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 2du6_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 NVRVYVVNEN 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 1.095 121.461 120.400 -0.057 0.000 2.295 2 K HA 0.668 4.990 4.320 0.003 0.000 0.270 2 K C -1.117 175.456 176.600 -0.044 0.000 1.011 2 K CA -0.336 55.849 56.287 -0.169 0.000 0.953 2 K CB 0.470 32.877 32.500 -0.155 0.000 0.956 2 K HN 0.567 nan 8.250 nan 0.000 0.477 3 F N -1.077 118.881 119.950 0.014 0.000 2.746 3 F HA 0.502 5.030 4.527 0.003 0.000 0.378 3 F C -0.794 175.057 175.800 0.084 0.000 1.165 3 F CA -1.800 56.238 58.000 0.063 0.000 1.089 3 F CB 0.287 39.302 39.000 0.024 0.000 1.439 3 F HN 0.466 nan 8.300 nan 0.000 0.516 4 D N 0.579 121.383 120.400 0.674 0.000 2.392 4 D HA 0.432 5.073 4.640 0.003 0.000 0.228 4 D C -2.100 174.501 176.300 0.502 0.000 1.074 4 D CA -2.595 51.668 54.000 0.438 0.000 0.838 4 D CB 1.743 42.692 40.800 0.249 0.000 1.067 4 D HN 0.095 nan 8.370 nan 0.000 0.511 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 1.292 178.711 177.300 0.198 0.000 1.153 5 P CA 1.166 64.483 63.100 0.360 0.000 0.858 5 P CB 0.438 32.292 31.700 0.256 0.000 0.789 6 Q N -0.209 119.683 119.800 0.153 0.000 1.917 6 Q HA -0.236 4.106 4.340 0.003 0.000 0.205 6 Q C 2.117 178.164 176.000 0.078 0.000 0.988 6 Q CA 1.753 57.612 55.803 0.094 0.000 0.851 6 Q CB -0.358 28.424 28.738 0.073 0.000 0.916 6 Q HN -0.130 nan 8.270 nan 0.000 0.424 7 K N 0.001 120.445 120.400 0.074 0.000 2.030 7 K HA -0.245 4.076 4.320 0.003 0.000 0.222 7 K C 1.840 178.419 176.600 -0.034 0.000 1.056 7 K CA 2.135 58.430 56.287 0.014 0.000 0.957 7 K CB -0.879 31.628 32.500 0.011 0.000 0.727 7 K HN 0.323 nan 8.250 nan 0.000 0.452 8 Y N 0.145 120.408 120.300 -0.062 0.000 2.556 8 Y HA -0.170 4.382 4.550 0.003 0.000 0.290 8 Y C 2.380 178.223 175.900 -0.094 0.000 1.149 8 Y CA 1.487 59.505 58.100 -0.137 0.000 1.329 8 Y CB 0.022 38.251 38.460 -0.384 0.000 0.975 8 Y HN 0.121 nan 8.280 nan 0.000 0.561 9 R N 0.369 120.910 120.500 0.069 0.000 2.142 9 R HA -0.041 4.301 4.340 0.003 0.000 0.204 9 R C 1.968 178.272 176.300 0.006 0.000 1.059 9 R CA 1.004 57.125 56.100 0.035 0.000 1.055 9 R CB -0.008 30.318 30.300 0.044 0.000 0.976 9 R HN 0.481 nan 8.270 nan 0.000 0.483 10 E N 0.600 120.802 120.200 0.003 0.000 2.358 10 E HA -0.140 4.212 4.350 0.003 0.000 0.195 10 E C 1.744 178.335 176.600 -0.015 0.000 1.010 10 E CA 0.569 56.966 56.400 -0.006 0.000 0.856 10 E CB 0.006 29.704 29.700 -0.002 0.000 0.795 10 E HN 0.293 nan 8.360 nan 0.000 0.504 11 L N 0.766 121.970 121.223 -0.031 0.000 2.253 11 L HA 0.281 4.623 4.340 0.003 0.000 0.205 11 L C 2.278 179.151 176.870 0.006 0.000 1.078 11 L CA 1.512 56.328 54.840 -0.039 0.000 0.805 11 L CB -0.148 41.844 42.059 -0.112 0.000 0.963 11 L HN 0.093 nan 8.230 nan 0.000 0.459 12 A N -0.908 121.925 122.820 0.021 0.000 1.970 12 A HA -0.091 4.231 4.320 0.003 0.000 0.216 12 A C 2.220 179.803 177.584 -0.002 0.000 1.170 12 A CA 1.133 53.207 52.037 0.061 0.000 0.645 12 A CB -0.570 18.451 19.000 0.036 0.000 0.816 12 A HN 0.483 nan 8.150 nan 0.000 0.447 13 E N 0.517 120.703 120.200 -0.023 0.000 2.110 13 E HA -0.189 4.163 4.350 0.003 0.000 0.193 13 E C 1.491 178.088 176.600 -0.005 0.000 0.988 13 E CA 1.138 57.519 56.400 -0.033 0.000 0.804 13 E CB -0.002 29.683 29.700 -0.025 0.000 0.745 13 E HN 0.463 nan 8.360 nan 0.000 0.458 14 K N 0.402 120.809 120.400 0.011 0.000 2.017 14 K HA -0.020 4.302 4.320 0.003 0.000 0.207 14 K C 0.777 177.405 176.600 0.045 0.000 1.035 14 K CA 0.495 56.794 56.287 0.019 0.000 0.947 14 K CB -0.553 31.954 32.500 0.012 0.000 0.749 14 K HN -0.013 nan 8.250 nan 0.000 0.443 15 D N 0.558 120.993 120.400 0.058 0.000 2.454 15 D HA 0.131 4.772 4.640 0.003 0.000 0.225 15 D C 0.265 176.672 176.300 0.179 0.000 1.081 15 D CA -0.411 53.643 54.000 0.089 0.000 0.864 15 D CB 0.228 41.059 40.800 0.053 0.000 1.040 15 D HN 0.021 nan 8.370 nan 0.000 0.517 16 F N 3.132 123.084 119.950 0.005 0.000 2.012 16 F HA -0.126 4.402 4.527 0.003 0.000 0.289 16 F C 1.843 177.676 175.800 0.056 0.000 1.185 16 F CA 0.268 58.279 58.000 0.019 0.000 1.149 16 F CB 0.276 39.263 39.000 -0.022 0.000 0.994 16 F HN 0.246 nan 8.300 nan 0.000 0.481 17 E N 0.909 120.975 120.200 -0.223 0.000 2.277 17 E HA -0.357 3.994 4.350 0.003 0.000 0.216 17 E C 1.959 178.578 176.600 0.033 0.000 1.068 17 E CA 1.497 57.728 56.400 -0.282 0.000 0.866 17 E CB -0.888 28.686 29.700 -0.210 0.000 0.749 17 E HN 0.558 nan 8.360 nan 0.000 0.465 18 A N 0.858 123.725 122.820 0.079 0.000 1.930 18 A HA 0.036 4.357 4.320 0.003 0.000 0.217 18 A C 2.410 180.071 177.584 0.129 0.000 1.175 18 A CA 1.886 53.976 52.037 0.089 0.000 0.627 18 A CB -0.390 18.643 19.000 0.055 0.000 0.815 18 A HN 0.294 nan 8.150 nan 0.000 0.443 19 A N -1.472 121.470 122.820 0.204 0.000 1.897 19 A HA -0.050 4.272 4.320 0.003 0.000 0.215 19 A C 1.883 179.707 177.584 0.401 0.000 1.181 19 A CA 1.372 53.555 52.037 0.244 0.000 0.620 19 A CB -0.855 18.329 19.000 0.305 0.000 0.821 19 A HN 0.743 nan 8.150 nan 0.000 0.443 20 W N 0.954 122.368 121.300 0.189 0.000 2.277 20 W HA -0.280 4.382 4.660 0.003 0.000 0.330 20 W C 2.268 178.828 176.519 0.068 0.000 1.263 20 W CA 2.543 59.952 57.345 0.106 0.000 1.211 20 W CB -0.438 28.919 29.460 -0.171 0.000 1.167 20 W HN 0.294 nan 8.180 nan 0.000 0.459 21 K N 0.117 120.641 120.400 0.206 0.000 2.442 21 K HA -0.185 4.137 4.320 0.003 0.000 0.200 21 K C 1.733 178.337 176.600 0.007 0.000 1.045 21 K CA 1.451 57.740 56.287 0.003 0.000 0.937 21 K CB -0.389 32.169 32.500 0.096 0.000 0.757 21 K HN 0.206 nan 8.250 nan 0.000 0.474 22 A N 0.364 123.244 122.820 0.100 0.000 2.021 22 A HA 0.094 4.416 4.320 0.003 0.000 0.216 22 A C 2.241 179.946 177.584 0.200 0.000 1.163 22 A CA 0.976 53.101 52.037 0.145 0.000 0.676 22 A CB -0.673 18.411 19.000 0.140 0.000 0.818 22 A HN 0.491 nan 8.150 nan 0.000 0.453 23 G N 0.691 109.562 108.800 0.118 0.000 2.513 23 G HA2 -0.338 3.624 3.960 0.003 0.000 0.219 23 G HA3 -0.338 3.624 3.960 0.003 0.000 0.219 23 G C 1.503 176.374 174.900 -0.048 0.000 1.160 23 G CA 1.252 46.316 45.100 -0.060 0.000 0.767 23 G HN 0.579 nan 8.290 nan 0.000 0.571 24 K N 0.944 121.300 120.400 -0.072 0.000 2.385 24 K HA -0.219 4.103 4.320 0.003 0.000 0.202 24 K C 2.369 178.973 176.600 0.007 0.000 1.044 24 K CA 1.514 57.770 56.287 -0.051 0.000 0.933 24 K CB -0.141 32.321 32.500 -0.062 0.000 0.744 24 K HN 0.809 nan 8.250 nan 0.000 0.479 25 E N 1.054 121.285 120.200 0.052 0.000 2.208 25 E HA -0.156 4.195 4.350 0.003 0.000 0.193 25 E C 1.853 178.504 176.600 0.086 0.000 0.988 25 E CA 0.994 57.444 56.400 0.084 0.000 0.828 25 E CB -0.401 29.384 29.700 0.141 0.000 0.763 25 E HN 0.597 nan 8.360 nan 0.000 0.478 26 I N -0.910 119.705 120.570 0.075 0.000 3.419 26 I HA 0.137 4.309 4.170 0.003 0.000 0.286 26 I C 0.960 177.106 176.117 0.049 0.000 1.268 26 I CA -0.324 61.030 61.300 0.090 0.000 1.414 26 I CB -0.088 38.005 38.000 0.155 0.000 1.074 26 I HN -0.073 nan 8.210 nan 0.000 0.457 27 L N 1.928 123.168 121.223 0.028 0.000 2.456 27 L HA 0.450 4.791 4.340 0.003 0.000 0.246 27 L C 0.576 177.461 176.870 0.024 0.000 1.238 27 L CA -0.361 54.489 54.840 0.017 0.000 0.826 27 L CB 0.084 42.145 42.059 0.003 0.000 1.150 27 L HN 0.227 nan 8.230 nan 0.000 0.514 28 A N -0.003 122.831 122.820 0.022 0.000 2.342 28 A HA 0.430 4.752 4.320 0.003 0.000 0.323 28 A C -0.677 176.924 177.584 0.029 0.000 1.125 28 A CA -0.582 51.470 52.037 0.025 0.000 0.785 28 A CB 0.710 19.723 19.000 0.022 0.000 1.221 28 A HN 0.704 nan 8.150 nan 0.000 0.463 29 E N 2.416 122.635 120.200 0.032 0.000 2.052 29 E HA 0.207 4.558 4.350 0.003 0.000 0.283 29 E C -0.404 176.218 176.600 0.036 0.000 1.071 29 E CA -0.548 55.875 56.400 0.038 0.000 0.851 29 E CB 0.657 30.383 29.700 0.043 0.000 1.066 29 E HN 0.387 nan 8.360 nan 0.000 0.396 30 R N 1.646 122.169 120.500 0.037 0.000 2.441 30 R HA 0.141 4.482 4.340 0.003 0.000 0.284 30 R C 0.920 177.238 176.300 0.030 0.000 1.070 30 R CA -0.256 55.861 56.100 0.029 0.000 1.047 30 R CB 0.996 31.313 30.300 0.029 0.000 1.016 30 R HN 0.610 nan 8.270 nan 0.000 0.477 31 S N 3.590 119.294 115.700 0.007 0.000 2.278 31 S HA 0.134 4.606 4.470 0.003 0.000 0.218 31 S C -1.309 173.252 174.600 -0.065 0.000 1.345 31 S CA -0.232 57.959 58.200 -0.014 0.000 1.006 31 S CB -0.201 62.974 63.200 -0.042 0.000 0.811 31 S HN 0.495 nan 8.310 nan 0.000 0.459 32 P HA 0.224 nan 4.420 nan 0.000 0.233 32 P C 0.105 177.307 177.300 -0.162 0.000 1.157 32 P CA 0.439 63.379 63.100 -0.267 0.000 0.876 32 P CB 0.050 31.323 31.700 -0.711 0.000 0.947 33 N N 0.573 119.184 118.700 -0.149 0.000 2.362 33 N HA 0.040 4.781 4.740 0.003 0.000 0.204 33 N C 0.773 176.240 175.510 -0.072 0.000 1.166 33 N CA 0.377 53.361 53.050 -0.110 0.000 0.831 33 N CB 0.146 38.571 38.487 -0.103 0.000 1.008 33 N HN 0.388 nan 8.380 nan 0.000 0.472 34 E N -0.030 120.138 120.200 -0.052 0.000 2.548 34 E HA 0.171 4.523 4.350 0.003 0.000 0.206 34 E C -0.520 176.085 176.600 0.008 0.000 1.005 34 E CA -0.124 56.263 56.400 -0.022 0.000 0.951 34 E CB 0.585 30.276 29.700 -0.014 0.000 1.035 34 E HN 0.062 nan 8.360 nan 0.000 0.470 35 L N 0.095 121.323 121.223 0.008 0.000 2.313 35 L HA 0.319 4.660 4.340 0.003 0.000 0.268 35 L C -0.347 176.569 176.870 0.077 0.000 1.010 35 L CA -0.931 53.944 54.840 0.058 0.000 0.814 35 L CB 0.323 42.418 42.059 0.060 0.000 1.304 35 L HN -0.005 nan 8.230 nan 0.000 0.441 36 Y N 3.294 123.605 120.300 0.018 0.000 2.346 36 Y HA 0.296 4.848 4.550 0.003 0.000 0.330 36 Y C -1.449 174.462 175.900 0.018 0.000 1.178 36 Y CA -1.070 57.044 58.100 0.023 0.000 1.331 36 Y CB 0.985 39.466 38.460 0.035 0.000 1.253 36 Y HN 0.450 nan 8.280 nan 0.000 0.529 37 P HA 0.176 nan 4.420 nan 0.000 0.249 37 P C 0.308 177.354 177.300 -0.425 0.000 1.583 37 P CA 0.199 62.694 63.100 -1.008 0.000 0.988 37 P CB 0.147 31.242 31.700 -1.009 0.000 1.530 38 R N 0.748 121.114 120.500 -0.223 0.000 2.307 38 R HA 0.091 4.432 4.340 0.003 0.000 0.199 38 R C 0.620 176.847 176.300 -0.122 0.000 1.000 38 R CA 0.446 56.454 56.100 -0.153 0.000 1.023 38 R CB 0.051 30.284 30.300 -0.112 0.000 0.908 38 R HN 0.144 nan 8.270 nan 0.000 0.473 39 V N -3.077 116.775 119.914 -0.104 0.000 2.789 39 V HA 0.955 5.077 4.120 0.003 0.000 0.311 39 V C -0.229 175.857 176.094 -0.012 0.000 1.073 39 V CA -0.643 61.627 62.300 -0.050 0.000 0.921 39 V CB 1.776 33.602 31.823 0.004 0.000 1.009 39 V HN 0.096 nan 8.190 nan 0.000 0.426 40 G N 1.588 110.383 108.800 -0.007 0.000 2.523 40 G HA2 0.639 4.600 3.960 0.003 0.000 0.291 40 G HA3 0.639 4.600 3.960 0.003 0.000 0.291 40 G C -1.938 173.000 174.900 0.062 0.000 1.450 40 G CA -0.761 44.404 45.100 0.109 0.000 0.790 40 G HN 0.640 nan 8.290 nan 0.000 0.496 41 F N 0.875 120.876 119.950 0.086 0.000 2.403 41 F HA 0.685 5.214 4.527 0.003 0.000 0.326 41 F C 1.039 176.921 175.800 0.136 0.000 1.081 41 F CA -0.192 57.865 58.000 0.096 0.000 1.041 41 F CB 2.421 41.485 39.000 0.106 0.000 1.234 41 F HN 0.538 nan 8.300 nan 0.000 0.503 42 S N 1.605 117.483 115.700 0.297 0.000 2.568 42 S HA 0.859 5.331 4.470 0.003 0.000 0.293 42 S C -1.200 173.574 174.600 0.291 0.000 1.089 42 S CA -0.694 57.616 58.200 0.182 0.000 0.945 42 S CB 1.865 65.067 63.200 0.003 0.000 1.077 42 S HN 0.507 nan 8.310 nan 0.000 0.485 43 F N -1.176 118.810 119.950 0.059 0.000 2.601 43 F HA 0.894 5.422 4.527 0.003 0.000 0.309 43 F C 0.143 175.962 175.800 0.031 0.000 1.089 43 F CA -1.129 56.900 58.000 0.049 0.000 0.940 43 F CB 0.678 39.707 39.000 0.047 0.000 1.273 43 F HN 0.868 nan 8.300 nan 0.000 0.450 44 G N 1.178 110.044 108.800 0.110 0.000 2.569 44 G HA2 0.464 4.426 3.960 0.003 0.000 0.249 44 G HA3 0.464 4.426 3.960 0.003 0.000 0.249 44 G C -1.496 173.453 174.900 0.082 0.000 1.216 44 G CA -0.733 44.382 45.100 0.025 0.000 0.845 44 G HN 0.931 nan 8.290 nan 0.000 0.568 45 K N 0.146 120.565 120.400 0.033 0.000 2.422 45 K HA 0.340 4.662 4.320 0.003 0.000 0.251 45 K C -0.116 176.540 176.600 0.094 0.000 0.933 45 K CA -0.568 55.772 56.287 0.088 0.000 0.798 45 K CB 1.818 34.342 32.500 0.040 0.000 1.238 45 K HN 0.591 nan 8.250 nan 0.000 0.428 46 E N 1.166 121.437 120.200 0.118 0.000 2.345 46 E HA 0.062 4.414 4.350 0.003 0.000 0.259 46 E C -0.901 175.769 176.600 0.116 0.000 1.117 46 E CA -0.622 55.848 56.400 0.117 0.000 0.913 46 E CB 0.684 30.444 29.700 0.101 0.000 1.057 46 E HN 0.439 nan 8.360 nan 0.000 0.432 47 H N 2.195 121.273 119.070 0.014 0.000 2.517 47 H HA 0.133 4.691 4.556 0.003 0.000 0.317 47 H C -1.779 173.385 175.328 -0.273 0.000 1.080 47 H CA -2.179 53.807 56.048 -0.103 0.000 1.301 47 H CB 1.155 30.846 29.762 -0.118 0.000 1.425 47 H HN 0.228 nan 8.280 nan 0.000 0.471 48 P HA -0.295 nan 4.420 nan 0.000 0.217 48 P C 1.727 178.429 177.300 -0.996 0.000 1.158 48 P CA 1.262 63.667 63.100 -1.159 0.000 0.887 48 P CB 0.568 31.702 31.700 -0.943 0.000 0.792 49 L N -1.433 119.150 121.223 -1.067 0.000 1.955 49 L HA -0.165 4.176 4.340 0.003 0.000 0.213 49 L C 2.882 179.429 176.870 -0.538 0.000 1.072 49 L CA 1.982 56.403 54.840 -0.698 0.000 0.755 49 L CB -0.893 40.784 42.059 -0.637 0.000 0.888 49 L HN -0.111 nan 8.230 nan 0.000 0.432 50 F N -0.295 119.501 119.950 -0.257 0.000 2.202 50 F HA -0.266 4.262 4.527 0.003 0.000 0.301 50 F C 2.565 178.246 175.800 -0.198 0.000 1.082 50 F CA 0.628 58.491 58.000 -0.227 0.000 1.313 50 F CB -0.456 38.474 39.000 -0.116 0.000 1.024 50 F HN 0.223 nan 8.300 nan 0.000 0.495 51 A N 0.352 123.118 122.820 -0.089 0.000 1.841 51 A HA -0.214 4.108 4.320 0.003 0.000 0.216 51 A C 2.198 179.744 