 54 Q C 2.208 178.305 176.000 0.161 0.000 0.972 54 Q CA 1.581 57.473 55.803 0.149 0.000 0.847 54 Q CB -0.110 28.701 28.738 0.122 0.000 0.903 54 Q HN 0.308 nan 8.270 nan 0.000 0.433 55 R N -0.753 119.867 120.500 0.199 0.000 2.075 55 R HA -0.069 4.273 4.340 0.002 0.000 0.232 55 R C 1.940 178.415 176.300 0.292 0.000 1.126 55 R CA 0.993 57.217 56.100 0.206 0.000 0.963 55 R CB -0.366 30.119 30.300 0.309 0.000 0.858 55 R HN 0.267 nan 8.270 nan 0.000 0.435 56 L N 1.177 122.640 121.223 0.399 0.000 2.083 56 L HA -0.146 4.195 4.340 0.002 0.000 0.209 56 L C 2.310 179.292 176.870 0.186 0.000 1.083 56 L CA 1.602 56.641 54.840 0.331 0.000 0.752 56 L CB -0.744 41.439 42.059 0.207 0.000 0.899 56 L HN 0.098 nan 8.230 nan 0.000 0.433 57 R N -0.550 120.076 120.500 0.211 0.000 2.073 57 R HA -0.182 4.160 4.340 0.002 0.000 0.234 57 R C 2.090 178.437 176.300 0.079 0.000 1.134 57 R CA 1.589 57.817 56.100 0.213 0.000 0.952 57 R CB -0.237 30.238 30.300 0.293 0.000 0.850 57 R HN 0.467 nan 8.270 nan 0.000 0.433 58 E N 0.198 120.446 120.200 0.081 0.000 2.110 58 E HA -0.174 4.177 4.350 0.002 0.000 0.193 58 E C 1.989 178.571 176.600 -0.030 0.000 0.988 58 E CA 1.179 57.597 56.400 0.031 0.000 0.804 58 E CB -0.068 29.641 29.700 0.014 0.000 0.745 58 E HN 0.368 nan 8.360 nan 0.000 0.458 59 A N 0.404 123.187 122.820 -0.061 0.000 1.873 59 A HA -0.175 4.147 4.320 0.002 0.000 0.215 59 A C 1.835 179.316 177.584 -0.171 0.000 1.186 59 A CA 1.143 53.105 52.037 -0.125 0.000 0.616 59 A CB -0.705 18.247 19.000 -0.080 0.000 0.823 59 A HN 0.238 nan 8.150 nan 0.000 0.442 60 Y N 0.088 120.200 120.300 -0.312 0.000 2.181 60 Y HA -0.113 4.438 4.550 0.002 0.000 0.288 60 Y C 2.204 177.928 175.900 -0.294 0.000 1.146 60 Y CA 1.380 59.161 58.100 -0.531 0.000 1.164 60 Y CB -0.441 37.246 38.460 -1.289 0.000 0.982 60 Y HN 0.192 nan 8.280 nan 0.000 0.515 61 L N -0.731 120.441 121.223 -0.086 0.000 2.046 61 L HA -0.241 4.100 4.340 0.002 0.000 0.208 61 L C 2.565 179.498 176.870 0.105 0.000 1.077 61 L CA 1.698 56.604 54.840 0.110 0.000 0.747 61 L CB -0.829 41.316 42.059 0.144 0.000 0.896 61 L HN 0.255 nan 8.230 nan 0.000 0.432 62 S N 0.619 116.347 115.700 0.046 0.000 2.442 62 S HA -0.146 4.325 4.470 0.002 0.000 0.236 62 S C 1.597 176.233 174.600 0.061 0.000 1.007 62 S CA 1.083 59.304 58.200 0.036 0.000 0.965 62 S CB -0.739 62.456 63.200 -0.008 0.000 0.773 62 S HN 0.608 nan 8.310 nan 0.000 0.504 63 I N -2.634 118.001 120.570 0.109 0.000 3.855 63 I HA 0.615 4.786 4.170 0.002 0.000 0.327 63 I C 1.290 177.559 176.117 0.254 0.000 1.359 63 I CA -0.003 61.397 61.300 0.167 0.000 1.142 63 I CB -0.536 37.568 38.000 0.174 0.000 1.041 63 I HN 0.344 nan 8.210 nan 0.000 0.403 64 G N 1.143 110.064 108.800 0.200 0.000 2.157 64 G HA2 -0.260 3.702 3.960 0.002 0.000 0.248 64 G HA3 -0.260 3.702 3.960 0.002 0.000 0.248 64 G C -0.145 174.788 174.900 0.055 0.000 0.979 64 G CA -0.352 44.805 45.100 0.095 0.000 0.650 64 G HN 0.342 nan 8.290 nan 0.000 0.529 65 F N 1.774 121.806 119.950 0.137 0.000 2.375 65 F HA 0.681 5.209 4.527 0.002 0.000 0.333 65 F C 0.951 176.979 175.800 0.381 0.000 1.104 65 F CA -0.424 57.713 58.000 0.228 0.000 1.149 65 F CB 1.824 40.984 39.000 0.267 0.000 1.190 65 F HN -0.006 nan 8.300 nan 0.000 0.533 66 S N 1.090 117.042 115.700 0.420 0.000 2.525 66 S HA 0.235 4.706 4.470 0.002 0.000 0.290 66 S C -0.417 174.204 174.600 0.034 0.000 1.152 66 S CA -0.864 57.499 58.200 0.272 0.000 1.072 66 S CB 1.235 64.500 63.200 0.107 0.000 1.027 66 S HN 0.581 nan 8.310 nan 0.000 0.500 67 E N 1.279 121.354 120.200 -0.208 0.000 2.373 67 E HA 0.423 4.774 4.350 0.002 0.000 0.267 67 E C -1.127 175.255 176.600 -0.364 0.000 1.032 67 E CA -0.093 55.873 56.400 -0.723 0.000 0.889 67 E CB 0.626 30.041 29.700 -0.474 0.000 0.984 67 E HN 0.282 nan 8.360 nan 0.000 0.425 68 V N 3.566 123.240 119.914 -0.400 0.000 3.147 68 V HA 0.317 4.438 4.120 0.002 0.000 0.306 68 V C -1.162 174.788 176.094 -0.241 0.000 1.209 68 V CA -0.819 61.352 62.300 -0.215 0.000 1.023 68 V CB 2.605 34.383 31.823 -0.075 0.000 1.059 68 V HN 0.453 nan 8.190 nan 0.000 0.435 69 V N 3.857 123.654 119.914 -0.195 0.000 2.378 69 V HA 0.545 4.666 4.120 0.002 0.000 0.288 69 V C -0.278 175.677 176.094 -0.232 0.000 1.016 69 V CA -0.847 61.334 62.300 -0.198 0.000 0.840 69 V CB 1.636 33.378 31.823 -0.135 0.000 0.994 69 V HN 0.840 nan 8.190 nan 0.000 0.431 70 N N 4.393 122.902 118.700 -0.319 0.000 2.489 70 N HA 0.533 5.274 4.740 0.002 0.000 0.284 70 N C -2.619 172.749 175.510 -0.236 0.000 1.158 70 N CA -1.463 51.387 53.050 -0.333 0.000 0.965 70 N CB 1.399 39.549 38.487 -0.562 0.000 1.195 70 N HN 0.334 nan 8.380 nan 0.000 0.506 71 P HA 0.070 nan 4.420 nan 0.000 0.266 71 P C 0.504 177.716 177.300 -0.147 0.000 1.195 71 P CA 0.020 63.032 63.100 -0.147 0.000 0.768 71 P CB 0.948 32.568 31.700 -0.135 0.000 0.838 72 L N 2.699 123.853 121.223 -0.115 0.000 2.526 72 L HA 0.335 4.676 4.340 0.002 0.000 0.210 72 L C 0.529 177.340 176.870 -0.098 0.000 1.048 72 L CA 0.271 55.053 54.840 -0.095 0.000 0.852 72 L CB 0.296 42.310 42.059 -0.075 0.000 1.128 72 L HN 0.224 nan 8.230 nan 0.000 0.482 73 I N 2.045 122.554 120.570 -0.100 0.000 2.325 73 I HA 0.243 4.415 4.170 0.002 0.000 0.291 73 I C -0.764 175.315 176.117 -0.063 0.000 1.019 73 I CA -0.551 60.689 61.300 -0.100 0.000 1.302 73 I CB 1.253 39.196 38.000 -0.095 0.000 1.401 73 I HN -0.096 nan 8.210 nan 0.000 0.485 74 V N 2.758 122.644 119.914 -0.046 0.000 2.888 74 V HA 0.491 4.612 4.120 0.002 0.000 0.309 74 V C -0.357 175.777 176.094 0.067 0.000 1.114 74 V CA -1.049 61.265 62.300 0.022 0.000 0.940 74 V CB 1.854 33.679 31.823 0.004 0.000 1.021 74 V HN 0.486 nan 8.190 nan 0.000 0.426 75 E N 2.901 123.197 120.200 0.160 0.000 2.414 75 E HA 0.027 4.378 4.350 0.002 0.000 0.263 75 E C 0.527 177.183 176.600 0.094 0.000 1.000 75 E CA 0.589 57.053 56.400 0.105 0.000 0.914 75 E CB 1.077 30.823 29.700 0.078 0.000 0.948 75 E HN 0.997 nan 8.360 nan 0.000 0.444 76 D N 2.314 122.734 120.400 0.033 0.000 2.392 76 D HA -0.135 4.507 4.640 0.002 0.000 0.228 76 D C 1.365 177.681 176.300 0.026 0.000 1.003 76 D CA 0.228 54.236 54.000 0.014 0.000 0.917 76 D CB -0.167 40.647 40.800 0.023 0.000 0.890 76 D HN 0.217 nan 8.370 nan 0.000 0.532 77 V N 0.440 120.337 119.914 -0.028 0.000 2.626 77 V HA -0.225 3.896 4.120 0.002 0.000 0.252 77 V C 2.008 178.027 176.094 -0.125 0.000 1.067 77 V CA 1.477 63.715 62.300 -0.105 0.000 1.081 77 V CB -0.609 31.095 31.823 -0.198 0.000 0.686 77 V HN 0.291 nan 8.190 nan 0.000 0.468 78 H N -0.595 118.502 119.070 0.045 0.000 2.423 78 H HA -0.037 4.520 4.556 0.002 0.000 0.297 78 H C 2.360 177.743 175.328 0.091 0.000 1.075 78 H CA 1.857 57.964 56.048 0.098 0.000 1.342 78 H CB -0.141 29.703 29.762 0.137 0.000 1.395 78 H HN 0.431 nan 8.280 nan 0.000 0.530 79 V N 1.077 121.104 119.914 0.189 0.000 2.515 79 V HA -0.194 3.928 4.120 0.002 0.000 0.250 79 V C 2.220 178.436 176.094 0.204 0.000 1.058 79 V CA 1.480 63.901 62.300 0.202 0.000 1.064 79 V CB -0.212 31.656 31.823 0.074 0.000 0.675 79 V HN 0.328 nan 8.190 nan 0.000 0.461 80 K N 0.119 120.579 120.400 0.099 0.000 2.062 80 K HA -0.097 4.225 4.320 0.002 0.000 0.205 80 K C 2.166 178.789 176.600 0.038 0.000 1.051 80 K CA 1.115 57.444 56.287 0.069 0.000 0.941 80 K CB -0.169 32.340 32.500 0.016 0.000 0.719 80 K HN 0.375 nan 8.250 nan 0.000 0.440 81 K N 0.774 121.161 120.400 -0.022 0.000 2.280 81 K HA -0.161 4.160 4.320 0.002 0.000 0.202 81 K C 2.039 178.583 176.600 -0.093 0.000 1.047 81 K CA 1.225 57.452 56.287 -0.100 0.000 0.942 81 K CB 0.059 32.420 32.500 -0.232 0.000 0.739 81 K HN 0.208 nan 8.250 nan 0.000 0.457 82 Q N -1.146 118.628 119.800 -0.045 0.000 2.297 82 Q HA 0.070 4.412 4.340 0.002 0.000 0.203 82 Q C 1.167 177.109 176.000 -0.097 0.000 0.931 82 Q CA 0.760 56.452 55.803 -0.184 0.000 0.885 82 Q CB 0.321 28.904 28.738 -0.258 0.000 0.991 82 Q HN 0.213 nan 8.270 nan 0.000 0.498 83 F N -0.777 119.188 119.950 0.026 0.000 2.694 83 F HA 0.266 4.794 4.527 0.002 0.000 0.292 83 F C 1.469 177.308 175.800 0.064 0.000 1.121 83 F CA 0.668 58.724 58.000 0.094 0.000 1.352 83 F CB 0.640 39.700 39.000 0.100 0.000 1.107 83 F HN 0.153 nan 8.300 nan 0.000 0.597 84 G N 0.913 109.830 108.800 0.195 0.000 2.509 84 G HA2 -0.377 3.585 3.960 0.002 0.000 0.256 84 G HA3 -0.377 3.585 3.960 0.002 0.000 0.256 84 G C 0.885 175.855 174.900 0.118 0.000 1.152 84 G CA 0.323 45.492 45.100 0.115 0.000 0.951 84 G HN 0.178 nan 8.290 nan 0.000 0.559 85 R N 0.940 121.500 120.500 0.099 0.000 2.090 85 R HA 0.191 4.532 4.340 0.002 0.000 0.228 85 R C 2.344 178.697 176.300 0.089 0.000 1.110 85 R CA 1.658 57.804 56.100 0.076 0.000 0.973 85 R CB -0.561 29.775 30.300 0.060 0.000 0.869 85 R HN 0.681 nan 8.270 nan 0.000 0.440 86 E N 0.979 121.263 120.200 0.140 0.000 2.401 86 E HA -0.139 4.212 4.350 0.002 0.000 0.199 86 E C 1.606 178.242 176.600 0.060 0.000 1.023 86 E CA 0.717 57.203 56.400 0.144 0.000 0.859 86 E CB -0.018 29.844 29.700 0.270 0.000 0.780 86 E HN 0.392 nan 8.360 nan 0.000 0.523 87 A N 1.143 124.012 122.820 0.083 0.000 1.927 87 A HA -0.231 4.090 4.320 0.002 0.000 0.220 87 A C 2.136 179.658 177.584 -0.103 0.000 1.185 87 A CA 1.441 53.454 52.037 -0.041 0.000 0.639 87 A CB -0.749 18.284 19.000 0.055 0.000 0.820 87 A HN 0.345 nan 8.150 nan 0.000 0.451 88 L N -0.943 120.259 121.223 -0.036 0.000 2.079 88 L HA -0.253 4.088 4.340 0.002 0.000 0.210 88 L C 3.071 179.905 176.870 -0.058 0.000 1.081 88 L CA 1.191 56.011 54.840 -0.033 0.000 0.752 88 L CB -0.573 41.480 42.059 -0.010 0.000 0.896 88 L HN 0.456 nan 8.230 nan 0.000 0.433 89 A N -0.526 122.253 122.820 -0.067 0.000 1.933 89 A HA -0.122 4.200 4.320 0.002 0.000 0.218 89 A C 2.328 179.834 177.584 -0.129 0.000 1.175 89 A CA 1.715 53.710 52.037 -0.071 0.000 0.628 89 A CB -0.682 18.294 19.000 -0.041 0.000 0.814 89 A HN 0.193 nan 8.150 nan 0.000 0.444 90 V N 0.045 119.814 119.914 -0.242 0.000 2.229 90 V HA -0.230 3.891 4.120 0.002 0.000 0.243 90 V C 2.479 178.446 176.094 -0.212 0.000 1.042 90 V CA 1.872 63.967 62.300 -0.341 0.000 1.000 90 V CB -0.887 30.500 31.823 -0.727 0.000 0.637 90 V HN 0.575 nan 8.190 nan 0.000 0.446 91 L N 0.131 121.255 121.223 -0.165 0.000 2.270 91 L HA -0.244 4.097 4.340 0.002 0.000 0.217 91 L C 2.107 178.960 176.870 -0.028 0.000 1.107 91 L CA 1.350 56.148 54.840 -0.070 0.000 0.772 91 L CB -0.676 41.396 42.059 0.022 0.000 0.902 91 L HN 0.415 nan 8.230 nan 0.000 0.439 92 D N 0.073 120.439 120.400 -0.055 0.000 2.348 92 D HA -0.109 4.532 4.640 0.002 0.000 0.216 92 D C 1.919 178.163 176.300 -0.095 0.000 0.970 92 D CA 0.688 54.654 54.000 -0.056 0.000 0.889 92 D CB 0.148 40.918 40.800 -0.050 0.000 0.912 92 D HN 0.535 nan 8.370 nan 0.000 0.524 93 R N -0.681 119.754 120.500 -0.108 0.000 2.397 93 R HA 0.199 4.540 4.340 0.002 0.000 0.241 93 R C 0.347 176.560 176.300 -0.144 0.000 0.914 93 R CA -0.142 55.889 56.100 -0.115 0.000 1.071 93 R CB -0.204 30.052 30.300 -0.073 0.000 1.116 93 R HN -0.074 nan 8.270 nan 0.000 0.524 94 C N 0.325 119.531 119.300 -0.157 0.000 2.345 94 C HA 0.606 5.067 4.460 0.002 0.000 0.370 94 C C -0.434 174.411 174.990 -0.241 0.000 1.209 94 C CA -0.655 58.281 59.018 -0.137 0.000 2.133 94 C CB 0.626 28.270 27.740 -0.159 0.000 2.293 94 C HN 0.277 nan 8.230 nan 0.000 0.544 95 F N 0.039 119.919 119.950 -0.116 0.000 2.480 95 F HA 0.525 5.053 4.527 0.002 0.000 0.329 95 F C -0.197 175.510 175.800 -0.155 0.000 1.091 95 F CA -0.300 57.648 58.000 -0.087 0.000 0.972 95 F CB 0.791 39.715 39.000 -0.127 0.000 1.150 95 F HN 0.463 nan 8.300 nan 0.000 0.467 96 Y N 2.427 122.775 120.300 0.080 0.000 2.420 96 Y HA 0.505 5.056 4.550 0.002 0.000 0.334 96 Y C -0.605 175.301 175.900 0.010 0.000 1.094 96 Y CA -1.006 57.106 58.100 0.020 0.000 1.126 96 Y CB 1.229 39.684 38.460 -0.008 0.000 1.217 96 Y HN 0.222 nan 8.280 nan 0.000 0.462 97 L N 3.187 124.477 121.223 0.111 0.000 2.281 97 L HA 0.530 4.871 4.340 0.002 0.000 0.285 97 L C 0.218 177.123 176.870 0.058 0.000 1.074 97 L CA -0.339 54.524 54.840 0.038 0.000 0.817 97 L CB -0.044 42.000 42.059 -0.025 0.000 1.168 97 L HN 0.738 nan 8.230 nan 0.000 0.434 98 A N 2.700 125.543 122.820 0.039 0.000 2.330 98 A HA 0.881 5.202 4.320 0.002 0.000 0.329 98 A C -0.132 177.456 177.584 0.006 0.000 1.135 98 A CA -0.388 51.665 52.037 0.026 0.000 0.817 98 A CB 1.651 20.667 19.000 0.028 0.000 1.269 98 A HN 0.584 nan 8.150 nan 0.000 0.469 99 T N 0.213 114.768 114.554 0.002 0.000 2.883 99 T HA 0.561 4.913 4.350 0.002 0.000 0.301 99 T C -1.247 173.450 174.700 -0.004 0.000 1.158 99 T CA -0.530 61.566 62.100 -0.007 0.000 1.007 99 T CB 0.631 69.490 68.868 -0.015 0.000 1.186 99 T HN 0.541 nan 8.240 nan 0.000 0.499 100 L N 4.681 125.900 121.223 -0.007 0.000 2.305 100 L HA 0.487 4.828 4.340 0.002 0.000 0.281 100 L C -1.580 175.287 176.870 -0.005 0.000 1.085 100 L CA -1.751 53.089 54.840 -0.001 0.000 0.813 100 L CB 1.145 43.206 42.059 0.002 0.000 1.157 100 L HN 0.581 nan 8.230 nan 0.000 0.436 101 P HA 0.249 nan 4.420 nan 0.000 0.278 101 P C -1.203 176.112 177.300 0.024 0.000 1.258 101 P CA -0.756 62.349 63.100 0.009 0.000 0.811 101 P CB 1.129 32.839 31.700 0.017 0.000 1.063 102 K N 1.491 121.914 120.400 0.039 0.000 2.185 102 K HA 0.353 4.674 4.320 0.002 0.000 0.271 102 K C -1.831 174.832 176.600 0.106 0.000 1.013 102 K CA -1.553 54.796 56.287 0.103 0.000 0.943 102 K CB 0.008 32.584 32.500 0.125 0.000 0.998 102 K HN 0.466 nan 8.250 nan 0.000 0.468 103 P HA 0.126 nan 4.420 nan 0.000 0.276 103 P C -0.940 176.430 177.300 0.116 0.000 1.244 103 P CA -0.409 62.755 63.100 0.107 0.000 0.801 103 P CB 0.716 32.503 31.700 0.146 0.000 1.006 104 N N 0.784 119.534 118.700 0.083 0.000 2.476 104 N HA 0.241 4.982 4.740 0.002 0.000 0.257 104 N C 0.538 176.044 175.510 -0.006 0.000 0.970 104 N CA -0.661 52.416 53.050 0.045 0.000 0.938 104 N CB 0.865 39.368 38.487 0.028 0.000 1.144 104 N HN 0.147 nan 8.380 nan 0.000 0.500 105 V N 1.194 121.063 119.914 -0.074 0.000 3.292 105 V HA 0.559 4.680 4.120 0.002 0.000 0.372 105 V C 0.699 176.711 176.094 -0.136 0.000 1.249 105 V CA -0.110 62.073 62.300 -0.195 0.000 1.378 105 V CB -0.814 30.680 31.823 -0.548 0.000 1.245 105 V HN 0.588 nan 8.190 nan 0.000 0.467 106 G N -1.621 107.131 108.800 -0.079 0.000 2.663 106 G HA2 0.592 4.553 3.960 0.002 0.000 0.299 106 G HA3 0.592 4.553 3.960 0.002 0.000 0.299 106 G C -0.167 174.706 174.900 -0.045 0.000 1.372 106 G CA -0.155 44.903 45.100 -0.070 0.000 0.781 106 G HN 0.253 nan 8.290 nan 0.000 0.491 107 I N -0.725 119.820 120.570 -0.042 0.000 4.866 107 I HA -0.420 3.751 4.170 0.002 0.000 0.040 107 I C 2.602 178.707 176.117 -0.021 0.000 0.634 107 I CA 2.376 63.659 61.300 -0.028 0.000 0.370 107 I CB -1.376 36.609 38.000 -0.023 0.000 0.414 107 I HN 0.699 nan 8.210 nan 0.000 0.152 108 S N 0.505 116.197 115.700 -0.014 0.000 2.359 108 S HA -0.115 4.356 4.470 0.002 0.000 0.223 108 S C 1.169 175.763 174.600 -0.010 0.000 1.039 108 S CA 1.967 60.163 58.200 -0.007 0.000 1.042 108 S CB -0.254 62.948 63.200 0.003 0.000 0.915 108 S HN 0.727 nan 8.310 nan 0.000 0.439 109 A N -0.278 122.534 122.820 -0.013 0.000 3.154 109 A HA 0.587 4.908 4.320 0.002 0.000 0.310 109 A C 0.690 178.255 177.584 -0.032 0.000 1.093 109 A CA -0.308 51.718 52.037 -0.017 0.000 1.006 109 A CB 0.021 19.018 19.000 -0.005 0.000 1.084 109 A HN 0.618 nan 8.150 nan 0.000 0.549 110 E N -0.554 119.626 120.200 -0.033 0.000 2.608 110 E HA 0.073 4.424 4.350 0.002 0.000 0.204 110 E C 1.617 178.197 176.600 -0.033 0.000 0.884 110 E CA 0.260 56.636 56.400 -0.040 0.000 1.533 110 E CB 0.245 29.917 29.700 -0.047 0.000 1.559 110 E HN 0.480 nan 8.360 nan 0.000 0.864 111 K N 0.726 121.110 120.400 -0.027 0.000 2.155 111 K HA -0.047 4.275 4.320 0.002 0.000 0.203 111 K C 1.561 178.146 176.600 -0.024 0.000 1.052 111 K CA 1.018 57.291 56.287 -0.024 0.000 0.948 111 K CB 0.149 32.637 32.500 -0.020 0.000 0.728 111 K HN 0.114 nan 8.250 nan 0.000 0.448 112 I N 0.951 121.506 120.570 -0.025 0.000 3.928 112 I HA 0.066 4.237 4.170 0.002 0.000 0.335 112 I C 1.715 177.812 176.117 -0.034 0.000 1.325 112 I CA -0.108 61.176 61.300 -0.027 0.000 1.107 112 I CB -0.007 37.979 38.000 -0.023 0.000 1.014 112 I HN 0.093 nan 8.210 nan 0.000 0.400 113 R N -0.141 120.337 120.500 -0.037 0.000 2.056 113 R HA 0.104 4.445 4.340 0.002 0.000 0.215 113 R C 1.385 177.658 176.300 -0.045 0.000 1.205 113 R CA 0.465 56.538 56.100 -0.046 0.000 1.020 113 R CB -0.187 30.085 30.300 -0.047 0.000 0.911 113 R HN 0.314 nan 8.270 nan 0.000 0.451 114 Q N 0.600 120.377 119.800 -0.038 0.000 2.515 114 Q HA 0.013 4.354 4.340 0.002 0.000 0.214 114 Q C 1.100 177.082 176.000 -0.030 0.000 0.971 114 Q CA 0.132 55.915 55.803 -0.033 0.000 0.952 114 Q CB 0.368 29.089 28.738 -0.028 0.000 0.999 114 Q HN 0.350 nan 8.270 nan 0.000 0.524 115 I N 0.730 121.282 120.570 -0.031 0.000 3.904 115 I HA 0.170 4.341 4.170 0.002 0.000 0.333 115 I C -0.334 175.764 176.117 -0.031 0.000 1.361 115 I CA 0.583 61.866 61.300 -0.027 0.000 1.116 115 I CB -0.027 37.958 38.000 -0.025 0.000 1.028 115 I HN 0.125 nan 8.210 nan 0.000 0.398 116 E N -0.045 120.133 120.200 -0.037 0.000 2.445 116 E HA 0.500 4.851 4.350 0.002 0.000 0.279 116 E C -0.754 175.817 176.600 -0.047 0.000 1.018 116 E CA -0.815 55.560 56.400 -0.042 0.000 0.816 116 E CB 1.630 31.300 29.700 -0.049 0.000 1.356 116 E HN 0.062 nan 8.360 nan 0.000 0.462 117 A N 1.888 124.678 122.820 -0.050 0.000 2.475 117 A HA 0.184 4.505 4.320 0.002 0.000 0.293 117 A C 0.565 178.105 177.584 -0.073 0.000 1.252 117 A CA 0.007 52.013 52.037 -0.053 0.000 0.920 117 A CB -0.778 18.193 19.000 -0.048 0.000 1.125 117 A HN 0.496 nan 8.150 nan 0.000 0.528 118 I N 2.207 122.732 120.570 -0.075 0.000 2.126 118 I HA -0.141 4.030 4.170 0.002 0.000 0.200 118 I C 1.585 177.619 176.117 -0.139 0.000 1.014 118 I CA 1.739 62.974 61.300 -0.107 0.000 1.339 118 I CB -0.719 37.233 38.000 -0.080 0.000 1.086 118 I HN 0.509 nan 8.210 nan 0.000 0.393 119 T N 1.184 115.667 114.554 -0.118 0.000 2.895 119 T HA 0.323 4.675 4.350 0.002 0.000 0.283 119 T C 0.728 175.383 174.700 -0.074 0.000 1.014 119 T CA -0.730 61.296 62.100 -0.123 0.000 1.037 119 T CB 2.213 71.013 68.868 -0.114 0.000 1.006 119 T HN 0.127 nan 8.240 nan 0.000 0.468 120 K N 0.804 121.161 120.400 -0.072 0.000 2.312 120 K HA 0.184 4.505 4.320 0.002 0.000 0.206 120 K C 0.902 177.482 176.600 -0.035 0.000 1.121 120 K CA -0.067 56.191 56.287 -0.048 0.000 0.923 120 K CB -0.200 32.270 32.500 -0.049 0.000 1.162 120 K HN 0.269 nan 8.250 nan 0.000 0.478 121 R N 3.547 124.023 120.500 -0.039 0.000 2.955 121 R HA -0.142 4.199 4.340 0.002 0.000 0.334 121 R C -0.435 175.859 176.300 -0.010 0.000 0.778 121 R CA 0.282 56.368 56.100 -0.023 0.000 1.110 121 R CB -0.759 29.526 30.300 -0.025 0.000 0.889 121 R HN -0.024 nan 8.270 nan 0.000 0.396 122 E N 3.805 124.002 120.200 -0.005 0.000 2.406 122 E HA 0.022 4.373 4.350 0.002 0.000 0.247 122 E C 0.146 176.753 176.600 0.012 0.000 1.160 122 E CA 0.599 57.000 56.400 0.002 0.000 0.950 122 E CB 0.050 29.751 29.700 0.001 0.000 0.993 122 E HN 0.441 nan 8.360 nan 0.000 0.472 123 V N 0.613 120.539 119.914 0.019 0.000 3.443 123 V HA 0.166 4.287 4.120 0.002 0.000 0.277 123 V C 1.167 177.282 176.094 0.035 0.000 1.648 123 V CA 0.273 62.591 62.300 0.030 0.000 1.058 123 V CB -0.116 31.732 31.823 0.042 0.000 0.877 123 V HN 0.573 nan 8.190 nan 0.000 0.417 124 D N 2.336 122.752 120.400 0.028 0.000 3.965 124 D HA -0.322 4.319 4.640 0.002 0.000 0.448 124 D C 0.715 177.039 176.300 0.041 0.000 0.565 124 D CA 2.586 56.603 54.000 0.028 0.000 1.052 124 D CB -1.113 39.699 40.800 0.021 0.000 0.319 124 D HN 1.163 nan 8.370 nan 0.000 0.258 125 S N -2.159 113.563 115.700 0.038 0.000 3.547 125 S HA -0.181 4.290 4.470 0.002 0.000 0.832 125 S C -0.274 174.354 174.600 0.047 0.000 1.254 125 S CA 0.793 59.019 58.200 0.044 0.000 0.991 125 S CB -0.396 62.837 63.200 0.056 0.000 0.544 125 S HN 0.583 nan 8.310 nan 0.000 0.369 126 K N 1.710 122.138 120.400 0.046 0.000 2.336 126 K HA 0.233 4.554 4.320 0.002 0.000 0.262 126 K C -2.488 174.148 176.600 0.060 0.000 0.992 126 K CA -1.057 55.257 56.287 0.046 0.000 0.927 126 K CB -0.248 32.277 32.500 0.042 0.000 0.956 126 K HN 0.286 nan 8.250 nan 0.000 0.495 127 P HA -0.077 nan 4.420 nan 0.000 0.256 127 P C 0.018 177.371 177.300 0.088 0.000 1.189 127 P CA 0.410 63.550 63.100 0.067 0.000 0.808 127 P CB 0.023 31.753 31.700 0.050 0.000 0.793 128 L N 1.423 122.717 121.223 0.118 0.000 2.715 128 L HA 0.229 4.571 4.340 0.002 0.000 0.238 128 L C 1.584 178.567 176.870 0.188 0.000 1.212 128 L CA -0.023 54.906 54.840 0.149 0.000 1.017 128 L CB -0.234 41.927 42.059 0.170 0.000 1.269 128 L HN 0.129 nan 8.230 nan 0.000 0.452 129 Q N 0.983 120.868 119.800 0.142 0.000 2.308 129 Q HA -0.214 4.127 4.340 0.002 0.000 0.209 129 Q C 1.725 177.841 176.000 0.194 0.000 0.985 129 Q CA 1.907 57.788 55.803 0.129 0.000 0.881 129 Q CB 0.047 28.823 28.738 0.064 0.000 0.917 129 Q HN 0.649 nan 8.270 nan 0.000 0.443 130 E N -0.446 119.865 120.200 0.185 0.000 2.060 130 E HA -0.035 4.316 4.350 0.002 0.000 0.189 130 E C 1.766 178.485 176.600 0.198 0.000 0.974 130 E CA 0.707 57.228 56.400 0.202 0.000 0.808 130 E CB -0.175 29.607 29.700 0.136 0.000 0.768 130 E HN 0.404 nan 8.360 nan 0.000 0.453 131 I N 0.328 121.003 120.570 0.174 0.000 3.083 131 I HA -0.158 4.013 4.170 0.002 0.000 0.273 131 I C 1.682 177.894 176.117 0.159 0.000 1.297 131 I CA 0.768 62.162 61.300 0.156 0.000 1.452 131 I CB -0.289 37.798 38.000 0.146 0.000 1.078 131 I HN -0.052 nan 8.210 nan 0.000 0.484 132 F N -1.031 118.969 119.950 0.083 0.000 2.717 132 F HA 0.120 4.648 4.527 0.002 0.000 0.297 132 F C 2.380 178.259 175.800 0.132 0.000 1.113 132 F CA 0.476 58.488 58.000 0.020 0.000 1.319 132 F CB -0.187 38.767 39.000 -0.077 0.000 1.097 132 F HN 0.157 nan 8.300 nan 0.000 0.595 133 H N -0.701 118.526 119.070 0.261 0.000 2.415 133 H HA 0.013 4.570 4.556 0.002 0.000 0.297 133 H C 1.708 177.132 175.328 0.160 0.000 1.048 133 H CA 0.353 56.510 56.048 0.181 0.000 1.365 133 H CB 0.245 30.076 29.762 0.115 0.000 1.421 133 H HN -0.146 nan 8.280 nan 0.000 0.533 134 R N 0.292 120.863 120.500 0.117 0.000 2.341 134 R HA -0.166 4.175 4.340 0.002 0.000 0.213 134 R C 1.200 177.544 176.300 0.074 0.000 1.082 134 R CA 0.523 56.622 56.100 -0.003 0.000 1.017 134 R CB -0.851 29.461 30.300 0.020 0.000 0.860 134 R HN 0.549 nan 8.270 nan 0.000 0.473 135 Y N 0.894 121.220 120.300 0.044 0.000 2.544 135 Y HA 0.007 4.558 4.550 0.002 0.000 0.286 135 Y C 1.510 177.425 175.900 0.025 0.000 1.141 135 Y CA 0.845 58.951 58.100 0.011 0.000 1.299 135 Y CB 0.424 38.863 38.460 -0.035 0.000 1.030 135 Y HN -0.220 nan 8.280 nan 0.000 0.543 136 K N -0.111 120.404 120.400 0.192 0.000 2.352 136 K HA 0.050 4.372 4.320 0.002 0.000 0.194 136 K C 1.304 177.922 176.600 0.029 0.000 1.038 136 K CA 0.286 56.657 56.287 0.140 0.000 1.023 136 K CB 0.447 33.100 32.500 0.256 0.000 0.840 136 K HN 0.196 nan 8.250 nan 0.000 0.519 137 K N 0.750 121.136 120.400 -0.024 0.000 2.849 137 K HA 0.132 4.454 4.320 0.002 0.000 0.175 137 K C 0.268 176.812 176.600 -0.093 0.000 1.113 137 K CA 0.762 57.004 56.287 -0.075 0.000 1.286 137 K CB -0.388 32.037 32.500 -0.125 0.000 1.776 137 K HN 0.028 nan 8.250 nan 0.000 0.472 138 G N 0.972 109.712 108.800 -0.100 0.000 2.644 138 G HA2 0.504 4.465 3.960 0.002 0.000 0.300 138 G HA3 0.504 4.465 3.960 0.002 0.000 0.300 138 G C -1.128 173.694 174.900 -0.131 0.000 1.395 138 G CA -0.473 44.559 45.100 -0.113 0.000 0.964 138 G HN 0.271 nan 8.290 nan 0.000 0.511 139 E N 0.700 120.783 120.200 -0.194 0.000 2.442 139 E HA 0.649 5.001 4.350 0.002 0.000 0.261 139 E C 0.209 176.700 176.600 -0.182 0.000 0.935 139 E CA -0.541 55.737 56.400 -0.202 0.000 0.856 139 E CB 2.361 31.842 29.700 -0.364 0.000 1.571 139 E HN 0.570 nan 8.360 nan 0.000 0.431 140 I N -2.836 117.648 120.570 -0.143 0.000 3.747 140 I HA 0.396 4.568 4.170 0.002 0.000 0.292 140 I C 0.357 176.441 176.117 -0.055 0.000 1.173 140 I CA -0.700 60.539 61.300 -0.102 0.000 1.233 140 I CB 0.730 38.684 38.000 -0.077 0.000 1.254 140 I HN 0.395 nan 8.210 nan 0.000 0.419 141 D N 0.832 121.213 120.400 -0.032 0.000 2.652 141 D HA 0.031 4.672 4.640 0.002 0.000 0.261 141 D C 1.820 178.123 176.300 0.006 0.000 1.024 141 D CA 1.123 55.126 54.000 0.005 0.000 0.958 141 D CB -0.541 40.258 40.800 -0.002 0.000 1.113 141 D HN 0.742 nan 8.370 nan 0.000 0.471 142 G N 1.764 110.549 108.800 -0.025 0.000 2.807 142 G HA2 -0.162 3.799 3.960 0.002 0.000 0.207 142 G HA3 -0.162 3.799 3.960 0.002 0.000 0.207 142 G C 0.743 175.586 174.900 -0.095 0.000 1.151 142 G CA 0.766 45.840 45.100 -0.044 0.000 0.800 142 G HN 0.412 nan 8.290 nan 0.000 0.523 143 D N 0.061 120.396 120.400 -0.109 0.000 2.363 143 D HA -0.035 4.606 4.640 0.002 0.000 0.226 143 D C 1.279 177.234 176.300 -0.574 0.000 1.020 143 D CA 0.280 54.133 54.000 -0.246 0.000 0.892 143 D CB 0.045 40.762 40.800 -0.139 0.000 0.900 143 D HN 0.258 nan 8.370 nan 0.000 0.531 144 D N -0.057 120.178 120.400 -0.275 0.000 2.194 144 D HA -0.078 4.563 4.640 0.002 0.000 0.204 144 D C 1.224 177.376 176.300 -0.246 0.000 0.964 144 D CA 0.393 54.294 54.000 -0.166 0.000 0.846 144 D CB 0.096 40.979 40.800 0.139 0.000 0.962 144 D HN 0.033 nan 8.370 nan 0.000 0.490 145 L N 0.712 121.817 121.223 -0.196 0.000 2.873 145 L HA 0.157 4.498 4.340 0.002 0.000 0.252 145 L C 1.233 177.984 176.870 -0.199 0.000 1.266 145 L CA 0.512 55.271 54.840 -0.134 0.000 1.111 145 L CB -1.157 40.850 42.059 -0.086 0.000 1.440 145 L HN 0.080 nan 8.230 nan 0.000 0.427 146 S N -0.169 115.308 115.700 -0.370 0.000 3.627 146 S HA 0.022 4.494 4.470 0.002 0.000 0.190 146 S C 0.909 175.367 174.600 -0.236 0.000 0.880 146 S CA -0.178 57.812 58.200 -0.350 0.000 0.894 146 S CB -0.097 62.815 63.200 -0.481 0.000 1.095 146 S HN 0.341 nan 8.310 nan 0.000 0.655 147 Y N 2.840 123.120 120.300 -0.032 0.000 2.981 147 Y HA 0.533 5.085 4.550 0.002 0.000 0.378 147 Y C 0.853 176.743 175.900 -0.017 0.000 1.047 147 Y CA -0.305 57.772 58.100 -0.038 0.000 1.698 147 Y CB -0.497 37.902 38.460 -0.101 0.000 1.780 147 Y HN 0.240 nan 8.280 nan 0.000 0.452 148 L N -0.553 120.751 121.223 0.135 0.000 1.492 148 L HA 0.149 4.491 4.340 0.002 0.000 0.135 148 L C 1.634 178.536 176.870 0.053 0.000 1.363 148 L CA 0.138 55.048 54.840 0.116 0.000 1.164 148 L CB -0.863 41.280 42.059 0.140 0.000 2.427 148 L HN 0.376 nan 8.230 nan 0.000 0.476 149 I N 1.355 121.935 120.570 0.017 0.000 2.454 149 I HA -0.082 4.089 4.170 0.002 0.000 0.254 149 I C 0.968 177.086 176.117 0.001 0.000 1.156 149 I CA 1.392 62.693 61.300 0.002 0.000 1.433 149 I CB 0.241 38.229 38.000 -0.020 0.000 1.082 149 I HN 0.346 nan 8.210 nan 0.000 0.432 150 A N -0.255 122.564 122.820 -0.001 0.000 3.129 150 A HA 0.420 4.741 4.320 0.002 0.000 0.282 150 A C 0.126 177.724 177.584 0.024 0.000 0.948 150 A CA -0.368 51.671 52.037 0.004 0.000 1.027 150 A CB 0.215 19.206 19.000 -0.015 0.000 1.123 150 A HN 0.418 nan 8.150 nan 0.000 0.485 151 E N -1.020 119.205 120.200 0.042 0.000 3.581 151 E HA 0.126 4.477 4.350 0.002 0.000 0.213 151 E C 0.307 176.943 176.600 0.060 0.000 1.220 151 E CA 0.867 57.304 56.400 0.062 0.000 1.133 151 E CB 0.077 29.835 29.700 0.098 0.000 3.030 151 E HN 0.501 nan 8.360 nan 0.000 0.740 152 V N 2.017 121.974 119.914 0.073 0.000 3.226 152 V HA 0.403 4.524 4.120 0.002 0.000 0.385 152 V C 0.118 176.243 176.094 0.052 0.000 1.268 152 V CA -0.457 61.882 62.300 0.064 0.000 1.443 152 V CB -1.650 30.220 31.823 0.078 0.000 1.290 152 V HN 0.436 nan 8.190 nan 0.000 0.490 153 L N -0.417 120.831 121.223 0.042 0.000 3.434 153 L HA -0.158 4.183 4.340 0.002 0.000 0.332 153 L C 0.225 177.116 176.870 0.034 0.000 1.130 153 L CA 1.745 56.605 54.840 0.032 0.000 1.259 153 L CB -1.211 40.864 42.059 0.027 0.000 1.246 153 L HN 0.843 nan 8.230 nan 0.000 0.520 154 D N -1.756 118.660 120.400 0.026 0.000 4.280 154 D HA -0.002 4.639 4.640 0.002 0.000 0.225 154 D C -0.201 176.113 176.300 0.023 0.000 1.273 154 D CA 0.939 54.955 54.000 0.026 0.000 0.948 154 D CB -0.385 40.435 40.800 0.034 0.000 0.545 154 D HN 1.110 nan 8.370 nan 0.000 0.247 155 V N 0.715 120.639 119.914 0.015 0.000 3.032 155 V HA 0.298 4.420 4.120 0.002 0.000 0.307 155 V C 1.532 177.632 176.094 0.011 0.000 1.097 155 V CA 0.301 62.607 62.300 0.009 0.000 1.191 155 V CB 0.747 32.574 31.823 0.005 0.000 0.964 155 V HN 0.871 nan 8.190 nan 0.000 0.494 156 D N 1.805 122.207 120.400 0.003 0.000 3.557 156 D HA -0.314 4.327 4.640 0.002 0.000 0.242 156 D C 0.019 176.330 176.300 0.018 0.000 1.927 156 D CA 1.617 55.618 54.000 0.003 0.000 1.040 156 D CB -0.714 40.087 40.800 0.002 0.000 0.819 156 D HN 0.812 nan 8.370 nan 0.000 0.954 157 D N 0.700 121.113 120.400 0.023 0.000 3.038 157 D HA 0.189 4.830 4.640 0.002 0.000 0.243 157 D C 1.476 177.798 176.300 0.037 0.000 1.245 157 D CA 0.034 54.058 54.000 0.040 0.000 0.871 157 D CB -0.670 40.155 40.800 0.043 0.000 1.089 157 D HN 0.486 nan 8.370 nan 0.000 0.464 158 I N -1.967 118.622 120.570 0.033 0.000 2.333 158 I HA -0.096 4.075 4.170 0.002 0.000 0.246 158 I C 1.658 177.795 176.117 0.034 0.000 1.106 158 I CA 0.934 62.251 61.300 0.028 0.000 1.411 158 I CB -0.200 37.814 38.000 0.022 0.000 1.082 158 I HN -0.082 nan 8.210 nan 0.000 0.420 159 T N -2.753 111.827 114.554 0.042 0.000 3.043 159 T HA 0.538 4.890 4.350 0.002 0.000 0.272 159 T C 1.613 176.353 174.700 0.067 0.000 0.990 159 T CA 0.240 62.368 62.100 0.047 0.000 0.897 159 T CB 0.560 69.453 68.868 0.043 0.000 1.111 159 T HN 0.310 nan 8.240 nan 0.000 0.529 160 A N 2.256 125.123 122.820 0.078 0.000 1.872 160 A HA 0.155 4.477 4.320 0.002 0.000 0.214 160 A C 2.493 180.144 177.584 0.112 0.000 1.187 160 A CA 1.680 53.785 52.037 0.113 0.000 0.614 160 A CB -1.066 18.008 19.000 0.123 0.000 0.826 160 A HN 0.744 nan 8.150 nan 0.000 0.442 161 V N -0.185 119.784 119.914 0.090 0.000 2.307 161 V HA -0.261 3.860 4.120 0.002 0.000 0.245 161 V C 2.210 178.348 176.094 0.074 0.000 1.045 161 V CA 2.308 64.659 62.300 0.087 0.000 1.024 161 V CB -1.129 30.734 31.823 0.067 0.000 0.651 161 V HN 0.732 nan 8.190 nan 0.000 0.449 162 K N 0.769 121.204 120.400 0.057 0.000 2.167 162 K HA 0.052 4.373 4.320 0.002 0.000 0.203 162 K C 2.296 178.920 176.600 0.040 0.000 1.052 162 K CA 1.642 57.953 56.287 0.041 0.000 0.956 162 K CB -0.502 32.015 32.500 0.028 0.000 0.735 162 K HN 0.517 nan 8.250 nan 0.000 0.451 163 I N 1.563 122.170 120.570 0.061 0.000 2.454 163 I HA -0.234 3.938 4.170 0.002 0.000 0.254 163 I C 1.886 178.071 176.117 0.114 0.000 1.156 163 I CA 0.882 62.227 61.300 0.075 0.000 1.433 163 I CB 0.075 38.140 38.000 0.108 0.000 1.082 163 I HN 0.182 nan 8.210 nan 0.000 0.432 164 L N 0.341 121.629 121.223 0.109 0.000 1.988 164 L HA -0.217 4.124 4.340 0.002 0.000 0.207 164 L C 2.114 178.995 176.870 0.018 0.000 1.071 164 L CA 1.745 56.640 54.840 0.092 0.000 0.744 164 L CB -0.982 41.120 42.059 0.071 0.000 0.893 164 L HN 0.178 nan 8.230 nan 0.000 0.433 165 D N 0.404 120.809 120.400 0.010 0.000 2.103 165 D HA -0.224 4.417 4.640 0.002 0.000 0.190 165 D C 1.608 177.876 176.300 -0.053 0.000 0.997 165 D CA 1.601 55.592 54.000 -0.015 0.000 0.833 165 D CB -0.202 40.603 40.800 0.007 0.000 0.961 165 D HN 0.525 nan 8.370 nan 0.000 0.447 166 E N 0.244 120.409 120.200 -0.058 0.000 2.359 166 E HA 0.097 4.448 4.350 0.002 0.000 0.187 166 E C 0.422 176.912 176.600 -0.182 0.000 1.081 166 E CA 0.129 56.471 56.400 -0.096 0.000 0.929 166 E CB 0.467 30.127 29.700 -0.066 0.000 1.086 166 E HN 0.182 nan 8.360 nan 0.000 0.462 167 V N -0.788 118.959 119.914 -0.279 0.000 3.245 167 V HA 0.156 4.277 4.120 0.002 0.000 0.246 167 V C -0.483 175.011 176.094 -1.000 0.000 1.487 167 V CA -0.010 61.902 62.300 -0.647 0.000 1.154 167 V CB 0.283 31.639 31.823 -0.779 0.000 0.971 167 V HN 0.189 nan 8.190 nan 0.000 0.443 168 F N 0.871 120.664 119.950 -0.262 0.000 2.824 168 F HA 0.504 5.032 4.527 0.002 0.000 0.375 168 F C -2.428 173.163 175.800 -0.348 0.000 1.190 168 F CA -1.781 56.005 58.000 -0.357 0.000 1.180 168 F CB 1.075 39.721 39.000 -0.591 0.000 1.477 168 F HN -0.046 nan 8.300 nan 0.000 0.542 169 P HA -0.064 nan 4.420 nan 0.000 0.247 169 P C 1.355 178.667 177.300 0.021 0.000 1.225 169 P CA 0.592 63.671 63.100 -0.036 0.000 0.768 169 P CB 0.291 31.971 31.700 -0.034 0.000 1.020 170 E N -0.345 119.875 120.200 0.033 0.000 2.150 170 E HA -0.137 4.215 4.350 0.002 0.000 0.193 170 E C 1.439 178.234 176.600 0.325 0.000 0.985 170 E CA 1.309 57.797 56.400 0.148 0.000 0.814 170 E CB -0.857 28.945 29.700 0.171 0.000 0.752 170 E HN 0.316 nan 8.360 nan 0.000 0.466 171 F N 0.261 120.245 119.950 0.055 0.000 2.259 171 F HA -0.063 4.465 4.527 0.002 0.000 0.298 171 F C 1.827 177.653 175.800 0.043 0.000 1.088 171 F CA 0.214 58.238 58.000 0.040 0.000 1.358 171 F CB 0.032 39.048 39.000 0.026 0.000 1.040 171 F HN -0.069 nan 8.300 nan 0.000 0.505 172 K N 0.845 121.381 120.400 0.228 0.000 2.574 172 K HA -0.130 4.191 4.320 0.002 0.000 0.193 172 K C 1.304 177.964 176.600 0.101 0.000 1.035 172 K CA 0.664 57.032 56.287 0.134 0.000 0.982 172 K CB -0.210 32.342 32.500 0.086 0.000 0.795 172 K HN 0.329 nan 8.250 nan 0.000 0.491 173 E N 0.347 120.614 120.200 0.112 0.000 2.099 173 E HA 0.074 4.425 4.350 0.002 0.000 0.191 173 E C 0.021 176.663 176.600 0.070 0.000 0.962 173 E CA 0.036 56.484 56.400 0.079 0.000 0.826 173 E CB 0.104 29.850 29.700 0.077 0.000 0.788 173 E HN 0.083 nan 8.360 nan 0.000 0.461 174 L N 2.047 123.319 121.223 0.082 0.000 2.903 174 L HA -0.202 4.139 4.340 0.002 0.000 0.325 174 L C -0.180 176.717 176.870 0.045 0.000 1.225 174 L CA 1.091 55.967 54.840 0.060 0.000 0.851 174 L CB -0.174 41.920 42.059 0.060 0.000 1.136 174 L HN 0.141 nan 8.230 nan 0.000 0.534 175 K N 4.515 124.934 120.400 0.033 0.000 2.482 175 K HA 0.453 4.774 