177.584 -0.064 0.000 1.199 51 A CA 2.440 54.416 52.037 -0.102 0.000 0.621 51 A CB -1.369 17.453 19.000 -0.296 0.000 0.835 51 A HN 0.319 nan 8.150 nan 0.000 0.445 52 T N 0.905 115.357 114.554 -0.170 0.000 2.699 52 T HA -0.154 4.198 4.350 0.003 0.000 0.268 52 T C 1.775 176.484 174.700 0.015 0.000 1.036 52 T CA 1.539 63.625 62.100 -0.024 0.000 1.147 52 T CB -0.423 68.375 68.868 -0.116 0.000 0.862 52 T HN 0.346 nan 8.240 nan 0.000 0.446 53 I N 1.431 121.964 120.570 -0.063 0.000 2.264 53 I HA -0.177 3.995 4.170 0.003 0.000 0.248 53 I C 2.627 178.792 176.117 0.080 0.000 1.111 53 I CA 1.469 62.764 61.300 -0.009 0.000 1.382 53 I CB -1.229 36.733 38.000 -0.062 0.000 1.060 53 I HN 0.272 nan 8.210 nan 0.000 0.418 54 Q N 1.574 121.417 119.800 0.071 0.000 2.016 54 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 54 Q C 2.371 178.425 176.000 0.089 0.000 0.978 54 Q CA 1.594 57.447 55.803 0.083 0.000 0.833 54 Q CB -0.155 28.620 28.738 0.063 0.000 0.895 54 Q HN 0.328 nan 8.270 nan 0.000 0.427 55 R N -0.115 120.446 120.500 0.102 0.000 2.094 55 R HA -0.174 4.167 4.340 0.003 0.000 0.239 55 R C 2.193 178.587 176.300 0.157 0.000 1.137 55 R CA 1.407 57.563 56.100 0.092 0.000 0.943 55 R CB -1.160 29.244 30.300 0.173 0.000 0.850 55 R HN 0.275 nan 8.270 nan 0.000 0.433 56 L N 1.563 122.949 121.223 0.271 0.000 2.013 56 L HA -0.210 4.132 4.340 0.003 0.000 0.212 56 L C 2.600 179.527 176.870 0.095 0.000 1.073 56 L CA 1.733 56.710 54.840 0.228 0.000 0.753 56 L CB -0.731 41.400 42.059 0.120 0.000 0.890 56 L HN 0.154 nan 8.230 nan 0.000 0.432 57 R N -0.561 120.013 120.500 0.124 0.000 2.103 57 R HA -0.218 4.124 4.340 0.003 0.000 0.234 57 R C 2.044 178.304 176.300 -0.067 0.000 1.132 57 R CA 1.866 58.013 56.100 0.078 0.000 0.925 57 R CB -0.665 29.761 30.300 0.210 0.000 0.842 57 R HN 0.470 nan 8.270 nan 0.000 0.430 58 E N 0.679 120.878 120.200 -0.002 0.000 2.048 58 E HA -0.291 4.061 4.350 0.003 0.000 0.202 58 E C 2.136 178.680 176.600 -0.094 0.000 1.021 58 E CA 1.515 57.895 56.400 -0.033 0.000 0.825 58 E CB -0.348 29.332 29.700 -0.033 0.000 0.756 58 E HN 0.422 nan 8.360 nan 0.000 0.454 59 A N 0.921 123.669 122.820 -0.120 0.000 1.882 59 A HA -0.292 4.030 4.320 0.003 0.000 0.220 59 A C 2.047 179.504 177.584 -0.212 0.000 1.253 59 A CA 2.174 54.108 52.037 -0.172 0.000 0.664 59 A CB -1.287 17.669 19.000 -0.074 0.000 0.838 59 A HN 0.313 nan 8.150 nan 0.000 0.460 60 Y N -0.400 119.701 120.300 -0.331 0.000 2.030 60 Y HA -0.209 4.343 4.550 0.003 0.000 0.274 60 Y C 2.362 178.058 175.900 -0.340 0.000 1.153 60 Y CA 1.887 59.672 58.100 -0.525 0.000 1.115 60 Y CB -0.986 36.839 38.460 -1.059 0.000 0.969 60 Y HN 0.233 nan 8.280 nan 0.000 0.488 61 L N -0.885 120.239 121.223 -0.165 0.000 2.089 61 L HA -0.313 4.028 4.340 0.003 0.000 0.213 61 L C 2.205 179.113 176.870 0.062 0.000 1.079 61 L CA 1.852 56.718 54.840 0.043 0.000 0.758 61 L CB -0.786 41.318 42.059 0.076 0.000 0.891 61 L HN 0.059 nan 8.230 nan 0.000 0.433 62 S N -0.373 115.327 115.700 0.000 0.000 2.595 62 S HA 0.047 4.519 4.470 0.003 0.000 0.235 62 S C 1.362 175.977 174.600 0.025 0.000 0.974 62 S CA 0.886 59.086 58.200 0.001 0.000 0.942 62 S CB -0.310 62.864 63.200 -0.044 0.000 0.766 62 S HN 0.595 nan 8.310 nan 0.000 0.536 63 I N -3.810 116.800 120.570 0.067 0.000 3.817 63 I HA 0.571 4.743 4.170 0.003 0.000 0.325 63 I C 0.904 177.198 176.117 0.294 0.000 1.550 63 I CA -0.005 61.367 61.300 0.120 0.000 1.100 63 I CB 0.156 38.180 38.000 0.040 0.000 1.216 63 I HN 0.187 nan 8.210 nan 0.000 0.481 64 G N 1.400 110.355 108.800 0.258 0.000 2.284 64 G HA2 -0.258 3.704 3.960 0.003 0.000 0.230 64 G HA3 -0.258 3.704 3.960 0.003 0.000 0.230 64 G C -0.069 174.983 174.900 0.253 0.000 1.021 64 G CA -0.241 44.994 45.100 0.225 0.000 0.619 64 G HN 0.284 nan 8.290 nan 0.000 0.510 65 F N 3.040 123.053 119.950 0.105 0.000 2.538 65 F HA 0.560 5.089 4.527 0.003 0.000 0.371 65 F C 1.074 177.083 175.800 0.348 0.000 1.087 65 F CA -0.172 57.939 58.000 0.185 0.000 1.250 65 F CB 1.183 40.298 39.000 0.192 0.000 1.110 65 F HN 0.043 nan 8.300 nan 0.000 0.570 66 S N 2.054 117.968 115.700 0.356 0.000 2.541 66 S HA 0.234 4.706 4.470 0.003 0.000 0.283 66 S C -0.202 174.409 174.600 0.019 0.000 1.196 66 S CA -0.995 57.354 58.200 0.250 0.000 1.062 66 S CB 1.233 64.483 63.200 0.084 0.000 1.009 66 S HN 0.601 nan 8.310 nan 0.000 0.502 67 E N 1.045 121.116 120.200 -0.216 0.000 2.398 67 E HA 0.414 4.766 4.350 0.003 0.000 0.263 67 E C -1.128 175.226 176.600 -0.410 0.000 1.046 67 E CA -0.071 55.835 56.400 -0.823 0.000 0.908 67 E CB 0.630 30.020 29.700 -0.517 0.000 0.963 67 E HN 0.320 nan 8.360 nan 0.000 0.431 68 V N 3.731 123.387 119.914 -0.430 0.000 3.147 68 V HA 0.237 4.358 4.120 0.003 0.000 0.299 68 V C -1.235 174.713 176.094 -0.244 0.000 1.302 68 V CA -0.799 61.365 62.300 -0.227 0.000 1.015 68 V CB 2.533 34.296 31.823 -0.101 0.000 1.086 68 V HN 0.448 nan 8.190 nan 0.000 0.437 69 V N 5.159 124.953 119.914 -0.200 0.000 2.370 69 V HA 0.559 4.681 4.120 0.003 0.000 0.283 69 V C -0.024 175.919 176.094 -0.251 0.000 1.023 69 V CA -0.736 61.439 62.300 -0.208 0.000 0.857 69 V CB 1.626 33.361 31.823 -0.147 0.000 0.985 69 V HN 0.850 nan 8.190 nan 0.000 0.443 70 N N 4.467 122.966 118.700 -0.336 0.000 2.477 70 N HA 0.512 5.254 4.740 0.003 0.000 0.284 70 N C -2.642 172.704 175.510 -0.273 0.000 1.182 70 N CA -1.612 51.210 53.050 -0.381 0.000 0.949 70 N CB 1.276 39.366 38.487 -0.662 0.000 1.204 70 N HN 0.337 nan 8.380 nan 0.000 0.526 71 P HA 0.100 nan 4.420 nan 0.000 0.266 71 P C 0.647 177.846 177.300 -0.169 0.000 1.215 71 P CA 0.058 63.050 63.100 -0.180 0.000 0.763 71 P CB 0.798 32.394 31.700 -0.172 0.000 0.806 72 L N 4.043 125.184 121.223 -0.137 0.000 2.121 72 L HA 0.199 4.541 4.340 0.003 0.000 0.200 72 L C 0.750 177.545 176.870 -0.125 0.000 1.077 72 L CA 0.629 55.397 54.840 -0.120 0.000 0.766 72 L CB 0.133 42.132 42.059 -0.099 0.000 0.931 72 L HN 0.246 nan 8.230 nan 0.000 0.452 73 I N 1.674 122.169 120.570 -0.125 0.000 2.337 73 I HA 0.175 4.347 4.170 0.003 0.000 0.291 73 I C -0.541 175.534 176.117 -0.069 0.000 1.046 73 I CA -0.411 60.817 61.300 -0.120 0.000 1.324 73 I CB 1.003 38.934 38.000 -0.114 0.000 1.409 73 I HN -0.047 nan 8.210 nan 0.000 0.494 74 V N 2.668 122.554 119.914 -0.046 0.000 3.078 74 V HA 0.509 4.631 4.120 0.003 0.000 0.311 74 V C -0.342 175.810 176.094 0.096 0.000 1.138 74 V CA -1.024 61.299 62.300 0.039 0.000 1.007 74 V CB 2.057 33.893 31.823 0.021 0.000 1.045 74 V HN 0.486 nan 8.190 nan 0.000 0.432 75 E N 2.640 122.971 120.200 0.217 0.000 2.299 75 E HA 0.074 4.426 4.350 0.003 0.000 0.272 75 E C 0.381 177.057 176.600 0.126 0.000 1.043 75 E CA 0.367 56.847 56.400 0.133 0.000 0.895 75 E CB 1.317 31.059 29.700 0.071 0.000 1.011 75 E HN 0.958 nan 8.360 nan 0.000 0.432 76 D N 2.335 122.774 120.400 0.064 0.000 2.357 76 D HA -0.186 4.456 4.640 0.003 0.000 0.216 76 D C 1.611 177.941 176.300 0.049 0.000 0.973 76 D CA 0.923 54.953 54.000 0.051 0.000 0.912 76 D CB -0.541 40.309 40.800 0.082 0.000 0.900 76 D HN 0.311 nan 8.370 nan 0.000 0.501 77 V N -0.982 118.922 119.914 -0.016 0.000 2.568 77 V HA -0.274 3.847 4.120 0.003 0.000 0.253 77 V C 2.117 178.146 176.094 -0.108 0.000 1.072 77 V CA 1.510 63.750 62.300 -0.099 0.000 1.084 77 V CB -0.699 31.000 31.823 -0.206 0.000 0.676 77 V HN 0.207 nan 8.190 nan 0.000 0.469 78 H N 0.283 119.403 119.070 0.084 0.000 2.326 78 H HA 0.004 4.562 4.556 0.003 0.000 0.301 78 H C 2.544 177.966 175.328 0.156 0.000 1.081 78 H CA 2.016 58.160 56.048 0.160 0.000 1.334 78 H CB -0.234 29.652 29.762 0.208 0.000 1.385 78 H HN 0.474 nan 8.280 nan 0.000 0.504 79 V N 1.538 121.601 119.914 0.247 0.000 2.255 79 V HA -0.256 3.866 4.120 0.003 0.000 0.247 79 V C 2.190 178.440 176.094 0.260 0.000 1.051 79 V CA 1.836 64.282 62.300 0.243 0.000 1.018 79 V CB -0.408 31.468 31.823 0.089 0.000 0.641 79 V HN 0.348 nan 8.190 nan 0.000 0.445 80 K N -0.170 120.314 120.400 0.140 0.000 2.442 80 K HA -0.156 4.165 4.320 0.003 0.000 0.199 80 K C 1.903 178.564 176.600 0.101 0.000 1.044 80 K CA 0.995 57.350 56.287 0.112 0.000 0.941 80 K CB -0.147 32.383 32.500 0.049 0.000 0.759 80 K HN 0.464 nan 8.250 nan 0.000 0.472 81 K N 0.042 120.499 120.400 0.096 0.000 2.361 81 K HA 0.010 4.332 4.320 0.003 0.000 0.194 81 K C 1.240 177.845 176.600 0.009 0.000 1.032 81 K CA 0.425 56.732 56.287 0.034 0.000 1.048 81 K CB 0.474 32.977 32.500 0.004 0.000 0.842 81 K HN 0.086 nan 8.250 nan 0.000 0.526 82 Q N -1.113 118.723 119.800 0.061 0.000 2.247 82 Q HA 0.177 4.518 4.340 0.003 0.000 0.211 82 Q C 0.014 175.912 176.000 -0.170 0.000 0.861 82 Q CA 0.191 55.911 55.803 -0.138 0.000 0.949 82 Q CB 0.616 29.241 28.738 -0.188 0.000 1.115 82 Q HN 0.146 nan 8.270 nan 0.000 0.507 83 F N -2.056 117.934 119.950 0.066 0.000 2.915 83 F HA 0.303 4.832 4.527 0.003 0.000 0.347 83 F C 1.500 177.339 175.800 0.065 0.000 1.104 83 F CA 0.198 58.261 58.000 0.105 0.000 1.126 83 F CB 0.803 39.872 39.000 0.115 0.000 1.145 83 F HN 0.099 nan 8.300 nan 0.000 0.541 84 G N 1.499 110.413 108.800 0.189 0.000 3.434 84 G HA2 -0.473 3.488 3.960 0.003 0.000 0.343 84 G HA3 -0.473 3.488 3.960 0.003 0.000 0.343 84 G C 1.446 176.415 174.900 0.114 0.000 1.240 84 G CA 1.542 46.709 45.100 0.112 0.000 0.996 84 G HN 0.259 nan 8.290 nan 0.000 0.650 85 R N 0.368 120.938 120.500 0.117 0.000 2.103 85 R HA 0.330 4.672 4.340 0.003 0.000 0.212 85 R C 2.291 178.652 176.300 0.103 0.000 1.107 85 R CA 1.238 57.392 56.100 0.090 0.000 1.025 85 R CB -0.723 29.619 30.300 0.070 0.000 0.929 85 R HN 0.647 nan 8.270 nan 0.000 0.456 86 E N 1.025 121.316 120.200 0.152 0.000 2.533 86 E HA -0.101 4.251 4.350 0.003 0.000 0.203 86 E C 1.219 177.858 176.600 0.065 0.000 1.101 86 E CA 0.469 56.955 56.400 0.144 0.000 0.894 86 E CB 0.013 29.857 29.700 0.240 0.000 0.843 86 E HN 0.366 nan 8.360 nan 0.000 0.552 87 A N 0.937 123.803 122.820 0.077 0.000 1.849 87 A HA -0.234 4.087 4.320 0.003 0.000 0.217 87 A C 2.050 179.555 177.584 -0.132 0.000 1.202 87 A CA 1.444 53.447 52.037 -0.056 0.000 0.629 87 A CB -0.796 18.234 19.000 0.050 0.000 0.834 87 A HN 0.399 nan 8.150 nan 0.000 0.447 88 L N -0.770 120.425 121.223 -0.047 0.000 2.010 88 L HA -0.356 3.985 4.340 0.003 0.000 0.219 88 L C 3.083 179.910 176.870 -0.071 0.000 1.077 88 L CA 1.539 56.354 54.840 -0.041 0.000 0.773 88 L CB -0.834 41.216 42.059 -0.015 0.000 0.892 88 L HN 0.505 nan 8.230 nan 0.000 0.436 89 A N -0.585 122.193 122.820 -0.070 0.000 2.009 89 A HA -0.207 4.114 4.320 0.003 0.000 0.222 89 A C 2.263 179.776 177.584 -0.119 0.000 1.175 89 A CA 2.418 54.414 52.037 -0.068 0.000 0.651 89 A CB -0.831 18.148 19.000 -0.035 0.000 0.815 89 A HN 0.286 nan 8.150 nan 0.000 0.459 90 V N -0.861 118.913 119.914 -0.232 0.000 2.300 90 V HA -0.135 3.987 4.120 0.003 0.000 0.241 90 V C 2.216 178.200 176.094 -0.184 0.000 1.034 90 V CA 1.501 63.627 62.300 -0.291 0.000 1.021 90 V CB -0.826 30.627 31.823 -0.618 0.000 0.662 90 V HN 0.469 nan 8.190 nan 0.000 0.458 91 L N 0.637 121.770 121.223 -0.150 0.000 2.563 91 L HA -0.219 4.123 4.340 0.003 0.000 0.230 91 L C 1.912 178.784 176.870 0.003 0.000 1.162 91 L CA 1.661 56.469 54.840 -0.053 0.000 0.812 91 L CB -1.006 41.087 42.059 0.057 0.000 0.935 91 L HN 0.385 nan 8.230 nan 0.000 0.451 92 D N -0.114 120.261 120.400 -0.042 0.000 2.183 92 D HA -0.092 4.550 4.640 0.003 0.000 0.205 92 D C 1.996 178.240 176.300 -0.092 0.000 0.962 92 D CA 0.870 54.843 54.000 -0.045 0.000 0.849 92 D CB 0.066 40.839 40.800 -0.045 0.000 0.978 92 D HN 0.509 nan 8.370 nan 0.000 0.488 93 R N -0.064 120.381 120.500 -0.092 0.000 2.320 93 R HA 0.190 4.531 4.340 0.003 0.000 0.211 93 R C 0.347 176.585 176.300 -0.104 0.000 0.931 93 R CA -0.011 56.034 56.100 -0.091 0.000 1.071 93 R CB -0.337 29.940 30.300 -0.038 0.000 1.025 93 R HN -0.030 nan 8.270 nan 0.000 0.495 94 C N 0.088 119.302 119.300 -0.143 0.000 2.407 94 C HA 0.603 5.064 4.460 0.003 0.000 0.366 94 C C -0.487 174.361 174.990 -0.238 0.000 1.213 94 C CA -0.725 58.224 59.018 -0.116 0.000 2.011 94 C CB 0.803 28.432 27.740 -0.186 0.000 2.306 94 C HN 0.302 nan 8.230 nan 0.000 0.527 95 F N 0.214 120.067 119.950 -0.162 0.000 2.480 95 F HA 0.537 5.066 4.527 0.003 0.000 0.329 95 F C -0.224 175.425 175.800 -0.251 0.000 1.091 95 F CA -0.328 57.596 58.000 -0.127 0.000 0.972 95 F CB 0.753 39.684 39.000 -0.115 0.000 1.150 95 F HN 0.458 nan 8.300 nan 0.000 0.467 96 Y N 2.329 122.675 120.300 0.076 0.000 2.387 96 Y HA 0.510 5.062 4.550 0.003 0.000 0.336 96 Y C -0.610 175.298 175.900 0.014 0.000 1.067 96 Y CA -1.044 57.067 58.100 0.019 0.000 1.114 96 Y CB 1.234 39.686 38.460 -0.013 0.000 1.208 96 Y HN 0.228 nan 8.280 nan 0.000 0.458 97 L N 3.509 124.804 121.223 0.120 0.000 2.342 97 L HA 0.449 4.790 4.340 0.003 0.000 0.285 97 L C 0.456 177.362 176.870 0.062 0.000 1.095 97 L CA -0.141 54.727 54.840 0.048 0.000 0.843 97 L CB -0.410 41.641 42.059 -0.013 0.000 1.201 97 L HN 0.742 nan 8.230 nan 0.000 0.445 98 A N 2.658 125.508 122.820 0.051 0.000 2.242 98 A HA 0.866 5.187 4.320 0.003 0.000 0.304 98 A C 0.106 177.701 177.584 0.019 0.000 1.100 98 A CA -0.298 51.760 52.037 0.035 0.000 0.860 98 A CB 1.250 20.270 19.000 0.033 0.000 1.168 98 A HN 0.561 nan 8.150 nan 0.000 0.503 99 T N -0.040 114.523 114.554 0.015 0.000 3.393 99 T HA 0.387 4.739 4.350 0.003 0.000 0.359 99 T C -1.132 173.575 174.700 0.012 0.000 1.380 99 T CA -0.637 61.470 62.100 0.011 0.000 1.132 99 T CB 0.056 68.929 68.868 0.007 0.000 1.284 99 T HN 0.610 nan 8.240 nan 0.000 0.477 100 L N 6.679 127.910 121.223 0.013 0.000 2.559 100 L HA 0.283 4.625 4.340 0.003 0.000 0.274 100 L C -1.160 175.721 176.870 0.018 0.000 1.205 100 L CA -1.196 53.653 54.840 0.015 0.000 0.907 100 L CB 0.164 42.231 42.059 0.015 0.000 1.153 100 L HN 0.594 nan 8.230 nan 0.000 0.490 101 P HA 0.225 nan 4.420 nan 0.000 0.307 101 P C -0.935 176.383 177.300 0.029 0.000 1.306 101 P CA -0.529 62.586 63.100 0.024 0.000 0.742 101 P CB 0.902 32.614 31.700 0.019 0.000 1.349 102 K N 0.015 120.438 120.400 0.038 0.000 2.156 102 K HA 0.371 4.692 4.320 0.003 0.000 0.250 102 K C -2.183 174.414 176.600 -0.005 0.000 0.955 102 K CA -2.354 53.956 56.287 0.039 0.000 0.855 102 K CB 0.222 32.789 32.500 0.112 0.000 1.101 102 K HN 0.365 nan 8.250 nan 0.000 0.434 103 P HA -0.049 nan 4.420 nan 0.000 0.257 103 P C -0.247 177.054 177.300 0.002 0.000 1.227 103 P CA 0.166 63.254 63.100 -0.020 0.000 0.981 103 P CB -0.419 31.261 31.700 -0.034 0.000 1.044 104 N N 3.386 122.093 118.700 0.011 0.000 2.383 104 N HA 0.003 4.745 4.740 0.003 0.000 0.295 104 N C 0.839 176.338 175.510 -0.017 0.000 1.281 104 N CA -0.420 52.630 53.050 0.000 0.000 1.048 104 N CB 0.162 38.649 38.487 -0.001 0.000 1.455 104 N HN 0.181 nan 8.380 nan 0.000 0.488 105 V N 0.978 120.874 119.914 -0.029 0.000 3.292 105 V HA 0.509 4.630 4.120 0.003 0.000 0.372 105 V C 0.754 176.802 176.094 -0.076 0.000 1.249 105 V CA -0.241 62.020 62.300 -0.065 0.000 1.378 105 V CB -0.385 31.382 31.823 -0.092 0.000 1.245 105 V HN 0.457 nan 8.190 nan 0.000 0.467 106 G N -0.802 107.961 108.800 -0.061 0.000 2.732 106 G HA2 0.608 4.570 3.960 0.003 0.000 0.296 106 G HA3 0.608 4.570 3.960 0.003 0.000 0.296 106 G C -0.498 174.374 174.900 -0.048 0.000 1.448 106 G CA -0.082 44.979 45.100 -0.064 0.000 0.911 106 G HN 0.157 nan 8.290 nan 0.000 0.528 107 I N 0.174 120.717 120.570 -0.046 0.000 4.898 107 I HA -0.353 3.819 4.170 0.003 0.000 0.038 107 I C 2.569 178.664 176.117 -0.035 0.000 0.635 107 I CA 1.974 63.252 61.300 -0.036 0.000 0.261 107 I CB -2.027 35.956 38.000 -0.027 0.000 0.348 107 I HN 0.797 nan 8.210 nan 0.000 0.150 108 S N 0.968 116.650 115.700 -0.030 0.000 2.368 108 S HA -0.093 4.379 4.470 0.003 0.000 0.226 108 S C 1.272 175.850 174.600 -0.036 0.000 1.044 108 S CA 2.678 60.861 58.200 -0.029 0.000 1.062 108 S CB -0.325 62.861 63.200 -0.022 0.000 0.931 108 S HN 0.893 nan 8.310 nan 0.000 0.440 109 A N -0.205 122.590 122.820 -0.042 0.000 2.842 109 A HA 0.469 4.791 4.320 0.003 0.000 0.298 109 A C 1.161 178.703 177.584 -0.070 0.000 1.293 109 A CA -0.157 51.848 52.037 -0.054 0.000 0.959 109 A CB -0.100 18.869 19.000 -0.051 0.000 1.119 109 A HN 0.664 nan 8.150 nan 0.000 0.564 110 E N -0.249 119.913 120.200 -0.064 0.000 2.378 110 E HA 0.036 4.388 4.350 0.003 0.000 0.200 110 E C 1.790 178.351 176.600 -0.064 0.000 0.882 110 E CA 0.298 56.656 56.400 -0.070 0.000 1.061 110 E CB 0.064 29.726 29.700 -0.063 0.000 1.049 110 E HN 0.453 nan 8.360 nan 0.000 0.494 111 K N 1.184 121.553 120.400 -0.052 0.000 2.009 111 K HA -0.129 4.192 4.320 0.003 0.000 0.210 111 K C 2.056 178.626 176.600 -0.049 0.000 1.049 111 K CA 1.658 57.918 56.287 -0.045 0.000 0.929 111 K CB -0.238 32.240 32.500 -0.037 0.000 0.714 111 K HN 0.253 nan 8.250 nan 0.000 0.440 112 I N 0.872 121.411 120.570 -0.052 0.000 3.444 112 I HA -0.115 4.056 4.170 0.003 0.000 0.287 112 I C 2.119 178.194 176.117 -0.070 0.000 1.302 112 I CA 0.392 61.659 61.300 -0.055 0.000 1.368 112 I CB 0.010 37.980 38.000 -0.051 0.000 1.048 112 I HN 0.211 nan 8.210 nan 0.000 0.487 113 R N 0.615 121.067 120.500 -0.080 0.000 2.280 113 R HA 0.054 4.396 4.340 0.003 0.000 0.195 113 R C 0.527 176.769 176.300 -0.096 0.000 0.935 113 R CA 0.355 56.392 56.100 -0.105 0.000 1.033 113 R CB 0.257 30.483 30.300 -0.122 0.000 0.964 113 R HN 0.446 nan 8.270 nan 0.000 0.489 114 Q N 0.617 120.372 119.800 -0.074 0.000 2.715 114 Q HA 0.248 4.589 4.340 0.003 0.000 0.399 114 Q C -0.074 175.894 176.000 -0.052 0.000 1.017 114 Q CA -0.043 55.723 55.803 -0.062 0.000 1.077 114 Q CB 1.027 29.733 28.738 -0.053 0.000 1.350 114 Q HN 0.290 nan 8.270 nan 0.000 0.421 115 I N -0.935 119.601 120.570 -0.056 0.000 3.931 115 I HA 0.183 4.355 4.170 0.003 0.000 0.345 115 I C -0.806 175.282 176.117 -0.049 0.000 1.316 115 I CA 0.244 61.516 61.300 -0.047 0.000 1.047 115 I CB 0.657 38.631 38.000 -0.043 0.000 2.010 115 I HN 0.185 nan 8.210 nan 0.000 0.709 116 E N 0.434 120.599 120.200 -0.058 0.000 2.442 116 E HA 0.592 4.943 4.350 0.003 0.000 0.261 116 E C -0.408 176.156 176.600 -0.060 0.000 0.935 116 E CA -0.845 55.519 56.400 -0.060 0.000 0.856 116 E CB 1.473 31.129 29.700 -0.072 0.000 1.571 116 E HN 0.081 nan 8.360 nan 0.000 0.431 117 A N 2.049 124.834 122.820 -0.059 0.000 2.981 117 A HA 0.076 4.398 4.320 0.003 0.000 0.280 117 A C 1.254 178.795 177.584 -0.071 0.000 1.797 117 A CA -0.079 51.925 52.037 -0.055 0.000 1.456 117 A CB -1.109 17.863 19.000 -0.047 0.000 1.057 117 A HN 0.511 nan 8.150 nan 0.000 0.602 118 I N 0.690 121.216 120.570 -0.074 0.000 2.267 118 I HA -0.271 3.900 4.170 0.003 0.000 0.239 118 I C 0.955 177.012 176.117 -0.101 0.000 0.984 118 I CA 1.906 63.151 61.300 -0.093 0.000 1.272 118 I CB -1.548 36.411 38.000 -0.068 0.000 0.976 118 I HN 0.454 nan 8.210 nan 0.000 0.407 119 T N 0.969 115.485 114.554 -0.064 0.000 3.071 119 T HA 0.319 4.671 4.350 0.003 0.000 0.311 119 T C 0.662 175.344 174.700 -0.029 0.000 1.042 119 T CA -0.729 61.342 62.100 -0.049 0.000 1.028 119 T CB 3.032 71.888 68.868 -0.020 0.000 1.068 119 T HN -0.011 nan 8.240 nan 0.000 0.451 120 K N 1.129 121.511 120.400 -0.029 0.000 2.325 120 K HA 0.199 4.521 4.320 0.003 0.000 0.203 120 K C 1.063 177.660 176.600 -0.004 0.000 1.128 120 K CA -0.010 56.266 56.287 -0.018 0.000 0.931 120 K CB 0.110 32.596 32.500 -0.024 0.000 1.125 120 K HN 0.284 nan 8.250 nan 0.000 0.487 121 R N 3.530 124.030 120.500 -0.000 0.000 2.637 121 R HA -0.067 4.274 4.340 0.003 0.000 0.331 121 R C -0.523 175.793 176.300 0.027 0.000 1.166 121 R CA 0.146 56.255 56.100 0.016 0.000 0.993 121 R CB -0.916 29.400 30.300 0.026 0.000 1.012 121 R HN -0.046 nan 8.270 nan 0.000 0.461 122 E N 3.313 123.526 120.200 0.021 0.000 3.072 122 E HA -0.112 4.239 4.350 0.003 0.000 0.241 122 E C 0.226 176.848 176.600 0.037 0.000 0.962 122 E CA 1.016 57.432 56.400 0.025 0.000 0.955 122 E CB 0.086 29.797 29.700 0.020 0.000 0.899 122 E HN 0.440 nan 8.360 nan 0.000 0.547 123 V N -0.012 119.929 119.914 0.045 0.000 3.294 123 V HA 0.200 4.321 4.120 0.003 0.000 0.255 123 V C 0.688 176.816 176.094 0.056 0.000 1.528 123 V CA 0.432 62.767 62.300 0.058 0.000 1.086 123 V CB -0.336 31.538 31.823 0.085 0.000 0.906 123 V HN 0.610 nan 8.190 nan 0.000 0.433 124 D N 1.265 121.695 120.400 0.050 0.000 3.608 124 D HA -0.242 4.399 4.640 0.003 0.000 0.152 124 D C 0.430 176.765 176.300 0.057 0.000 0.971 124 D CA 2.128 56.156 54.000 0.046 0.000 1.072 124 D CB -1.623 39.198 40.800 0.035 0.000 0.507 124 D HN 1.149 nan 8.370 nan 0.000 0.520 125 S N -0.258 115.472 115.700 0.050 0.000 3.098 125 S HA -0.166 4.306 4.470 0.003 0.000 0.805 125 S C -0.257 174.379 174.600 0.060 0.000 0.883 125 S CA 0.888 59.120 58.200 0.054 0.000 1.384 125 S CB -0.554 62.684 63.200 0.064 0.000 1.040 125 S HN 0.497 nan 8.310 nan 0.000 0.525 126 K N 2.652 123.082 120.400 0.051 0.000 2.604 126 K HA -0.083 4.239 4.320 0.003 0.000 0.278 126 K C -2.322 174.319 176.600 0.069 0.000 0.975 126 K CA -0.280 56.038 56.287 0.052 0.000 1.066 126 K CB -0.274 32.252 32.500 0.044 0.000 0.840 126 K HN 0.293 nan 8.250 nan 0.000 0.491 127 P HA -0.102 nan 4.420 nan 0.000 0.247 127 P C -0.190 177.176 177.300 0.111 0.000 1.147 127 P CA 0.493 63.646 63.100 0.088 0.000 0.964 127 P CB -0.131 31.609 31.700 0.066 0.000 0.944 128 L N 0.737 122.049 121.223 0.150 0.000 2.873 128 L HA 0.318 4.660 4.340 0.003 0.000 0.236 128 L C 1.205 178.225 176.870 0.250 0.000 1.375 128 L CA -0.193 54.742 54.840 0.159 0.000 1.239 128 L CB -0.126 42.005 42.059 0.120 0.000 1.603 128 L HN 0.083 nan 8.230 nan 0.000 0.430 129 Q N 0.503 120.425 119.800 0.204 0.000 2.515 129 Q HA -0.053 4.289 4.340 0.003 0.000 0.212 129 Q C 1.415 177.551 176.000 0.227 0.000 0.970 129 Q CA 1.036 56.964 55.803 0.209 0.000 0.941 129 Q CB 0.187 28.995 28.738 0.118 0.000 0.998 129 Q HN 0.616 nan 8.270 nan 0.000 0.518 130 E N -1.211 119.112 120.200 0.206 0.000 2.372 130 E HA 0.076 4.428 4.350 0.003 0.000 0.201 130 E C 1.093 177.801 176.600 0.180 0.000 0.938 130 E CA 0.182 56.706 56.400 0.206 0.000 0.944 130 E CB 0.276 30.057 29.700 0.134 0.000 0.937 130 E HN 0.304 nan 8.360 nan 0.000 0.495 131 I N 0.197 120.843 120.570 0.126 0.000 3.001 131 I HA -0.109 4.063 4.170 0.003 0.000 0.268 131 I C 1.470 177.584 176.117 -0.004 0.000 1.267 131 I CA 0.777 62.098 61.300 0.035 0.000 1.472 131 I CB -0.177 37.799 38.000 -0.040 0.000 1.089 131 I HN -0.049 nan 8.210 nan 0.000 0.468 132 F N -1.466 118.571 119.950 0.146 0.000 2.714 132 F HA 0.090 4.619 4.527 0.003 0.000 0.294 132 F C 2.413 178.341 175.800 0.215 0.000 1.120 132 F CA 0.626 58.709 58.000 0.139 0.000 1.398 132 F CB -0.371 38.678 39.000 0.083 0.000 1.120 132 F HN 0.154 nan 8.300 nan 0.000 0.589 133 H N -0.642 118.583 119.070 0.258 0.000 2.415 133 H HA 0.026 4.584 4.556 0.003 0.000 0.297 133 H C 1.808 177.230 175.328 0.157 0.000 1.048 133 H CA 0.339 56.495 56.048 0.179 0.000 1.365 133 H CB 0.320 30.156 29.762 0.124 0.000 1.421 133 H HN -0.185 nan 8.280 nan 0.000 0.533 134 R N 0.038 120.659 120.500 0.202 0.000 2.357 134 R HA -0.128 4.214 4.340 0.003 0.000 0.202 134 R C 1.039 177.410 176.300 0.119 0.000 1.047 134 R CA 0.456 56.600 56.100 0.073 0.000 1.034 134 R CB -0.546 29.776 30.300 0.036 0.000 0.875 134 R HN 0.513 nan 8.270 nan 0.000 0.473 135 Y N 0.888 121.252 120.300 0.105 0.000 2.343 135 Y HA 0.082 4.634 4.550 0.003 0.000 0.294 135 Y C 1.374 177.329 175.900 0.092 0.000 1.122 135 Y CA 0.747 58.898 58.100 0.086 0.000 1.173 135 Y CB 0.422 38.943 38.460 0.101 0.000 1.077 135 Y HN -0.264 nan 8.280 nan 0.000 0.542 136 K N 0.777 121.413 120.400 0.394 0.000 2.546 136 K HA 0.021 4.342 4.320 0.003 0.000 0.198 136 K C 0.892 177.629 176.600 0.228 0.000 1.028 136 K CA 0.384 56.844 56.287 0.288 0.000 1.150 136 K CB 0.508 33.164 32.500 0.259 0.000 0.876 136 K HN 0.253 nan 8.250 nan 0.000 0.508 137 K N -0.546 119.950 120.400 0.159 0.000 2.410 137 K HA 0.161 4.483 4.320 0.003 0.000 0.204 137 K C 0.051 176.662 176.600 0.019 0.000 1.268 137 K CA 0.745 57.066 56.287 0.056 0.000 0.896 137 K CB 1.156 33.637 32.500 -0.032 0.000 1.401 137 K HN 0.077 nan 8.250 nan 0.000 0.479 138 G N 1.559 110.355 108.800 -0.007 0.000 2.902 138 G HA2 0.226 4.188 3.960 0.003 0.000 0.293 138 G HA3 0.226 4.188 3.960 0.003 0.000 0.293 138 G C -1.340 173.491 174.900 -0.114 0.000 3.296 138 G CA -0.579 44.490 45.100 -0.050 0.000 0.614 138 G HN -0.015 nan 8.290 nan 0.000 0.354 139 E N 0.565 120.639 120.200 -0.210 0.000 2.412 139 E HA 0.783 5.135 4.350 0.003 0.000 0.255 139 E C 0.524 176.962 176.600 -0.269 0.000 0.933 139 E CA -0.668 55.531 56.400 -0.334 0.000 0.823 139 E CB 2.701 31.934 29.700 -0.779 0.000 1.352 139 E HN 0.610 nan 8.360 nan 0.000 0.406 140 I N -2.906 117.511 120.570 -0.255 0.000 3.916 140 I HA 0.313 4.485 4.170 0.003 0.000 0.277 140 I C 0.599 176.647 176.117 -0.114 0.000 1.112 140 I CA -0.695 60.514 61.300 -0.152 0.000 1.349 140 I CB 0.470 38.407 38.000 -0.105 0.000 1.205 140 I HN 0.357 nan 8.210 nan 0.000 0.400 141 D N 1.247 121.604 120.400 -0.072 0.000 2.202 141 D HA 0.007 4.649 4.640 0.003 0.000 0.214 141 D C 1.423 177.690 176.300 -0.056 0.000 0.967 141 D CA 1.077 55.052 54.000 -0.042 0.000 0.871 141 D CB -0.515 40.268 40.800 -0.029 0.000 1.020 141 D HN 0.676 nan 8.370 nan 0.000 0.474 142 G N 1.339 110.096 108.800 -0.073 0.000 3.316 142 G HA2 0.240 4.201 3.960 0.003 0.000 0.255 142 G HA3 0.240 4.201 3.960 0.003 0.000 0.255 142 G C -0.266 174.557 174.900 -0.129 0.000 0.880 142 G CA -0.051 44.996 45.100 -0.089 0.000 1.956 142 G HN 0.379 nan 8.290 nan 0.000 0.634 143 D N -1.268 119.029 120.400 -0.171 0.000 2.480 143 D HA -0.034 4.608 4.640 0.003 0.000 0.276 143 D C 0.805 176.755 176.300 -0.583 0.000 1.294 143 D CA -0.285 53.559 54.000 -0.261 0.000 0.829 143 D CB -0.186 40.507 40.800 -0.179 0.000 1.242 143 D HN 0.194 nan 8.370 nan 0.000 0.513 144 D N 0.501 120.609 120.400 -0.487 0.000 2.194 144 D HA -0.047 4.594 4.640 0.003 0.000 0.204 144 D C 0.983 176.883 176.300 -0.665 0.000 0.964 144 D CA 0.398 53.956 54.000 -0.736 0.000 0.846 144 D CB 0.370 41.113 40.800 -0.095 0.000 0.962 144 D HN 0.059 nan 8.370 nan 0.000 0.490 145 L N 1.201 122.195 121.223 -0.381 0.000 2.855 145 L HA 0.107 4.448 4.340 0.003 0.000 0.245 145 L C 1.384 178.095 176.870 -0.265 0.000 1.276 145 L CA 0.441 55.133 54.840 -0.247 0.000 1.118 145 L CB -0.771 41.198 42.059 -0.150 0.000 1.444 145 L HN -0.011 nan 8.230 nan 0.000 0.440 146 S N -0.330 115.119 115.700 -0.418 0.000 2.918 146 S HA 0.029 4.501 4.470 0.003 0.000 0.264 146 S C 0.828 175.311 174.600 -0.195 0.000 1.078 146 S CA -0.200 57.828 58.200 -0.286 0.000 0.918 146 S CB 0.194 63.224 63.200 -0.283 0.000 0.882 146 S HN 0.403 nan 8.310 nan 0.000 0.466 147 Y N 2.052 122.307 120.300 -0.075 0.000 2.867 147 Y HA 0.738 5.289 4.550 0.003 0.000 0.351 147 Y C 0.523 176.378 175.900 -0.074 0.000 1.046 147 Y CA -0.928 57.111 58.100 -0.102 0.000 1.520 147 Y CB 0.063 38.412 38.460 -0.186 0.000 1.337 147 Y HN 0.231 nan 8.280 nan 0.000 0.525 148 L N -0.066 121.202 121.223 0.075 0.000 1.383 148 L HA 0.230 4.572 4.340 0.003 0.000 0.087 148 L C 1.174 178.054 176.870 0.017 0.000 1.492 