4.320 0.002 0.000 0.251 175 K C -2.415 174.196 176.600 0.018 0.000 0.936 175 K CA -1.818 54.484 56.287 0.025 0.000 0.791 175 K CB 2.027 34.540 32.500 0.021 0.000 1.213 175 K HN 0.315 nan 8.250 nan 0.000 0.428 176 P HA 0.063 nan 4.420 nan 0.000 0.266 176 P C -0.666 176.637 177.300 0.006 0.000 1.195 176 P CA 0.198 63.305 63.100 0.011 0.000 0.768 176 P CB 0.650 32.358 31.700 0.014 0.000 0.838 177 I N 1.596 122.168 120.570 0.003 0.000 2.382 177 I HA 0.123 4.294 4.170 0.002 0.000 0.286 177 I C 0.778 176.894 176.117 -0.003 0.000 1.002 177 I CA -0.602 60.696 61.300 -0.003 0.000 1.135 177 I CB 1.433 39.431 38.000 -0.003 0.000 1.288 177 I HN 0.247 nan 8.210 nan 0.000 0.448 178 S N 3.775 119.467 115.700 -0.012 0.000 2.580 178 S HA 0.266 4.737 4.470 0.002 0.000 0.261 178 S C 0.394 174.995 174.600 0.001 0.000 1.366 178 S CA -0.528 57.668 58.200 -0.007 0.000 0.996 178 S CB 0.814 63.975 63.200 -0.065 0.000 0.902 178 S HN 0.827 nan 8.310 nan 0.000 0.566 179 S N -0.660 115.067 115.700 0.045 0.000 2.911 179 S HA 0.561 5.032 4.470 0.002 0.000 0.319 179 S C 0.526 175.212 174.600 0.144 0.000 1.154 179 S CA -0.104 58.132 58.200 0.061 0.000 0.857 179 S CB 0.857 64.091 63.200 0.057 0.000 1.279 179 S HN 0.722 nan 8.310 nan 0.000 0.593 180 T N -0.901 113.741 114.554 0.147 0.000 3.069 180 T HA 0.375 4.726 4.350 0.002 0.000 0.252 180 T C 0.522 175.339 174.700 0.195 0.000 1.053 180 T CA -0.248 61.991 62.100 0.232 0.000 0.964 180 T CB -0.586 68.355 68.868 0.121 0.000 1.005 180 T HN 0.443 nan 8.240 nan 0.000 0.532 181 L N 3.419 124.716 121.223 0.122 0.000 2.416 181 L HA 0.418 4.760 4.340 0.002 0.000 0.272 181 L C 0.769 177.596 176.870 -0.071 0.000 1.161 181 L CA -0.224 54.630 54.840 0.024 0.000 0.845 181 L CB 0.755 42.820 42.059 0.009 0.000 1.119 181 L HN 0.398 nan 8.230 nan 0.000 0.464 182 T N 0.862 115.316 114.554 -0.166 0.000 2.907 182 T HA 0.626 4.977 4.350 0.002 0.000 0.290 182 T C -0.533 174.054 174.700 -0.188 0.000 1.066 182 T CA -0.961 60.964 62.100 -0.293 0.000 1.012 182 T CB 1.513 70.102 68.868 -0.465 0.000 1.184 182 T HN 0.298 nan 8.240 nan 0.000 0.522 183 L N 2.234 123.343 121.223 -0.189 0.000 2.282 183 L HA 0.495 4.837 4.340 0.002 0.000 0.288 183 L C 1.043 177.891 176.870 -0.037 0.000 1.033 183 L CA -1.225 53.503 54.840 -0.187 0.000 0.807 183 L CB 1.231 43.047 42.059 -0.405 0.000 1.209 183 L HN 0.786 nan 8.230 nan 0.000 0.423 184 R N 1.252 121.753 120.500 0.001 0.000 2.566 184 R HA -0.025 4.316 4.340 0.002 0.000 0.273 184 R C 0.703 177.089 176.300 0.143 0.000 0.981 184 R CA 0.467 56.608 56.100 0.068 0.000 1.091 184 R CB 0.164 30.487 30.300 0.038 0.000 0.924 184 R HN 0.741 nan 8.270 nan 0.000 0.411 185 S N 1.409 117.203 115.700 0.156 0.000 2.535 185 S HA 0.026 4.497 4.470 0.002 0.000 0.214 185 S C 0.082 174.840 174.600 0.263 0.000 0.980 185 S CA 0.080 58.379 58.200 0.165 0.000 0.907 185 S CB -0.589 62.629 63.200 0.031 0.000 0.790 185 S HN 0.969 nan 8.310 nan 0.000 0.510 186 H N -3.639 115.514 119.070 0.138 0.000 3.024 186 H HA 0.436 4.993 4.556 0.002 0.000 0.324 186 H C 0.362 175.735 175.328 0.075 0.000 1.347 186 H CA -1.113 55.037 56.048 0.170 0.000 1.182 186 H CB 0.476 30.391 29.762 0.256 0.000 1.889 186 H HN -0.065 nan 8.280 nan 0.000 0.528 187 M N 1.439 121.095 119.600 0.092 0.000 2.195 187 M HA -0.124 4.358 4.480 0.002 0.000 0.260 187 M C 1.689 177.883 176.300 -0.177 0.000 1.066 187 M CA 2.248 57.474 55.300 -0.123 0.000 1.089 187 M CB -0.682 31.862 32.600 -0.094 0.000 1.377 187 M HN 0.824 nan 8.290 nan 0.000 0.411 188 T N -0.031 114.411 114.554 -0.187 0.000 2.653 188 T HA -0.198 4.153 4.350 0.002 0.000 0.268 188 T C 1.638 176.284 174.700 -0.089 0.000 1.035 188 T CA 2.242 64.246 62.100 -0.160 0.000 1.154 188 T CB -0.709 67.783 68.868 -0.627 0.000 0.862 188 T HN 0.509 nan 8.240 nan 0.000 0.441 189 T N 0.867 115.378 114.554 -0.071 0.000 2.721 189 T HA -0.126 4.225 4.350 0.002 0.000 0.268 189 T C 2.092 176.779 174.700 -0.022 0.000 1.038 189 T CA 1.474 63.619 62.100 0.075 0.000 1.145 189 T CB -0.692 68.263 68.868 0.146 0.000 0.858 189 T HN 0.563 nan 8.240 nan 0.000 0.459 190 G N -1.009 107.724 108.800 -0.111 0.000 2.603 190 G HA2 -0.011 3.950 3.960 0.002 0.000 0.214 190 G HA3 -0.011 3.950 3.960 0.002 0.000 0.214 190 G C 1.224 176.025 174.900 -0.165 0.000 1.140 190 G CA -0.232 44.753 45.100 -0.192 0.000 0.800 190 G HN 0.529 nan 8.290 nan 0.000 0.533 191 W N 0.432 121.639 121.300 -0.155 0.000 2.355 191 W HA -0.005 4.656 4.660 0.002 0.000 0.309 191 W C 2.241 178.592 176.519 -0.279 0.000 1.206 191 W CA 0.244 57.473 57.345 -0.194 0.000 1.284 191 W CB -0.343 29.004 29.460 -0.188 0.000 1.145 191 W HN 0.158 nan 8.180 nan 0.000 0.502 192 F N 0.248 120.093 119.950 -0.174 0.000 2.063 192 F HA -0.336 4.193 4.527 0.002 0.000 0.298 192 F C 2.226 177.714 175.800 -0.520 0.000 1.109 192 F CA 1.757 59.414 58.000 -0.571 0.000 1.212 192 F CB -1.096 37.176 39.000 -1.214 0.000 0.973 192 F HN -0.189 nan 8.300 nan 0.000 0.480 193 I N -0.680 119.754 120.570 -0.227 0.000 2.099 193 I HA -0.351 3.820 4.170 0.002 0.000 0.239 193 I C 2.356 178.560 176.117 0.145 0.000 1.066 193 I CA 1.895 63.185 61.300 -0.017 0.000 1.324 193 I CB -1.057 36.899 38.000 -0.074 0.000 1.037 193 I HN 0.140 nan 8.210 nan 0.000 0.401 194 T N 1.439 116.048 114.554 0.091 0.000 2.665 194 T HA -0.175 4.176 4.350 0.002 0.000 0.268 194 T C 1.938 176.760 174.700 0.203 0.000 1.035 194 T CA 1.394 63.578 62.100 0.142 0.000 1.151 194 T CB -0.355 68.579 68.868 0.111 0.000 0.862 194 T HN 0.250 nan 8.240 nan 0.000 0.438 195 L N 1.484 122.805 121.223 0.163 0.000 2.201 195 L HA -0.073 4.268 4.340 0.002 0.000 0.212 195 L C 2.808 179.761 176.870 0.139 0.000 1.105 195 L CA 1.191 56.109 54.840 0.129 0.000 0.775 195 L CB -0.625 41.468 42.059 0.056 0.000 0.913 195 L HN 0.402 nan 8.230 nan 0.000 0.440 196 S N -1.663 114.124 115.700 0.145 0.000 2.442 196 S HA -0.207 4.264 4.470 0.002 0.000 0.236 196 S C 1.501 176.106 174.600 0.010 0.000 1.007 196 S CA 0.972 59.237 58.200 0.109 0.000 0.965 196 S CB -0.507 62.782 63.200 0.147 0.000 0.773 196 S HN 0.522 nan 8.310 nan 0.000 0.504 197 H N 0.813 119.940 119.070 0.095 0.000 2.553 197 H HA 0.419 4.976 4.556 0.002 0.000 0.265 197 H C 1.547 176.915 175.328 0.066 0.000 0.964 197 H CA 1.031 57.123 56.048 0.074 0.000 1.156 197 H CB 0.161 29.958 29.762 0.058 0.000 1.411 197 H HN 0.725 nan 8.280 nan 0.000 0.558 198 I N -5.311 115.362 120.570 0.171 0.000 4.887 198 I HA 0.433 4.604 4.170 0.002 0.000 0.349 198 I C 1.724 177.905 176.117 0.107 0.000 1.266 198 I CA 0.112 61.485 61.300 0.122 0.000 1.376 198 I CB 0.276 38.336 38.000 0.101 0.000 1.556 198 I HN -0.028 nan 8.210 nan 0.000 0.530 199 A N 2.500 125.395 122.820 0.125 0.000 2.084 199 A HA -0.249 4.072 4.320 0.002 0.000 0.221 199 A C 1.713 179.434 177.584 0.229 0.000 1.161 199 A CA 2.451 54.582 52.037 0.158 0.000 0.653 199 A CB -0.694 18.421 19.000 0.192 0.000 0.802 199 A HN 0.773 nan 8.150 nan 0.000 0.457 200 D N -1.981 118.532 120.400 0.188 0.000 2.433 200 D HA 0.076 4.717 4.640 0.002 0.000 0.211 200 D C 0.876 177.254 176.300 0.130 0.000 1.114 200 D CA 0.218 54.344 54.000 0.211 0.000 0.837 200 D CB -0.163 40.721 40.800 0.140 0.000 0.984 200 D HN 0.466 nan 8.370 nan 0.000 0.505 201 K N 0.056 120.512 120.400 0.094 0.000 2.402 201 K HA 0.333 4.654 4.320 0.002 0.000 0.204 201 K C 0.198 176.824 176.600 0.044 0.000 1.056 201 K CA -0.150 56.176 56.287 0.065 0.000 1.069 201 K CB 1.459 33.996 32.500 0.061 0.000 0.888 201 K HN 0.055 nan 8.250 nan 0.000 0.546 202 L N 1.877 123.120 121.223 0.035 0.000 2.354 202 L HA 0.445 4.786 4.340 0.002 0.000 0.269 202 L C -2.507 174.348 176.870 -0.025 0.000 1.005 202 L CA -2.510 52.332 54.840 0.004 0.000 0.819 202 L CB 1.671 43.729 42.059 -0.001 0.000 1.311 202 L HN -0.221 nan 8.230 nan 0.000 0.423 203 P HA 0.109 nan 4.420 nan 0.000 0.267 203 P C -0.810 176.431 177.300 -0.099 0.000 1.209 203 P CA -0.371 62.694 63.100 -0.058 0.000 0.763 203 P CB 0.363 32.035 31.700 -0.046 0.000 0.816 204 L N 6.545 127.686 121.223 -0.137 0.000 2.371 204 L HA 0.381 4.723 4.340 0.002 0.000 0.272 204 L C -1.521 175.257 176.870 -0.153 0.000 1.124 204 L CA -1.433 53.291 54.840 -0.193 0.000 0.816 204 L CB -0.536 41.349 42.059 -0.291 0.000 1.129 204 L HN 0.383 nan 8.230 nan 0.000 0.448 205 P HA 0.350 nan 4.420 nan 0.000 0.281 205 P C -0.897 176.288 177.300 -0.192 0.000 1.249 205 P CA -0.428 62.556 63.100 -0.193 0.000 0.810 205 P CB 1.223 32.809 31.700 -0.189 0.000 1.008 206 I N 2.080 122.534 120.570 -0.193 0.000 2.321 206 I HA 0.268 4.440 4.170 0.002 0.000 0.291 206 I C 0.541 176.518 176.117 -0.233 0.000 0.998 206 I CA -0.509 60.688 61.300 -0.172 0.000 1.227 206 I CB 0.987 38.916 38.000 -0.118 0.000 1.368 206 I HN 0.142 nan 8.210 nan 0.000 0.466 207 K N 8.069 128.291 120.400 -0.296 0.000 2.507 207 K HA 0.643 4.965 4.320 0.002 0.000 0.253 207 K C -1.238 175.292 176.600 -0.118 0.000 0.969 207 K CA -0.414 55.566 56.287 -0.512 0.000 0.908 207 K CB 1.631 33.406 32.500 -1.209 0.000 1.127 207 K HN 0.469 nan 8.250 nan 0.000 0.437 208 L N 3.694 124.993 121.223 0.126 0.000 2.341 208 L HA 0.688 5.029 4.340 0.002 0.000 0.267 208 L C -0.545 176.570 176.870 0.409 0.000 1.009 208 L CA -1.313 53.678 54.840 0.251 0.000 0.819 208 L CB 1.067 43.219 42.059 0.155 0.000 1.323 208 L HN 0.513 nan 8.230 nan 0.000 0.425 209 F N -0.340 119.755 119.950 0.241 0.000 2.643 209 F HA 0.865 5.393 4.527 0.002 0.000 0.314 209 F C -0.686 175.200 175.800 0.142 0.000 1.096 209 F CA -0.860 57.171 58.000 0.052 0.000 0.953 209 F CB 2.121 40.755 39.000 -0.610 0.000 1.345 209 F HN 0.361 nan 8.300 nan 0.000 0.468 210 S N 1.664 117.440 115.700 0.127 0.000 2.563 210 S HA 0.655 5.127 4.470 0.002 0.000 0.279 210 S C -1.652 173.029 174.600 0.136 0.000 1.155 210 S CA -0.568 57.591 58.200 -0.067 0.000 0.928 210 S CB 0.957 63.980 63.200 -0.295 0.000 1.107 210 S HN 0.698 nan 8.310 nan 0.000 0.462 211 I N 4.123 124.809 120.570 0.194 0.000 2.359 211 I HA 0.542 4.714 4.170 0.002 0.000 0.284 211 I C -0.416 175.840 176.117 0.231 0.000 1.018 211 I CA -0.274 61.181 61.300 0.258 0.000 1.173 211 I CB 1.398 39.591 38.000 0.322 0.000 1.326 211 I HN 0.515 nan 8.210 nan 0.000 0.462 212 D N 4.480 124.994 120.400 0.190 0.000 2.677 212 D HA 0.405 5.046 4.640 0.002 0.000 0.298 212 D C -0.653 175.541 176.300 -0.177 0.000 1.250 212 D CA -0.740 53.324 54.000 0.105 0.000 0.888 212 D CB 2.048 42.825 40.800 -0.038 0.000 1.397 212 D HN 0.230 nan 8.370 nan 0.000 0.461 213 R N -0.050 120.176 120.500 -0.458 0.000 2.539 213 R HA 0.589 4.931 4.340 0.002 0.000 0.275 213 R C -0.556 175.416 176.300 -0.547 0.000 1.077 213 R CA -0.222 55.401 56.100 -0.795 0.000 1.097 213 R CB 0.811 30.629 30.300 -0.804 0.000 1.018 213 R HN 0.309 nan 8.270 nan 0.000 0.483 214 C N 1.659 120.455 119.300 -0.841 0.000 3.154 214 C HA 0.660 5.121 4.460 0.002 0.000 0.312 214 C C -1.339 173.220 174.990 -0.718 0.000 1.349 214 C CA -0.789 57.900 59.018 -0.550 0.000 1.518 214 C CB 1.323 28.652 27.740 -0.684 0.000 1.934 214 C HN 0.643 nan 8.230 nan 0.000 0.462 215 F N 0.815 120.677 119.950 -0.146 0.000 2.576 215 F HA 0.798 5.326 4.527 0.002 0.000 0.313 215 F C 0.039 175.980 175.800 0.236 0.000 1.078 215 F CA -0.757 57.263 58.000 0.034 0.000 0.921 215 F CB 1.404 40.370 39.000 -0.056 0.000 1.232 215 F HN 0.448 nan 8.300 nan 0.000 0.459 216 R N 2.181 123.002 120.500 0.535 0.000 2.792 216 R HA 0.283 4.624 4.340 0.002 0.000 0.285 216 R C -1.092 175.459 176.300 0.417 0.000 1.207 216 R CA -0.755 55.594 56.100 0.415 0.000 1.091 216 R CB 1.135 31.639 30.300 0.340 0.000 1.263 216 R HN 0.870 nan 8.270 nan 0.000 0.403 217 R N 2.730 123.349 120.500 0.198 0.000 2.694 217 R HA 0.239 4.580 4.340 0.002 0.000 0.268 217 R C -0.835 175.554 176.300 0.149 0.000 1.061 217 R CA -0.187 55.944 56.100 0.051 0.000 1.133 217 R CB 0.811 30.787 30.300 -0.540 0.000 1.020 217 R HN 0.366 nan 8.270 nan 0.000 0.475 218 E N 2.245 122.611 120.200 0.277 0.000 2.542 218 E HA 0.036 4.388 4.350 0.002 0.000 0.298 218 E C -0.595 176.106 176.600 0.169 0.000 0.980 218 E CA -0.386 56.121 56.400 0.179 0.000 0.792 218 E CB 1.347 31.145 29.700 0.164 0.000 1.463 218 E HN 0.694 nan 8.360 nan 0.000 0.389 219 Q N 0.180 120.044 119.800 0.106 0.000 2.264 219 Q HA -0.248 4.093 4.340 0.002 0.000 0.207 219 Q C 0.580 176.655 176.000 0.125 0.000 0.702 219 Q CA 1.425 57.281 55.803 0.088 0.000 1.411 219 Q CB -1.540 27.240 28.738 0.070 0.000 1.717 219 Q HN 1.058 nan 8.270 nan 0.000 0.683 220 G N 0.527 109.461 108.800 0.223 0.000 2.333 220 G HA2 -0.228 3.733 3.960 0.002 0.000 0.296 220 G HA3 -0.228 3.733 3.960 0.002 0.000 0.296 220 G C -0.184 174.835 174.900 0.200 0.000 1.059 220 G CA 1.190 46.477 45.100 0.313 0.000 1.050 220 G HN 0.429 nan 8.290 nan 0.000 0.508 221 E N -1.423 118.847 120.200 0.118 0.000 2.449 221 E HA 0.531 4.882 4.350 0.002 0.000 0.278 221 E C 0.331 176.848 176.600 -0.138 0.000 0.992 221 E CA -0.754 55.644 56.400 -0.004 0.000 0.807 221 E CB 1.294 31.011 29.700 0.027 0.000 1.350 221 E HN 0.029 nan 8.360 nan 0.000 0.462 222 D N -0.025 120.311 120.400 -0.107 0.000 2.531 222 D HA 0.150 4.791 4.640 0.002 0.000 0.263 222 D C 1.259 177.530 176.300 -0.047 0.000 1.057 222 D CA 0.792 54.721 54.000 -0.118 0.000 0.909 222 D CB 0.326 41.071 40.800 -0.092 0.000 1.236 222 D HN 0.385 nan 8.370 nan 0.000 0.494 223 A N -0.399 122.407 122.820 -0.023 0.000 2.209 223 A HA 0.080 4.402 4.320 0.002 0.000 0.212 223 A C 1.759 179.343 177.584 -0.000 0.000 1.158 223 A CA 1.333 53.364 52.037 -0.010 0.000 0.742 223 A CB -0.232 18.768 19.000 0.001 0.000 0.790 223 A HN 0.253 nan 8.150 nan 0.000 0.472 224 T N -1.999 112.556 114.554 0.003 0.000 2.971 224 T HA 0.346 4.697 4.350 0.002 0.000 0.252 224 T C 0.416 175.130 174.700 0.022 0.000 1.022 224 T CA 0.375 62.486 62.100 0.018 0.000 0.980 224 T CB 0.192 69.078 68.868 0.029 0.000 1.044 224 T HN 0.445 nan 8.240 nan 0.000 0.501 225 R N -0.326 120.181 120.500 0.012 0.000 3.176 225 R HA 0.419 4.760 4.340 0.002 0.000 0.284 225 R C -2.484 173.817 176.300 0.001 0.000 0.985 225 R CA -0.504 55.612 56.100 0.026 0.000 0.853 225 R CB 0.160 30.499 30.300 0.066 0.000 1.309 225 R HN 0.056 nan 8.270 nan 0.000 0.528 226 L N 2.791 124.044 121.223 0.049 0.000 2.331 226 L HA 0.464 4.806 4.340 0.002 0.000 0.275 226 L C 0.688 177.683 176.870 0.207 0.000 1.022 226 L CA -0.632 54.238 54.840 0.050 0.000 0.812 226 L CB 1.569 43.697 42.059 0.115 0.000 1.257 226 L HN 0.750 nan 8.230 nan 0.000 0.435 227 Y N 0.086 120.476 120.300 0.150 0.000 2.373 227 Y HA -0.049 4.502 4.550 0.002 0.000 0.293 227 Y C 0.775 176.732 175.900 0.095 0.000 1.129 227 Y CA 0.096 58.311 58.100 0.192 0.000 1.226 227 Y CB 0.488 39.038 38.460 0.150 0.000 1.000 227 Y HN 0.528 nan 8.280 nan 0.000 0.549 228 T N -0.176 114.440 114.554 0.103 0.000 2.907 228 T HA 0.459 4.811 4.350 0.002 0.000 0.292 228 T C -1.323 173.314 174.700 -0.105 0.000 1.043 228 T CA -0.540 61.366 62.100 -0.323 0.000 1.003 228 T CB 1.899 70.379 68.868 -0.648 0.000 1.084 228 T HN 0.171 nan 8.240 nan 0.000 0.483 229 Y N -0.445 119.631 120.300 -0.374 0.000 2.725 229 Y HA 0.797 5.349 4.550 0.002 0.000 0.333 229 Y C -2.323 173.406 175.900 -0.285 0.000 1.242 229 Y CA -2.051 55.938 58.100 -0.186 0.000 1.059 229 Y CB 0.814 39.251 38.460 -0.039 0.000 1.306 229 Y HN 0.488 nan 8.280 nan 0.000 0.454 230 F N 1.393 121.344 119.950 0.001 0.000 2.469 230 F HA 0.640 5.169 4.527 0.002 0.000 0.332 230 F C 0.188 176.061 175.800 0.123 0.000 1.103 230 F CA -0.651 57.308 58.000 -0.068 0.000 0.979 230 F CB 2.252 41.228 39.000 -0.041 0.000 1.137 230 F HN 0.572 nan 8.300 nan 0.000 0.463 231 S N 2.367 118.200 115.700 0.221 0.000 2.478 231 S HA 0.779 5.250 4.470 0.002 0.000 0.312 231 S C -0.644 174.115 174.600 0.264 0.000 1.094 231 S CA -0.606 57.769 58.200 0.291 0.000 1.081 231 S CB 0.906 64.269 63.200 0.272 0.000 1.007 231 S HN 0.770 nan 8.310 nan 0.000 0.475 232 A N 4.070 127.059 122.820 0.282 0.000 2.478 232 A HA 0.622 4.943 4.320 0.002 0.000 0.327 232 A C 0.286 178.094 177.584 0.374 0.000 1.431 232 A CA -0.449 51.793 52.037 0.342 0.000 1.014 232 A CB -0.017 19.177 19.000 0.323 0.000 1.143 232 A HN 0.711 nan 8.150 nan 0.000 0.532 233 S N 0.800 116.688 115.700 0.313 0.000 2.664 233 S HA 0.806 5.278 4.470 0.002 0.000 0.304 233 S C -0.279 174.472 174.600 0.251 0.000 1.099 233 S CA -0.002 58.406 58.200 0.348 0.000 1.003 233 S CB 1.068 64.555 63.200 0.477 0.000 1.092 233 S HN 1.657 nan 8.310 nan 0.000 0.525 234 C N 1.374 120.770 119.300 0.160 0.000 3.288 234 C HA 0.929 5.391 4.460 0.002 0.000 0.318 234 C C -1.034 173.716 174.990 -0.400 0.000 1.356 234 C CA -0.604 58.338 59.018 -0.127 0.000 1.359 234 C CB 0.421 27.911 27.740 -0.416 0.000 1.688 234 C HN 0.958 nan 8.230 nan 0.000 0.467 235 V N -0.025 119.562 119.914 -0.547 0.000 2.841 235 V HA 0.797 4.918 4.120 0.002 0.000 0.310 235 V C -1.069 174.913 