148 L CA 0.149 55.033 54.840 0.074 0.000 1.115 148 L CB -0.590 41.525 42.059 0.093 0.000 2.265 148 L HN 0.366 nan 8.230 nan 0.000 0.448 149 I N 1.318 121.874 120.570 -0.023 0.000 3.334 149 I HA 0.052 4.224 4.170 0.003 0.000 0.282 149 I C 0.951 177.052 176.117 -0.027 0.000 1.313 149 I CA 1.181 62.465 61.300 -0.026 0.000 1.396 149 I CB 0.134 38.107 38.000 -0.044 0.000 1.054 149 I HN 0.403 nan 8.210 nan 0.000 0.495 150 A N -0.687 122.117 122.820 -0.026 0.000 2.596 150 A HA 0.247 4.569 4.320 0.003 0.000 0.276 150 A C 0.743 178.326 177.584 -0.002 0.000 0.962 150 A CA -0.225 51.799 52.037 -0.021 0.000 1.010 150 A CB 0.132 19.107 19.000 -0.042 0.000 1.220 150 A HN 0.397 nan 8.150 nan 0.000 0.549 151 E N -0.648 119.562 120.200 0.017 0.000 3.208 151 E HA 0.190 4.541 4.350 0.003 0.000 0.217 151 E C 0.646 177.270 176.600 0.040 0.000 1.211 151 E CA 1.230 57.651 56.400 0.035 0.000 1.104 151 E CB 0.311 30.047 29.700 0.061 0.000 2.792 151 E HN 0.456 nan 8.360 nan 0.000 0.552 152 V N 1.671 121.616 119.914 0.053 0.000 3.067 152 V HA 0.400 4.522 4.120 0.003 0.000 0.388 152 V C 0.094 176.213 176.094 0.041 0.000 1.330 152 V CA -0.639 61.693 62.300 0.053 0.000 1.501 152 V CB -1.430 30.436 31.823 0.070 0.000 1.382 152 V HN 0.368 nan 8.190 nan 0.000 0.532 153 L N -0.249 120.992 121.223 0.030 0.000 7.103 153 L HA -0.216 4.126 4.340 0.003 0.000 0.158 153 L C 0.278 177.161 176.870 0.022 0.000 1.238 153 L CA 1.911 56.764 54.840 0.021 0.000 1.517 153 L CB -1.380 40.691 42.059 0.020 0.000 2.647 153 L HN 0.867 nan 8.230 nan 0.000 1.080 154 D N -2.492 117.919 120.400 0.017 0.000 8.956 154 D HA 0.011 4.653 4.640 0.003 0.000 0.275 154 D C -0.140 176.166 176.300 0.010 0.000 2.495 154 D CA 0.880 54.890 54.000 0.016 0.000 2.321 154 D CB -0.493 40.322 40.800 0.025 0.000 0.956 154 D HN 1.092 nan 8.370 nan 0.000 0.669 155 V N 0.393 120.310 119.914 0.005 0.000 3.524 155 V HA 0.085 4.207 4.120 0.003 0.000 0.303 155 V C 1.984 178.075 176.094 -0.004 0.000 1.130 155 V CA 0.568 62.866 62.300 -0.002 0.000 1.225 155 V CB 0.467 32.288 31.823 -0.003 0.000 1.056 155 V HN 0.832 nan 8.190 nan 0.000 0.495 156 D N 1.586 121.977 120.400 -0.015 0.000 1.984 156 D HA -0.339 4.303 4.640 0.003 0.000 0.626 156 D C 0.347 176.642 176.300 -0.009 0.000 0.610 156 D CA 2.554 56.541 54.000 -0.022 0.000 1.641 156 D CB -0.739 40.048 40.800 -0.021 0.000 0.347 156 D HN 0.858 nan 8.370 nan 0.000 0.194 157 D N 0.371 120.773 120.400 0.002 0.000 2.943 157 D HA 0.285 4.927 4.640 0.003 0.000 0.347 157 D C 1.052 177.366 176.300 0.024 0.000 1.305 157 D CA -0.194 53.818 54.000 0.021 0.000 0.870 157 D CB 0.231 41.045 40.800 0.024 0.000 1.081 157 D HN 0.579 nan 8.370 nan 0.000 0.492 158 I N -2.465 118.119 120.570 0.022 0.000 3.462 158 I HA 0.043 4.215 4.170 0.003 0.000 0.290 158 I C 1.522 177.656 176.117 0.028 0.000 1.236 158 I CA 0.428 61.741 61.300 0.022 0.000 1.418 158 I CB 0.273 38.283 38.000 0.016 0.000 1.102 158 I HN -0.114 nan 8.210 nan 0.000 0.441 159 T N -2.865 111.710 114.554 0.035 0.000 2.975 159 T HA 0.470 4.822 4.350 0.003 0.000 0.261 159 T C 1.695 176.425 174.700 0.050 0.000 0.984 159 T CA 0.402 62.526 62.100 0.040 0.000 0.911 159 T CB 0.403 69.295 68.868 0.041 0.000 1.127 159 T HN 0.240 nan 8.240 nan 0.000 0.514 160 A N 1.974 124.829 122.820 0.058 0.000 2.016 160 A HA 0.272 4.594 4.320 0.003 0.000 0.217 160 A C 2.399 180.029 177.584 0.077 0.000 1.162 160 A CA 1.234 53.319 52.037 0.080 0.000 0.662 160 A CB -0.793 18.276 19.000 0.115 0.000 0.812 160 A HN 0.783 nan 8.150 nan 0.000 0.450 161 V N -1.562 118.392 119.914 0.066 0.000 2.871 161 V HA -0.076 4.045 4.120 0.003 0.000 0.256 161 V C 1.704 177.833 176.094 0.057 0.000 1.082 161 V CA 1.958 64.298 62.300 0.067 0.000 1.105 161 V CB -0.659 31.196 31.823 0.053 0.000 0.713 161 V HN 0.703 nan 8.190 nan 0.000 0.473 162 K N 0.172 120.600 120.400 0.047 0.000 2.399 162 K HA 0.308 4.630 4.320 0.003 0.000 0.196 162 K C 2.043 178.669 176.600 0.044 0.000 1.103 162 K CA 0.599 56.911 56.287 0.042 0.000 0.986 162 K CB 0.036 32.557 32.500 0.037 0.000 0.952 162 K HN 0.436 nan 8.250 nan 0.000 0.541 163 I N 1.690 122.286 120.570 0.043 0.000 2.493 163 I HA -0.114 4.057 4.170 0.003 0.000 0.254 163 I C 1.315 177.447 176.117 0.024 0.000 1.160 163 I CA 0.925 62.261 61.300 0.060 0.000 1.445 163 I CB 0.187 38.216 38.000 0.049 0.000 1.086 163 I HN 0.121 nan 8.210 nan 0.000 0.433 164 L N -0.086 121.099 121.223 -0.064 0.000 2.592 164 L HA 0.092 4.434 4.340 0.003 0.000 0.227 164 L C 0.877 177.689 176.870 -0.098 0.000 1.127 164 L CA 0.031 54.750 54.840 -0.202 0.000 0.884 164 L CB -0.232 41.828 42.059 0.003 0.000 1.065 164 L HN 0.148 nan 8.230 nan 0.000 0.457 165 D N -0.635 119.765 120.400 0.001 0.000 2.597 165 D HA -0.081 4.561 4.640 0.003 0.000 0.261 165 D C 1.924 178.228 176.300 0.007 0.000 1.023 165 D CA 0.548 54.554 54.000 0.009 0.000 0.927 165 D CB 0.418 41.237 40.800 0.032 0.000 1.168 165 D HN 0.361 nan 8.370 nan 0.000 0.491 166 E N 0.607 120.824 120.200 0.029 0.000 2.057 166 E HA -0.033 4.319 4.350 0.003 0.000 0.190 166 E C 1.592 178.191 176.600 -0.002 0.000 0.969 166 E CA 0.741 57.149 56.400 0.014 0.000 0.812 166 E CB -0.176 29.537 29.700 0.022 0.000 0.777 166 E HN -0.022 nan 8.360 nan 0.000 0.455 167 V N 0.142 120.092 119.914 0.060 0.000 3.306 167 V HA -0.005 4.117 4.120 0.003 0.000 0.264 167 V C 0.145 176.073 176.094 -0.277 0.000 1.149 167 V CA 0.753 63.028 62.300 -0.042 0.000 1.143 167 V CB -0.502 31.363 31.823 0.070 0.000 0.767 167 V HN 0.173 nan 8.190 nan 0.000 0.476 168 F N 0.030 119.807 119.950 -0.289 0.000 2.449 168 F HA 0.425 4.953 4.527 0.003 0.000 0.329 168 F C -1.955 173.567 175.800 -0.464 0.000 1.245 168 F CA -2.515 55.193 58.000 -0.487 0.000 1.193 168 F CB 0.733 39.211 39.000 -0.869 0.000 1.425 168 F HN 0.060 nan 8.300 nan 0.000 0.544 169 P HA -0.108 nan 4.420 nan 0.000 0.237 169 P C 1.541 178.791 177.300 -0.083 0.000 1.178 169 P CA 0.651 63.685 63.100 -0.109 0.000 0.766 169 P CB 0.383 32.030 31.700 -0.089 0.000 0.876 170 E N 0.503 120.628 120.200 -0.126 0.000 2.013 170 E HA -0.224 4.128 4.350 0.003 0.000 0.202 170 E C 1.631 178.333 176.600 0.170 0.000 1.018 170 E CA 1.722 58.121 56.400 -0.002 0.000 0.834 170 E CB -1.391 28.317 29.700 0.014 0.000 0.770 170 E HN 0.238 nan 8.360 nan 0.000 0.459 171 F N 0.581 120.545 119.950 0.023 0.000 2.127 171 F HA -0.285 4.244 4.527 0.003 0.000 0.299 171 F C 1.615 177.424 175.800 0.014 0.000 1.068 171 F CA 0.859 58.866 58.000 0.012 0.000 1.263 171 F CB -0.386 38.624 39.000 0.018 0.000 1.016 171 F HN 0.044 nan 8.300 nan 0.000 0.491 172 K N 1.100 121.620 120.400 0.199 0.000 2.878 172 K HA -0.064 4.257 4.320 0.003 0.000 0.242 172 K C 0.561 177.207 176.600 0.077 0.000 0.985 172 K CA 0.586 56.940 56.287 0.112 0.000 1.168 172 K CB -0.192 32.349 32.500 0.070 0.000 0.993 172 K HN 0.352 nan 8.250 nan 0.000 0.476 173 E N -0.210 120.041 120.200 0.086 0.000 2.702 173 E HA 0.138 4.490 4.350 0.003 0.000 0.225 173 E C -0.214 176.415 176.600 0.048 0.000 0.942 173 E CA -0.014 56.419 56.400 0.054 0.000 1.210 173 E CB 0.344 30.070 29.700 0.044 0.000 1.143 173 E HN 0.142 nan 8.360 nan 0.000 0.544 174 L N 1.678 122.936 121.223 0.058 0.000 2.461 174 L HA 0.278 4.619 4.340 0.003 0.000 0.272 174 L C -0.026 176.862 176.870 0.029 0.000 1.197 174 L CA 0.437 55.300 54.840 0.038 0.000 0.836 174 L CB 0.537 42.615 42.059 0.031 0.000 1.105 174 L HN -0.051 nan 8.230 nan 0.000 0.477 175 K N 3.287 123.700 120.400 0.021 0.000 2.535 175 K HA 0.376 4.698 4.320 0.003 0.000 0.250 175 K C -2.565 174.044 176.600 0.014 0.000 0.948 175 K CA -1.784 54.513 56.287 0.017 0.000 0.796 175 K CB 1.971 34.478 32.500 0.012 0.000 1.216 175 K HN 0.301 nan 8.250 nan 0.000 0.432 176 P HA 0.015 nan 4.420 nan 0.000 0.264 176 P C -0.629 176.676 177.300 0.008 0.000 1.183 176 P CA 0.293 63.401 63.100 0.013 0.000 0.763 176 P CB 0.531 32.242 31.700 0.017 0.000 0.807 177 I N 2.060 122.634 120.570 0.007 0.000 2.330 177 I HA 0.120 4.292 4.170 0.003 0.000 0.289 177 I C 0.938 177.056 176.117 0.001 0.000 1.001 177 I CA -0.562 60.738 61.300 0.000 0.000 1.193 177 I CB 1.126 39.127 38.000 0.000 0.000 1.345 177 I HN 0.245 nan 8.210 nan 0.000 0.461 178 S N 3.925 119.618 115.700 -0.011 0.000 2.572 178 S HA 0.256 4.728 4.470 0.003 0.000 0.262 178 S C 0.470 175.065 174.600 -0.007 0.000 1.375 178 S CA -0.362 57.831 58.200 -0.012 0.000 0.996 178 S CB 0.748 63.905 63.200 -0.073 0.000 0.892 178 S HN 0.863 nan 8.310 nan 0.000 0.562 179 S N -0.585 115.130 115.700 0.025 0.000 3.121 179 S HA 0.521 4.993 4.470 0.003 0.000 0.324 179 S C 0.307 174.975 174.600 0.113 0.000 1.192 179 S CA -0.074 58.153 58.200 0.045 0.000 0.937 179 S CB 0.747 63.982 63.200 0.058 0.000 1.336 179 S HN 0.697 nan 8.310 nan 0.000 0.664 180 T N -0.614 114.025 114.554 0.141 0.000 3.054 180 T HA 0.422 4.773 4.350 0.003 0.000 0.255 180 T C 0.334 175.162 174.700 0.214 0.000 1.035 180 T CA -0.283 61.952 62.100 0.225 0.000 0.941 180 T CB -0.514 68.421 68.868 0.112 0.000 1.026 180 T HN 0.429 nan 8.240 nan 0.000 0.533 181 L N 3.356 124.669 121.223 0.150 0.000 2.349 181 L HA 0.510 4.851 4.340 0.003 0.000 0.275 181 L C 0.549 177.389 176.870 -0.049 0.000 1.115 181 L CA -0.356 54.511 54.840 0.044 0.000 0.820 181 L CB 1.055 43.126 42.059 0.020 0.000 1.135 181 L HN 0.371 nan 8.230 nan 0.000 0.445 182 T N 0.550 115.015 114.554 -0.148 0.000 2.901 182 T HA 0.573 4.925 4.350 0.003 0.000 0.293 182 T C -0.500 174.077 174.700 -0.205 0.000 1.084 182 T CA -0.891 61.046 62.100 -0.273 0.000 1.008 182 T CB 1.569 70.177 68.868 -0.432 0.000 1.170 182 T HN 0.316 nan 8.240 nan 0.000 0.509 183 L N 2.842 123.934 121.223 -0.218 0.000 2.287 183 L HA 0.405 4.747 4.340 0.003 0.000 0.280 183 L C 0.982 177.806 176.870 -0.077 0.000 1.055 183 L CA -1.103 53.573 54.840 -0.273 0.000 0.863 183 L CB 0.424 42.134 42.059 -0.582 0.000 1.245 183 L HN 0.767 nan 8.230 nan 0.000 0.432 184 R N 0.944 121.413 120.500 -0.052 0.000 2.543 184 R HA -0.151 4.191 4.340 0.003 0.000 0.280 184 R C 1.098 177.457 176.300 0.100 0.000 0.885 184 R CA 0.638 56.745 56.100 0.012 0.000 1.130 184 R CB -0.076 30.229 30.300 0.008 0.000 0.871 184 R HN 0.743 nan 8.270 nan 0.000 0.424 185 S N 3.165 118.896 115.700 0.053 0.000 2.345 185 S HA -0.171 4.301 4.470 0.003 0.000 0.220 185 S C 0.879 175.637 174.600 0.264 0.000 1.031 185 S CA 0.964 59.239 58.200 0.125 0.000 0.996 185 S CB -0.660 62.513 63.200 -0.045 0.000 0.882 185 S HN 0.952 nan 8.310 nan 0.000 0.445 186 H N -2.553 116.629 119.070 0.187 0.000 2.864 186 H HA 0.614 5.172 4.556 0.003 0.000 0.354 186 H C 0.957 176.326 175.328 0.069 0.000 1.208 186 H CA -1.043 55.123 56.048 0.197 0.000 1.191 186 H CB 1.082 30.988 29.762 0.240 0.000 1.889 186 H HN 0.048 nan 8.280 nan 0.000 0.574 187 M N 1.038 120.758 119.600 0.200 0.000 2.086 187 M HA -0.132 4.350 4.480 0.003 0.000 0.261 187 M C 1.908 178.183 176.300 -0.043 0.000 1.067 187 M CA 2.226 57.512 55.300 -0.024 0.000 1.116 187 M CB -0.804 31.793 32.600 -0.005 0.000 1.348 187 M HN 0.844 nan 8.290 nan 0.000 0.407 188 T N 0.184 114.743 114.554 0.008 0.000 2.668 188 T HA -0.279 4.072 4.350 0.003 0.000 0.265 188 T C 1.714 176.475 174.700 0.102 0.000 1.041 188 T CA 2.356 64.488 62.100 0.054 0.000 1.160 188 T CB -0.972 67.588 68.868 -0.513 0.000 0.857 188 T HN 0.538 nan 8.240 nan 0.000 0.455 189 T N 0.702 115.429 114.554 0.289 0.000 2.653 189 T HA -0.124 4.228 4.350 0.003 0.000 0.268 189 T C 2.094 176.818 174.700 0.041 0.000 1.035 189 T CA 1.584 63.819 62.100 0.225 0.000 1.154 189 T CB -0.776 68.196 68.868 0.173 0.000 0.862 189 T HN 0.599 nan 8.240 nan 0.000 0.441 190 G N -1.055 107.681 108.800 -0.106 0.000 2.511 190 G HA2 -0.071 3.891 3.960 0.003 0.000 0.217 190 G HA3 -0.071 3.891 3.960 0.003 0.000 0.217 190 G C 1.232 175.972 174.900 -0.267 0.000 1.133 190 G CA -0.095 44.862 45.100 -0.239 0.000 0.792 190 G HN 0.553 nan 8.290 nan 0.000 0.539 191 W N 0.317 121.484 121.300 -0.221 0.000 2.355 191 W HA 0.020 4.681 4.660 0.003 0.000 0.309 191 W C 2.221 178.485 176.519 -0.426 0.000 1.206 191 W CA 0.176 57.334 57.345 -0.311 0.000 1.284 191 W CB -0.336 28.916 29.460 -0.345 0.000 1.145 191 W HN 0.172 nan 8.180 nan 0.000 0.502 192 F N -0.050 119.766 119.950 -0.224 0.000 2.126 192 F HA -0.265 4.264 4.527 0.003 0.000 0.299 192 F C 2.203 177.685 175.800 -0.530 0.000 1.096 192 F CA 1.358 58.977 58.000 -0.635 0.000 1.255 192 F CB -0.953 37.278 39.000 -1.282 0.000 0.997 192 F HN -0.189 nan 8.300 nan 0.000 0.479 193 I N -0.633 119.830 120.570 -0.179 0.000 2.142 193 I HA -0.311 3.861 4.170 0.003 0.000 0.240 193 I C 2.361 178.586 176.117 0.180 0.000 1.078 193 I CA 1.721 63.063 61.300 0.069 0.000 1.343 193 I CB -0.701 37.263 38.000 -0.060 0.000 1.046 193 I HN 0.115 nan 8.210 nan 0.000 0.405 194 T N 0.962 115.546 114.554 0.050 0.000 2.777 194 T HA -0.079 4.273 4.350 0.003 0.000 0.266 194 T C 1.924 176.722 174.700 0.164 0.000 1.040 194 T CA 1.076 63.215 62.100 0.065 0.000 1.141 194 T CB -0.232 68.636 68.868 -0.000 0.000 0.868 194 T HN 0.212 nan 8.240 nan 0.000 0.444 195 L N 1.046 122.363 121.223 0.156 0.000 2.201 195 L HA -0.087 4.255 4.340 0.003 0.000 0.212 195 L C 2.792 179.759 176.870 0.163 0.000 1.105 195 L CA 0.705 55.624 54.840 0.131 0.000 0.775 195 L CB -0.484 41.612 42.059 0.062 0.000 0.913 195 L HN 0.300 nan 8.230 nan 0.000 0.440 196 S N -0.112 115.715 115.700 0.212 0.000 2.359 196 S HA -0.278 4.194 4.470 0.003 0.000 0.223 196 S C 1.820 176.512 174.600 0.153 0.000 1.039 196 S CA 1.754 60.092 58.200 0.230 0.000 1.042 196 S CB -0.281 63.112 63.200 0.323 0.000 0.915 196 S HN 0.555 nan 8.310 nan 0.000 0.439 197 H N 0.447 119.575 119.070 0.098 0.000 2.563 197 H HA 0.203 4.761 4.556 0.003 0.000 0.272 197 H C 1.263 176.625 175.328 0.057 0.000 1.005 197 H CA 1.245 57.336 56.048 0.071 0.000 1.171 197 H CB -0.127 29.666 29.762 0.052 0.000 1.351 197 H HN 0.696 nan 8.280 nan 0.000 0.602 198 I N -5.742 114.927 120.570 0.165 0.000 4.665 198 I HA 0.423 4.595 4.170 0.003 0.000 0.360 198 I C 1.717 177.881 176.117 0.079 0.000 1.259 198 I CA 0.068 61.430 61.300 0.103 0.000 1.301 198 I CB -0.004 38.043 38.000 0.078 0.000 1.746 198 I HN -0.073 nan 8.210 nan 0.000 0.598 199 A N 2.022 124.901 122.820 0.099 0.000 2.148 199 A HA -0.218 4.104 4.320 0.003 0.000 0.222 199 A C 1.495 179.157 177.584 0.129 0.000 1.161 199 A CA 2.420 54.519 52.037 0.104 0.000 0.662 199 A CB -0.945 18.144 19.000 0.149 0.000 0.799 199 A HN 0.777 nan 8.150 nan 0.000 0.466 200 D N -3.070 117.406 120.400 0.127 0.000 2.525 200 D HA 0.114 4.756 4.640 0.003 0.000 0.231 200 D C 1.102 177.456 176.300 0.089 0.000 1.216 200 D CA 0.085 54.178 54.000 0.156 0.000 0.813 200 D CB -0.067 40.849 40.800 0.194 0.000 1.108 200 D HN 0.383 nan 8.370 nan 0.000 0.524 201 K N 0.050 120.486 120.400 0.059 0.000 2.334 201 K HA 0.283 4.604 4.320 0.003 0.000 0.195 201 K C 0.375 176.986 176.600 0.018 0.000 1.045 201 K CA 0.227 56.538 56.287 0.041 0.000 1.004 201 K CB 0.877 33.403 32.500 0.045 0.000 0.837 201 K HN 0.108 nan 8.250 nan 0.000 0.510 202 L N 1.654 122.878 121.223 0.002 0.000 2.358 202 L HA 0.368 4.710 4.340 0.003 0.000 0.268 202 L C -2.329 174.511 176.870 -0.050 0.000 1.032 202 L CA -2.476 52.351 54.840 -0.021 0.000 0.805 202 L CB 0.584 42.627 42.059 -0.027 0.000 1.253 202 L HN -0.218 nan 8.230 nan 0.000 0.452 203 P HA 0.209 nan 4.420 nan 0.000 0.275 203 P C -0.958 176.269 177.300 -0.123 0.000 1.227 203 P CA -0.430 62.623 63.100 -0.078 0.000 0.781 203 P CB 0.590 32.256 31.700 -0.057 0.000 0.906 204 L N 5.001 126.125 121.223 -0.164 0.000 2.399 204 L HA 0.470 4.812 4.340 0.003 0.000 0.266 204 L C -1.681 175.096 176.870 -0.154 0.000 1.114 204 L CA -1.500 53.212 54.840 -0.213 0.000 0.804 204 L CB -0.331 41.532 42.059 -0.326 0.000 1.146 204 L HN 0.392 nan 8.230 nan 0.000 0.451 205 P HA 0.354 nan 4.420 nan 0.000 0.281 205 P C -0.935 176.242 177.300 -0.206 0.000 1.249 205 P CA -0.402 62.583 63.100 -0.192 0.000 0.810 205 P CB 1.173 32.769 31.700 -0.173 0.000 1.008 206 I N 2.185 122.619 120.570 -0.226 0.000 2.331 206 I HA 0.268 4.439 4.170 0.003 0.000 0.292 206 I C 0.640 176.553 176.117 -0.340 0.000 0.998 206 I CA -0.460 60.703 61.300 -0.228 0.000 1.267 206 I CB 0.900 38.793 38.000 -0.177 0.000 1.386 206 I HN 0.172 nan 8.210 nan 0.000 0.476 207 K N 7.896 128.051 120.400 -0.408 0.000 2.559 207 K HA 0.637 4.959 4.320 0.003 0.000 0.249 207 K C -1.317 175.038 176.600 -0.409 0.000 0.958 207 K CA -0.417 55.407 56.287 -0.770 0.000 0.901 207 K CB 1.747 33.558 32.500 -1.148 0.000 1.124 207 K HN 0.463 nan 8.250 nan 0.000 0.437 208 L N 3.795 124.873 121.223 -0.241 0.000 2.370 208 L HA 0.681 5.023 4.340 0.003 0.000 0.266 208 L C -0.610 176.393 176.870 0.221 0.000 1.002 208 L CA -1.272 53.580 54.840 0.020 0.000 0.818 208 L CB 1.121 43.185 42.059 0.009 0.000 1.325 208 L HN 0.512 nan 8.230 nan 0.000 0.418 209 F N -0.007 120.039 119.950 0.161 0.000 2.650 209 F HA 0.868 5.397 4.527 0.003 0.000 0.320 209 F C -0.658 175.231 175.800 0.148 0.000 1.091 209 F CA -0.995 57.012 58.000 0.011 0.000 0.962 209 F CB 2.106 40.791 39.000 -0.525 0.000 1.363 209 F HN 0.352 nan 8.300 nan 0.000 0.482 210 S N 2.296 118.107 115.700 0.186 0.000 2.561 210 S HA 0.534 5.006 4.470 0.003 0.000 0.292 210 S C -1.897 172.819 174.600 0.193 0.000 1.107 210 S CA -0.747 57.459 58.200 0.010 0.000 0.969 210 S CB 0.511 63.607 63.200 -0.173 0.000 1.150 210 S HN 0.705 nan 8.310 nan 0.000 0.451 211 I N 4.216 124.942 120.570 0.261 0.000 2.310 211 I HA 0.506 4.678 4.170 0.003 0.000 0.287 211 I C 0.067 176.328 176.117 0.240 0.000 1.073 211 I CA -0.212 61.260 61.300 0.287 0.000 1.216 211 I CB 0.136 38.339 38.000 0.337 0.000 1.415 211 I HN 0.600 nan 8.210 nan 0.000 0.480 212 D N 4.254 124.734 120.400 0.133 0.000 2.592 212 D HA 0.467 5.108 4.640 0.003 0.000 0.263 212 D C -0.134 176.019 176.300 -0.245 0.000 1.132 212 D CA -0.610 53.405 54.000 0.025 0.000 0.996 212 D CB 2.110 42.867 40.800 -0.071 0.000 1.442 212 D HN 0.243 nan 8.370 nan 0.000 0.486 213 R N -0.176 120.032 120.500 -0.487 0.000 2.679 213 R HA 0.609 4.951 4.340 0.003 0.000 0.269 213 R C -0.735 175.269 176.300 -0.493 0.000 1.076 213 R CA -0.159 55.457 56.100 -0.806 0.000 1.160 213 R CB 0.627 30.462 30.300 -0.775 0.000 1.054 213 R HN 0.348 nan 8.270 nan 0.000 0.507 214 C N 1.703 120.588 119.300 -0.691 0.000 3.082 214 C HA 0.507 4.969 4.460 0.003 0.000 0.324 214 C C -1.451 173.392 174.990 -0.245 0.000 1.210 214 C CA -0.987 57.850 59.018 -0.302 0.000 1.366 214 C CB 1.173 28.643 27.740 -0.451 0.000 1.756 214 C HN 0.610 nan 8.230 nan 0.000 0.485 215 F N 1.689 121.628 119.950 -0.017 0.000 2.495 215 F HA 0.836 5.365 4.527 0.003 0.000 0.327 215 F C 0.278 176.235 175.800 0.261 0.000 1.103 215 F CA -0.684 57.360 58.000 0.074 0.000 0.949 215 F CB 1.266 40.189 39.000 -0.127 0.000 1.142 215 F HN 0.438 nan 8.300 nan 0.000 0.457 216 R N 1.204 122.012 120.500 0.515 0.000 2.808 216 R HA 0.662 5.004 4.340 0.003 0.000 0.272 216 R C -1.474 175.210 176.300 0.641 0.000 0.995 216 R CA -0.960 55.422 56.100 0.470 0.000 0.917 216 R CB 2.121 32.589 30.300 0.281 0.000 1.217 216 R HN 0.760 nan 8.270 nan 0.000 0.471 217 R N 1.961 122.669 120.500 0.346 0.000 2.439 217 R HA 0.373 4.715 4.340 0.003 0.000 0.310 217 R C -1.287 175.089 176.300 0.126 0.000 0.955 217 R CA -0.378 55.831 56.100 0.182 0.000 0.853 217 R CB 1.329 31.402 30.300 -0.378 0.000 1.171 217 R HN 0.522 nan 8.270 nan 0.000 0.449 218 E N 4.470 124.780 120.200 0.185 0.000 2.542 218 E HA 0.060 4.412 4.350 0.003 0.000 0.298 218 E C -1.120 175.555 176.600 0.125 0.000 0.980 218 E CA -0.526 55.944 56.400 0.116 0.000 0.792 218 E CB 1.610 31.368 29.700 0.097 0.000 1.463 218 E HN 0.592 nan 8.360 nan 0.000 0.389 219 Q N 0.093 119.950 119.800 0.095 0.000 2.421 219 Q HA -0.170 4.172 4.340 0.003 0.000 0.288 219 Q C 0.458 176.536 176.000 0.130 0.000 1.273 219 Q CA 1.079 56.936 55.803 0.090 0.000 0.888 219 Q CB -1.262 27.514 28.738 0.063 0.000 0.978 219 Q HN 0.817 nan 8.270 nan 0.000 0.300 220 G N 3.240 112.149 108.800 0.182 0.000 2.424 220 G HA2 0.046 4.008 3.960 0.003 0.000 0.291 220 G HA3 0.046 4.008 3.960 0.003 0.000 0.291 220 G C -0.062 174.905 174.900 0.111 0.000 0.712 220 G CA 0.412 45.661 45.100 0.249 0.000 1.874 220 G HN 0.470 nan 8.290 nan 0.000 0.434 221 E N 1.155 121.384 120.200 0.048 0.000 2.287 221 E HA 0.067 4.419 4.350 0.003 0.000 0.274 221 E C -0.043 176.527 176.600 -0.051 0.000 0.896 221 E CA -0.809 55.593 56.400 0.003 0.000 0.788 221 E CB 1.767 31.484 29.700 0.027 0.000 1.244 221 E HN 0.170 nan 8.360 nan 0.000 0.408 222 D N 2.713 123.073 120.400 -0.068 0.000 2.178 222 D HA -0.131 4.510 4.640 0.003 0.000 0.201 222 D C 1.468 177.772 176.300 0.006 0.000 0.980 222 D CA 1.661 55.621 54.000 -0.065 0.000 0.842 222 D CB 0.308 41.094 40.800 -0.024 0.000 0.948 222 D HN 0.518 nan 8.370 nan 0.000 0.472 223 A N -0.640 122.194 122.820 0.023 0.000 1.832 223 A HA -0.032 4.289 4.320 0.003 0.000 0.214 223 A C 1.790 179.397 177.584 0.039 0.000 1.204 223 A CA 1.467 53.531 52.037 0.044 0.000 0.606 223 A CB -0.787 18.237 19.000 0.040 0.000 0.849 223 A HN 0.241 nan 8.150 nan 0.000 0.445 224 T N 0.963 115.536 114.554 0.032 0.000 4.099 224 T HA 0.486 4.838 4.350 0.003 0.000 0.223 224 T C -0.367 174.353 174.700 0.034 0.000 0.968 224 T CA 0.318 62.439 62.100 0.036 0.000 0.966 224 T CB -0.720 68.171 68.868 0.038 0.000 1.328 224 T HN 0.468 nan 8.240 nan 0.000 0.783 225 R N -0.434 120.081 120.500 0.026 0.000 4.474 225 R HA 0.025 4.367 4.340 0.003 0.000 0.181 225 R C -1.835 174.464 176.300 -0.001 0.000 0.765 225 R CA -0.304 55.809 56.100 0.021 0.000 0.706 225 R CB -0.637 29.688 30.300 0.043 0.000 1.400 225 R HN 0.365 nan 8.270 nan 0.000 0.415 226 L N 0.702 121.934 121.223 0.014 0.000 2.393 226 L HA 0.458 4.800 4.340 0.003 0.000 0.260 226 L C 0.788 177.717 176.870 0.099 0.000 1.002 226 L CA -0.955 53.865 54.840 -0.033 0.000 0.818 226 L CB 1.879 43.959 42.059 0.034 0.000 1.369 226 L HN 0.729 nan 8.230 nan 0.000 0.412 227 Y N -0.030 120.309 120.300 0.065 0.000 2.224 227 Y HA -0.101 4.451 4.550 0.003 0.000 0.289 227 Y C 0.807 176.682 175.900 -0.041 0.000 1.146 227 Y CA 0.517 58.648 58.100 0.051 0.000 1.182 227 Y CB 0.260 38.689 38.460 -0.052 0.000 0.983 227 Y HN 0.509 nan 8.280 nan 0.000 0.524 228 T N -0.083 114.477 114.554 0.010 0.000 2.876 228 T HA 0.445 4.797 4.350 0.003 0.000 0.289 228 T C -1.152 173.509 174.700 -0.065 0.000 1.014 228 T CA -0.593 61.312 62.100 -0.325 0.000 0.986 228 T CB 1.675 70.086 68.868 -0.761 0.000 1.021 228 T HN 0.193 nan 8.240 nan 0.000 0.458 229 Y N 0.149 120.251 120.300 -0.330 0.000 2.829 229 Y HA 0.859 5.411 4.550 0.003 0.000 0.322 229 Y C -2.027 173.708 175.900 -0.275 0.000 1.357 229 Y CA -1.891 56.124 58.100 -0.142 0.000 1.081 229 Y CB 1.011 39.462 38.460 -0.015 0.000 1.339 229 Y HN 0.458 nan 8.280 nan 0.000 0.469 230 F N 0.801 120.660 119.950 -0.151 0.000 2.522 230 F HA 0.640 5.169 4.527 0.003 0.000 0.324 230 F C -0.029 175.704 175.800 -0.112 0.000 1.077 230 F CA -0.780 57.090 58.000 -0.216 0.000 0.944 230 F CB 2.342 41.297 39.000 -0.075 0.000 1.175 230 F HN 0.503 nan 8.300 nan 0.000 0.468 231 S N 2.150 117.872 115.700 0.036 0.000 2.664 231 S HA 0.665 5.137 4.470 0.003 0.000 0.262 231 S C -0.709 174.016 174.600 0.208 0.000 1.229 231 S CA -0.598 57.694 58.200 0.154 0.000 1.151 231 S CB 0.330 63.597 63.200 0.110 0.000 1.054 231 S HN 0.787 nan 8.310 nan 0.000 0.483 232 A N 3.705 126.676 122.820 0.252 0.000 2.475 232 A HA 0.543 4.865 4.320 0.003 0.000 0.293 232 A C 0.556 178.372 177.584 0.386 0.000 1.252 232 A CA -0.033 52.214 52.037 0.351 0.000 0.920 232 A CB -0.218 18.984 19.000 0.336 0.000 1.125 232 A HN 0.680 nan 8.150 nan 0.000 0.528 233 S N 1.081 116.986 115.700 0.341 0.000 2.648 233 S HA 0.786 5.258 4.470 0.003 0.000 0.305 233 S C -0.279 174.461 174.600 0.234 0.000 1.094 233 S CA 0.013 58.426 58.200 0.355 0.000 0.983 233 S CB 1.045 64.556 63.200 0.519 0.000 1.101 233 S HN 1.672 nan 8.310 nan 0.000 0.514 234 C N 1.377 120.740 119.300 0.104 0.000 3.239 234 C HA 0.933 5.395 4.460 0.003 0.000 0.317 234 C C -0.943 173.829 174.990 -0.363 0.000 1.310 234 C CA -0.625 58.343 59.018 -0.084 0.000 1.371 234 C CB 0.432 28.124 27.740 -0.079 0.000 1.714 234 C HN 0.996 nan 8.230 nan 0.000 0.473 235 V N 0.036 119.654 119.914 -0.493 0.000 2.760 235 V HA 0.757 4.878 4.120 0.003 0.000 0.309 235 V C -1.031 174.869 176.094 -0.324 0.000 1.077 235 V CA -0.633 61.326 62.300 -0.568 0.000 0.910 235 V CB 1.565 32.792 31.823 -0.994 0.000 1.008 235 V HN 1.180 nan 8.190 nan 0.000 0.424 236 L N 4.600 125.681 121.223 -0.237 0.000 2.345 236 L HA 0.690 5.031 4.340 0.003 0.000 0.274 236 L C -1.057 175.706 176.870 -0.179 0.000 0.999 236 L CA -0.585 54.117 54.840 -0.230 0.000 0.849 236 L CB 1.632 43.605 42.059 -0.144 0.000 1.220 236 L HN 0.702 nan 8.230 nan 0.000 0.422 237 V N 4.434 124.234 119.914 -0.190 0.000 2.370 237 V HA 0.549 4.670 4.120 0.003 0.000 0.279 237 V C -0.485 175.509 176.094 -0.167 0.000 1.029 237 V CA -0.234 61.987 62.300 -0.131 0.000 0.870 237 V CB 1.519 33.269 31.823 -0.122 0.000 0.984 237 V HN 0.692 nan 8.190 nan 0.000 0.451 238 D N 2.053 122.380 120.400 -0.121 0.000 2.653 238 D HA 0.260 4.902 4.640 0.003 0.000 0.258 238 D C 0.726 177.008 176.300 -0.031 0.000 1.252 238 D CA -0.543 53.368 54.000 -0.149 0.000 0.777 238 D CB 1.874 42.607 40.800 -0.112 0.000 1.339 238 D HN 0.471 nan 8.370 nan 0.000 0.422 239 E N 0.209 120.405 120.200 -0.006 0.000 2.017 239 E HA -0.096 4.256 4.350 0.003 0.000 0.193 239 E C -0.055 176.623 176.600 0.130 0.000 0.997 239 E CA 0.798 57.326 56.400 0.213 0.000 0.804 239 E CB 0.164 29.976 29.700 0.187 0.000 0.757 239 E HN 0.301 nan 8.360 nan 0.000 0.448 240 E N 0.858 121.092 120.200 0.057 0.000 2.156 240 E HA 0.427 4.778 4.350 0.003 0.000 0.279 240 E C -0.461 176.144 176.600 0.009 0.000 0.965 240 E CA -0.147 56.274 56.400 0.035 0.000 0.789 240 E CB 1.597 31.309 29.700 0.021 0.000 1.098 240 E HN 0.092 nan 8.360 nan 0.000 0.397 241 L N 1.368 122.598 121.223 0.011 0.000 2.393 241 L HA 0.505 4.847 4.340 0.003 0.000 0.260 241 L C -0.195 176.668 176.870 -0.013 0.000 1.002 241 L CA -0.751 54.081 54.840 -0.012 0.000 0.818 241 L CB 2.207 44.260 42.059 -0.011 0.000 1.369 241 L HN 0.546 nan 8.230 nan 0.000 0.412 242 S N -0.144 115.536 115.700 -0.034 0.000 2.618 242 S HA 0.392 4.864 4.470 0.003 0.000 0.277 242 S C 0.321 174.892 174.600 -0.048 0.000 1.138 242 S CA -0.739 57.443 58.200 -0.030 0.000 0.844 242 S CB 1.850 65.032 63.200 -0.030 0.000 1.127 242 S HN 0.224 nan 8.310 nan 0.000 0.474 243 V N 1.602 121.504 119.914 -0.020 0.000 2.660 243 V HA -0.201 3.920 4.120 0.003 0.000 0.257 243 V C 1.808 177.851 176.094 -0.085 0.000 1.088 243 V CA 2.583 64.898 62.300 0.024 0.000 1.106 243 V CB -1.346 30.512 31.823 0.059 0.000 0.686 243 V HN 0.949 nan 8.190 nan 0.000 0.481 244 D N -0.095 120.238 120.400 -0.111 0.000 2.116 244 D HA -0.211 4.431 4.640 0.003 0.000 0.193 244 D C 1.852 178.012 176.300 -0.234 0.000 0.998 244 D CA 1.584 55.486 54.000 -0.163 0.000 0.836 244 D CB -0.267 40.473 40.800 -0.100 0.000 