176.094 -0.188 0.000 1.090 235 V CA -0.657 61.295 62.300 -0.580 0.000 0.930 235 V CB 1.580 32.774 31.823 -1.048 0.000 1.014 235 V HN 1.219 nan 8.190 nan 0.000 0.425 236 L N 3.829 124.957 121.223 -0.159 0.000 2.381 236 L HA 0.804 5.145 4.340 0.002 0.000 0.274 236 L C -1.310 175.467 176.870 -0.154 0.000 0.988 236 L CA -0.646 54.126 54.840 -0.115 0.000 0.824 236 L CB 1.982 44.009 42.059 -0.053 0.000 1.263 236 L HN 0.705 nan 8.230 nan 0.000 0.410 237 V N 3.964 123.783 119.914 -0.159 0.000 2.448 237 V HA 0.623 4.744 4.120 0.002 0.000 0.295 237 V C -0.755 175.230 176.094 -0.181 0.000 1.025 237 V CA -0.455 61.764 62.300 -0.134 0.000 0.859 237 V CB 1.681 33.440 31.823 -0.107 0.000 0.988 237 V HN 0.706 nan 8.190 nan 0.000 0.431 238 D N 1.611 121.910 120.400 -0.168 0.000 2.665 238 D HA 0.328 4.969 4.640 0.002 0.000 0.287 238 D C 0.675 176.878 176.300 -0.162 0.000 1.266 238 D CA -0.547 53.326 54.000 -0.212 0.000 0.830 238 D CB 2.116 42.826 40.800 -0.150 0.000 1.356 238 D HN 0.487 nan 8.370 nan 0.000 0.437 239 E N -0.162 119.949 120.200 -0.147 0.000 2.076 239 E HA -0.010 4.341 4.350 0.002 0.000 0.190 239 E C -0.144 176.475 176.600 0.033 0.000 0.979 239 E CA 0.645 57.048 56.400 0.005 0.000 0.807 239 E CB 0.387 30.097 29.700 0.017 0.000 0.761 239 E HN 0.256 nan 8.360 nan 0.000 0.454 240 E N 1.119 121.312 120.200 -0.011 0.000 2.129 240 E HA 0.421 4.773 4.350 0.002 0.000 0.268 240 E C -0.560 176.023 176.600 -0.028 0.000 0.900 240 E CA -0.136 56.260 56.400 -0.008 0.000 0.755 240 E CB 1.821 31.513 29.700 -0.014 0.000 1.117 240 E HN 0.069 nan 8.360 nan 0.000 0.410 241 L N 1.419 122.630 121.223 -0.020 0.000 2.434 241 L HA 0.507 4.848 4.340 0.002 0.000 0.260 241 L C -0.214 176.635 176.870 -0.035 0.000 0.983 241 L CA -0.731 54.084 54.840 -0.041 0.000 0.820 241 L CB 2.215 44.246 42.059 -0.046 0.000 1.361 241 L HN 0.568 nan 8.230 nan 0.000 0.410 242 S N -0.214 115.451 115.700 -0.058 0.000 2.671 242 S HA 0.396 4.867 4.470 0.002 0.000 0.277 242 S C 0.354 174.906 174.600 -0.079 0.000 1.165 242 S CA -0.738 57.433 58.200 -0.048 0.000 0.822 242 S CB 1.693 64.868 63.200 -0.041 0.000 1.150 242 S HN 0.192 nan 8.310 nan 0.000 0.479 243 V N 1.384 121.274 119.914 -0.040 0.000 2.660 243 V HA -0.204 3.917 4.120 0.002 0.000 0.257 243 V C 1.666 177.665 176.094 -0.158 0.000 1.088 243 V CA 2.566 64.863 62.300 -0.005 0.000 1.106 243 V CB -1.351 30.515 31.823 0.071 0.000 0.686 243 V HN 0.901 nan 8.190 nan 0.000 0.481 244 D N -0.332 119.976 120.400 -0.152 0.000 2.219 244 D HA -0.143 4.498 4.640 0.002 0.000 0.205 244 D C 1.804 177.959 176.300 -0.242 0.000 0.970 244 D CA 1.130 55.017 54.000 -0.188 0.000 0.851 244 D CB -0.164 40.566 40.800 -0.116 0.000 0.943 244 D HN 0.506 nan 8.370 nan 0.000 0.488 245 D N 0.069 120.322 120.400 -0.245 0.000 2.224 245 D HA -0.048 4.594 4.640 0.002 0.000 0.205 245 D C 2.230 178.288 176.300 -0.402 0.000 0.965 245 D CA 0.881 54.733 54.000 -0.247 0.000 0.852 245 D CB -0.150 40.538 40.800 -0.186 0.000 0.947 245 D HN 0.306 nan 8.370 nan 0.000 0.494 246 G N 1.423 109.798 108.800 -0.708 0.000 2.394 246 G HA2 -0.213 3.748 3.960 0.002 0.000 0.215 246 G HA3 -0.213 3.748 3.960 0.002 0.000 0.215 246 G C 1.704 175.971 174.900 -1.055 0.000 1.165 246 G CA 0.294 44.561 45.100 -1.389 0.000 0.784 246 G HN 0.202 nan 8.290 nan 0.000 0.535 247 K N 0.652 120.599 120.400 -0.754 0.000 2.025 247 K HA 0.085 4.406 4.320 0.002 0.000 0.207 247 K C 2.931 179.382 176.600 -0.247 0.000 1.049 247 K CA 1.003 56.989 56.287 -0.502 0.000 0.933 247 K CB -0.239 31.852 32.500 -0.682 0.000 0.714 247 K HN 0.232 nan 8.250 nan 0.000 0.438 248 A N 1.104 123.783 122.820 -0.235 0.000 1.940 248 A HA -0.126 4.196 4.320 0.002 0.000 0.219 248 A C 2.372 179.870 177.584 -0.143 0.000 1.176 248 A CA 1.405 53.355 52.037 -0.145 0.000 0.631 248 A CB -0.611 18.321 19.000 -0.113 0.000 0.814 248 A HN 0.082 nan 8.150 nan 0.000 0.446 249 V N -0.432 119.376 119.914 -0.178 0.000 2.379 249 V HA -0.180 3.942 4.120 0.002 0.000 0.245 249 V C 3.051 179.031 176.094 -0.189 0.000 1.044 249 V CA 1.745 63.958 62.300 -0.145 0.000 1.036 249 V CB -1.036 30.704 31.823 -0.139 0.000 0.664 249 V HN 0.613 nan 8.190 nan 0.000 0.453 250 A N -0.319 122.387 122.820 -0.191 0.000 1.908 250 A HA -0.298 4.024 4.320 0.002 0.000 0.218 250 A C 2.294 179.666 177.584 -0.353 0.000 1.181 250 A CA 2.186 54.123 52.037 -0.165 0.000 0.627 250 A CB -0.511 18.521 19.000 0.055 0.000 0.818 250 A HN 0.654 nan 8.150 nan 0.000 0.445 251 E N -0.111 119.822 120.200 -0.445 0.000 2.047 251 E HA -0.094 4.257 4.350 0.002 0.000 0.191 251 E C 2.122 178.558 176.600 -0.273 0.000 0.987 251 E CA 1.009 57.000 56.400 -0.681 0.000 0.799 251 E CB -0.291 29.126 29.700 -0.472 0.000 0.752 251 E HN 0.490 nan 8.360 nan 0.000 0.449 252 A N 1.025 123.748 122.820 -0.161 0.000 1.972 252 A HA -0.142 4.179 4.320 0.002 0.000 0.219 252 A C 2.096 179.629 177.584 -0.083 0.000 1.169 252 A CA 1.228 53.218 52.037 -0.080 0.000 0.635 252 A CB -0.486 18.484 19.000 -0.050 0.000 0.810 252 A HN 0.393 nan 8.150 nan 0.000 0.446 253 L N -1.278 119.859 121.223 -0.144 0.000 2.071 253 L HA 0.047 4.388 4.340 0.002 0.000 0.201 253 L C 2.068 178.971 176.870 0.056 0.000 1.076 253 L CA 1.188 55.935 54.840 -0.154 0.000 0.755 253 L CB -0.348 41.503 42.059 -0.346 0.000 0.915 253 L HN 0.210 nan 8.230 nan 0.000 0.445 254 L N 0.092 121.328 121.223 0.022 0.000 2.131 254 L HA -0.123 4.218 4.340 0.002 0.000 0.210 254 L C 2.705 179.861 176.870 0.477 0.000 1.092 254 L CA 1.454 56.428 54.840 0.224 0.000 0.759 254 L CB -1.306 40.770 42.059 0.029 0.000 0.903 254 L HN 0.316 nan 8.230 nan 0.000 0.435 255 R N -0.515 120.175 120.500 0.318 0.000 2.193 255 R HA -0.149 4.193 4.340 0.002 0.000 0.229 255 R C 1.825 178.231 176.300 0.177 0.000 1.110 255 R CA 0.802 57.084 56.100 0.304 0.000 0.988 255 R CB -0.133 30.285 30.300 0.196 0.000 0.871 255 R HN 0.585 nan 8.270 nan 0.000 0.458 256 Q N -1.083 118.784 119.800 0.112 0.000 2.472 256 Q HA -0.018 4.323 4.340 0.002 0.000 0.208 256 Q C 0.278 176.118 176.000 -0.267 0.000 0.958 256 Q CA 0.601 56.338 55.803 -0.109 0.000 0.932 256 Q CB 0.303 28.898 28.738 -0.239 0.000 1.007 256 Q HN 0.244 nan 8.270 nan 0.000 0.508 257 F N -1.023 119.013 119.950 0.144 0.000 2.708 257 F HA 0.313 4.841 4.527 0.002 0.000 0.300 257 F C 1.206 177.090 175.800 0.140 0.000 1.118 257 F CA 0.155 58.252 58.000 0.161 0.000 1.307 257 F CB 1.202 40.365 39.000 0.272 0.000 0.986 257 F HN 0.063 nan 8.300 nan 0.000 0.522 258 G N -0.220 108.665 108.800 0.141 0.000 2.176 258 G HA2 -0.305 3.656 3.960 0.002 0.000 0.253 258 G HA3 -0.305 3.656 3.960 0.002 0.000 0.253 258 G C 0.242 174.814 174.900 -0.547 0.000 0.979 258 G CA -0.489 44.512 45.100 -0.166 0.000 0.641 258 G HN 0.182 nan 8.290 nan 0.000 0.530 259 F N 0.879 120.756 119.950 -0.121 0.000 2.410 259 F HA 0.530 5.058 4.527 0.002 0.000 0.334 259 F C 1.558 177.255 175.800 -0.172 0.000 1.134 259 F CA 0.454 58.329 58.000 -0.209 0.000 1.227 259 F CB 0.787 39.816 39.000 0.049 0.000 1.194 259 F HN 0.120 nan 8.300 nan 0.000 0.571 260 E N 0.055 120.170 120.200 -0.142 0.000 2.641 260 E HA 0.141 4.492 4.350 0.002 0.000 0.224 260 E C -0.461 175.954 176.600 -0.309 0.000 0.951 260 E CA -0.187 56.137 56.400 -0.127 0.000 1.102 260 E CB 0.694 30.357 29.700 -0.061 0.000 1.091 260 E HN 0.617 nan 8.360 nan 0.000 0.507 261 N N 0.139 118.393 118.700 -0.743 0.000 2.405 261 N HA 0.411 5.153 4.740 0.002 0.000 0.274 261 N C -1.834 173.089 175.510 -0.978 0.000 1.170 261 N CA -0.470 52.215 53.050 -0.608 0.000 0.848 261 N CB 1.482 39.810 38.487 -0.265 0.000 1.629 261 N HN -0.197 nan 8.380 nan 0.000 0.481 262 F N 0.866 120.970 119.950 0.257 0.000 2.576 262 F HA 0.639 5.167 4.527 0.002 0.000 0.313 262 F C -0.031 175.756 175.800 -0.023 0.000 1.078 262 F CA -0.842 57.225 58.000 0.112 0.000 0.921 262 F CB 1.719 40.644 39.000 -0.125 0.000 1.232 262 F HN 0.104 nan 8.300 nan 0.000 0.459 263 R N 1.579 122.020 120.500 -0.099 0.000 2.673 263 R HA 0.611 4.952 4.340 0.002 0.000 0.281 263 R C -1.981 174.100 176.300 -0.365 0.000 0.991 263 R CA -0.999 54.992 56.100 -0.182 0.000 0.896 263 R CB 2.160 32.322 30.300 -0.229 0.000 1.201 263 R HN 0.560 nan 8.270 nan 0.000 0.457 264 F N 1.573 121.639 119.950 0.193 0.000 2.529 264 F HA 0.572 5.100 4.527 0.002 0.000 0.320 264 F C 0.669 176.525 175.800 0.092 0.000 1.118 264 F CA -0.989 57.117 58.000 0.177 0.000 0.915 264 F CB 1.755 40.840 39.000 0.142 0.000 1.161 264 F HN 0.319 nan 8.300 nan 0.000 0.445 265 R N 1.101 121.765 120.500 0.274 0.000 2.854 265 R HA 0.634 4.975 4.340 0.002 0.000 0.271 265 R C -1.159 175.191 176.300 0.084 0.000 0.994 265 R CA -1.197 54.988 56.100 0.141 0.000 0.945 265 R CB 1.520 31.884 30.300 0.106 0.000 1.194 265 R HN 0.265 nan 8.270 nan 0.000 0.476 266 K N 1.452 121.872 120.400 0.035 0.000 2.298 266 K HA 0.071 4.392 4.320 0.002 0.000 0.280 266 K C -0.632 175.974 176.600 0.009 0.000 1.032 266 K CA -0.203 56.078 56.287 -0.009 0.000 0.958 266 K CB 0.744 33.240 32.500 -0.008 0.000 0.978 266 K HN 0.602 nan 8.250 nan 0.000 0.472 267 D N 2.548 122.937 120.400 -0.018 0.000 2.317 267 D HA 0.007 4.649 4.640 0.002 0.000 0.252 267 D C 0.666 176.984 176.300 0.029 0.000 1.174 267 D CA 0.110 54.118 54.000 0.014 0.000 0.866 267 D CB 0.755 41.553 40.800 -0.004 0.000 1.127 267 D HN 0.373 nan 8.370 nan 0.000 0.467 268 E N 2.562 122.790 120.200 0.046 0.000 2.273 268 E HA -0.208 4.144 4.350 0.002 0.000 0.198 268 E C 1.429 178.063 176.600 0.057 0.000 1.002 268 E CA 0.922 57.350 56.400 0.047 0.000 0.828 268 E CB 0.342 30.072 29.700 0.050 0.000 0.747 268 E HN 0.488 nan 8.360 nan 0.000 0.491 269 K N 0.420 120.863 120.400 0.071 0.000 2.026 269 K HA -0.087 4.234 4.320 0.002 0.000 0.208 269 K C 0.489 177.144 176.600 0.091 0.000 1.048 269 K CA 0.702 57.046 56.287 0.096 0.000 0.929 269 K CB -0.099 32.480 32.500 0.132 0.000 0.713 269 K HN -0.003 nan 8.250 nan 0.000 0.439 270 R N 1.204 121.746 120.500 0.070 0.000 3.264 270 R HA -0.108 4.233 4.340 0.002 0.000 0.251 270 R C -0.862 175.483 176.300 0.076 0.000 0.971 270 R CA -0.014 56.119 56.100 0.055 0.000 0.658 270 R CB -2.112 28.216 30.300 0.046 0.000 1.095 270 R HN 0.131 nan 8.270 nan 0.000 0.443 271 S N 1.121 116.876 115.700 0.092 0.000 2.563 271 S HA 0.004 4.475 4.470 0.002 0.000 0.284 271 S C 1.446 176.023 174.600 -0.038 0.000 1.331 271 S CA -0.570 57.683 58.200 0.087 0.000 1.047 271 S CB 0.839 64.087 63.200 0.080 0.000 0.859 271 S HN 0.201 nan 8.310 nan 0.000 0.514 272 K N 1.664 122.087 120.400 0.037 0.000 2.209 272 K HA -0.124 4.197 4.320 0.002 0.000 0.204 272 K C 1.519 178.075 176.600 -0.073 0.000 1.048 272 K CA 1.311 57.605 56.287 0.011 0.000 0.940 272 K CB -0.495 32.070 32.500 0.108 0.000 0.729 272 K HN 0.920 nan 8.250 nan 0.000 0.451 273 Y N -1.859 118.267 120.300 -0.291 0.000 2.529 273 Y HA 0.172 4.723 4.550 0.002 0.000 0.290 273 Y C -0.144 175.747 175.900 -0.015 0.000 1.177 273 Y CA -0.764 57.178 58.100 -0.263 0.000 1.305 273 Y CB -0.414 37.733 38.460 -0.522 0.000 1.047 273 Y HN -0.203 nan 8.280 nan 0.000 0.522 274 Y N 1.119 121.254 120.300 -0.276 0.000 2.429 274 Y HA 0.452 5.003 4.550 0.002 0.000 0.342 274 Y C 0.144 176.022 175.900 -0.038 0.000 1.004 274 Y CA -2.755 55.266 58.100 -0.131 0.000 1.075 274 Y CB 1.146 39.433 38.460 -0.288 0.000 1.214 274 Y HN -0.134 nan 8.280 nan 0.000 0.455 275 I N 5.719 126.422 120.570 0.222 0.000 2.752 275 I HA -0.020 4.151 4.170 0.002 0.000 0.289 275 I C -2.046 174.113 176.117 0.070 0.000 1.197 275 I CA -1.317 60.056 61.300 0.122 0.000 1.432 275 I CB 0.247 38.310 38.000 0.105 0.000 1.359 275 I HN 0.336 nan 8.210 nan 0.000 0.571 276 P HA -0.089 nan 4.420 nan 0.000 0.263 276 P C 0.032 177.339 177.300 0.012 0.000 1.175 276 P CA 0.647 63.766 63.100 0.032 0.000 0.761 276 P CB 0.296 32.016 31.700 0.033 0.000 0.794 277 D N 0.319 120.716 120.400 -0.005 0.000 3.076 277 D HA -0.165 4.476 4.640 0.002 0.000 0.218 277 D C 0.804 177.075 176.300 -0.048 0.000 1.156 277 D CA 2.000 55.987 54.000 -0.021 0.000 0.921 277 D CB -1.362 39.435 40.800 -0.006 0.000 1.113 277 D HN 0.505 nan 8.370 nan 0.000 0.418 278 T N -3.738 110.771 114.554 -0.075 0.000 2.990 278 T HA 0.054 4.405 4.350 0.002 0.000 0.249 278 T C 0.996 175.527 174.700 -0.282 0.000 1.039 278 T CA 0.123 62.156 62.100 -0.113 0.000 1.036 278 T CB 0.088 68.915 68.868 -0.068 0.000 0.994 278 T HN 0.278 nan 8.240 nan 0.000 0.489 279 Q N 2.441 122.033 119.800 -0.346 0.000 2.301 279 Q HA 0.197 4.538 4.340 0.002 0.000 0.262 279 Q C -1.024 174.740 176.000 -0.392 0.000 1.168 279 Q CA 0.237 55.742 55.803 -0.497 0.000 0.908 279 Q CB -0.092 28.473 28.738 -0.289 0.000 1.348 279 Q HN 0.280 nan 8.270 nan 0.000 0.441 280 T N 4.111 118.275 114.554 -0.649 0.000 2.895 280 T HA 0.333 4.684 4.350 0.002 0.000 0.283 280 T C -0.749 173.663 174.700 -0.480 0.000 1.014 280 T CA -0.670 61.066 62.100 -0.606 0.000 1.037 280 T CB 1.318 69.598 68.868 -0.980 0.000 1.006 280 T HN 0.533 nan 8.240 nan 0.000 0.468 281 E N 1.047 121.148 120.200 -0.164 0.000 2.191 281 E HA 0.510 4.861 4.350 0.002 0.000 0.278 281 E C -0.899 175.710 176.600 0.014 0.000 0.972 281 E CA -0.765 55.582 56.400 -0.088 0.000 0.804 281 E CB 2.136 31.843 29.700 0.011 0.000 1.110 281 E HN 0.338 nan 8.360 nan 0.000 0.394 282 V N 4.345 124.215 119.914 -0.075 0.000 2.417 282 V HA 0.491 4.612 4.120 0.002 0.000 0.291 282 V C -1.468 174.501 176.094 -0.207 0.000 1.024 282 V CA -0.425 61.874 62.300 -0.001 0.000 0.861 282 V CB 0.268 32.211 31.823 0.201 0.000 0.985 282 V HN 0.519 nan 8.190 nan 0.000 0.436 283 F N 5.489 125.403 119.950 -0.060 0.000 2.436 283 F HA 0.860 5.388 4.527 0.002 0.000 0.340 283 F C 0.564 176.496 175.800 0.220 0.000 1.113 283 F CA -0.012 58.039 58.000 0.085 0.000 1.022 283 F CB 2.059 41.117 39.000 0.098 0.000 1.128 283 F HN 0.802 nan 8.300 nan 0.000 0.466 284 A N 3.346 126.369 122.820 0.339 0.000 2.413 284 A HA 0.744 5.065 4.320 0.002 0.000 0.307 284 A C -1.961 175.606 177.584 -0.028 0.000 1.087 284 A CA -0.601 51.498 52.037 0.104 0.000 0.750 284 A CB 1.124 20.012 19.000 -0.187 0.000 1.296 284 A HN 0.660 nan 8.150 nan 0.000 0.423 285 F N 1.121 120.646 119.950 -0.709 0.000 2.411 285 F HA 0.612 5.140 4.527 0.002 0.000 0.352 285 F C -0.282 175.271 175.800 -0.411 0.000 1.123 285 F CA -0.026 57.380 58.000 -0.990 0.000 1.044 285 F CB 1.020 38.917 39.000 -1.839 0.000 1.135 285 F HN 0.729 nan 8.300 nan 0.000 0.461 286 H N 7.256 125.653 119.070 -1.121 0.000 2.547 286 H HA 0.369 4.926 4.556 0.002 0.000 0.342 286 H C -2.167 172.507 175.328 -1.090 0.000 1.048 286 H CA -2.002 53.436 56.048 -1.018 0.000 1.204 286 H CB 2.247 31.401 29.762 -1.013 0.000 1.493 286 H HN 0.346 nan 8.280 nan 0.000 0.511 287 P HA -0.211 nan 4.420 nan 0.000 0.214 287 P C 0.873 178.057 177.300 -0.194 0.000 1.163 287 P CA 1.785 64.659 63.100 -0.377 0.000 0.889 287 P CB 0.256 31.821 31.700 -0.224 0.000 0.790 288 K N -0.856 119.535 120.400 -0.014 0.000 2.304 288 K HA -0.165 4.156 4.320 0.002 0.000 0.204 288 K C 1.819 178.335 176.600 -0.140 0.000 1.044 288 K CA 1.051 57.279 56.287 -0.098 0.000 0.932 288 K CB -0.624 31.755 32.500 -0.201 0.000 0.735 288 K HN 0.222 nan 8.250 nan 0.000 0.468 289 L N 0.797 121.908 121.223 -0.188 0.000 2.375 289 L HA 0.022 4.363 4.340 0.002 0.000 0.215 289 L C 0.648 177.471 176.870 -0.079 0.000 1.108 289 L CA -0.272 54.491 54.840 -0.128 0.000 0.830 289 L CB 0.103 42.079 42.059 -0.139 0.000 0.959 289 L HN -0.000 nan 8.230 nan 0.000 0.457 290 V N -1.213 118.627 119.914 -0.124 0.000 2.655 290 V HA 0.497 4.619 4.120 0.002 0.000 0.300 290 V C 1.244 177.341 176.094 0.005 0.000 1.044 290 V CA 0.101 62.390 62.300 -0.019 0.000 1.095 290 V CB 0.306 32.147 31.823 0.029 0.000 0.952 290 V HN 0.518 nan 8.190 nan 0.000 0.485 291 G N 2.533 111.353 108.800 0.034 0.000 2.184 291 G HA2 -0.294 3.668 3.960 0.002 0.000 0.264 291 G HA3 -0.294 3.668 3.960 0.002 0.000 0.264 291 G C 0.551 175.458 174.900 0.012 0.000 0.975 291 G CA 0.537 45.650 45.100 0.023 0.000 0.642 291 G HN 1.633 nan 8.290 nan 0.000 0.536 292 S N -0.259 115.449 115.700 0.012 0.000 2.579 292 S HA 0.496 4.967 4.470 0.002 0.000 0.275 292 S C 1.724 176.329 174.600 0.008 0.000 1.345 292 S CA 0.970 59.175 58.200 0.008 0.000 1.031 292 S CB 1.329 64.542 63.200 0.022 0.000 0.892 292 S HN 1.033 nan 8.310 nan 0.000 0.529 293 S N 2.688 118.387 115.700 -0.003 0.000 2.489 293 S HA 0.009 4.480 4.470 0.002 0.000 0.228 293 S C 1.182 175.766 174.600 -0.027 0.000 0.995 293 S CA 1.049 59.242 58.200 -0.012 0.000 0.934 293 S CB -0.576 62.616 63.200 -0.014 0.000 0.771 293 S HN 0.870 nan 8.310 nan 0.000 0.522 294 T N 0.715 115.256 114.554 -0.022 0.000 2.589 294 T HA 0.039 4.390 4.350 0.002 0.000 0.342 294 T C 0.949 175.542 174.700 -0.178 0.000 1.044 294 T CA 0.343 62.398 62.100 -0.074 0.000 1.020 294 T CB 0.350 69.229 68.868 0.018 0.000 1.070 294 T HN 0.268 nan 8.240 nan 0.000 0.524 295 K N -0.323 