0.951 244 D HN 0.407 nan 8.370 nan 0.000 0.449 245 D N -0.278 120.004 120.400 -0.198 0.000 2.190 245 D HA -0.099 4.543 4.640 0.003 0.000 0.200 245 D C 2.220 178.290 176.300 -0.382 0.000 0.992 245 D CA 1.238 55.109 54.000 -0.215 0.000 0.854 245 D CB -0.654 40.056 40.800 -0.149 0.000 0.936 245 D HN 0.325 nan 8.370 nan 0.000 0.462 246 G N 0.521 108.953 108.800 -0.614 0.000 2.403 246 G HA2 -0.231 3.731 3.960 0.003 0.000 0.216 246 G HA3 -0.231 3.731 3.960 0.003 0.000 0.216 246 G C 1.636 175.668 174.900 -1.448 0.000 1.154 246 G CA 0.516 44.755 45.100 -1.434 0.000 0.784 246 G HN 0.267 nan 8.290 nan 0.000 0.538 247 K N 0.657 120.508 120.400 -0.915 0.000 2.007 247 K HA 0.159 4.480 4.320 0.003 0.000 0.206 247 K C 2.962 179.377 176.600 -0.309 0.000 1.047 247 K CA 0.893 56.754 56.287 -0.710 0.000 0.937 247 K CB -0.317 31.618 32.500 -0.942 0.000 0.718 247 K HN 0.197 nan 8.250 nan 0.000 0.438 248 A N 1.289 123.950 122.820 -0.266 0.000 1.927 248 A HA -0.195 4.127 4.320 0.003 0.000 0.220 248 A C 2.419 179.910 177.584 -0.156 0.000 1.185 248 A CA 1.901 53.849 52.037 -0.149 0.000 0.639 248 A CB -0.910 18.021 19.000 -0.115 0.000 0.820 248 A HN 0.102 nan 8.150 nan 0.000 0.451 249 V N -0.573 119.215 119.914 -0.211 0.000 2.283 249 V HA -0.173 3.949 4.120 0.003 0.000 0.243 249 V C 3.068 179.019 176.094 -0.238 0.000 1.039 249 V CA 1.818 64.003 62.300 -0.191 0.000 1.016 249 V CB -1.234 30.486 31.823 -0.172 0.000 0.650 249 V HN 0.642 nan 8.190 nan 0.000 0.449 250 A N -0.558 122.115 122.820 -0.245 0.000 1.948 250 A HA -0.317 4.004 4.320 0.003 0.000 0.220 250 A C 2.228 179.578 177.584 -0.390 0.000 1.177 250 A CA 2.352 54.270 52.037 -0.197 0.000 0.636 250 A CB -0.516 18.547 19.000 0.105 0.000 0.815 250 A HN 0.661 nan 8.150 nan 0.000 0.449 251 E N -0.328 119.632 120.200 -0.399 0.000 1.998 251 E HA -0.109 4.243 4.350 0.003 0.000 0.196 251 E C 2.253 178.646 176.600 -0.344 0.000 1.003 251 E CA 0.989 56.987 56.400 -0.670 0.000 0.829 251 E CB -0.347 29.182 29.700 -0.286 0.000 0.777 251 E HN 0.460 nan 8.360 nan 0.000 0.460 252 A N 0.975 123.694 122.820 -0.169 0.000 2.054 252 A HA -0.236 4.086 4.320 0.003 0.000 0.223 252 A C 2.102 179.617 177.584 -0.114 0.000 1.169 252 A CA 1.720 53.702 52.037 -0.091 0.000 0.655 252 A CB -0.676 18.282 19.000 -0.070 0.000 0.812 252 A HN 0.406 nan 8.150 nan 0.000 0.462 253 L N -1.018 120.087 121.223 -0.198 0.000 2.034 253 L HA 0.004 4.346 4.340 0.003 0.000 0.203 253 L C 2.140 178.995 176.870 -0.024 0.000 1.074 253 L CA 1.409 56.118 54.840 -0.217 0.000 0.748 253 L CB -0.465 41.354 42.059 -0.401 0.000 0.905 253 L HN 0.245 nan 8.230 nan 0.000 0.439 254 L N -0.028 121.129 121.223 -0.110 0.000 2.079 254 L HA -0.159 4.182 4.340 0.003 0.000 0.210 254 L C 2.680 179.825 176.870 0.458 0.000 1.081 254 L CA 1.407 56.280 54.840 0.055 0.000 0.752 254 L CB -1.501 40.456 42.059 -0.170 0.000 0.896 254 L HN 0.379 nan 8.230 nan 0.000 0.433 255 R N 0.106 120.811 120.500 0.342 0.000 2.261 255 R HA -0.175 4.166 4.340 0.003 0.000 0.236 255 R C 1.566 177.988 176.300 0.203 0.000 1.141 255 R CA 0.778 57.090 56.100 0.353 0.000 1.001 255 R CB -0.121 30.324 30.300 0.243 0.000 0.866 255 R HN 0.614 nan 8.270 nan 0.000 0.468 256 Q N -1.112 118.768 119.800 0.132 0.000 2.320 256 Q HA 0.065 4.406 4.340 0.003 0.000 0.201 256 Q C -0.060 175.690 176.000 -0.418 0.000 0.910 256 Q CA 0.209 55.912 55.803 -0.166 0.000 0.946 256 Q CB 0.488 29.030 28.738 -0.328 0.000 1.062 256 Q HN 0.248 nan 8.270 nan 0.000 0.503 257 F N -1.072 118.932 119.950 0.089 0.000 2.791 257 F HA 0.351 4.880 4.527 0.003 0.000 0.316 257 F C 1.224 176.940 175.800 -0.141 0.000 1.134 257 F CA -0.037 57.981 58.000 0.029 0.000 1.222 257 F CB 1.294 40.387 39.000 0.154 0.000 1.034 257 F HN 0.112 nan 8.300 nan 0.000 0.516 258 G N 0.418 109.287 108.800 0.116 0.000 3.922 258 G HA2 -0.295 3.666 3.960 0.003 0.000 0.208 258 G HA3 -0.295 3.666 3.960 0.003 0.000 0.208 258 G C 0.259 175.265 174.900 0.176 0.000 1.491 258 G CA -0.470 44.711 45.100 0.134 0.000 1.017 258 G HN 0.052 nan 8.290 nan 0.000 0.603 259 F N 2.795 122.896 119.950 0.252 0.000 2.259 259 F HA 0.145 4.674 4.527 0.003 0.000 0.429 259 F C 1.629 177.396 175.800 -0.056 0.000 0.880 259 F CA 1.905 59.938 58.000 0.054 0.000 1.107 259 F CB 0.176 39.223 39.000 0.078 0.000 0.851 259 F HN 0.482 nan 8.300 nan 0.000 0.536 260 E N 0.598 120.761 120.200 -0.062 0.000 2.465 260 E HA 0.109 4.460 4.350 0.003 0.000 0.209 260 E C 0.128 176.544 176.600 -0.306 0.000 0.951 260 E CA -0.135 56.213 56.400 -0.086 0.000 0.997 260 E CB 0.479 30.197 29.700 0.030 0.000 1.025 260 E HN 0.665 nan 8.360 nan 0.000 0.500 261 N N 0.033 118.365 118.700 -0.613 0.000 2.264 261 N HA 0.369 5.110 4.740 0.003 0.000 0.288 261 N C -1.737 173.332 175.510 -0.735 0.000 1.094 261 N CA -0.458 52.288 53.050 -0.506 0.000 0.817 261 N CB 1.340 39.765 38.487 -0.103 0.000 1.604 261 N HN -0.211 nan 8.380 nan 0.000 0.473 262 F N 0.977 121.141 119.950 0.357 0.000 2.577 262 F HA 0.633 5.161 4.527 0.003 0.000 0.318 262 F C 0.114 176.034 175.800 0.200 0.000 1.065 262 F CA -0.840 57.321 58.000 0.268 0.000 0.929 262 F CB 1.678 40.627 39.000 -0.085 0.000 1.237 262 F HN 0.112 nan 8.300 nan 0.000 0.468 263 R N 1.689 122.298 120.500 0.182 0.000 2.574 263 R HA 0.509 4.850 4.340 0.003 0.000 0.288 263 R C -2.040 174.235 176.300 -0.042 0.000 1.004 263 R CA -0.808 55.315 56.100 0.038 0.000 0.895 263 R CB 2.111 32.299 30.300 -0.186 0.000 1.191 263 R HN 0.529 nan 8.270 nan 0.000 0.444 264 F N 2.529 122.628 119.950 0.247 0.000 2.467 264 F HA 0.517 5.046 4.527 0.003 0.000 0.336 264 F C 0.960 176.845 175.800 0.141 0.000 1.123 264 F CA -0.947 57.187 58.000 0.224 0.000 0.964 264 F CB 1.426 40.532 39.000 0.176 0.000 1.136 264 F HN 0.287 nan 8.300 nan 0.000 0.447 265 R N 1.547 122.249 120.500 0.338 0.000 2.758 265 R HA 0.623 4.965 4.340 0.003 0.000 0.265 265 R C -0.988 175.375 176.300 0.104 0.000 1.016 265 R CA -1.131 55.087 56.100 0.197 0.000 1.040 265 R CB 1.231 31.663 30.300 0.220 0.000 1.152 265 R HN 0.254 nan 8.270 nan 0.000 0.503 266 K N 1.711 122.141 120.400 0.050 0.000 2.276 266 K HA 0.097 4.419 4.320 0.003 0.000 0.285 266 K C -0.740 175.864 176.600 0.006 0.000 1.062 266 K CA -0.422 55.859 56.287 -0.008 0.000 0.918 266 K CB 1.076 33.570 32.500 -0.010 0.000 1.055 266 K HN 0.604 nan 8.250 nan 0.000 0.477 267 D N 2.538 122.920 120.400 -0.029 0.000 2.425 267 D HA -0.032 4.610 4.640 0.003 0.000 0.247 267 D C 0.853 177.167 176.300 0.023 0.000 1.147 267 D CA 0.365 54.367 54.000 0.004 0.000 0.879 267 D CB 0.833 41.622 40.800 -0.018 0.000 1.179 267 D HN 0.388 nan 8.370 nan 0.000 0.456 268 E N 2.754 122.981 120.200 0.046 0.000 2.072 268 E HA -0.158 4.194 4.350 0.003 0.000 0.191 268 E C 1.658 178.292 176.600 0.057 0.000 0.985 268 E CA 0.663 57.092 56.400 0.048 0.000 0.801 268 E CB 0.171 29.903 29.700 0.054 0.000 0.750 268 E HN 0.507 nan 8.360 nan 0.000 0.452 269 K N 0.670 121.114 120.400 0.074 0.000 2.077 269 K HA -0.179 4.143 4.320 0.003 0.000 0.213 269 K C 0.326 176.979 176.600 0.088 0.000 1.051 269 K CA 1.121 57.466 56.287 0.097 0.000 0.929 269 K CB -0.277 32.304 32.500 0.135 0.000 0.715 269 K HN 0.072 nan 8.250 nan 0.000 0.451 270 R N 0.902 121.441 120.500 0.066 0.000 3.146 270 R HA -0.107 4.235 4.340 0.003 0.000 0.250 270 R C -0.789 175.547 176.300 0.060 0.000 0.912 270 R CA -0.032 56.096 56.100 0.046 0.000 0.633 270 R CB -1.962 28.362 30.300 0.041 0.000 1.180 270 R HN 0.138 nan 8.270 nan 0.000 0.464 271 S N 1.098 116.828 115.700 0.051 0.000 2.579 271 S HA 0.080 4.552 4.470 0.003 0.000 0.275 271 S C 1.465 176.002 174.600 -0.105 0.000 1.345 271 S CA -0.769 57.445 58.200 0.022 0.000 1.031 271 S CB 0.960 64.115 63.200 -0.075 0.000 0.892 271 S HN 0.229 nan 8.310 nan 0.000 0.529 272 K N 1.554 121.929 120.400 -0.041 0.000 2.057 272 K HA -0.104 4.218 4.320 0.003 0.000 0.206 272 K C 1.874 178.381 176.600 -0.155 0.000 1.050 272 K CA 1.516 57.766 56.287 -0.062 0.000 0.935 272 K CB -0.761 31.770 32.500 0.053 0.000 0.715 272 K HN 0.886 nan 8.250 nan 0.000 0.439 273 Y N -1.001 119.086 120.300 -0.355 0.000 2.497 273 Y HA -0.018 4.534 4.550 0.003 0.000 0.292 273 Y C 0.314 176.272 175.900 0.097 0.000 1.137 273 Y CA -0.235 57.733 58.100 -0.220 0.000 1.285 273 Y CB -0.851 37.413 38.460 -0.327 0.000 0.991 273 Y HN -0.168 nan 8.280 nan 0.000 0.556 274 Y N 1.055 121.168 120.300 -0.312 0.000 2.361 274 Y HA 0.407 4.959 4.550 0.003 0.000 0.332 274 Y C 0.529 176.391 175.900 -0.064 0.000 1.101 274 Y CA -2.632 55.379 58.100 -0.147 0.000 1.137 274 Y CB 0.688 38.953 38.460 -0.324 0.000 1.207 274 Y HN -0.114 nan 8.280 nan 0.000 0.463 275 I N 5.964 126.653 120.570 0.197 0.000 3.003 275 I HA -0.045 4.127 4.170 0.003 0.000 0.294 275 I C -1.821 174.330 176.117 0.056 0.000 1.237 275 I CA -1.296 60.067 61.300 0.106 0.000 1.417 275 I CB 0.649 38.703 38.000 0.090 0.000 1.340 275 I HN 0.385 nan 8.210 nan 0.000 0.594 276 P HA 0.012 nan 4.420 nan 0.000 0.271 276 P C -0.457 176.846 177.300 0.006 0.000 1.220 276 P CA 0.230 63.343 63.100 0.022 0.000 0.768 276 P CB 0.698 32.413 31.700 0.025 0.000 0.848 277 D N 1.792 122.186 120.400 -0.010 0.000 2.739 277 D HA -0.124 4.518 4.640 0.003 0.000 0.240 277 D C 0.326 176.597 176.300 -0.047 0.000 1.114 277 D CA 1.853 55.839 54.000 -0.025 0.000 0.695 277 D CB -1.435 39.359 40.800 -0.008 0.000 1.078 277 D HN 0.518 nan 8.370 nan 0.000 0.434 278 T N -3.673 110.827 114.554 -0.090 0.000 3.100 278 T HA 0.086 4.438 4.350 0.003 0.000 0.255 278 T C 0.878 175.393 174.700 -0.308 0.000 0.893 278 T CA 0.113 62.132 62.100 -0.136 0.000 0.882 278 T CB -0.176 68.638 68.868 -0.089 0.000 1.266 278 T HN 0.252 nan 8.240 nan 0.000 0.528 279 Q N 2.617 122.213 119.800 -0.340 0.000 2.283 279 Q HA 0.259 4.600 4.340 0.003 0.000 0.269 279 Q C -0.919 174.843 176.000 -0.395 0.000 1.187 279 Q CA 0.481 55.992 55.803 -0.488 0.000 0.922 279 Q CB -0.172 28.436 28.738 -0.218 0.000 1.323 279 Q HN 0.263 nan 8.270 nan 0.000 0.432 280 T N 4.277 118.442 114.554 -0.648 0.000 2.929 280 T HA 0.315 4.667 4.350 0.003 0.000 0.284 280 T C -0.798 173.585 174.700 -0.529 0.000 1.014 280 T CA -0.623 61.094 62.100 -0.639 0.000 1.051 280 T CB 1.185 69.385 68.868 -1.113 0.000 1.028 280 T HN 0.547 nan 8.240 nan 0.000 0.485 281 E N 1.337 121.399 120.200 -0.231 0.000 2.145 281 E HA 0.437 4.789 4.350 0.003 0.000 0.270 281 E C -1.050 175.500 176.600 -0.084 0.000 0.906 281 E CA -0.550 55.748 56.400 -0.169 0.000 0.761 281 E CB 2.091 31.740 29.700 -0.086 0.000 1.116 281 E HN 0.283 nan 8.360 nan 0.000 0.408 282 V N 5.456 125.299 119.914 -0.118 0.000 2.407 282 V HA 0.413 4.535 4.120 0.003 0.000 0.278 282 V C -1.268 174.675 176.094 -0.251 0.000 1.037 282 V CA -0.245 62.025 62.300 -0.051 0.000 0.900 282 V CB 0.132 32.070 31.823 0.192 0.000 0.983 282 V HN 0.481 nan 8.190 nan 0.000 0.459 283 F N 5.530 125.440 119.950 -0.067 0.000 2.458 283 F HA 0.820 5.349 4.527 0.003 0.000 0.336 283 F C 0.493 176.469 175.800 0.294 0.000 1.114 283 F CA -0.137 57.940 58.000 0.128 0.000 0.987 283 F CB 2.011 41.114 39.000 0.173 0.000 1.130 283 F HN 0.713 nan 8.300 nan 0.000 0.458 284 A N 3.584 126.672 122.820 0.447 0.000 2.386 284 A HA 0.711 5.033 4.320 0.003 0.000 0.311 284 A C -1.838 175.775 177.584 0.049 0.000 1.068 284 A CA -0.585 51.612 52.037 0.267 0.000 0.743 284 A CB 0.960 20.040 19.000 0.134 0.000 1.258 284 A HN 0.660 nan 8.150 nan 0.000 0.429 285 F N 2.270 121.732 119.950 -0.814 0.000 2.404 285 F HA 0.635 5.164 4.527 0.003 0.000 0.354 285 F C -0.406 175.127 175.800 -0.446 0.000 1.122 285 F CA -0.133 57.201 58.000 -1.110 0.000 1.080 285 F CB 0.902 38.557 39.000 -2.242 0.000 1.131 285 F HN 0.722 nan 8.300 nan 0.000 0.471 286 H N 7.747 126.051 119.070 -1.277 0.000 2.609 286 H HA 0.428 4.986 4.556 0.003 0.000 0.344 286 H C -2.324 172.269 175.328 -1.225 0.000 1.040 286 H CA -2.330 53.018 56.048 -1.168 0.000 1.216 286 H CB 2.146 31.182 29.762 -1.210 0.000 1.529 286 H HN 0.324 nan 8.280 nan 0.000 0.519 287 P HA -0.229 nan 4.420 nan 0.000 0.215 287 P C 0.953 177.855 177.300 -0.663 0.000 1.163 287 P CA 1.920 64.513 63.100 -0.844 0.000 0.894 287 P CB 0.264 31.620 31.700 -0.573 0.000 0.791 288 K N -0.904 119.021 120.400 -0.791 0.000 2.374 288 K HA -0.169 4.153 4.320 0.003 0.000 0.202 288 K C 1.830 178.292 176.600 -0.229 0.000 1.044 288 K CA 1.027 57.085 56.287 -0.382 0.000 0.933 288 K CB -0.613 31.751 32.500 -0.225 0.000 0.745 288 K HN 0.255 nan 8.250 nan 0.000 0.474 289 L N 0.807 121.862 121.223 -0.280 0.000 2.249 289 L HA -0.009 4.333 4.340 0.003 0.000 0.207 289 L C 0.716 177.546 176.870 -0.067 0.000 1.090 289 L CA -0.186 54.579 54.840 -0.126 0.000 0.802 289 L CB -0.165 41.820 42.059 -0.124 0.000 0.947 289 L HN -0.030 nan 8.230 nan 0.000 0.453 290 V N 0.936 120.775 119.914 -0.126 0.000 2.539 290 V HA 0.245 4.367 4.120 0.003 0.000 0.294 290 V C 0.722 176.824 176.094 0.012 0.000 0.994 290 V CA -0.207 62.090 62.300 -0.005 0.000 1.169 290 V CB -1.454 30.380 31.823 0.017 0.000 0.898 290 V HN 0.502 nan 8.190 nan 0.000 0.471 291 G N 2.592 111.421 108.800 0.048 0.000 2.686 291 G HA2 0.086 4.048 3.960 0.003 0.000 0.211 291 G HA3 0.086 4.048 3.960 0.003 0.000 0.211 291 G C -0.177 174.739 174.900 0.027 0.000 0.829 291 G CA 0.334 45.456 45.100 0.037 0.000 0.993 291 G HN 2.114 nan 8.290 nan 0.000 0.330 292 S N 0.405 116.130 115.700 0.041 0.000 2.625 292 S HA 0.711 5.183 4.470 0.003 0.000 0.271 292 S C 1.077 175.700 174.600 0.038 0.000 1.161 292 S CA 0.749 58.972 58.200 0.039 0.000 0.820 292 S CB 1.476 64.712 63.200 0.059 0.000 1.137 292 S HN 1.734 nan 8.310 nan 0.000 0.470 293 S N 1.316 117.036 115.700 0.034 0.000 2.805 293 S HA 0.143 4.614 4.470 0.003 0.000 0.230 293 S C 0.663 175.282 174.600 0.031 0.000 0.968 293 S CA 1.098 59.315 58.200 0.028 0.000 0.976 293 S CB -0.947 62.269 63.200 0.026 0.000 0.787 293 S HN 0.680 nan 8.310 nan 0.000 0.533 294 T N -0.460 114.119 114.554 0.041 0.000 2.819 294 T HA 0.433 4.784 4.350 0.003 0.000 0.271 294 T C 0.558 175.198 174.700 -0.100 0.000 0.986 294 T CA -0.618 61.488 62.100 0.010 0.000 0.989 294 T CB 1.334 70.296 68.868 0.157 0.000 1.396 294 T HN 0.094 nan 8.240 nan 0.000 0.597 295 K N -0.442 119.748 120.400 -0.350 0.000 2.374 295 K HA 0.231 4.553 4.320 0.003 0.000 0.196 295 K C -0.495 175.865 176.600 -0.400 0.000 1.023 295 K CA 0.454 56.503 56.287 -0.398 0.000 1.103 295 K CB -0.242 31.970 32.500 -0.481 0.000 0.848 295 K HN 0.581 nan 8.250 nan 0.000 0.528 296 Y N -0.112 120.244 120.300 0.093 0.000 2.783 296 Y HA 0.295 4.847 4.550 0.003 0.000 0.382 296 Y C 1.194 177.149 175.900 0.092 0.000 1.076 296 Y CA -0.594 57.576 58.100 0.116 0.000 1.530 296 Y CB 0.521 39.050 38.460 0.115 0.000 1.546 296 Y HN -0.077 nan 8.280 nan 0.000 0.537 297 S N 0.341 116.136 115.700 0.158 0.000 2.368 297 S HA -0.180 4.292 4.470 0.003 0.000 0.224 297 S C 1.565 176.264 174.600 0.166 0.000 1.029 297 S CA 1.623 59.898 58.200 0.125 0.000 0.988 297 S CB -0.164 63.084 63.200 0.079 0.000 0.838 297 S HN 0.768 nan 8.310 nan 0.000 0.462 298 D N 0.542 121.077 120.400 0.225 0.000 2.392 298 D HA 0.126 4.768 4.640 0.003 0.000 0.228 298 D C 1.366 177.935 176.300 0.449 0.000 1.003 298 D CA 0.899 55.086 54.000 0.311 0.000 0.917 298 D CB -0.743 40.257 40.800 0.332 0.000 0.890 298 D HN 0.460 nan 8.370 nan 0.000 0.532 299 G N -0.669 108.308 108.800 0.295 0.000 2.299 299 G HA2 -0.264 3.698 3.960 0.003 0.000 0.237 299 G HA3 -0.264 3.698 3.960 0.003 0.000 0.237 299 G C -0.187 174.679 174.900 -0.057 0.000 1.027 299 G CA -0.099 45.000 45.100 -0.001 0.000 0.619 299 G HN 0.255 nan 8.290 nan 0.000 0.513 300 W N 0.999 122.496 121.300 0.329 0.000 2.261 300 W HA 0.782 5.443 4.660 0.003 0.000 0.323 300 W C 0.367 177.075 176.519 0.315 0.000 1.243 300 W CA -0.499 57.035 57.345 0.315 0.000 1.210 300 W CB 0.852 30.479 29.460 0.278 0.000 1.149 300 W HN 0.112 nan 8.180 nan 0.000 0.562 301 I N 2.434 123.283 120.570 0.464 0.000 2.752 301 I HA 0.144 4.316 4.170 0.003 0.000 0.295 301 I C -0.948 175.332 176.117 0.272 0.000 1.219 301 I CA -1.064 60.376 61.300 0.233 0.000 1.030 301 I CB 2.062 39.867 38.000 -0.326 0.000 1.259 301 I HN 0.508 nan 8.210 nan 0.000 0.423 302 E N 6.779 127.071 120.200 0.153 0.000 2.129 302 E HA 0.186 4.537 4.350 0.003 0.000 0.283 302 E C -0.101 176.356 176.600 -0.237 0.000 1.080 302 E CA 0.002 56.186 56.400 -0.359 0.000 0.867 302 E CB 0.899 30.189 29.700 -0.684 0.000 1.056 302 E HN 0.699 nan 8.360 nan 0.000 0.404 303 I N 3.337 123.757 120.570 -0.250 0.000 4.070 303 I HA 0.296 4.468 4.170 0.003 0.000 0.328 303 I C 0.050 176.051 176.117 -0.193 0.000 1.298 303 I CA 0.188 61.347 61.300 -0.235 0.000 1.173 303 I CB 0.438 38.215 38.000 -0.371 0.000 1.051 303 I HN 0.537 nan 8.210 nan 0.000 0.409 304 A N -0.708 122.011 122.820 -0.168 0.000 2.557 304 A HA 0.783 5.105 4.320 0.003 0.000 0.292 304 A C -0.820 176.747 177.584 -0.028 0.000 1.139 304 A CA -0.387 51.612 52.037 -0.063 0.000 0.665 304 A CB 1.294 20.272 19.000 -0.036 0.000 1.285 304 A HN 0.041 nan 8.150 nan 0.000 0.433 305 T N 0.079 114.673 114.554 0.066 0.000 2.883 305 T HA 0.846 5.197 4.350 0.003 0.000 0.296 305 T C -1.184 173.612 174.700 0.159 0.000 1.117 305 T CA 0.024 62.144 62.100 0.033 0.000 1.006 305 T CB 1.457 70.373 68.868 0.080 0.000 1.191 305 T HN 1.865 nan 8.240 nan 0.000 0.508 306 F N -1.793 118.114 119.950 -0.071 0.000 2.793 306 F HA 0.752 5.280 4.527 0.003 0.000 0.316 306 F C -0.774 174.689 175.800 -0.562 0.000 1.147 306 F CA -0.766 57.117 58.000 -0.196 0.000 0.930 306 F CB 0.695 39.625 39.000 -0.116 0.000 1.277 306 F HN 1.016 nan 8.300 nan 0.000 0.443 307 G N 1.164 109.701 108.800 -0.438 0.000 2.441 307 G HA2 0.562 4.524 3.960 0.003 0.000 0.294 307 G HA3 0.562 4.524 3.960 0.003 0.000 0.294 307 G C -2.459 172.239 174.900 -0.336 0.000 1.393 307 G CA -0.873 43.781 45.100 -0.744 0.000 0.796 307 G HN 0.677 nan 8.290 nan 0.000 0.494 308 I N 0.372 120.879 120.570 -0.105 0.000 2.428 308 I HA 0.343 4.515 4.170 0.003 0.000 0.296 308 I C -0.273 176.033 176.117 0.315 0.000 0.985 308 I CA -0.612 60.730 61.300 0.070 0.000 1.260 308 I CB 1.168 39.206 38.000 0.064 0.000 1.389 308 I HN 0.445 nan 8.210 nan 0.000 0.484 309 Y N 3.935 124.428 120.300 0.321 0.000 2.496 309 Y HA 0.078 4.630 4.550 0.003 0.000 0.334 309 Y C 1.254 177.300 175.900 0.243 0.000 1.080 309 Y CA -0.299 58.000 58.100 0.330 0.000 1.355 309 Y CB 0.899 39.544 38.460 0.307 0.000 1.193 309 Y HN 0.574 nan 8.280 nan 0.000 0.523 310 S N 6.623 122.551 115.700 0.380 0.000 2.593 310 S HA -0.039 4.433 4.470 0.003 0.000 0.300 310 S C -1.151 173.565 174.600 0.194 0.000 1.267 310 S CA -1.243 57.087 58.200 0.216 0.000 1.065 310 S CB 0.466 63.748 63.200 0.137 0.000 0.807 310 S HN 0.537 nan 8.310 nan 0.000 0.499 311 P HA -0.053 nan 4.420 nan 0.000 0.234 311 P C 1.033 178.388 177.300 0.091 0.000 1.162 311 P CA 0.798 63.971 63.100 0.120 0.000 0.759 311 P CB -0.148 31.603 31.700 0.085 0.000 0.813 312 T N 0.430 115.032 114.554 0.080 0.000 2.684 312 T HA 0.034 4.386 4.350 0.003 0.000 0.253 312 T C 2.079 176.791 174.700 0.021 0.000 1.057 312 T CA 1.495 63.620 62.100 0.042 0.000 1.162 312 T CB -0.859 68.027 68.868 0.030 0.000 0.868 312 T HN 0.045 nan 8.240 nan 0.000 0.409 313 A N 1.185 123.992 122.820 -0.022 0.000 1.986 313 A HA -0.066 4.256 4.320 0.003 0.000 0.220 313 A C 2.197 179.747 177.584 -0.056 0.000 1.171 313 A CA 1.298 53.226 52.037 -0.182 0.000 0.640 313 A CB -0.915 17.779 19.000 -0.510 0.000 0.811 313 A HN 0.340 nan 8.150 nan 0.000 0.451 314 L N -0.528 120.767 121.223 0.120 0.000 2.042 314 L HA -0.175 4.167 4.340 0.003 0.000 0.210 314 L C 2.960 179.944 176.870 0.191 0.000 1.076 314 L CA 1.994 56.974 54.840 0.234 0.000 0.749 314 L CB -1.011 41.188 42.059 0.233 0.000 0.893 314 L HN 0.413 nan 8.230 nan 0.000 0.432 315 A N -1.419 121.468 122.820 0.112 0.000 1.930 315 A HA -0.153 4.169 4.320 0.003 0.000 0.217 315 A C 2.083 179.697 177.584 0.050 0.000 1.175 315 A CA 1.079 53.158 52.037 0.070 0.000 0.627 315 A CB -0.416 18.604 19.000 0.033 0.000 0.815 315 A HN 0.377 nan 8.150 nan 0.000 0.443 316 E N -1.277 118.946 120.200 0.038 0.000 2.393 316 E HA -0.187 4.165 4.350 0.003 0.000 0.201 316 E C 0.088 176.544 176.600 -0.240 0.000 1.025 316 E CA 1.095 57.445 56.400 -0.083 0.000 0.856 316 E CB -0.195 29.458 29.700 -0.079 0.000 0.771 316 E HN 0.855 nan 8.360 nan 0.000 0.526 317 Y N -0.641 119.661 120.300 0.004 0.000 2.717 317 Y HA 0.130 4.682 4.550 0.003 0.000 0.250 317 Y C 0.279 176.204 175.900 0.043 0.000 1.149 317 Y CA -0.705 57.423 58.100 0.047 0.000 1.211 317 Y CB 0.663 39.195 38.460 0.121 0.000 1.289 317 Y HN -0.125 nan 8.280 nan 0.000 0.552 318 D N 1.462 121.941 120.400 0.131 0.000 2.699 318 D HA -0.217 4.425 4.640 0.003 0.000 0.239 318 D C -0.544 175.824 176.300 0.114 0.000 1.136 318 D CA 0.515 54.566 54.000 0.085 0.000 0.668 318 D CB -0.752 40.073 40.800 0.041 0.000 1.060 318 D HN 0.348 nan 8.370 nan 0.000 0.429 319 I N 1.567 122.230 120.570 0.155 0.000 2.297 319 I HA 0.150 4.322 4.170 0.003 0.000 0.291 319 I C -0.733 175.452 176.117 0.114 0.000 1.033 319 I CA -1.765 59.632 61.300 0.163 0.000 1.253 319 I CB 1.484 39.610 38.000 0.210 0.000 1.396 319 I HN -0.062 nan 8.210 nan 0.000 0.476 320 P HA -0.115 nan 4.420 nan 0.000 0.217 320 P C 0.093 177.311 177.300 -0.136 0.000 1.154 320 P CA 1.208 64.245 63.100 -0.104 0.000 0.841 320 P CB 0.191 31.730 31.700 -0.269 0.000 0.788 321 Y N 1.524 121.856 120.300 0.053 0.000 2.307 321 Y HA 0.308 4.860 4.550 0.003 0.000 0.324 321 Y C -1.435 174.504 175.900 0.065 0.000 1.238 321 Y CA -2.630 55.497 58.100 0.045 0.000 1.280 321 Y CB -0.435 38.040 38.460 0.025 0.000 1.248 321 Y HN 0.013 nan 8.280 nan 0.000 0.508 322 P HA 0.180 nan 4.420 nan 0.000 0.274 322 P C -1.140 176.250 177.300 0.149 0.000 1.256 322 P CA -0.207 62.996 63.100 0.172 0.000 0.795 322 P CB 1.910 33.685 31.700 0.126 0.000 1.038 323 V N 2.583 122.584 119.914 0.145 0.000 2.711 323 V HA 0.373 4.495 4.120 0.003 0.000 0.304 323 V C -0.673 175.400 176.094 -0.036 0.000 1.097 323 V CA -0.906 61.436 62.300 0.071 0.000 0.906 323 V CB 1.873 33.782 31.823 0.145 0.000 1.015 323 V HN 0.518 nan 8.190 nan 0.000 0.427 324 M N 6.088 125.622 119.600 -0.110 0.000 2.274 324 M HA 0.477 4.959 4.480 0.003 0.000 0.344 324 M C -0.598 175.555 176.300 -0.245 0.000 1.161 324 M CA 0.271 55.476 55.300 -0.158 0.000 1.126 324 M CB 0.878 33.392 32.600 -0.143 0.000 1.522 324 M HN 0.971 nan 8.290 nan 0.000 0.461 325 N N 5.277 123.845 118.700 -0.221 0.000 2.519 325 N HA 0.288 5.029 4.740 0.003 0.000 0.291 325 N C -2.259 173.266 175.510 0.024 0.000 1.107 325 N CA -0.636 52.289 53.050 -0.208 0.000 0.904 325 N CB 1.603 39.827 38.487 -0.438 0.000 1.500 325 N HN 0.591 nan 8.380 nan 0.000 0.510 326 L N 3.200 124.447 121.223 0.040 0.000 2.334 326 L HA 0.758 5.100 4.340 0.003 0.000 0.276 326 L C -0.280 176.702 176.870 0.186 0.000 1.014 326 L CA -0.180 54.746 54.840 0.144 0.000 0.815 326 L CB 1.259 43.341 42.059 0.039 0.000 1.268 326 L HN 0.806 nan 8.230 nan 0.000 0.428 327 G N 5.826 114.755 108.800 0.214 0.000 3.712 327 G HA2 0.249 4.211 3.960 0.003 0.000 0.327 327 G HA3 0.249 4.211 3.960 0.003 0.000 0.327 327 G C -0.757 174.246 174.900 0.171 0.000 1.566 327 G CA -0.353 44.880 45.100 0.222 0.000 0.953 327 G HN 0.468 nan 8.290 nan 0.000 0.488 328 L N 2.434 123.737 121.223 0.132 0.000 2.462 328 L HA 0.504 4.845 4.340 0.003 0.000 0.272 328 L C 0.725 177.645 176.870 0.083 0.000 1.166 328 L CA 0.356 55.214 54.840 0.029 0.000 0.880 328 L CB 0.593 42.600 42.059 -0.087 0.000 1.142 328 L HN 0.342 nan 8.230 nan 0.000 0.473 329 G N 4.598 113.432 108.800 0.058 0.000 2.333 329 G HA2 0.422 4.383 3.960 0.003 0.000 0.290 329 G HA3 0.422 4.383 3.960 0.003 0.000 0.290 329 G C 0.834 175.772 174.900 0.062 0.000 1.150 329 G CA -0.532 44.646 45.100 0.130 0.000 0.895 329 G HN 0.625 nan 8.290 nan 0.000 0.444 330 V N 3.144 123.124 119.914 0.110 0.000 2.223 330 V HA -0.186 3.935 4.120 0.003 0.000 0.244 330 V C 2.708 178.784 176.094 -0.030 0.000 1.045 330 V CA 2.315 64.624 62.300 0.015 0.000 1.000 330 V CB -0.741 31.096 31.823 0.024 0.000 0.635 330 V HN 0.716 nan 8.190 nan 0.000 0.445 331 E N -0.033 120.176 120.200 0.015 0.000 2.172 331 E HA -0.319 4.032 4.350 0.003 0.000 0.213 331 E C 2.192 178.763 176.600 -0.048 0.000 1.051 331 E CA 2.353 58.730 56.400 -0.038 0.000 0.860 331 E CB -0.431 29.282 29.700 0.022 0.000 0.755 331 E HN 0.542 nan 8.360 nan 0.000 0.462 332 R N 0.332 120.819 120.500 -0.020 0.000 2.075 332 R HA -0.067 4.274 4.340 0.003 0.000 0.230 332 R C 2.421 178.701 176.300 -0.034 0.000 1.140 332 R CA 1.421 57.508 56.100 -0.023 0.000 0.928 332 R CB -0.676 29.605 30.300 -0.031 0.000 0.834 332 R HN 0.266 nan 8.270 nan 0.000 0.429 333 L N 0.462 121.646 121.223 -0.065 0.000 2.171 333 L HA -0.285 4.057 4.340 0.003 0.000 0.216 333 L C 2.316 179.173 176.870 -0.023 0.000 1.084 333 L CA 1.794 56.590 54.840 -0.074 0.000 0.771 333 L CB -0.432 41.498 42.059 -0.217 0.000 0.890 333 L HN 0.531 nan 8.230 nan 0.000 0.437 334 A N -0.642 122.147 122.820 -0.050 0.000 1.897 334 A HA -0.209 4.113 4.320 0.003 0.000 0.215 334 A C 2.168 179.794 177.584 0.070 0.000 1.181 334 A CA 1.552 53.563 52.037 -0.044 0.000 0.620 334 A CB -0.359 18.504 19.000 -0.228 0.000 0.821 334 A HN 0.458 nan 8.150 nan 0.000 0.443 335 M N -0.541 119.083 119.600 0.039 0.000 2.086 335 M HA -0.115 4.367 4.480 0.003 0.000 0.261 335 M C 2.155 178.555 176.300 0.166 0.000 1.067 335 M CA 1.603 56.991 55.300 0.147 0.000 1.116 335 M CB -0.660 32.003 32.600 0.104 0.000 1.348 335 M HN 0.361 nan 8.290 nan 0.000 0.407 336 I N 0.530 121.148 120.570 0.081 0.000 2.208 336 I HA -0.310 3.862 4.170 0.003 0.000 0.245 336 I C 2.345 178.491 176.117 0.047 0.000 1.097 336 I CA 1.375 62.696 61.300 0.036 0.000 1.363 336 I CB -0.371 37.612 38.000 -0.029 0.000 1.051 336 I HN 0.308 nan 8.210 nan 0.000 0.413 337 L N -0.842 120.440 121.223 0.099 0.000 2.023 337 L HA -0.197 4.145 4.340 0.003 0.000 0.205 337 L C 1.925 178.827 176.870 0.053 0.000 1.073 337 L CA 1.453 56.359 54.840 0.109 0.000 0.745 337 L CB -0.641 41.594 42.059 0.294 0.000 0.900 337 L HN 0.203 nan 8.230 nan 0.000 0.435 338 Y N 0.334 120.683 120.300 0.081 0.000 2.470 338 Y HA 0.298 4.850 4.550 0.003 0.000 0.284 338 Y C 1.314 177.255 175.900 0.068 0.000 1.188 338 Y CA -0.325 57.851 58.100 0.127 0.000 1.269 338 Y CB -0.510 38.095 38.460 0.241 0.000 1.094 338 Y HN 0.225 nan 8.280 nan 0.000 0.518 339 G N 0.736 109.619 108.800 0.138 0.000 2.331 339 G HA2 -0.304 3.657 3.960 0.003 0.000 0.254 339 G HA3 -0.304 3.657 3.960 0.003 0.000 0.254 339 G C -0.944 173.885 174.900 -0.117 0.000 0.879 339 G CA -0.108 44.994 45.100 0.003 0.000 1.287 339 G HN 0.361 nan 8.290 nan 0.000 0.383 340 Y N -0.214 120.112 120.300 0.044 0.000 2.553 340 Y HA 0.515 5.067 4.550 0.003 0.000 0.347 340 Y C 0.757 176.688 175.900 0.052 0.000 1.019 340 Y CA -1.122 57.003 58.100 0.041 0.000 1.032 340 Y CB 2.025 40.500 38.460 0.025 0.000 1.284 340 Y HN 0.204 nan 8.280 nan 0.000 0.466 341 D N -0.424 120.103 120.400 0.212 0.000 2.463 341 D HA -0.012 4.630 4.640 0.003 0.000 0.237 