119.810 120.400 -0.445 0.000 2.487 295 K HA 0.116 4.438 4.320 0.002 0.000 0.192 295 K C -0.038 176.251 176.600 -0.518 0.000 1.027 295 K CA 0.834 56.819 56.287 -0.503 0.000 1.054 295 K CB -0.333 31.800 32.500 -0.611 0.000 0.824 295 K HN 0.676 nan 8.250 nan 0.000 0.510 296 Y N -0.276 120.066 120.300 0.070 0.000 2.781 296 Y HA 0.263 4.814 4.550 0.002 0.000 0.326 296 Y C 1.263 177.209 175.900 0.076 0.000 1.019 296 Y CA -0.671 57.486 58.100 0.096 0.000 1.372 296 Y CB 0.489 38.999 38.460 0.084 0.000 1.260 296 Y HN -0.048 nan 8.280 nan 0.000 0.546 297 S N 0.491 116.266 115.700 0.126 0.000 2.374 297 S HA -0.236 4.236 4.470 0.002 0.000 0.227 297 S C 1.532 176.220 174.600 0.147 0.000 1.037 297 S CA 2.062 60.323 58.200 0.102 0.000 1.024 297 S CB -0.235 63.005 63.200 0.067 0.000 0.861 297 S HN 0.745 nan 8.310 nan 0.000 0.456 298 D N 0.228 120.763 120.400 0.225 0.000 2.363 298 D HA 0.190 4.831 4.640 0.002 0.000 0.226 298 D C 1.246 177.773 176.300 0.379 0.000 1.020 298 D CA 0.756 54.951 54.000 0.324 0.000 0.892 298 D CB -0.824 40.216 40.800 0.400 0.000 0.900 298 D HN 0.442 nan 8.370 nan 0.000 0.531 299 G N -0.707 108.193 108.800 0.167 0.000 2.159 299 G HA2 -0.265 3.697 3.960 0.002 0.000 0.256 299 G HA3 -0.265 3.697 3.960 0.002 0.000 0.256 299 G C -0.434 174.300 174.900 -0.277 0.000 0.977 299 G CA -0.038 44.924 45.100 -0.231 0.000 0.652 299 G HN 0.277 nan 8.290 nan 0.000 0.531 300 W N -0.343 121.077 121.300 0.199 0.000 2.520 300 W HA 0.827 5.489 4.660 0.002 0.000 0.323 300 W C 0.338 176.961 176.519 0.172 0.000 1.062 300 W CA -0.930 56.554 57.345 0.231 0.000 1.215 300 W CB 1.261 30.878 29.460 0.262 0.000 1.340 300 W HN 0.226 nan 8.180 nan 0.000 0.516 301 I N 1.371 122.140 120.570 0.332 0.000 2.841 301 I HA 0.189 4.360 4.170 0.002 0.000 0.298 301 I C -0.931 175.185 176.117 -0.001 0.000 1.304 301 I CA -0.956 60.350 61.300 0.010 0.000 1.019 301 I CB 1.998 39.713 38.000 -0.475 0.000 1.282 301 I HN 0.401 nan 8.210 nan 0.000 0.432 302 E N 5.344 125.413 120.200 -0.217 0.000 2.166 302 E HA 0.143 4.494 4.350 0.002 0.000 0.279 302 E C -0.193 176.197 176.600 -0.350 0.000 1.095 302 E CA 0.059 56.078 56.400 -0.635 0.000 0.888 302 E CB 1.039 30.262 29.700 -0.796 0.000 1.041 302 E HN 0.585 nan 8.360 nan 0.000 0.414 303 I N 4.098 124.482 120.570 -0.310 0.000 4.187 303 I HA 0.353 4.524 4.170 0.002 0.000 0.326 303 I C -0.205 175.809 176.117 -0.172 0.000 1.302 303 I CA 0.215 61.371 61.300 -0.240 0.000 1.196 303 I CB 0.704 38.494 38.000 -0.349 0.000 1.095 303 I HN 0.546 nan 8.210 nan 0.000 0.411 304 A N -1.030 121.701 122.820 -0.147 0.000 2.536 304 A HA 0.796 5.117 4.320 0.002 0.000 0.293 304 A C -0.806 176.769 177.584 -0.015 0.000 1.119 304 A CA 0.145 52.158 52.037 -0.039 0.000 0.654 304 A CB 0.640 19.644 19.000 0.007 0.000 1.291 304 A HN 0.119 nan 8.150 nan 0.000 0.439 305 T N -1.673 112.926 114.554 0.075 0.000 2.894 305 T HA 0.826 5.177 4.350 0.002 0.000 0.309 305 T C -0.767 174.029 174.700 0.160 0.000 1.208 305 T CA -0.164 61.959 62.100 0.038 0.000 1.016 305 T CB 1.253 70.159 68.868 0.063 0.000 1.192 305 T HN 2.105 nan 8.240 nan 0.000 0.491 306 F N -0.987 118.961 119.950 -0.004 0.000 2.789 306 F HA 0.988 5.516 4.527 0.002 0.000 0.319 306 F C -0.357 175.197 175.800 -0.410 0.000 1.168 306 F CA -0.526 57.425 58.000 -0.082 0.000 0.934 306 F CB 1.174 40.131 39.000 -0.071 0.000 1.375 306 F HN 1.153 nan 8.300 nan 0.000 0.480 307 G N 0.114 108.875 108.800 -0.064 0.000 2.428 307 G HA2 0.530 4.492 3.960 0.002 0.000 0.304 307 G HA3 0.530 4.492 3.960 0.002 0.000 0.304 307 G C -2.450 172.354 174.900 -0.159 0.000 1.303 307 G CA -0.855 43.858 45.100 -0.646 0.000 0.825 307 G HN 0.819 nan 8.290 nan 0.000 0.484 308 I N 0.937 121.486 120.570 -0.034 0.000 2.418 308 I HA 0.292 4.463 4.170 0.002 0.000 0.287 308 I C -0.429 175.917 176.117 0.382 0.000 1.008 308 I CA -0.694 60.672 61.300 0.111 0.000 1.104 308 I CB 1.662 39.696 38.000 0.056 0.000 1.264 308 I HN 0.507 nan 8.210 nan 0.000 0.438 309 Y N 3.870 124.369 120.300 0.331 0.000 2.810 309 Y HA -0.102 4.449 4.550 0.002 0.000 0.332 309 Y C 1.389 177.432 175.900 0.239 0.000 1.243 309 Y CA -0.057 58.212 58.100 0.283 0.000 1.537 309 Y CB 0.593 39.151 38.460 0.162 0.000 1.265 309 Y HN 0.554 nan 8.280 nan 0.000 0.572 310 S N 6.398 122.340 115.700 0.402 0.000 2.516 310 S HA 0.043 4.514 4.470 0.002 0.000 0.282 310 S C -1.162 173.573 174.600 0.226 0.000 1.286 310 S CA -1.495 56.852 58.200 0.245 0.000 1.066 310 S CB 0.702 64.002 63.200 0.166 0.000 0.884 310 S HN 0.484 nan 8.310 nan 0.000 0.491 311 P HA -0.099 nan 4.420 nan 0.000 0.220 311 P C 1.260 178.631 177.300 0.118 0.000 1.144 311 P CA 1.189 64.377 63.100 0.147 0.000 0.800 311 P CB -0.296 31.467 31.700 0.105 0.000 0.772 312 T N -0.013 114.601 114.554 0.099 0.000 2.746 312 T HA -0.080 4.271 4.350 0.002 0.000 0.267 312 T C 2.051 176.781 174.700 0.050 0.000 1.039 312 T CA 1.791 63.928 62.100 0.061 0.000 1.142 312 T CB -0.614 68.283 68.868 0.049 0.000 0.866 312 T HN 0.129 nan 8.240 nan 0.000 0.444 313 A N 1.352 124.215 122.820 0.073 0.000 1.898 313 A HA 0.101 4.422 4.320 0.002 0.000 0.214 313 A C 2.147 179.817 177.584 0.143 0.000 1.183 313 A CA 0.748 52.780 52.037 -0.009 0.000 0.622 313 A CB -0.554 18.392 19.000 -0.090 0.000 0.824 313 A HN 0.311 nan 8.150 nan 0.000 0.444 314 L N -0.214 121.199 121.223 0.316 0.000 2.079 314 L HA -0.185 4.157 4.340 0.002 0.000 0.210 314 L C 2.961 179.987 176.870 0.260 0.000 1.081 314 L CA 2.006 57.075 54.840 0.383 0.000 0.752 314 L CB -1.833 40.401 42.059 0.291 0.000 0.896 314 L HN 0.452 nan 8.230 nan 0.000 0.433 315 A N -0.576 122.331 122.820 0.144 0.000 1.933 315 A HA -0.177 4.144 4.320 0.002 0.000 0.218 315 A C 2.013 179.610 177.584 0.021 0.000 1.175 315 A CA 1.172 53.251 52.037 0.069 0.000 0.628 315 A CB -0.364 18.655 19.000 0.032 0.000 0.814 315 A HN 0.382 nan 8.150 nan 0.000 0.444 316 E N -1.331 118.853 120.200 -0.026 0.000 2.396 316 E HA -0.164 4.187 4.350 0.002 0.000 0.200 316 E C 0.126 176.459 176.600 -0.444 0.000 1.023 316 E CA 1.000 57.252 56.400 -0.247 0.000 0.857 316 E CB -0.228 29.255 29.700 -0.363 0.000 0.775 316 E HN 0.890 nan 8.360 nan 0.000 0.525 317 Y N -0.902 119.410 120.300 0.021 0.000 2.675 317 Y HA 0.147 4.698 4.550 0.002 0.000 0.248 317 Y C 0.080 176.003 175.900 0.038 0.000 1.161 317 Y CA -0.619 57.512 58.100 0.052 0.000 1.203 317 Y CB 0.790 39.332 38.460 0.137 0.000 1.262 317 Y HN -0.166 nan 8.280 nan 0.000 0.544 318 D N 1.025 121.498 120.400 0.122 0.000 2.800 318 D HA -0.196 4.445 4.640 0.002 0.000 0.232 318 D C -0.601 175.750 176.300 0.085 0.000 1.137 318 D CA 0.653 54.694 54.000 0.069 0.000 0.718 318 D CB -1.115 39.702 40.800 0.029 0.000 1.084 318 D HN 0.355 nan 8.370 nan 0.000 0.432 319 I N 0.950 121.605 120.570 0.142 0.000 2.312 319 I HA 0.200 4.371 4.170 0.002 0.000 0.291 319 I C -0.965 175.189 176.117 0.061 0.000 1.031 319 I CA -1.545 59.832 61.300 0.128 0.000 1.293 319 I CB 1.385 39.503 38.000 0.197 0.000 1.403 319 I HN -0.113 nan 8.210 nan 0.000 0.484 320 P HA 0.027 nan 4.420 nan 0.000 0.255 320 P C -0.419 176.704 177.300 -0.295 0.000 1.248 320 P CA 0.616 63.573 63.100 -0.238 0.000 0.807 320 P CB 0.224 31.661 31.700 -0.438 0.000 1.150 321 Y N 1.326 121.660 120.300 0.057 0.000 2.509 321 Y HA 0.474 5.026 4.550 0.002 0.000 0.341 321 Y C -1.916 174.016 175.900 0.054 0.000 1.038 321 Y CA -3.050 55.075 58.100 0.042 0.000 1.089 321 Y CB 1.304 39.777 38.460 0.021 0.000 1.241 321 Y HN -0.183 nan 8.280 nan 0.000 0.468 322 P HA 0.175 nan 4.420 nan 0.000 0.274 322 P C -1.159 176.197 177.300 0.093 0.000 1.231 322 P CA -0.172 63.015 63.100 0.145 0.000 0.790 322 P CB 2.138 33.898 31.700 0.101 0.000 0.951 323 V N 3.944 123.898 119.914 0.068 0.000 2.760 323 V HA 0.511 4.633 4.120 0.002 0.000 0.309 323 V C -0.823 175.170 176.094 -0.170 0.000 1.077 323 V CA -0.980 61.294 62.300 -0.043 0.000 0.910 323 V CB 2.020 33.837 31.823 -0.009 0.000 1.008 323 V HN 0.525 nan 8.190 nan 0.000 0.424 324 M N 6.511 125.985 119.600 -0.211 0.000 2.209 324 M HA 0.491 4.973 4.480 0.002 0.000 0.355 324 M C -1.011 175.086 176.300 -0.338 0.000 1.171 324 M CA 0.006 55.164 55.300 -0.238 0.000 1.069 324 M CB 1.071 33.553 32.600 -0.198 0.000 1.622 324 M HN 0.961 nan 8.290 nan 0.000 0.459 325 N N 6.323 124.824 118.700 -0.330 0.000 2.399 325 N HA 0.337 5.078 4.740 0.002 0.000 0.284 325 N C -2.300 173.231 175.510 0.035 0.000 1.025 325 N CA -0.511 52.371 53.050 -0.280 0.000 0.885 325 N CB 1.718 39.893 38.487 -0.519 0.000 1.339 325 N HN 0.650 nan 8.380 nan 0.000 0.487 326 L N 3.208 124.462 121.223 0.052 0.000 2.362 326 L HA 0.759 5.100 4.340 0.002 0.000 0.275 326 L C -0.599 176.403 176.870 0.220 0.000 0.998 326 L CA -0.266 54.679 54.840 0.175 0.000 0.820 326 L CB 0.922 43.025 42.059 0.074 0.000 1.270 326 L HN 0.708 nan 8.230 nan 0.000 0.415 327 G N 5.517 114.474 108.800 0.262 0.000 2.542 327 G HA2 0.582 4.544 3.960 0.002 0.000 0.311 327 G HA3 0.582 4.544 3.960 0.002 0.000 0.311 327 G C -1.924 173.099 174.900 0.206 0.000 1.298 327 G CA -0.408 44.855 45.100 0.271 0.000 0.973 327 G HN 0.508 nan 8.290 nan 0.000 0.487 328 L N 2.398 123.736 121.223 0.192 0.000 2.381 328 L HA 0.774 5.116 4.340 0.002 0.000 0.274 328 L C 0.347 177.292 176.870 0.126 0.000 0.988 328 L CA -0.590 54.310 54.840 0.101 0.000 0.824 328 L CB 1.183 43.262 42.059 0.033 0.000 1.263 328 L HN 0.643 nan 8.230 nan 0.000 0.410 329 G N 3.944 112.792 108.800 0.079 0.000 2.360 329 G HA2 0.421 4.383 3.960 0.002 0.000 0.279 329 G HA3 0.421 4.383 3.960 0.002 0.000 0.279 329 G C 0.842 175.782 174.900 0.066 0.000 1.189 329 G CA -0.311 44.850 45.100 0.101 0.000 0.941 329 G HN 0.608 nan 8.290 nan 0.000 0.445 330 V N 3.040 123.027 119.914 0.121 0.000 2.295 330 V HA -0.174 3.947 4.120 0.002 0.000 0.246 330 V C 2.699 178.793 176.094 0.000 0.000 1.049 330 V CA 2.177 64.502 62.300 0.042 0.000 1.024 330 V CB -0.562 31.295 31.823 0.057 0.000 0.648 330 V HN 0.671 nan 8.190 nan 0.000 0.447 331 E N 0.220 120.442 120.200 0.037 0.000 2.065 331 E HA -0.276 4.075 4.350 0.002 0.000 0.201 331 E C 2.326 178.915 176.600 -0.019 0.000 1.016 331 E CA 1.951 58.347 56.400 -0.007 0.000 0.818 331 E CB -0.442 29.272 29.700 0.023 0.000 0.749 331 E HN 0.532 nan 8.360 nan 0.000 0.453 332 R N 0.344 120.836 120.500 -0.012 0.000 2.081 332 R HA -0.089 4.252 4.340 0.002 0.000 0.235 332 R C 2.343 178.631 176.300 -0.020 0.000 1.131 332 R CA 1.124 57.214 56.100 -0.018 0.000 0.960 332 R CB -0.383 29.894 30.300 -0.038 0.000 0.856 332 R HN 0.256 nan 8.270 nan 0.000 0.436 333 L N 0.360 121.562 121.223 -0.036 0.000 2.083 333 L HA -0.120 4.221 4.340 0.002 0.000 0.209 333 L C 2.362 179.229 176.870 -0.004 0.000 1.083 333 L CA 1.657 56.471 54.840 -0.042 0.000 0.752 333 L CB -0.561 41.413 42.059 -0.143 0.000 0.899 333 L HN 0.416 nan 8.230 nan 0.000 0.433 334 A N -0.290 122.539 122.820 0.015 0.000 1.902 334 A HA -0.258 4.064 4.320 0.002 0.000 0.217 334 A C 2.195 179.880 177.584 0.167 0.000 1.181 334 A CA 1.746 53.847 52.037 0.107 0.000 0.623 334 A CB -0.434 18.555 19.000 -0.018 0.000 0.818 334 A HN 0.452 nan 8.150 nan 0.000 0.443 335 M N -0.708 118.942 119.600 0.083 0.000 2.108 335 M HA -0.133 4.349 4.480 0.002 0.000 0.261 335 M C 2.093 178.472 176.300 0.132 0.000 1.066 335 M CA 1.572 56.966 55.300 0.157 0.000 1.107 335 M CB -0.523 32.139 32.600 0.103 0.000 1.356 335 M HN 0.423 nan 8.290 nan 0.000 0.406 336 I N 0.138 120.718 120.570 0.017 0.000 2.163 336 I HA -0.303 3.868 4.170 0.002 0.000 0.240 336 I C 2.275 178.275 176.117 -0.195 0.000 1.081 336 I CA 1.289 62.519 61.300 -0.116 0.000 1.353 336 I CB -0.427 37.461 38.000 -0.187 0.000 1.054 336 I HN 0.279 nan 8.210 nan 0.000 0.407 337 L N -0.527 120.597 121.223 -0.164 0.000 2.042 337 L HA -0.226 4.115 4.340 0.002 0.000 0.210 337 L C 1.684 178.273 176.870 -0.469 0.000 1.076 337 L CA 1.677 56.330 54.840 -0.311 0.000 0.749 337 L CB -0.536 41.393 42.059 -0.218 0.000 0.893 337 L HN 0.293 nan 8.230 nan 0.000 0.432 338 Y N -0.441 119.886 120.300 0.046 0.000 2.607 338 Y HA 0.346 4.898 4.550 0.002 0.000 0.266 338 Y C 1.302 177.217 175.900 0.025 0.000 1.178 338 Y CA -0.161 57.998 58.100 0.097 0.000 1.226 338 Y CB 0.116 38.720 38.460 0.239 0.000 1.144 338 Y HN 0.175 nan 8.280 nan 0.000 0.528 339 G N 0.709 109.537 108.800 0.046 0.000 2.374 339 G HA2 -0.313 3.648 3.960 0.002 0.000 0.289 339 G HA3 -0.313 3.648 3.960 0.002 0.000 0.289 339 G C -0.910 173.885 174.900 -0.174 0.000 1.004 339 G CA -0.156 44.901 45.100 -0.071 0.000 1.292 339 G HN 0.369 nan 8.290 nan 0.000 0.502 340 Y N -0.652 119.655 120.300 0.011 0.000 2.536 340 Y HA 0.534 5.086 4.550 0.002 0.000 0.347 340 Y C 0.829 176.740 175.900 0.018 0.000 1.000 340 Y CA -1.140 56.968 58.100 0.013 0.000 1.051 340 Y CB 2.001 40.466 38.460 0.009 0.000 1.259 340 Y HN 0.155 nan 8.280 nan 0.000 0.468 341 D N -0.469 120.035 120.400 0.173 0.000 2.422 341 D HA -0.001 4.640 4.640 0.002 0.000 0.218 341 D C -0.494 175.867 176.300 0.103 0.000 1.047 341 D CA 0.851 54.918 54.000 0.112 0.000 0.885 341 D CB 0.580 41.416 40.800 0.061 0.000 1.035 341 D HN 0.427 nan 8.370 nan 0.000 0.502 342 D N 0.499 120.966 120.400 0.112 0.000 2.425 342 D HA 0.115 4.757 4.640 0.002 0.000 0.240 342 D C 1.529 177.849 176.300 0.033 0.000 1.080 342 D CA -0.515 53.519 54.000 0.057 0.000 0.836 342 D CB 2.084 42.900 40.800 0.026 0.000 1.125 342 D HN -0.290 nan 8.370 nan 0.000 0.525 343 V N 5.203 125.122 119.914 0.010 0.000 2.250 343 V HA -0.328 3.793 4.120 0.002 0.000 0.250 343 V C 2.410 178.483 176.094 -0.035 0.000 1.060 343 V CA 1.939 64.228 62.300 -0.019 0.000 1.030 343 V CB -0.682 31.142 31.823 0.003 0.000 0.643 343 V HN 0.560 nan 8.190 nan 0.000 0.445 344 R N 0.239 120.715 120.500 -0.040 0.000 2.103 344 R HA -0.170 4.171 4.340 0.002 0.000 0.242 344 R C 2.424 178.692 176.300 -0.052 0.000 1.142 344 R CA 1.757 57.817 56.100 -0.066 0.000 0.960 344 R CB -0.411 29.656 30.300 -0.389 0.000 0.858 344 R HN 0.543 nan 8.270 nan 0.000 0.439 345 K N -0.217 120.140 120.400 -0.072 0.000 2.155 345 K HA -0.050 4.271 4.320 0.002 0.000 0.203 345 K C 2.093 178.714 176.600 0.036 0.000 1.052 345 K CA 0.827 57.154 56.287 0.066 0.000 0.948 345 K CB -0.070 32.504 32.500 0.123 0.000 0.728 345 K HN 0.147 nan 8.250 nan 0.000 0.448 346 M N 0.991 120.501 119.600 -0.150 0.000 2.099 346 M HA -0.119 4.363 4.480 0.002 0.000 0.262 346 M C 2.211 178.235 176.300 -0.461 0.000 1.067 346 M CA 1.699 56.598 55.300 -0.668 0.000 1.124 346 M CB -0.152 32.029 32.600 -0.699 0.000 1.353 346 M HN 0.101 nan 8.290 nan 0.000 0.410 347 V N -1.392 118.364 119.914 -0.262 0.000 3.174 347 V HA -0.075 4.046 4.120 0.002 0.000 0.254 347 V C -0.023 175.844 176.094 -0.379 0.000 1.120 347 V CA 0.656 62.782 62.300 -0.290 0.000 1.114 347 V CB -0.369 31.137 31.823 -0.528 0.000 0.756 347 V HN 0.426 nan 8.190 nan 0.000 0.467 348 Y N 1.613 122.001 120.300 0.146 0.000 2.557 348 Y HA 0.493 5.044 4.550 0.002 0.000 0.352 348 Y C -1.497 174.547 175.900 0.241 0.000 0.918 348 Y CA -2.523 55.698 58.100 0.202 0.000 1.232 348 Y CB 0.311 38.928 38.460 0.261 0.000 1.235 348 Y HN 0.236 nan 8.280 nan 0.000 0.596 349 P HA -0.236 nan 4.420 nan 0.000 0.216 349 P C 0.867 178.289 177.300 0.205 0.000 1.153 349 P CA 1.690 64.926 63.100 0.228 0.000 0.858 349 P CB 0.635 32.428 31.700 0.154 0.000 0.789 350 Q N -0.047 119.848 119.800 0.158 0.000 2.061 350 Q HA -0.095 4.247 4.340 0.002 0.000 0.204 350 Q C 2.452 178.481 176.000 0.048 0.000 0.984 350 Q CA 1.423 57.278 55.803 0.087 0.000 0.846 350 Q CB -1.145 27.631 28.738 0.063 0.000 0.902 350 Q HN 0.291 nan 8.270 nan 0.000 0.421 351 I N -0.184 120.409 120.570 0.039 0.000 2.394 351 I HA -0.216 3.955 4.170 0.002 0.000 0.251 351 I C 1.210 177.191 176.117 -0.226 0.000 1.136 351 I CA 0.909 62.134 61.300 -0.125 0.000 1.425 351 I CB -0.097 37.768 38.000 -0.224 0.000 1.079 351 I HN 0.322 nan 8.210 nan 0.000 0.425 352 H N 0.477 119.630 119.070 0.137 0.000 2.537 352 H HA 0.228 4.785 4.556 0.002 0.000 0.295 352 H C 1.497 176.946 175.328 0.202 0.000 1.054 352 H CA 0.712 56.850 56.048 0.150 0.000 1.156 352 H CB 0.157 30.005 29.762 0.143 0.000 1.468 352 H HN 0.414 nan 8.280 nan 0.000 0.551 353 G N 1.745 110.717 108.800 0.287 0.000 2.166 353 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 353 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 353 G C 0.338 175.482 174.900 0.407 0.000 0.986 353 G CA 0.020 45.395 45.100 0.458 0.000 0.683 353 G HN 0.337 nan 8.290 nan 0.000 0.527 354 E N 0.555 120.929 120.200 0.291 0.000 2.232 354 E HA 0.314 4.665 4.350 0.002 0.000 0.296 354 E C 1.233 177.965 176.600 0.219 0.000 1.372 354 E CA -0.047 56.500 56.400 0.246 0.000 1.527 354 E CB -0.310 29.522 29.700 0.220 0.000 1.424 354 E HN 0.844 nan 8.360 nan 0.000 0.485 355 I N -1.818 118.908 120.570 0.260 0.000 2.607 355 I HA 0.698 4.869 4.170 0.002 0.000 0.305 355 I C -0.305 175.997 176.117 0.308 0.000 0.995 355 I CA -1.108 60.324 61.300 0.220 0.000 1.148 355 I CB 1.750 39.855 38.000 0.174 0.000 1.323 355 I HN -0.198 nan 8.210 nan 0.000 0.461 356 K N 4.764 125.289 120.400 0.209 0.000 2.557 356 K HA 0.670 4.991 4.320 0.002 0.000 0.261 356 K C -2.212 174.372 176.600 -0.026 0.000 0.932 356 K CA -0.464 55.954 56.287 0.217 0.000 0.829 356 K CB 1.957 34.550 32.500 0.155 0.000 1.358 356 K HN 0.821 nan 8.250 nan 0.000 0.430 357 L N 2.500 123.649 121.223 -0.123 0.000 2.354 357 L HA 0.602 4.943 4.340 0.002 0.000 0.269 357 L C -0.033 176.797 176.870 -0.066 0.000 1.005 357 L CA -1.159 53.532 54.840 -0.250 0.000 0.819 357 L CB 2.135 43.846 42.059 -0.581 0.000 1.311 357 L HN 0.908 nan 8.230 nan 0.000 0.423 358 S N -0.963 114.702 115.700 -0.059 0.000 2.669 358 S HA 0.203 4.674 4.470 0.002 0.000 0.270 358 S C 0.388 174.975 174.600 -0.023 0.000 1.225 358 S CA -0.688 57.501 58.200 -0.019 0.000 0.991 358 S CB 1.467 64.663 63.200 -0.006 0.000 0.987 358 S HN 0.597 nan 8.310 nan 0.000 0.552 359 D N 0.321 120.713 120.400 -0.013 0.000 2.123 359 D HA -0.105 4.536 4.640 0.002 0.000 0.196 359 D C 1.774 178.063 176.300 -0.019 0.000 0.992 359 D CA 0.959 54.952 54.000 -0.011 0.000 0.833 359 D CB -0.483 40.311 40.800 -0.009 0.000 0.954 359 D HN 0.425 nan 8.370 nan 0.000 0.455 360 L N 1.360 122.575 121.223 -0.013 0.000 2.042 360 L HA -0.174 4.167 4.340 0.002 0.000 0.210 360 L C 1.444 178.277 176.870 -0.062 0.000 1.076 360 L CA 1.882 56.707 54.840 -0.025 0.000 0.749 360 L CB -0.682 41.385 42.059 0.013 0.000 0.893 360 L HN -0.102 nan 8.230 nan 0.000 0.432 361 D N -0.347 120.015 120.400 -0.064 0.000 2.123 361 D HA -0.209 4.432 4.640 0.002 0.000 0.196 361 D C 2.337 178.570 176.300 -0.111 0.000 0.992 361 D CA 1.973 55.913 54.000 -0.099 0.000 0.833 361 D CB -0.063 40.660 40.800 -0.128 0.000 0.954 361 D HN 0.455 nan 8.370 nan 0.000 0.455 362 I N 1.348 121.865 120.570 -0.088 0.000 2.179 362 I HA -0.254 3.918 4.170 0.002 0.000 0.242 362 I C 2.611 178.682 176.117 -0.077 0.000 1.088 362 I CA 0.974 62.233 61.300 -0.069 0.000 1.357 362 I CB -0.246 37.744 38.000 -0.016 0.000 1.051 362 I HN -0.090 nan 8.210 nan 0.000 0.409 363 A N 1.046 123.823 122.820 -0.073 0.000 1.892 363 A HA -0.313 4.008 4.320 0.002 0.000 0.218 363 A C 2.366 179.873 177.584 -0.127 0.000 1.188 363 A CA 2.360 54.345 52.037 -0.087 0.000 0.631 363 A CB -0.784 18.168 19.000 -0.081 0.000 0.822 363 A HN 0.420 nan 8.150 nan 0.000 0.447 364 R N -0.226 120.185 120.500 -0.149 0.000 2.127 364 R HA -0.146 4.195 4.340 0.002 0.000 0.238 364 R C 1.400 177.604 176.300 -0.161 0.000 1.134 364 R CA 1.759 57.755 56.100 -0.174 0.000 0.975 364 R CB -0.206 29.994 30.300 -0.167 0.000 0.865 364 R HN 0.458 nan 8.270 nan 0.000 0.447 365 E N 0.268 120.380 120.200 -0.146 0.000 2.482 365 E HA -0.003 4.348 4.350 0.002 0.000 0.196 365 E C 0.076 176.552 176.600 -0.206 0.000 1.047 365 E CA 0.371 56.678 56.400 -0.156 0.000 0.869 365 E CB 0.153 29.783 29.700 -0.117 0.000 0.836 365 E HN 0.464 nan 8.360 nan 0.000 0.520 366 I N 2.415 122.872 120.570 -0.188 0.000 2.308 366 I HA 0.057 4.228 4.170 0.002 0.000 0.293 366 I C 0.245 176.209 176.117 -0.255 0.000 1.078 366 I CA -0.183 60.991 61.300 -0.211 0.000 1.292 366 I CB 0.368 38.294 38.000 -0.123 0.000 1.423 366 I HN -0.353 nan 8.210 nan 0.000 0.493 367 K N 4.328 124.468 120.400 -0.433 0.000 2.211 367 K HA 0.584 4.905 4.320 0.002 0.000 0.237 367 K C -0.817 175.658 176.600 -0.208 0.000 1.002 367 K CA -0.646 55.411 56.287 -0.384 0.000 0.885 367 K CB 1.744 33.904 32.500 -0.568 0.000 1.136 367 K HN 0.164 nan 8.250 nan 0.000 0.448 368 V N 2.843 122.713 119.914 -0.074 0.000 2.406 368 V HA 0.110 4.231 4.120 0.002 0.000 0.272 368 V C 1.118 177.313 176.094 0.168 0.000 1.043 368 V CA -0.295 62.015 62.300 0.017 0.000 0.915 368 V CB 1.187 32.939 31.823 -0.119 0.000 0.988 368 V HN 0.662 nan 8.190 nan 0.000 0.466 369 K N 4.381 124.928 120.400 0.245 0.000 1.967 369 K HA -0.021 4.300 4.320 0.002 0.000 0.212 369 K C 0.764 177.413 176.600 0.081 0.000 1.044 369 K CA 1.511 57.907 56.287 0.182 0.000 0.942 369 K CB 0.106 32.650 32.500 0.074 0.000 0.726 369 K HN 0.611 nan 8.250 nan 0.000 0.440 370 E N 0.843 121.106 120.200 0.105 0.000 2.167 370 E HA 0.232 4.583 4.350 0.002 0.000 0.284 370 E C -1.100 175.554 176.600 0.090 0.000 1.016 370 E CA -0.380 56.092 56.400 0.121 0.000 0.817 370 E CB 1.717 31.582 29.700 0.273 0.000 1.080 370 E HN 0.030 nan 8.360 nan 0.000 0.397 371 V N 5.095 125.030 119.914 0.035 0.000 2.686 371 V HA 0.247 4.368 4.120 0.002 0.000 0.306 371 V C -2.362 173.738 176.094 0.010 0.000 1.065 371 V CA -2.203 60.099 62.300 0.003 0.000 0.894 371 V CB 2.175 33.952 31.823 -0.076 0.000 1.004 371 V HN 0.492 nan 8.190 nan 0.000 0.424 372 P HA 0.051 nan 4.420 nan 0.000 0.262 372 P C 0.035 177.332 177.300 -0.006 0.000 1.182 372 P CA 0.291 63.395 63.100 0.008 0.000 0.761 372 P CB 0.533 32.248 31.700 0.024 0.000 0.795 373 Q N 1.065 120.856 119.800 -0.016 0.000 2.360 373 Q HA 0.096 4.437 4.340 0.002 0.000 0.202 373 Q C -0.045 175.946 176.000 -0.014 0.000 0.915 373 Q CA 0.799 56.593 55.803 -0.015 0.000 0.943 373 Q CB 0.087 28.815 28.738 -0.016 0.000 1.064 373 Q HN 0.406 nan 8.270 nan 0.000 0.511 374 T N -1.101 113.442 114.554 -0.019 0.000 2.885 374 T HA 0.550 4.902 4.350 0.002 0.000 0.285 374 T C 0.754 175.442 174.700 -0.020 0.000 1.019 374 T CA -0.067 62.021 62.100 -0.019 0.000 1.010 374 T CB 1.740 70.591 68.868 -0.028 0.000 1.022 374 T HN 0.074 nan 8.240 nan 0.000 0.466 375 A N 1.717 124.531 122.820 -0.011 0.000 2.015 375 A HA -0.007 4.315 4.320 0.002 0.000 0.219 375 A C 2.107 179.677 177.584 -0.024 0.000 1.163 375 A CA 1.261 53.294 52.037 -0.006 0.000 0.646 375 A CB -0.741 18.263 19.000 0.007 0.000 0.806 375 A HN 0.636 nan 8.150 nan 0.000 0.448 376 V N -0.382 119.508 119.914 -0.040 0.000 2.488 376 V HA -0.068 4.054 4.120 0.002 0.000 0.246 376 V C 2.783 178.749 176.094 -0.213 0.000 1.046 376 V CA 1.486 63.729 62.300 -0.094 0.000 1.053 376 V CB -1.444 30.353 31.823 -0.044 0.000 0.679 376 V HN 0.553 nan 8.190 nan 0.000 0.458 377 G N 0.345 109.057 108.800 -0.147 0.000 2.440 377 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 377 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 377 G C 1.585 176.407 174.900 -0.129 0.000 1.154 377 G CA 0.970 45.976 45.100 -0.156 0.000 0.767 377 G HN 0.445 nan 8.290 nan 0.000 0.552 378 L N -0.160 121.027 121.223 -0.060 0.000 2.046 378 L HA -0.079 4.262 4.340 0.002 0.000 0.208 378 L C 3.004 179.838 176.870 -0.059 0.000 1.077 378 L CA 1.379 56.220 54.840 0.002 0.000 0.747 378 L CB -0.378 41.705 42.059 0.040 0.000 0.896 378 L HN 0.219 nan 8.230 nan 0.000 0.432 379 K N 0.279 120.613 120.400 -0.111 0.000 2.057 379 K HA -0.159 4.162 4.320 0.002 0.000 0.207 379 K C 2.054 178.507 176.600 -0.244 0.000 1.049 379 K CA 1.320 57.531 56.287 -0.126 0.000 0.931 379 K CB -0.194 32.248 32.500 -0.096 0.000 0.714 379 K HN 0.259 nan 8.250 nan 0.000 0.440 380 I N 1.013 121.303 120.570 -0.466 0.000 2.208 380 I HA -0.313 3.858 4.170 0.002 0.000 0.245 380 I C 2.552 178.532 176.117 -0.227 0.000 1.097 380 I CA 1.262 62.249 61.300 -0.521 0.000 1.363 380 I CB -0.499 37.170 38.000 -0.553 0.000 1.051 380 I HN 0.175 nan 8.210 nan 0.000 0.413 381 A N 0.128 122.838 122.820 -0.183 0.000 1.877 381 A HA -0.290 4.031 4.320 0.002 0.000 0.216 381 A C 2.317 179.799 177.584 -0.170 0.000 1.186 381 A CA 1.868 53.796 52.037 -0.181 0.000 0.620 381 A CB -0.789 18.079 19.000 -0.221 0.000 0.822 381 A HN 0.495 nan 8.150 nan 0.000 0.443 382 Q N 0.389 120.112 119.800 -0.129 0.000 2.112 382 Q HA -0.215 4.126 4.340 0.002 0.000 0.206 382 Q C 2.240 178.219 176.000 -0.036 0.000 0.987 382 Q CA 2.611 58.368 55.803 -0.077 0.000 0.858 382 Q CB -0.220 28.502 28.738 -0.028 0.000 0.905 382 Q HN 0.801 nan 8.270 nan 0.000 0.420 383 S N -0.174 115.518 115.700 -0.015 0.000 2.402 383 S HA -0.130 4.341 4.470 0.002 0.000 0.229 383 S C 1.902 176.527 174.600 0.041 0.000 1.021 383 S CA 1.069 59.293 58.200 0.040 0.000 0.974 383 S CB -0.527 62.740 63.200 0.113 0.000 0.800 383 S HN 0.431 nan 8.310 nan 0.000 0.484 384 I N 1.482 122.065 120.570 0.021 0.000 2.142 384 I HA -0.144 4.027 4.170 0.002 0.000 0.240 384 I C 2.474 178.629 176.117 0.064 0.000 1.078 384 I CA 1.159 62.495 61.300 0.059 0.000 1.343 384 I CB -0.576 37.461 38.000 0.061 0.000 1.046 384 I HN 0.203 nan 8.210 nan 0.000 0.405 385 V N 0.778 120.709 119.914 0.028 0.000 2.343 385 V HA -0.289 3.833 4.120 0.002 0.000 0.247 385 V C 2.507 178.623 176.094 0.036 0.000 1.051 385 V CA 2.170 64.496 62.300 0.043 0.000 1.036 385 V CB -0.676 31.140 31.823 -0.011 0.000 0.654 385 V HN 0.442 nan 8.190 nan 0.000 0.451 386 E N 1.252 121.460 120.200 0.013 0.000 2.023 386 E HA -0.258 4.093 4.350 0.002 0.000 0.196 386 E C 2.346 178.925 176.600 -0.037 0.000 1.003 386 E CA 2.587 58.985 56.400 -0.004 0.000 0.809 386 E CB -0.660 29.044 29.700 0.007 0.000 0.755 386 E HN 0.696 nan 8.360 nan 0.000 0.449 387 T N -1.888 112.659 114.554 -0.012 0.000 2.915 387 T HA 0.025 4.377 4.350 0.002 0.000 0.269 387 T C 1.930 176.564 174.700 -0.109 0.000 1.071 387 T CA 1.407 63.478 62.100 -0.050 0.000 1.132 387 T CB -0.486 68.433 68.868 0.086 0.000 0.878 387 T HN 0.236 nan 8.240 nan 0.000 0.479 388 A N 1.574 124.378 122.820 -0.026 0.000 1.969 388 A HA -0.013 4.308 4.320 0.002 0.000 0.218 388 A C 2.276 179.823 177.584 -0.062 0.000 1.169 388 A CA 1.430 53.446 52.037 -0.035 0.000 0.635 388 A CB -0.532 18.512 19.000 0.074 0.000 0.810 388 A HN 0.699 nan 8.150 nan 0.000 0.445 389 E N -0.312 119.887 120.200 -0.002 0.000 2.158 389 E HA -0.101 4.250 4.350 0.002 0.000 0.191 389 E C 1.922 178.451 176.600 -0.118 0.000 0.982 389 E CA 0.900 57.321 56.400 0.035 0.000 0.823 389 E CB -0.047 29.676 29.700 0.038 0.000 0.766 389 E HN 0.586 nan 8.360 nan 0.000 0.468 390 K N 0.163 120.390 120.400 -0.289 0.000 2.031 390 K HA -0.029 4.292 4.320 0.002 0.000 0.205 390 K C 0.829 177.032 176.600 -0.661 0.000 1.049 390 K CA 0.840 56.809 56.287 -0.530 0.000 0.939 390 K CB 0.117 32.126 32.500 -0.819 0.000 0.717 390 K HN 0.195 nan 8.250 nan 0.000 0.438 391 H N -0.748 118.121 119.070 -0.334 0.000 2.474 391 H HA 0.320 4.878 4.556 0.002 0.000 0.250 391 H C 0.334 175.476 175.328 -0.310 0.000 1.307 391 H CA -0.192 55.598 56.048 -0.430 0.000 1.058 391 H CB 0.637 29.730 29.762 -1.116 0.000 1.693 391 H HN 0.157 nan 8.280 nan 0.000 0.552 392 A N 0.234 122.936 122.820 -0.197 0.000 2.208 392 A HA 0.019 4.341 4.320 0.002 0.000 0.209 392 A C 1.751 179.238 177.584 -0.162 0.000 1.161 392 A CA 0.613 52.478 52.037 -0.285 0.000 0.782 392 A CB 0.264 18.959 19.000 -0.508 0.000 0.816 392 A HN 0.248 nan 8.150 nan 0.000 0.477 393 S N 0.044 115.704 115.700 -0.066 0.000 2.523 393 S HA 0.091 4.563 4.470 0.002 0.000 0.217 393 S C 0.182 174.798 174.600 0.027 0.000 0.996 393 S CA -0.415 57.775 58.200 -0.017 0.000 0.921 393 S CB 0.089 63.288 63.200 -0.001 0.000 0.829 393 S HN 0.505 nan 8.310 nan 0.000 0.495 394 E N 3.207 123.449 120.200 0.070 0.000 2.652 394 E HA 0.039 4.391 4.350 0.002 0.000 0.255 394 E C -2.565 174.087 176.600 0.087 0.000 0.952 394 E CA -1.097 55.383 56.400 0.133 0.000 0.947 394 E CB -0.062 29.821 29.700 0.303 0.000 0.912 394 E HN 0.192 nan 8.360 nan 0.000 0.489 395 P HA 0.021 nan 4.420 nan 0.000 0.271 395 P C -0.634 176.679 177.300 0.022 0.000 1.218 395 P CA 0.088 63.205 63.100 0.028 0.000 0.780 395 P CB 0.709 32.419 31.700 0.017 0.000 0.901 396 S N 3.923 119.626 115.700 0.005 0.000 2.565 396 S HA 0.353 4.825 4.470 0.002 0.000 0.276 396 S C -2.023 172.566 174.600 -0.017 0.000 1.326 396 S CA -0.718 57.479 58.200 -0.005 0.000 1.045 396 S CB -0.266 62.923 63.200 -0.018 0.000 0.918 396 S HN 0.364 nan 8.310 nan 0.000 0.505 397 P HA 0.623 nan 4.420 nan 0.000 0.278 397 P C -0.862 176.413 177.300 -0.041 0.000 1.266 397 P CA -0.548 62.535 63.100 -0.028 0.000 0.807 397 P CB 0.490 32.167 31.700 -0.038 0.000 1.094 398 C N -3.006 116.264 119.300 -0.050 0.000 3.231 398 C HA 0.860 5.322 4.460 0.002 0.000 0.343 398 C C -1.094 173.806 174.990 -0.150 0.000 1.349 398 C CA -0.698 58.244 59.018 -0.126 0.000 1.209 398 C CB 0.982 28.702 27.740 -0.034 0.000 1.475 398 C HN 0.619 nan 8.230 nan 0.000 0.460 399 S N -0.232 115.221 115.700 -0.411 0.000 2.543 399 S HA 0.866 5.338 4.470 0.002 0.000 0.274 399 S C -1.970 172.279 174.600 -0.585 0.000 1.149 399 S CA -0.362 57.675 58.200 -0.272 0.000 0.866 399 S CB 1.112 64.182 63.200 -0.216 0.000 1.111 399 S HN 0.956 nan 8.310 nan 0.000 0.457 400 F N 2.289 122.305 119.950 0.111 0.000 2.581 400 F HA 0.502 5.030 4.527 0.002 0.000 0.311 400 F C -0.563 175.429 175.800 0.321 0.000 1.113 400 F CA -0.863 57.221 58.000 0.140 0.000 0.935 400 F CB 1.675 40.718 39.000 0.072 0.000 1.232 400 F HN 0.498 nan 8.300 nan 0.000 0.445 401 L N 3.268 124.773 121.223 0.470 0.000 2.369 401 L HA 0.533 4.874 4.340 0.002 0.000 0.279 401 L C 0.608 177.559 176.870 0.136 0.000 1.108 401 L CA 0.490 55.472 54.840 0.237 0.000 0.852 401 L CB 0.598 42.771 42.059 0.190 0.000 1.169 401 L HN 0.817 nan 8.230 nan 0.000 0.452 402 A N 5.463 128.311 122.820 0.048 0.000 1.924 402 A HA 0.204 4.525 4.320 0.002 0.000 0.211 402 A C 0.374 178.041 177.584 0.138 0.000 1.198 402 A CA 0.509 52.613 52.037 0.112 0.000 0.657 402 A CB -0.102 18.969 19.000 0.119 0.000 0.852 402 A HN 0.666 nan 8.150 nan 0.000 0.454 403 F N -0.805 119.074 119.950 -0.118 0.000 2.596 403 F HA 0.625 5.152 4.527 0.001 0.000 0.311 403 F C -1.398 174.323 175.800 -0.132 0.000 1.116 403 F CA -0.871 57.073 58.000 -0.094 0.000 0.957 403 F CB 1.745 40.704 39.000 -0.068 0.000 1.250 403 F HN 0.002 nan 8.300 nan 0.000 0.444 404 E N 3.656 123.237 120.200 -1.032 0.000 2.241 404 E HA 0.737 5.088 4.350 0.002 0.000 0.263 404 E C -0.688 175.229 176.600 -1.138 0.000 0.882 404 E CA -0.378 55.547 56.400 -0.791 0.000 0.769 404 E CB 1.662 31.133 29.700 -0.382 0.000 1.185 404 E HN 1.100 nan 8.360 nan 0.000 0.415 405 G N 2.680 111.016 108.800 -0.772 0.000 2.342 405 G HA2 0.223 4.185 3.960 0.002 0.000 0.297 405 G HA3 0.223 4.185 3.960 0.002 0.000 0.297 405 G C -1.455 173.459 174.900 0.022 0.000 1.313 405 G CA -0.865 44.011 45.100 -0.373 0.000 0.830 405 G HN 0.484 nan 8.290 nan 0.000 0.506 406 E N -0.471 119.783 120.200 0.091 0.000 2.231 406 E HA 0.651 5.002 4.350 0.002 0.000 0.277 406 E C -0.666 176.013 176.600 0.132 0.000 0.999 406 E CA -0.696 55.761 56.400 0.096 0.000 0.827 406 E CB 1.262 30.992 29.700 0.052 0.000 1.101 406 E HN 0.536 nan 8.360 nan 0.000 0.393 407 M N 5.692 125.349 119.600 0.095 0.000 2.182 407 M HA 0.213 4.694 4.480 0.002 0.000 0.266 407 M C -1.327 174.997 176.300 0.039 0.000 0.989 407 M CA -0.217 55.123 55.300 0.066 0.000 1.003 407 M CB 0.817 33.455 32.600 0.063 0.000 1.812 407 M HN 0.805 nan 8.290 nan 0.000 0.472 408 M N 2.828 122.445 119.600 0.028 0.000 2.921 408 M HA -0.147 4.335 4.480 0.002 0.000 0.206 408 M C 0.619 176.931 176.300 0.020 0.000 0.574 408 M CA 1.554 56.866 55.300 0.019 0.000 0.746 408 M CB -2.363 30.245 32.600 0.013 0.000 2.693 408 M HN 1.192 nan 8.290 nan 0.000 0.439 409 G N 0.361 109.176 108.800 0.025 0.000 2.198 409 G HA2 -0.269 3.693 3.960 0.002 0.000 0.257 409 G HA3 -0.269 3.693 3.960 0.002 0.000 0.257 409 G C -0.065 174.848 174.900 0.022 0.000 1.042 409 G CA 0.322 45.435 45.100 0.022 0.000 0.791 409 G HN 0.621 nan 8.290 nan 0.000 0.502 410 R N 0.251 120.768 120.500 0.029 0.000 2.575 410 R HA 0.218 4.560 4.340 0.002 0.000 0.292 410 R C -0.186 176.138 176.300 0.039 0.000 1.246 410 R CA -1.060 55.057 56.100 0.029 0.000 0.973 410 R CB 0.701 31.017 30.300 0.026 0.000 1.187 410 R HN 0.206 nan 8.270 nan 0.000 0.478 411 N N 1.559 120.278 118.700 0.031 0.000 2.232 411 N HA -0.016 4.726 4.740 0.002 0.000 0.251 411 N C -0.355 175.182 175.510 0.046 0.000 1.242 411 N CA 0.705 53.773 53.050 0.029 0.000 0.837 411 N CB 0.770 39.263 38.487 0.011 0.000 1.079 411 N HN 0.137 nan 8.380 nan 0.000 0.461 412 V N 1.814 121.764 119.914 0.060 0.000 2.888 412 V HA 0.517 4.638 4.120 0.002 0.000 0.309 412 V C -0.338 175.786 176.094 0.051 0.000 1.114 412 V CA -0.970 61.385 62.300 0.092 0.000 0.940 412 V CB 2.453 34.377 31.823 0.168 0.000 1.021 412 V HN 0.732 nan 8.190 nan 0.000 0.426 413 R N 2.336 122.850 120.500 0.022 0.000 2.514 413 R HA 0.845 5.186 4.340 0.002 0.000 0.296 413 R C -1.909 174.250 176.300 -0.236 0.000 1.012 413 R CA -0.652 55.363 56.100 -0.142 0.000 0.897 413 R CB 1.861 32.080 30.300 -0.136 0.000 1.184 413 R HN 0.359 nan 8.270 nan 0.000 0.440 414 V N 3.695 123.447 119.914 -0.270 0.000 2.513 414 V HA 0.475 4.596 4.120 0.002 0.000 0.299 414 V C -1.014 174.848 176.094 -0.386 0.000 1.035 414 V CA -0.685 61.504 62.300 -0.185 0.000 0.889 414 V CB 1.156 32.990 31.823 0.017 0.000 0.988 414 V HN 0.611 nan 8.190 nan 0.000 0.440 415 Y N 2.115 122.493 120.300 0.130 0.000 2.499 415 Y HA 0.658 5.208 4.550 0.001 0.000 0.347 415 Y C -0.052 175.942 175.900 0.157 0.000 0.987 415 Y CA -1.064 57.120 58.100 0.140 0.000 1.044 415 Y CB 2.047 40.568 38.460 0.102 0.000 1.245 415 Y HN 0.333 nan 8.280 nan 0.000 0.461 416 V N 4.341 124.464 119.914 0.348 0.000 2.427 416 V HA 0.696 4.818 4.120 0.002 0.000 0.286 416 V C -0.217 176.053 176.094 0.294 0.000 1.034 416 V CA -0.553 61.917 62.300 0.284 0.000 0.893 416 V CB 1.145 33.115 31.823 0.246 0.000 0.982 416 V HN 0.669 nan 8.190 nan 0.000 0.452 417 V N 2.232 122.275 119.914 0.215 0.000 3.202 417 V HA 0.944 5.065 4.120 0.002 0.000 0.306 417 V C -1.335 174.829 176.094 0.118 0.000 1.283 417 V CA -0.878 61.519 62.300 0.162 0.000 1.065 417 V CB 2.472 34.361 31.823 0.111 0.000 1.079 417 V HN 0.778 nan 8.190 nan 0.000 0.448 418 E N 0.311 120.559 120.200 0.081 0.000 2.432 418 E HA 0.402 4.753 4.350 0.002 0.000 0.272 418 E C 0.308 176.922 176.600 0.024 0.000 0.937 418 E CA -0.311 56.121 56.400 0.053 0.000 0.812 418 E CB 1.545 31.274 29.700 0.047 0.000 1.377 418 E HN 0.692 nan 8.360 nan 0.000 0.399 419 E N 2.735 122.949 120.200 0.024 0.000 2.006 419 E HA -0.082 4.269 4.350 0.002 0.000 0.192 419 E C -0.159 176.435 176.600 -0.010 0.000 0.993 419 E CA 0.982 57.387 56.400 0.008 0.000 0.808 419 E CB -0.138 29.574 29.700 0.019 0.000 0.764 419 E HN 0.631 nan 8.360 nan 0.000 0.449 420 E N 1.339 121.528 120.200 -0.018 0.000 2.458 420 E HA -0.006 4.346 4.350 0.002 0.000 0.264 420 E C -0.011 176.563 176.600 -0.043 0.000 1.097 420 E CA 0.513 56.889 56.400 -0.040 0.000 0.973 420 E CB 0.380 30.036 29.700 -0.074 0.000 0.963 420 E HN 0.164 nan 8.360 nan 0.000 0.451 421 E N 0.693 120.867 120.200 -0.045 0.000 2.264 421 E HA 0.211 4.562 4.350 0.002 0.000 0.260 421 E C -0.310 176.262 176.600 -0.047 0.000 0.961 421 E CA -0.697 55.680 56.400 -0.039 0.000 0.834 421 E CB 1.116 30.798 29.700 -0.031 0.000 1.230 421 E HN 0.628 nan 8.360 nan 0.000 0.412 422 N N -0.223 118.455 118.700 -0.037 0.000 2.815 422 N HA -0.194 4.548 4.740 0.002 0.000 0.248 422 N C -0.994 174.488 175.510 -0.046 0.000 1.110 422 N CA 0.676 53.704 53.050 -0.037 0.000 0.699 422 N CB -0.225 38.239 38.487 -0.038 0.000 1.040 422 N HN 0.471 nan 8.380 nan 0.000 0.555 423 T N -1.321 113.207 114.554 -0.044 0.000 2.630 423 T HA 0.487 4.838 4.350 0.002 0.000 0.300 423 T C -1.693 172.991 174.700 -0.026 0.000 1.261 423 T CA -0.537 61.533 62.100 -0.049 0.000 1.060 423 T CB 1.263 70.073 68.868 -0.095 0.000 1.670 423 T HN 0.188 nan 8.240 nan 0.000 0.473 424 K N 0.221 120.607 120.400 -0.023 0.000 2.378 424 K HA 0.543 4.864 4.320 0.002 0.000 0.244 424 K C 0.623 177.222 176.600 -0.002 0.000 1.039 424 K CA -0.834 55.450 56.287 -0.006 0.000 0.863 424 K CB 1.517 34.009 32.500 -0.013 0.000 1.326 424 K HN 0.306 nan 8.250 nan 0.000 0.460 425 L N 0.945 122.177 121.223 0.016 0.000 1.978 425 L HA -0.146 4.195 4.340 0.002 0.000 0.218 425 L C 0.197 177.048 176.870 -0.032 0.000 1.075 425 L CA 1.972 56.830 54.840 0.029 0.000 0.767 425 L CB -0.026 42.066 42.059 0.056 0.000 0.890 425 L HN 0.592 nan 8.230 nan 0.000 0.434 426 C N -0.063 119.154 119.300 -0.139 0.000 2.391 426 C HA 0.689 5.150 4.460 0.002 0.000 0.339 426 C C 0.953 175.899 174.990 -0.074 0.000 1.205 426 C CA -1.146 57.746 59.018 -0.209 0.000 1.937 426 C CB 0.158 27.480 27.740 -0.697 0.000 2.341 426 C HN 0.623 nan 8.230 nan 0.000 0.516 427 G N 2.645 111.496 108.800 0.084 0.000 2.667 427 G HA2 0.326 4.288 3.960 0.002 0.000 0.250 427 G HA3 0.326 4.288 3.960 0.002 0.000 0.250 427 G C -0.958 174.061 174.900 0.199 0.000 1.212 427 G CA -0.441 44.791 45.100 0.221 0.000 0.874 427 G HN 0.596 nan 8.290 nan 0.000 0.561 428 P HA -0.034 nan 4.420 nan 0.000 0.221 428 P C 1.162 178.565 177.300 0.171 0.000 1.150 428 P CA 1.436 64.642 63.100 0.176 0.000 0.800 428 P CB 0.332 32.109 31.700 0.128 0.000 0.787 429 A N -0.662 122.241 122.820 0.139 0.000 2.379 429 A HA 0.047 4.368 4.320 0.002 0.000 0.236 429 A C 1.696 179.219 177.584 -0.102 0.000 1.272 429 A CA -0.381 51.643 52.037 -0.021 0.000 0.886 429 A CB -1.365 17.639 19.000 0.007 0.000 0.962 429 A HN 0.200 nan 8.150 nan 0.000 0.504 430 Y N -1.754 118.513 120.300 -0.055 0.000 2.333 430 Y HA 0.057 4.608 4.550 0.002 0.000 0.290 430 Y C 1.617 177.473 175.900 -0.072 0.000 1.144 430 Y CA 0.864 58.952 58.100 -0.020 0.000 1.228 430 Y CB -0.588 37.872 38.460 0.000 0.000 0.985 430 Y HN 0.214 nan 8.280 nan 0.000 0.542 431 A N 0.194 122.402 122.820 -1.021 0.000 2.379 431 A HA 0.193 4.514 4.320 0.002 0.000 0.236 431 A C 0.221 177.503 177.584 -0.503 0.000 1.272 431 A CA -0.431 51.084 52.037 -0.870 0.000 0.886 431 A CB -0.865 17.581 19.000 -0.924 0.000 0.962 431 A HN 0.400 nan 8.150 nan 0.000 0.504 432 N N 1.589 119.905 118.700 -0.640 0.000 2.458 432 N HA 0.174 4.916 4.740 0.002 0.000 0.258 432 N C -0.111 175.172 175.510 -0.379 0.000 1.219 432 N CA 0.476 53.126 53.050 -0.666 0.000 0.902 432 N CB 0.470 38.141 38.487 -1.360 0.000 1.076 432 N HN 0.615 nan 8.380 nan 0.000 0.455 433 E N 1.083 121.220 120.200 -0.105 0.000 2.191 433 E HA 0.376 4.728 4.350 0.002 0.000 0.274 433 E C -1.120 175.509 176.600 0.049 0.000 0.948 433 E CA -0.854 55.576 56.400 0.051 0.000 0.802 433 E CB 1.015 30.826 29.700 0.185 0.000 1.137 433 E HN 0.168 nan 8.360 nan 0.000 0.397 434 V N 4.884 124.848 119.914 0.083 0.000 2.455 434 V HA 0.276 4.397 4.120 0.002 0.000 0.273 434 V C 0.019 176.099 176.094 -0.022 0.000 1.045 434 V CA -0.274 62.059 62.300 0.055 0.000 0.976 434 V CB 0.679 32.541 31.823 0.065 0.000 0.993 434 V HN 0.504 nan 8.190 nan 0.000 0.475 435 V N 4.399 124.280 119.914 -0.054 0.000 2.841 435 V HA 0.753 4.874 4.120 0.002 0.000 0.310 435 V C -0.662 175.456 176.094 0.040 0.000 1.090 435 V CA -0.646 61.602 62.300 -0.087 0.000 0.930 435 V CB 2.281 33.898 31.823 -0.343 0.000 1.014 435 V HN 0.440 nan 8.190 nan 0.000 0.425 436 V N 5.563 125.501 119.914 0.040 0.000 2.407 436 V HA 0.533 4.654 4.120 0.002 0.000 0.278 436 V C -0.730 175.443 176.094 0.131 0.000 1.037 436 V CA -0.288 62.059 62.300 0.079 0.000 0.900 436 V CB 0.994 32.833 31.823 0.026 0.000 0.983 436 V HN 0.994 nan 8.190 nan 0.000 0.459 437 Y N 3.724 124.012 120.300 -0.020 0.000 2.361 437 Y HA 0.398 4.949 4.550 0.002 0.000 0.328 437 Y C 0.461 176.288 175.900 -0.121 0.000 1.044 437 Y CA -1.101 56.902 58.100 -0.161 0.000 1.085 437 Y CB 1.349 39.512 38.460 -0.495 0.000 1.194 437 Y HN 0.716 nan 8.280 nan 0.000 0.438 438 K N 4.887 124.900 120.400 -0.645 0.000 3.278 438 K HA -0.252 4.069 4.320 0.002 0.000 0.270 438 K C 0.897 177.386 176.600 -0.186 0.000 0.955 438 K CA 1.147 57.145 56.287 -0.482 0.000 0.723 438 K CB -1.569 30.531 32.500 -0.668 0.000 1.382 438 K HN 1.339 nan 8.250 nan 0.000 0.461 439 G N -0.352 108.397 108.800 -0.085 0.000 2.212 439 G HA2 -0.280 3.681 3.960 0.002 0.000 0.266 439 G HA3 -0.280 3.681 3.960 0.002 0.000 0.266 439 G C -0.151 174.753 174.900 0.006 0.000 0.978 439 G CA 0.628 45.727 45.100 -0.001 0.000 0.632 439 G HN 0.517 nan 8.290 nan 0.000 0.537 440 D N -0.116 120.292 120.400 0.014 0.000 2.272 440 D HA 0.626 5.267 4.640 0.002 0.000 0.247 440 D C 0.334 176.622 176.300 -0.020 0.000 0.990 440 D CA -0.395 53.586 54.000 -0.032 0.000 0.931 440 D CB 1.620 42.387 40.800 -0.054 0.000 1.195 440 D HN 0.214 nan 8.370 nan 0.000 0.477 441 I N 1.698 122.181 120.570 -0.144 0.000 2.355 441 I HA 0.231 4.402 4.170 0.002 0.000 0.288 441 I C -0.895 175.102 176.117 -0.201 0.000 0.999 441 I CA -0.652 60.599 61.300 -0.082 0.000 1.163 441 I CB 0.641 38.602 38.000 -0.066 0.000 1.316 441 I HN 0.129 nan 8.210 nan 0.000 0.454 442 Y N 3.191 123.504 120.300 0.022 0.000 2.429 442 Y HA 0.581 5.132 4.550 0.002 0.000 0.342 442 Y C 0.747 176.601 175.900 -0.077 0.000 1.004 442 Y CA -0.792 57.289 58.100 -0.032 0.000 1.075 442 Y CB 2.278 40.711 38.460 -0.045 0.000 1.214 442 Y HN 0.538 nan 8.280 nan 0.000 0.455 443 G N 4.760 113.629 108.800 0.114 0.000 2.800 443 G HA2 0.565 4.526 3.960 0.002 0.000 0.340 443 G HA3 0.565 4.526 3.960 0.002 0.000 0.340 443 G C -0.739 174.141 174.900 -0.033 0.000 1.089 443 G CA -0.386 44.815 45.100 0.168 0.000 1.144 443 G HN 0.610 nan 8.290 nan 0.000 0.461 444 I N -0.337 120.109 120.570 -0.207 0.000 3.145 444 I HA 0.819 4.990 4.170 0.002 0.000 0.313 444 I C -2.863 173.131 176.117 -0.206 0.000 1.122 444 I CA -3.352 57.696 61.300 -0.420 0.000 0.987 444 I CB 3.113 40.480 38.000 -1.055 0.000 1.236 444 I HN 0.107 nan 8.210 nan 0.000 0.453 445 P HA 0.305 nan 4.420 nan 0.000 0.293 445 P C -1.483 175.797 177.300 -0.032 0.000 1.291 445 P CA -0.711 62.344 63.100 -0.075 0.000 0.867 445 P CB 1.637 33.303 31.700 -0.058 0.000 1.074 446 K N 1.525 121.765 120.400 -0.267 0.000 2.237 446 K HA 0.266 4.588 4.320 0.002 0.000 0.283 446 K C -0.153 176.322 176.600 -0.209 0.000 1.080 446 K CA 0.504 56.450 56.287 -0.568 0.000 0.965 446 K CB -0.457 31.655 32.500 -0.648 0.000 1.098 446 K HN 0.411 nan 8.250 nan 0.000 0.434 447 T N 2.260 116.800 114.554 -0.023 0.000 2.886 447 T HA 0.131 4.483 4.350 0.002 0.000 0.292 447 T C 0.555 175.234 174.700 -0.034 0.000 1.012 447 T CA -0.958 61.147 62.100 0.007 0.000 0.982 447 T CB 1.608 70.531 68.868 0.093 0.000 1.018 447 T HN 0.262 nan 8.240 nan 0.000 0.451 448 K N 1.420 121.775 120.400 -0.075 0.000 2.259 448 K HA -0.194 4.127 4.320 0.002 0.000 0.206 448 K C 1.926 178.446 176.600 -0.134 0.000 1.044 448 K CA 1.325 57.562 56.287 -0.083 0.000 0.931 448 K CB -0.073 32.380 32.500 -0.079 0.000 0.726 448 K HN 0.499 nan 8.250 nan 0.000 0.467 449 K N -0.863 119.394 120.400 -0.238 0.000 2.147 449 K HA -0.131 4.190 4.320 0.002 0.000 0.205 449 K C 0.461 176.697 176.600 -0.608 0.000 1.049 449 K CA 1.322 57.310 56.287 -0.498 0.000 0.936 449 K CB 0.003 32.059 32.500 -0.741 0.000 0.722 449 K HN 0.291 nan 8.250 nan 0.000 0.446 450 W N 0.627 121.850 121.300 -0.128 0.000 2.926 450 W HA 0.330 4.991 4.660 0.002 0.000 0.419 450 W C 1.297 177.867 176.519 0.086 0.000 0.993 450 W CA -0.898 56.366 57.345 -0.135 0.000 2.025 450 W CB 0.392 29.793 29.460 -0.099 0.000 1.152 450 W HN -0.052 nan 8.180 nan 0.000 0.659 451 R N 0.952 121.560 120.500 0.179 0.000 2.094 451 R HA -0.229 4.113 4.340 0.002 0.000 0.239 451 R C 2.404 178.836 176.300 0.220 0.000 1.137 451 R CA 2.425 58.627 56.100 0.171 0.000 0.943 451 R CB -0.812 29.526 30.300 0.064 0.000 0.850 451 R HN 0.253 nan 8.270 nan 0.000 0.433 452 S N 0.685 116.485 115.700 0.166 0.000 2.381 452 S HA -0.231 4.241 4.470 0.002 0.000 0.230 452 S C 1.847 176.430 174.600 -0.028 0.000 1.052 452 S CA 1.612 59.876 58.200 0.107 0.000 1.068 452 S CB -0.756 62.519 63.200 0.125 0.000 0.918 452 S HN 0.163 nan 8.310 nan 0.000 0.448 453 F N 1.425 121.157 119.950 -0.363 0.000 2.075 453 F HA 0.165 4.693 4.527 0.002 0.000 0.297 453 F C 2.153 177.797 175.800 -0.261 0.000 1.113 453 F CA 0.228 57.864 58.000 -0.608 0.000 1.218 453 F CB -1.179 37.528 39.000 -0.488 0.000 0.984 453 F HN 0.142 nan 8.300 nan 0.000 0.472 454 F N 0.256 120.275 119.950 0.116 0.000 2.365 454 F HA -0.084 4.444 4.527 0.002 0.000 0.300 454 F C 2.116 177.957 175.800 0.069 0.000 1.090 454 F CA 1.001 59.051 58.000 0.083 0.000 1.408 454 F CB -0.684 38.354 39.000 0.064 0.000 1.060 454 F HN 0.093 nan 8.300 nan 0.000 0.534 455 E N -0.400 119.933 120.200 0.223 0.000 2.216 455 E HA -0.050 4.302 4.350 0.002 0.000 0.192 455 E C 1.390 178.068 176.600 0.131 0.000 0.973 455 E CA 0.749 57.241 56.400 0.154 0.000 0.851 455 E CB -0.012 29.764 29.700 0.126 0.000 0.804 455 E HN 0.489 nan 8.360 nan 0.000 0.477 456 E N 0.240 120.523 120.200 0.138 0.000 2.511 456 E HA 0.131 4.482 4.350 0.002 0.000 0.209 456 E C 0.728 177.487 176.600 0.265 0.000 0.986 456 E CA -0.135 56.388 56.400 0.205 0.000 0.974 456 E CB 1.211 31.092 29.700 0.302 0.000 1.030 456 E HN 0.058 nan 8.360 nan 0.000 0.490 457 G N 1.009 109.955 108.800 0.244 0.000 2.736 457 G HA2 0.462 4.424 3.960 0.002 0.000 0.229 457 G HA3 0.462 4.424 3.960 0.002 0.000 0.229 457 G C -0.611 174.353 174.900 0.107 0.000 1.380 457 G CA -0.370 44.874 45.100 0.240 0.000 1.040 457 G HN 0.090 nan 8.290 nan 0.000 0.568 458 V N -2.028 117.924 119.914 0.064 0.000 2.409 458 V HA 0.605 4.726 4.120 0.002 0.000 0.290 458 V C -2.897 173.201 176.094 0.008 0.000 1.017 458 V CA -2.316 60.010 62.300 0.044 0.000 0.841 458 V CB 1.728 33.571 31.823 0.033 0.000 1.003 458 V HN 0.381 nan 8.190 nan 0.000 0.426 459 P HA 0.269 nan 4.420 nan 0.000 0.276 459 P C 0.826 178.139 177.300 0.022 0.000 1.230 459 P CA 0.131 63.233 63.100 0.003 0.000 0.776 459 P CB 1.322 33.077 31.700 0.091 0.000 0.888 460 T N 2.258 116.816 114.554 0.007 0.000 3.055 460 T HA 0.114 4.465 4.350 0.002 0.000 0.265 460 T C 1.389 176.108 174.700 0.033 0.000 1.111 460 T CA 1.184 63.285 62.100 0.001 0.000 1.118 460 T CB -1.056 67.808 68.868 -0.007 0.000 0.909 460 T HN 0.697 nan 8.240 nan 0.000 0.501 461 G N 0.893 109.732 108.800 0.066 0.000 2.143 461 G HA2 -0.199 3.762 3.960 0.002 0.000 0.249 461 G HA3 -0.199 3.762 3.960 0.002 0.000 0.249 461 G C 0.065 175.021 174.900 0.092 0.000 0.981 461 G CA 0.297 45.449 45.100 0.087 0.000 0.665 461 G HN 0.604 nan 8.290 nan 0.000 0.528 462 I N 0.209 120.833 120.570 0.091 0.000 2.436 462 I HA 0.547 4.719 4.170 0.002 0.000 0.289 462 I C 0.530 176.725 176.117 0.131 0.000 1.010 462 I CA -0.977 60.395 61.300 0.119 0.000 1.098 462 I CB 1.675 39.742 38.000 0.112 0.000 1.266 462 I HN 0.008 nan 8.210 nan 0.000 0.434 463 R N 3.419 123.999 120.500 0.135 0.000 2.758 463 R HA 0.411 4.752 4.340 0.002 0.000 0.265 463 R C 0.211 176.670 176.300 0.264 0.000 1.016 463 R CA -0.755 55.423 56.100 0.130 0.000 1.040 463 R CB 1.103 31.399 30.300 -0.007 0.000 1.152 463 R HN 0.390 nan 8.270 nan 0.000 0.503 464 Y N 1.140 121.445 120.300 0.007 0.000 2.069 464 Y HA -0.265 4.286 4.550 0.002 0.000 0.278 464 Y C 2.103 178.068 175.900 0.110 0.000 1.175 464 Y CA 1.512 59.638 58.100 0.044 0.000 1.134 464 Y CB -0.838 37.627 38.460 0.009 0.000 0.965 464 Y HN 0.498 nan 8.280 nan 0.000 0.498 465 I N -1.222 119.503 120.570 0.259 0.000 2.361 465 I HA -0.185 3.987 4.170 0.002 0.000 0.251 465 I C 1.794 178.041 176.117 0.218 0.000 1.133 465 I CA 1.203 62.660 61.300 0.263 0.000 1.413 465 I CB -1.046 37.109 38.000 0.259 0.000 1.073 465 I HN 0.011 nan 8.210 nan 0.000 0.424 466 D N 1.782 122.269 120.400 0.145 0.000 2.097 466 D HA -0.134 4.507 4.640 0.002 0.000 0.195 466 D C 2.394 178.787 176.300 0.155 0.000 0.989 466 D CA 1.962 56.003 54.000 0.068 0.000 0.827 466 D CB -0.604 40.282 40.800 0.144 0.000 0.966 466 D HN 0.522 nan 8.370 nan 0.000 0.456 467 G N 0.241 109.207 108.800 0.276 0.000 2.418 467 G HA2 -0.263 3.698 3.960 0.002 0.000 0.217 467 G HA3 -0.263 3.698 3.960 0.002 0.000 0.217 467 G C 1.507 176.580 174.900 0.289 0.000 1.158 467 G CA 0.339 45.628 45.100 0.315 0.000 0.771 467 G HN 0.251 nan 8.290 nan 0.000 0.545 468 F N 2.337 122.370 119.950 0.138 0.000 2.113 468 F HA 0.110 4.639 4.527 0.002 0.000 0.297 468 F C 2.816 178.716 175.800 0.168 0.000 1.103 468 F CA 1.439 59.532 58.000 0.156 0.000 1.248 468 F CB -0.268 38.810 39.000 0.129 0.000 0.999 468 F HN 0.225 nan 8.300 nan 0.000 0.475 469 A N -0.198 122.712 122.820 0.149 0.000 1.917 469 A HA -0.266 4.055 4.320 0.002 0.000 0.219 469 A C 2.013 179.500 177.584 -0.161 0.000 1.182 469 A CA 2.071 54.076 52.037 -0.054 0.000 0.633 469 A CB -1.653 17.275 19.000 -0.120 0.000 0.819 469 A HN 0.579 nan 8.150 nan 0.000 0.448 470 Y N -2.062 118.245 120.300 0.012 0.000 2.293 470 Y HA -0.184 4.367 4.550 0.002 0.000 0.291 470 Y C 2.243 178.130 175.900 -0.022 0.000 1.137 470 Y CA 1.106 59.204 58.100 -0.003 0.000 1.202 470 Y CB -0.889 37.591 38.460 0.033 0.000 0.990 470 Y HN 0.544 nan 8.280 nan 0.000 0.537 471 Y N 0.029 120.298 120.300 -0.050 0.000 2.114 471 Y HA -0.238 4.314 4.550 0.003 0.000 0.284 471 Y C 2.512 178.269 175.900 -0.238 0.000 1.143 471 Y CA 1.335 59.341 58.100 -0.157 0.000 1.135 471 Y CB -0.459 37.849 38.460 -0.254 0.000 0.980 471 Y HN 0.052 nan 8.280 nan 0.000 0.499 472 A N 0.953 123.496 122.820 -0.462 0.000 1.849 472 A HA -0.285 4.036 4.320 0.002 0.000 0.217 472 A C 2.398 179.810 177.584 -0.287 0.000 1.202 472 A CA 2.446 54.202 52.037 -0.468 0.000 0.629 472 A CB -1.760 16.993 19.000 -0.411 0.000 0.834 472 A HN 0.679 nan 8.150 nan 0.000 0.447 473 A N -0.456 122.248 122.820 -0.193 0.000 1.927 473 A HA -0.262 4.059 4.320 0.002 0.000 0.220 473 A C 2.185 179.686 177.584 -0.138 0.000 1.185 473 A CA 2.652 54.600 52.037 -0.147 0.000 0.639 473 A CB -0.504 18.427 19.000 -0.115 0.000 0.820 473 A HN 0.524 nan 8.150 nan 0.000 0.451 474 R N -0.040 120.380 120.500 -0.134 0.000 2.092 474 R HA -0.081 4.260 4.340 0.002 0.000 0.231 474 R C 1.892 178.089 176.300 -0.173 0.000 1.119 474 R CA 1.770 57.798 56.100 -0.120 0.000 0.970 474 R CB -0.306 29.945 30.300 -0.081 0.000 0.864 474 R HN 0.411 nan 8.270 nan 0.000 0.440 475 K N 0.376 120.607 120.400 -0.282 0.000 1.985 475 K HA -0.093 4.229 4.320 0.002 0.000 0.210 475 K C 2.070 178.574 176.600 -0.159 0.000 1.047 475 K CA 1.774 57.893 56.287 -0.280 0.000 0.932 475 K CB -1.174 31.081 32.500 -0.409 0.000 0.716 475 K HN 0.319 nan 8.250 nan 0.000 0.439 476 V N 0.235 120.067 119.914 -0.137 0.000 2.392 476 V HA -0.229 3.893 4.120 0.002 0.000 0.249 476 V C 2.249 178.304 176.094 -0.065 0.000 1.059 476 V CA 2.347 64.600 62.300 -0.078 0.000 1.051 476 V CB -0.602 31.184 31.823 -0.061 0.000 0.658 476 V HN 0.373 nan 8.190 nan 0.000 0.455 477 E N 0.329 120.479 120.200 -0.082 0.000 2.118 477 E HA -0.267 4.084 4.350 0.002 0.000 0.195 477 E C 2.207 178.776 176.600 -0.051 0.000 0.992 477 E CA 1.817 58.179 56.400 -0.064 0.000 0.804 477 E CB -0.194 29.463 29.700 -0.070 0.000 0.741 477 E HN 0.831 nan 8.360 nan 0.000 0.458 478 E N -0.048 120.113 120.200 -0.064 0.000 2.047 478 E HA -0.157 4.194 4.350 0.002 0.000 0.191 478 E C 2.089 178.666 176.600 -0.037 0.000 0.987 478 E CA 0.795 57.164 56.400 -0.052 0.000 0.799 478 E CB -0.132 29.528 29.700 -0.066 0.000 0.752 478 E HN 0.356 nan 8.360 nan 0.000 0.449 479 A N 1.589 124.385 122.820 -0.040 0.000 1.908 479 A HA -0.138 4.184 4.320 0.002 0.000 0.218 479 A C 2.334 179.911 177.584 -0.012 0.000 1.181 479 A CA 1.629 53.652 52.037 -0.023 0.000 0.627 479 A CB -0.638 18.351 19.000 -0.020 0.000 0.818 479 A HN 0.283 nan 8.150 nan 0.000 0.445 480 A N -1.458 121.355 122.820 -0.012 0.000 2.259 480 A HA 0.095 4.416 4.320 0.002 0.000 0.212 480 A C 1.911 179.494 177.584 -0.003 0.000 1.178 480 A CA 1.516 53.551 52.037 -0.002 0.000 0.734 480 A CB -0.509 18.490 19.000 -0.001 0.000 0.774 480 A HN 0.589 nan 8.150 nan 0.000 0.481 481 M N -2.557 117.038 119.600 -0.008 0.000 2.740 481 M HA 0.150 4.632 4.480 0.002 0.000 0.253 481 M C 1.589 177.885 176.300 -0.005 0.000 1.341 481 M CA 0.213 55.509 55.300 -0.007 0.000 1.176 481 M CB 0.318 32.910 32.600 -0.012 0.000 1.310 481 M HN 0.188 nan 8.290 nan 0.000 0.531 482 R N 1.183 121.679 120.500 -0.007 0.000 2.343 482 R HA -0.043 4.298 4.340 0.002 0.000 0.202 482 R C -0.030 176.270 176.300 -0.000 0.000 1.023 482 R CA 0.286 56.383 56.100 -0.005 0.000 1.084 482 R CB -0.304 29.992 30.300 -0.007 0.000 0.956 482 R HN 0.185 nan 8.270 nan 0.000 0.478 483 E N 0.712 120.913 120.200 0.001 0.000 2.586 483 E HA -0.264 4.088 4.350 0.002 0.000 0.259 483 E C -0.454 176.150 176.600 0.007 0.000 1.107 483 E CA 0.747 57.150 56.400 0.005 0.000 0.754 483 E CB -1.097 28.605 29.700 0.004 0.000 1.335 483 E HN 0.463 nan 8.360 nan 0.000 0.411 484 Q N -0.879 118.924 119.800 0.006 0.000 2.397 484 Q HA 0.263 4.604 4.340 0.002 0.000 0.193 484 Q C 0.942 176.951 176.000 0.015 0.000 1.083 484 Q CA 0.541 56.350 55.803 0.009 0.000 1.108 484 Q CB 0.529 29.270 28.738 0.006 0.000 1.172 484 Q HN 0.287 nan 8.270 nan 0.000 0.617 485 E N -0.798 119.414 120.200 0.020 0.000 2.576 485 E HA 0.195 4.546 4.350 0.002 0.000 0.214 485 E C -0.780 175.843 176.600 0.037 0.000 0.859 485 E CA -0.020 56.397 56.400 0.027 0.000 1.399 485 E CB 0.535 30.250 29.700 0.025 0.000 1.374 485 E HN 0.407 nan 8.360 nan 0.000 0.718 486 E N 0.959 121.180 120.200 0.034 0.000 2.263 486 E HA 0.542 4.893 4.350 0.002 0.000 0.268 486 E C -1.514 175.109 176.600 0.039 0.000 0.884 486 E CA -0.936 55.491 56.400 0.045 0.000 0.766 486 E CB 1.987 31.711 29.700 0.040 0.000 1.196 486 E HN -0.023 nan 8.360 nan 0.000 0.416 487 V N 3.558 123.500 119.914 0.047 0.000 2.656 487 V HA 0.569 4.691 4.120 0.002 0.000 0.307 487 V C -0.676 175.451 176.094 0.055 0.000 1.051 487 V CA -0.939 61.382 62.300 0.034 0.000 0.893 487 V CB 1.851 33.681 31.823 0.010 0.000 0.999 487 V HN 0.605 nan 8.190 nan 0.000 0.426 488 K N 2.746 123.177 120.400 0.053 0.000 2.535 488 K HA 0.758 5.079 4.320 0.002 0.000 0.250 488 K C -1.723 174.930 176.600 0.088 0.000 0.948 488 K CA -0.649 55.687 56.287 0.082 0.000 0.796 488 K CB 2.921 35.471 32.500 0.083 0.000 1.216 488 K HN 0.495 nan 8.250 nan 0.000 0.432 489 V N 3.524 123.515 119.914 0.128 0.000 2.638 489 V HA 0.593 4.715 4.120 0.002 0.000 0.306 489 V C -1.660 174.634 176.094 0.333 0.000 1.052 489 V CA -0.472 61.934 62.300 0.176 0.000 0.885 489 V CB 1.638 33.499 31.823 0.063 0.000 0.999 489 V HN 0.815 nan 8.190 nan 0.000 0.424 490 K N 5.304 125.904 120.400 0.333 0.000 2.443 490 K HA 0.962 5.283 4.320 0.002 0.000 0.251 490 K C -1.077 175.705 176.600 0.303 0.000 0.972 490 K CA -0.794 55.686 56.287 0.321 0.000 0.833 490 K CB 2.584 35.200 32.500 0.195 0.000 1.317 490 K HN 0.913 nan 8.250 nan 0.000 0.441 491 A N 1.856 124.734 122.820 0.097 0.000 2.343 491 A HA 0.535 4.857 4.320 0.002 0.000 0.316 491 A C -0.332 177.172 177.584 -0.133 0.000 1.104 491 A CA -0.860 51.162 52.037 -0.026 0.000 0.768 491 A CB 1.229 20.081 19.000 -0.246 0.000 1.213 491 A HN 0.886 nan 8.150 nan 0.000 0.456 492 R N 0.980 121.361 120.500 -0.198 0.000 1.747 492 R HA 0.407 4.748 4.340 0.002 0.000 0.136 492 R C -0.480 175.214 176.300 -1.010 0.000 2.116 492 R CA -0.045 55.756 56.100 -0.499 0.000 1.739 492 R CB -0.345 29.914 30.300 -0.068 0.000 1.333 492 R HN 0.690 nan 8.270 nan 0.000 0.480 493 I N 0.626 120.863 120.570 -0.556 0.000 2.428 493 I HA 0.296 4.467 4.170 0.002 0.000 0.296 493 I C -0.247 175.734 176.117 -0.226 0.000 0.985 493 I CA -0.794 60.272 61.300 -0.390 0.000 1.260 493 I CB 1.404 39.312 38.000 -0.153 0.000 1.389 493 I HN -0.110 nan 8.210 nan 0.000 0.484 494 V N 5.680 125.488 119.914 -0.176 0.000 2.370 494 V HA 0.323 4.445 4.120 0.002 0.000 0.279 494 V C 0.791 176.822 176.094 -0.106 0.000 1.029 494 V CA -0.203 61.999 62.300 -0.163 0.000 0.870 494 V CB 1.212 32.892 31.823 -0.239 0.000 0.984 494 V HN 0.799 nan 8.190 nan 0.000 0.451 495 E N 3.338 123.477 120.200 -0.102 0.000 2.244 495 E HA 0.162 4.513 4.350 0.002 0.000 0.196 495 E C 0.335 176.890 176.600 -0.075 0.000 0.939 495 E CA 0.447 56.808 56.400 -0.066 0.000 0.884 495 E CB 0.559 30.229 29.700 -0.051 0.000 0.850 495 E HN 0.912 nan 8.360 nan 0.000 0.481 496 N N -0.952 117.685 118.700 -0.104 0.000 3.039 496 N HA 0.186 4.928 4.740 0.002 0.000 0.257 496 N C 0.766 176.197 175.510 -0.131 0.000 1.497 496 N CA -0.504 52.486 53.050 -0.099 0.000 0.861 496 N CB 1.016 39.462 38.487 -0.069 0.000 1.479 496 N HN -0.215 nan 8.380 nan 0.000 0.547 497 L N 0.318 121.481 121.223 -0.100 0.000 2.081 497 L HA -0.192 4.150 4.340 0.002 0.000 0.212 497 L C 2.751 179.568 176.870 -0.089 0.000 1.080 497 L CA 1.636 56.419 54.840 -0.094 0.000 0.754 497 L CB -0.472 41.559 42.059 -0.046 0.000 0.893 497 L HN 0.721 nan 8.230 nan 0.000 0.433 498 S N -0.074 115.580 115.700 -0.076 0.000 2.370 498 S HA -0.220 4.251 4.470 0.002 0.000 0.226 498 S C 1.489 176.008 174.600 -0.135 0.000 1.033 498 S CA 1.743 59.892 58.200 -0.085 0.000 1.011 498 S CB -0.266 62.889 63.200 -0.074 0.000 0.852 498 S HN 0.436 nan 8.310 nan 0.000 0.457 499 D N 0.243 120.558 120.400 -0.142 0.000 2.392 499 D HA 0.058 4.699 4.640 0.002 0.000 0.228 499 D C 0.809 177.010 176.300 -0.164 0.000 1.003 499 D CA 0.389 54.295 54.000 -0.156 0.000 0.917 499 D CB 0.010 40.719 40.800 -0.152 0.000 0.890 499 D HN 0.387 nan 8.370 nan 0.000 0.532 500 I N -0.042 120.428 120.570 -0.167 0.000 4.147 500 I HA 0.046 4.217 4.170 0.002 0.000 0.329 500 I C 0.191 176.280 176.117 -0.046 0.000 1.424 500 I CA 0.010 61.237 61.300 -0.122 0.000 1.127 500 I CB 0.095 37.952 38.000 -0.239 0.000 1.128 500 I HN -0.206 nan 8.210 nan 0.000 0.417 501 N N 0.166 118.800 118.700 -0.110 0.000 2.818 501 N HA -0.184 4.557 4.740 0.002 0.000 0.250 501 N C -1.045 174.484 175.510 0.033 0.000 1.108 501 N CA 0.525 53.527 53.050 -0.080 0.000 0.745 501 N CB -1.104 37.366 38.487 -0.027 0.000 1.104 501 N HN 0.113 nan 8.380 nan 0.000 0.557 502 L N 1.037 122.275 121.223 0.025 0.000 2.333 502 L HA 0.729 5.070 4.340 0.002 0.000 0.269 502 L C 0.007 176.955 176.870 0.129 0.000 1.010 502 L CA -0.881 53.993 54.840 0.057 0.000 0.818 502 L CB 1.275 43.332 42.059 -0.004 0.000 1.306 502 L HN 0.243 nan 8.230 nan 0.000 0.430 503 Y N 1.383 121.657 120.300 -0.043 0.000 2.670 503 Y HA 0.840 5.392 4.550 0.002 0.000 0.334 503 Y C -1.292 174.594 175.900 -0.024 0.000 1.185 503 Y CA -1.783 56.293 58.100 -0.040 0.000 1.053 503 Y CB 1.172 39.606 38.460 -0.043 0.000 1.298 503 Y HN 0.485 nan 8.280 nan 0.000 0.459 504 I N -0.314 120.279 120.570 0.037 0.000 2.686 504 I HA 0.463 4.634 4.170 0.002 0.000 0.295 504 I C -0.695 175.532 176.117 0.182 0.000 1.114 504 I CA -1.087 60.182 61.300 -0.051 0.000 1.038 504 I CB 2.164 40.151 38.000 -0.021 0.000 1.238 504 I HN 0.922 nan 8.210 nan 0.000 0.420 505 H N 4.955 124.069 119.070 0.074 0.000 2.948 505 H HA -0.009 4.549 4.556 0.002 0.000 0.351 505 H C 0.906 176.279 175.328 0.075 0.000 1.079 505 H CA 1.435 57.556 56.048 0.122 0.000 1.407 505 H CB 1.435 31.235 29.762 0.063 0.000 1.373 505 H HN 0.957 nan 8.280 nan 0.000 0.605 506 E N 3.223 123.214 120.200 -0.350 0.000 2.171 506 E HA -0.273 4.078 4.350 0.002 0.000 0.197 506 E C 0.882 177.533 176.600 0.084 0.000 0.997 506 E CA 1.501 57.827 56.400 -0.122 0.000 0.810 506 E CB 0.031 29.602 29.700 -0.215 0.000 0.738 506 E HN 0.523 nan 8.360 nan 0.000 0.467 507 N N 0.959 119.844 118.700 0.309 0.000 2.142 507 N HA -0.132 4.609 4.740 0.002 0.000 0.186 507 N C 2.151 177.763 175.510 0.170 0.000 1.023 507 N CA 1.832 55.010 53.050 0.213 0.000 0.852 507 N CB -0.366 38.230 38.487 0.181 0.000 0.998 507 N HN 0.400 nan 8.380 nan 0.000 0.424 508 V N -0.152 119.865 119.914 0.173 0.000 2.427 508 V HA -0.112 4.009 4.120 0.002 0.000 0.248 508 V C 2.385 178.583 176.094 0.173 0.000 1.051 508 V CA 1.605 63.991 62.300 0.142 0.000 1.048 508 V CB -0.589 31.278 31.823 0.073 0.000 0.666 508 V HN 0.110 nan 8.190 nan 0.000 0.456 509 R N 0.312 120.886 120.500 0.123 0.000 2.080 509 R HA -0.146 4.195 4.340 0.002 0.000 0.236 509 R C 2.672 179.034 176.300 0.104 0.000 1.137 509 R CA 2.119 58.273 56.100 0.090 0.000 0.943 509 R CB -0.381 29.952 30.300 0.054 0.000 0.846 509 R HN 0.496 nan 8.270 nan 0.000 0.431 510 R N -0.902 119.665 120.500 0.111 0.000 2.083 510 R HA -0.219 4.122 4.340 0.002 0.000 0.237 510 R C 2.311 178.709 176.300 0.164 0.000 1.137 510 R CA 1.894 58.063 56.100 0.115 0.000 0.951 510 R CB -0.719 29.634 30.300 0.088 0.000 0.851 510 R HN 0.353 nan 8.270 nan 0.000 0.434 511 Y N 1.676 122.025 120.300 0.082 0.000 2.069 511 Y HA -0.285 4.267 4.550 0.002 0.000 0.278 511 Y C 2.003 178.002 175.900 0.165 0.000 1.175 511 Y CA 1.734 59.904 58.100 0.117 0.000 1.134 511 Y CB -0.424 38.072 38.460 0.060 0.000 0.965 511 Y HN -0.030 nan 8.280 nan 0.000 0.498 512 I N -0.744 119.855 120.570 0.048 0.000 2.208 512 I HA -0.328 3.844 4.170 0.002 0.000 0.245 512 I C 2.247 178.311 176.117 -0.088 0.000 1.097 512 I CA 1.211 62.471 61.300 -0.067 0.000 1.363 512 I CB -0.447 37.587 38.000 0.056 0.000 1.051 512 I HN 0.282 nan 8.210 nan 0.000 0.413 513 L N 0.340 121.562 121.223 -0.002 0.000 1.994 513 L HA -0.248 4.093 4.340 0.002 0.000 0.208 513 L C 2.307 179.179 176.870 0.004 0.000 1.071 513 L CA 1.879 56.722 54.840 0.006 0.000 0.745 513 L CB -0.930 41.157 42.059 0.048 0.000 0.892 513 L HN 0.452 nan 8.230 nan 0.000 0.431 514 W N 0.844 122.063 121.300 -0.135 0.000 2.331 514 W HA -0.234 4.427 4.660 0.002 0.000 0.291 514 W C 1.393 177.798 176.519 -0.190 0.000 1.214 514 W CA 1.267 58.531 57.345 -0.135 0.000 1.228 514 W CB -0.047 29.347 29.460 -0.110 0.000 1.135 514 W HN 0.100 nan 8.180 nan 0.000 0.537 515 K N 0.957 121.189 120.400 -0.280 0.000 2.458 515 K HA -0.006 4.315 4.320 0.002 0.000 0.194 515 K C 0.530 176.969 176.600 -0.268 0.000 1.024 515 K CA 0.341 56.405 56.287 -0.371 0.000 1.108 515 K CB -0.393 31.827 32.500 -0.466 0.000 0.846 515 K HN 0.209 nan 8.250 nan 0.000 0.518 516 K N 0.128 120.395 120.400 -0.221 0.000 3.071 516 K HA -0.161 4.160 4.320 0.002 0.000 0.265 516 K C 0.509 177.042 176.600 -0.110 0.000 1.060 516 K CA 0.580 56.776 56.287 -0.151 0.000 0.767 516 K CB -1.765 30.640 32.500 -0.158 0.000 1.241 516 K HN 0.411 nan 8.250 nan 0.000 0.486 517 G N 1.025 109.759 108.800 -0.110 0.000 2.511 517 G HA2 0.573 4.535 3.960 0.002 0.000 0.316 517 G HA3 0.573 4.535 3.960 0.002 0.000 0.316 517 G C -0.404 174.455 174.900 -0.068 0.000 1.210 517 G CA -0.681 44.372 45.100 -0.079 0.000 0.969 517 G HN 0.193 nan 8.290 nan 0.000 0.492 518 K N -1.452 118.900 120.400 -0.079 0.000 2.433 518 K HA 0.719 5.041 4.320 0.002 0.000 0.252 518 K C -1.386 175.113 176.600 -0.170 0.000 1.015 518 K CA -0.997 55.227 56.287 -0.104 0.000 0.860 518 K CB 2.446 34.892 32.500 -0.090 0.000 1.359 518 K HN 0.308 nan 8.250 nan 0.000 0.452 519 I N 1.549 122.025 120.570 -0.156 0.000 2.448 519 I HA 0.150 4.321 4.170 0.002 0.000 0.281 519 I C -1.291 174.721 176.117 -0.175 0.000 1.027 519 I CA -0.599 60.597 61.300 -0.173 0.000 1.111 519 I CB 1.673 39.616 38.000 -0.094 0.000 1.236 519 I HN 0.673 nan 8.210 nan 0.000 0.452 520 D N 6.832 127.068 120.400 -0.274 0.000 2.458 520 D HA 0.308 4.950 4.640 0.002 0.000 0.258 520 D C -0.995 175.275 176.300 -0.050 0.000 1.134 520 D CA -0.179 53.734 54.000 -0.145 0.000 0.915 520 D CB 1.201 41.921 40.800 -0.133 0.000 1.028 520 D HN 0.096 nan 8.370 nan 0.000 0.508 521 V N 5.231 125.127 119.914 -0.029 0.000 2.276 521 V HA 0.461 4.582 4.120 0.002 0.000 0.268 521 V C 0.295 176.387 176.094 -0.002 0.000 1.032 521 V CA -0.496 61.809 62.300 0.007 0.000 0.810 521 V CB 0.574 32.363 31.823 -0.056 0.000 1.060 521 V HN 0.323 nan 8.190 nan 0.000 0.446 522 R N 1.808 122.358 120.500 0.083 0.000 2.905 522 R HA 0.947 5.288 4.340 0.002 0.000 0.260 522 R C -0.045 176.362 176.300 0.177 0.000 1.086 522 R CA -0.593 55.551 56.100 0.073 0.000 0.978 522 R CB 2.347 32.684 30.300 0.061 0.000 1.215 522 R HN 0.799 nan 8.270 nan 0.000 0.480 523 G N 0.836 109.712 108.800 0.126 0.000 2.335 523 G HA2 -0.004 3.957 3.960 0.002 0.000 0.592 523 G HA3 -0.004 3.957 3.960 0.002 0.000 0.592 523 G C -3.089 171.860 174.900 0.082 0.000 1.442 523 G CA -1.128 44.066 45.100 0.157 0.000 0.976 523 G HN 0.382 nan 8.290 nan 0.000 0.652 524 P HA 0.277 nan 4.420 nan 0.000 0.274 524 P C 1.065 178.356 177.300 -0.015 0.000 1.470 524 P CA -0.372 62.711 63.100 -0.028 0.000 1.001 524 P CB 1.198 33.071 31.700 0.289 0.000 1.332 525 L N 3.949 125.044 121.223 -0.214 0.000 2.034 525 L HA 0.070 4.411 4.340 0.002 0.000 0.203 525 L C 0.568 177.414 176.870 -0.040 0.000 1.074 525 L CA 0.698 55.506 54.840 -0.053 0.000 0.748 525 L CB -0.488 41.506 42.059 -0.108 0.000 0.905 525 L HN 0.230 nan 8.230 nan 0.000 0.439 526 F N -0.145 119.791 119.950 -0.022 0.000 2.489 526 F HA -0.204 4.324 4.527 0.002 0.000 0.203 526 F C -0.205 175.536 175.800 -0.097 0.000 1.030 526 F CA 0.063 58.035 58.000 -0.046 0.000 0.877 526 F CB -0.892 38.101 39.000 -0.011 0.000 0.855 526 F HN -0.023 nan 8.300 nan 0.000 0.832 527 V N 1.491 121.351 119.914 -0.090 0.000 2.709 527 V HA 0.836 4.957 4.120 0.002 0.000 0.308 527 V C -0.167 175.831 176.094 -0.160 0.000 1.062 527 V CA 0.003 62.194 62.300 -0.182 0.000 0.901 527 V CB 2.601 34.185 31.823 -0.399 0.000 1.003 527 V HN 0.330 nan 8.190 nan 0.000 0.425 528 T N 5.151 119.723 114.554 0.030 0.000 2.893 528 T HA 0.743 5.095 4.350 0.002 0.000 0.291 528 T C -1.064 173.780 174.700 0.240 0.000 1.028 528 T CA -0.529 61.667 62.100 0.159 0.000 0.995 528 T CB 1.785 70.737 68.868 0.140 0.000 1.051 528 T HN 0.642 nan 8.240 nan 0.000 0.470 529 V N 2.855 122.951 119.914 0.303 0.000 2.623 529 V HA 0.505 4.626 4.120 0.002 0.000 0.304 529 V C -0.596 175.621 176.094 0.204 0.000 1.054 529 V CA -0.884 61.576 62.300 0.267 0.000 0.882 529 V CB 2.017 34.012 31.823 0.288 0.000 1.002 529 V HN 0.740 nan 8.190 nan 0.000 0.424 530 K N 2.935 123.465 120.400 0.217 0.000 2.316 530 K HA 0.907 5.229 4.320 0.002 0.000 0.251 530 K C -0.672 176.073 176.600 0.241 0.000 0.934 530 K CA -0.549 55.860 56.287 0.204 0.000 0.802 530 K CB 2.642 35.260 32.500 0.196 0.000 1.171 530 K HN 0.801 nan 8.250 nan 0.000 0.426 531 A N 2.250 125.175 122.820 0.175 0.000 2.435 531 A HA 0.513 4.835 4.320 0.002 0.000 0.304 531 A C -1.310 176.363 177.584 0.149 0.000 1.064 531 A CA -0.799 51.327 52.037 0.150 0.000 0.727 531 A CB 1.227 20.271 19.000 0.073 0.000 1.284 531 A HN 0.621 nan 8.150 nan 0.000 0.415 532 E N 2.257 122.552 120.200 0.158 0.000 2.235 532 E HA 0.376 4.727 4.350 0.002 0.000 0.252 532 E C -0.992 175.662 176.600 0.091 0.000 0.886 532 E CA -0.136 56.343 56.400 0.132 0.000 0.767 532 E CB 1.567 31.377 29.700 0.183 0.000 1.205 532 E HN 0.681 nan 8.360 nan 0.000 0.421 533 I N -0.689 119.921 120.570 0.066 0.000 2.362 533 I HA 0.502 4.673 4.170 0.002 0.000 0.289 533 I C -0.005 176.137 176.117 0.042 0.000 0.994 533 I CA -0.737 60.594 61.300 0.052 0.000 1.158 533 I CB 1.376 39.400 38.000 0.041 0.000 1.315 533 I HN 0.122 nan 8.210 nan 0.000 0.451 534 E N 0.000 120.223 120.200 0.038 0.000 2.725 534 E HA 0.000 4.351 4.350 0.002 0.000 0.291 534 E CA 0.000 56.418 56.400 0.030 0.000 0.976 534 E CB 0.000 29.717 29.700 0.028 0.000 0.812 534 E HN 0.000 nan 8.360 nan 0.000 0.440