341 D C -0.419 175.975 176.300 0.158 0.000 1.013 341 D CA 0.939 55.036 54.000 0.161 0.000 0.910 341 D CB 0.429 41.297 40.800 0.115 0.000 1.080 341 D HN 0.432 nan 8.370 nan 0.000 0.498 342 D N 0.716 121.216 120.400 0.165 0.000 2.373 342 D HA 0.108 4.749 4.640 0.003 0.000 0.227 342 D C 1.517 177.882 176.300 0.108 0.000 1.091 342 D CA -0.395 53.688 54.000 0.138 0.000 0.840 342 D CB 1.529 42.417 40.800 0.147 0.000 1.060 342 D HN -0.282 nan 8.370 nan 0.000 0.502 343 V N 5.543 125.505 119.914 0.079 0.000 2.232 343 V HA -0.417 3.705 4.120 0.003 0.000 0.254 343 V C 2.336 178.436 176.094 0.010 0.000 1.058 343 V CA 2.528 64.847 62.300 0.032 0.000 1.048 343 V CB -0.620 31.232 31.823 0.048 0.000 0.668 343 V HN 0.641 nan 8.190 nan 0.000 0.462 344 R N 0.137 120.675 120.500 0.063 0.000 2.119 344 R HA -0.204 4.138 4.340 0.003 0.000 0.246 344 R C 2.297 178.504 176.300 -0.155 0.000 1.146 344 R CA 1.781 57.905 56.100 0.040 0.000 0.962 344 R CB -0.496 29.937 30.300 0.221 0.000 0.863 344 R HN 0.518 nan 8.270 nan 0.000 0.442 345 K N -0.089 120.314 120.400 0.005 0.000 2.211 345 K HA -0.048 4.274 4.320 0.003 0.000 0.203 345 K C 2.032 178.633 176.600 0.003 0.000 1.050 345 K CA 1.004 57.313 56.287 0.037 0.000 0.945 345 K CB -0.035 32.585 32.500 0.200 0.000 0.732 345 K HN 0.224 nan 8.250 nan 0.000 0.451 346 M N 0.493 120.039 119.600 -0.089 0.000 2.155 346 M HA -0.107 4.375 4.480 0.003 0.000 0.258 346 M C 2.188 178.285 176.300 -0.339 0.000 1.092 346 M CA 1.350 56.396 55.300 -0.423 0.000 1.153 346 M CB -0.399 31.746 32.600 -0.758 0.000 1.316 346 M HN 0.025 nan 8.290 nan 0.000 0.431 347 V N 0.451 120.185 119.914 -0.300 0.000 2.287 347 V HA -0.250 3.872 4.120 0.003 0.000 0.248 347 V C 0.257 176.006 176.094 -0.576 0.000 1.053 347 V CA 1.633 63.725 62.300 -0.346 0.000 1.027 347 V CB -0.531 31.024 31.823 -0.447 0.000 0.646 347 V HN 0.544 nan 8.190 nan 0.000 0.447 348 Y N 1.520 121.687 120.300 -0.222 0.000 2.902 348 Y HA 0.441 4.993 4.550 0.003 0.000 0.353 348 Y C -1.537 174.185 175.900 -0.297 0.000 1.116 348 Y CA -2.152 55.792 58.100 -0.259 0.000 1.222 348 Y CB 0.613 38.915 38.460 -0.264 0.000 1.302 348 Y HN 0.309 nan 8.280 nan 0.000 0.590 349 P HA -0.110 nan 4.420 nan 0.000 0.219 349 P C 0.813 178.165 177.300 0.086 0.000 1.154 349 P CA 1.149 64.266 63.100 0.029 0.000 0.826 349 P CB 0.692 32.441 31.700 0.081 0.000 0.795 350 Q N 0.240 120.073 119.800 0.054 0.000 2.096 350 Q HA -0.081 4.261 4.340 0.003 0.000 0.204 350 Q C 2.398 178.445 176.000 0.079 0.000 0.982 350 Q CA 1.406 57.238 55.803 0.048 0.000 0.850 350 Q CB -1.180 27.564 28.738 0.009 0.000 0.901 350 Q HN 0.273 nan 8.270 nan 0.000 0.422 351 I N -0.196 120.446 120.570 0.120 0.000 2.286 351 I HA -0.256 3.916 4.170 0.003 0.000 0.248 351 I C 1.147 177.459 176.117 0.326 0.000 1.115 351 I CA 1.164 62.578 61.300 0.189 0.000 1.392 351 I CB -0.198 37.934 38.000 0.219 0.000 1.065 351 I HN 0.359 nan 8.210 nan 0.000 0.418 352 H N 0.565 119.704 119.070 0.115 0.000 2.645 352 H HA 0.157 4.715 4.556 0.003 0.000 0.300 352 H C 1.291 176.749 175.328 0.218 0.000 1.065 352 H CA 0.117 56.253 56.048 0.146 0.000 1.173 352 H CB -0.142 29.700 29.762 0.133 0.000 1.383 352 H HN 0.461 nan 8.280 nan 0.000 0.566 353 G N 2.014 111.023 108.800 0.348 0.000 2.361 353 G HA2 -0.310 3.652 3.960 0.003 0.000 0.294 353 G HA3 -0.310 3.652 3.960 0.003 0.000 0.294 353 G C 0.648 175.836 174.900 0.481 0.000 1.004 353 G CA 0.244 45.640 45.100 0.494 0.000 0.870 353 G HN 0.457 nan 8.290 nan 0.000 0.510 354 E N -0.309 120.079 120.200 0.314 0.000 2.335 354 E HA 0.158 4.509 4.350 0.003 0.000 0.191 354 E C 1.763 178.503 176.600 0.234 0.000 1.077 354 E CA -0.152 56.407 56.400 0.264 0.000 1.010 354 E CB -0.173 29.661 29.700 0.224 0.000 1.141 354 E HN 0.895 nan 8.360 nan 0.000 0.452 355 I N -1.623 119.104 120.570 0.261 0.000 2.945 355 I HA 0.312 4.484 4.170 0.003 0.000 0.292 355 I C 0.009 176.305 176.117 0.298 0.000 1.093 355 I CA -0.412 61.010 61.300 0.203 0.000 1.336 355 I CB 0.835 38.916 38.000 0.135 0.000 1.435 355 I HN -0.200 nan 8.210 nan 0.000 0.593 356 K N 4.817 125.327 120.400 0.183 0.000 2.579 356 K HA 0.460 4.782 4.320 0.003 0.000 0.257 356 K C -2.137 174.426 176.600 -0.062 0.000 0.950 356 K CA -0.639 55.775 56.287 0.212 0.000 0.862 356 K CB 1.455 34.064 32.500 0.183 0.000 1.317 356 K HN 0.818 nan 8.250 nan 0.000 0.436 357 L N 2.670 123.740 121.223 -0.256 0.000 2.375 357 L HA 0.522 4.864 4.340 0.003 0.000 0.268 357 L C 0.438 177.272 176.870 -0.060 0.000 1.058 357 L CA -0.842 53.804 54.840 -0.323 0.000 0.803 357 L CB 1.875 43.541 42.059 -0.656 0.000 1.212 357 L HN 0.847 nan 8.230 nan 0.000 0.451 358 S N -1.335 114.329 115.700 -0.059 0.000 2.713 358 S HA 0.238 4.709 4.470 0.003 0.000 0.283 358 S C 0.379 174.970 174.600 -0.014 0.000 1.161 358 S CA -0.847 57.343 58.200 -0.016 0.000 0.999 358 S CB 1.626 64.820 63.200 -0.011 0.000 1.039 358 S HN 0.567 nan 8.310 nan 0.000 0.548 359 D N 0.313 120.704 120.400 -0.015 0.000 2.106 359 D HA -0.129 4.513 4.640 0.003 0.000 0.191 359 D C 1.787 178.078 176.300 -0.016 0.000 0.997 359 D CA 1.180 55.170 54.000 -0.017 0.000 0.834 359 D CB -0.421 40.365 40.800 -0.023 0.000 0.956 359 D HN 0.433 nan 8.370 nan 0.000 0.448 360 L N 1.196 122.413 121.223 -0.010 0.000 2.131 360 L HA -0.135 4.207 4.340 0.003 0.000 0.210 360 L C 1.501 178.337 176.870 -0.057 0.000 1.092 360 L CA 1.789 56.618 54.840 -0.019 0.000 0.759 360 L CB -0.415 41.655 42.059 0.018 0.000 0.903 360 L HN -0.110 nan 8.230 nan 0.000 0.435 361 D N -0.724 119.643 120.400 -0.056 0.000 2.183 361 D HA -0.095 4.546 4.640 0.003 0.000 0.203 361 D C 2.281 178.523 176.300 -0.095 0.000 0.969 361 D CA 1.288 55.236 54.000 -0.087 0.000 0.842 361 D CB 0.226 40.961 40.800 -0.107 0.000 0.957 361 D HN 0.440 nan 8.370 nan 0.000 0.484 362 I N 1.125 121.655 120.570 -0.067 0.000 2.233 362 I HA -0.186 3.986 4.170 0.003 0.000 0.243 362 I C 2.564 178.643 176.117 -0.064 0.000 1.093 362 I CA 0.669 61.941 61.300 -0.047 0.000 1.380 362 I CB -0.166 37.835 38.000 0.001 0.000 1.067 362 I HN -0.116 nan 8.210 nan 0.000 0.413 363 A N 0.741 123.522 122.820 -0.064 0.000 1.978 363 A HA -0.256 4.066 4.320 0.003 0.000 0.220 363 A C 2.419 179.933 177.584 -0.117 0.000 1.170 363 A CA 1.728 53.718 52.037 -0.077 0.000 0.636 363 A CB -0.679 18.282 19.000 -0.065 0.000 0.810 363 A HN 0.376 nan 8.150 nan 0.000 0.448 364 R N -0.650 119.768 120.500 -0.137 0.000 2.148 364 R HA -0.061 4.281 4.340 0.003 0.000 0.223 364 R C 1.155 177.365 176.300 -0.150 0.000 1.088 364 R CA 1.127 57.126 56.100 -0.167 0.000 0.985 364 R CB -0.036 30.163 30.300 -0.169 0.000 0.880 364 R HN 0.393 nan 8.270 nan 0.000 0.451 365 E N 0.391 120.511 120.200 -0.132 0.000 2.442 365 E HA 0.026 4.378 4.350 0.003 0.000 0.195 365 E C 0.202 176.691 176.600 -0.185 0.000 1.030 365 E CA 0.260 56.577 56.400 -0.137 0.000 0.869 365 E CB 0.308 29.948 29.700 -0.099 0.000 0.857 365 E HN 0.397 nan 8.360 nan 0.000 0.505 366 I N 2.767 123.233 120.570 -0.173 0.000 2.293 366 I HA 0.001 4.173 4.170 0.003 0.000 0.299 366 I C 0.456 176.412 176.117 -0.269 0.000 1.153 366 I CA -0.071 61.107 61.300 -0.205 0.000 1.302 366 I CB 0.052 37.982 38.000 -0.117 0.000 1.460 366 I HN -0.344 nan 8.210 nan 0.000 0.552 367 K N 4.163 124.275 120.400 -0.479 0.000 2.209 367 K HA 0.532 4.854 4.320 0.003 0.000 0.238 367 K C -0.561 175.833 176.600 -0.343 0.000 1.028 367 K CA -0.530 55.483 56.287 -0.456 0.000 0.935 367 K CB 1.001 33.137 32.500 -0.607 0.000 1.162 367 K HN 0.164 nan 8.250 nan 0.000 0.485 368 V N 2.398 122.215 119.914 -0.163 0.000 2.334 368 V HA 0.151 4.273 4.120 0.003 0.000 0.281 368 V C 0.960 177.127 176.094 0.122 0.000 1.016 368 V CA -0.594 61.685 62.300 -0.036 0.000 0.832 368 V CB 1.154 32.895 31.823 -0.136 0.000 0.999 368 V HN 0.638 nan 8.190 nan 0.000 0.439 369 K N 4.037 124.596 120.400 0.265 0.000 1.970 369 K HA -0.091 4.231 4.320 0.003 0.000 0.225 369 K C 0.832 177.409 176.600 -0.039 0.000 1.045 369 K CA 1.615 57.977 56.287 0.124 0.000 1.002 369 K CB 0.040 32.497 32.500 -0.071 0.000 0.743 369 K HN 0.612 nan 8.250 nan 0.000 0.445 370 E N 1.056 121.178 120.200 -0.130 0.000 2.104 370 E HA 0.103 4.454 4.350 0.003 0.000 0.278 370 E C -1.019 175.575 176.600 -0.009 0.000 1.127 370 E CA 0.009 56.341 56.400 -0.114 0.000 0.897 370 E CB 0.839 30.380 29.700 -0.266 0.000 1.043 370 E HN 0.060 nan 8.360 nan 0.000 0.410 371 V N 5.585 125.496 119.914 -0.005 0.000 2.638 371 V HA 0.237 4.359 4.120 0.003 0.000 0.306 371 V C -2.009 174.105 176.094 0.032 0.000 1.052 371 V CA -2.072 60.228 62.300 -0.000 0.000 0.885 371 V CB 2.151 33.917 31.823 -0.095 0.000 0.999 371 V HN 0.480 nan 8.190 nan 0.000 0.424 372 P HA -0.040 nan 4.420 nan 0.000 0.275 372 P C -0.078 177.239 177.300 0.028 0.000 1.255 372 P CA 0.488 63.626 63.100 0.064 0.000 0.843 372 P CB 0.478 32.237 31.700 0.099 0.000 0.948 373 Q N -2.314 117.497 119.800 0.018 0.000 2.063 373 Q HA 0.167 4.508 4.340 0.003 0.000 0.234 373 Q C -0.609 175.397 176.000 0.009 0.000 0.748 373 Q CA 0.580 56.388 55.803 0.010 0.000 0.915 373 Q CB 0.581 29.322 28.738 0.005 0.000 1.188 373 Q HN 0.370 nan 8.270 nan 0.000 0.456 374 T N -0.231 114.328 114.554 0.007 0.000 2.841 374 T HA 0.580 4.932 4.350 0.003 0.000 0.283 374 T C 0.842 175.545 174.700 0.004 0.000 1.000 374 T CA 0.077 62.180 62.100 0.006 0.000 0.977 374 T CB 1.677 70.546 68.868 0.002 0.000 0.979 374 T HN 0.140 nan 8.240 nan 0.000 0.446 375 A N 2.815 125.644 122.820 0.015 0.000 2.054 375 A HA -0.139 4.183 4.320 0.003 0.000 0.223 375 A C 2.154 179.741 177.584 0.005 0.000 1.169 375 A CA 2.005 54.055 52.037 0.021 0.000 0.655 375 A CB -1.021 18.000 19.000 0.034 0.000 0.812 375 A HN 0.684 nan 8.150 nan 0.000 0.462 376 V N -0.382 119.524 119.914 -0.014 0.000 2.229 376 V HA -0.135 3.987 4.120 0.003 0.000 0.243 376 V C 2.887 178.859 176.094 -0.203 0.000 1.042 376 V CA 1.911 64.163 62.300 -0.079 0.000 1.000 376 V CB -1.775 30.020 31.823 -0.047 0.000 0.637 376 V HN 0.568 nan 8.190 nan 0.000 0.446 377 G N 0.269 108.983 108.800 -0.143 0.000 2.503 377 G HA2 -0.266 3.696 3.960 0.003 0.000 0.221 377 G HA3 -0.266 3.696 3.960 0.003 0.000 0.221 377 G C 1.567 176.412 174.900 -0.093 0.000 1.131 377 G CA 0.985 46.003 45.100 -0.136 0.000 0.756 377 G HN 0.335 nan 8.290 nan 0.000 0.572 378 L N 0.231 121.438 121.223 -0.027 0.000 2.127 378 L HA -0.038 4.303 4.340 0.003 0.000 0.211 378 L C 2.687 179.549 176.870 -0.013 0.000 1.089 378 L CA 1.829 56.692 54.840 0.038 0.000 0.757 378 L CB -0.594 41.500 42.059 0.059 0.000 0.899 378 L HN 0.335 nan 8.230 nan 0.000 0.434 379 K N -1.110 119.241 120.400 -0.082 0.000 2.137 379 K HA -0.076 4.245 4.320 0.003 0.000 0.202 379 K C 1.967 178.451 176.600 -0.192 0.000 1.052 379 K CA 0.429 56.668 56.287 -0.080 0.000 0.961 379 K CB 0.130 32.625 32.500 -0.008 0.000 0.741 379 K HN 0.087 nan 8.250 nan 0.000 0.452 380 I N 1.877 122.194 120.570 -0.422 0.000 2.118 380 I HA -0.315 3.857 4.170 0.003 0.000 0.241 380 I C 2.402 178.417 176.117 -0.169 0.000 1.070 380 I CA 1.630 62.669 61.300 -0.436 0.000 1.327 380 I CB -0.678 37.057 38.000 -0.442 0.000 1.034 380 I HN 0.118 nan 8.210 nan 0.000 0.405 381 A N -0.835 121.891 122.820 -0.156 0.000 1.873 381 A HA -0.279 4.042 4.320 0.003 0.000 0.215 381 A C 2.289 179.770 177.584 -0.173 0.000 1.186 381 A CA 1.801 53.729 52.037 -0.182 0.000 0.616 381 A CB -0.804 18.000 19.000 -0.326 0.000 0.823 381 A HN 0.431 nan 8.150 nan 0.000 0.442 382 Q N 0.626 120.346 119.800 -0.133 0.000 2.152 382 Q HA -0.195 4.147 4.340 0.003 0.000 0.206 382 Q C 2.305 178.297 176.000 -0.014 0.000 0.985 382 Q CA 2.613 58.379 55.803 -0.062 0.000 0.863 382 Q CB -0.377 28.361 28.738 -0.000 0.000 0.904 382 Q HN 0.827 nan 8.270 nan 0.000 0.422 383 S N -0.820 114.888 115.700 0.012 0.000 2.362 383 S HA -0.078 4.394 4.470 0.003 0.000 0.221 383 S C 1.946 176.586 174.600 0.067 0.000 1.032 383 S CA 0.982 59.226 58.200 0.073 0.000 0.973 383 S CB -0.678 62.618 63.200 0.159 0.000 0.849 383 S HN 0.460 nan 8.310 nan 0.000 0.465 384 I N 2.012 122.613 120.570 0.051 0.000 2.381 384 I HA -0.190 3.982 4.170 0.003 0.000 0.255 384 I C 2.324 178.478 176.117 0.062 0.000 1.140 384 I CA 0.982 62.327 61.300 0.075 0.000 1.404 384 I CB -0.712 37.335 38.000 0.079 0.000 1.075 384 I HN 0.230 nan 8.210 nan 0.000 0.433 385 V N 0.466 120.397 119.914 0.029 0.000 2.244 385 V HA -0.251 3.871 4.120 0.003 0.000 0.244 385 V C 2.390 178.505 176.094 0.036 0.000 1.042 385 V CA 1.899 64.218 62.300 0.032 0.000 1.006 385 V CB -0.669 31.156 31.823 0.003 0.000 0.641 385 V HN 0.301 nan 8.190 nan 0.000 0.446 386 E N 1.058 121.274 120.200 0.026 0.000 2.045 386 E HA -0.278 4.074 4.350 0.003 0.000 0.212 386 E C 2.424 179.006 176.600 -0.030 0.000 1.039 386 E CA 2.635 59.038 56.400 0.006 0.000 0.860 386 E CB -1.025 28.691 29.700 0.026 0.000 0.776 386 E HN 0.814 nan 8.360 nan 0.000 0.467 387 T N -1.669 112.892 114.554 0.012 0.000 2.788 387 T HA -0.078 4.274 4.350 0.003 0.000 0.268 387 T C 1.953 176.620 174.700 -0.054 0.000 1.044 387 T CA 1.550 63.653 62.100 0.005 0.000 1.139 387 T CB -0.353 68.596 68.868 0.136 0.000 0.867 387 T HN 0.195 nan 8.240 nan 0.000 0.454 388 A N 1.080 123.902 122.820 0.004 0.000 2.021 388 A HA 0.148 4.470 4.320 0.003 0.000 0.216 388 A C 2.255 179.852 177.584 0.022 0.000 1.163 388 A CA 1.245 53.283 52.037 0.003 0.000 0.676 388 A CB -0.569 18.463 19.000 0.055 0.000 0.818 388 A HN 0.665 nan 8.150 nan 0.000 0.453 389 E N 0.002 120.240 120.200 0.062 0.000 2.158 389 E HA -0.126 4.225 4.350 0.003 0.000 0.191 389 E C 1.711 178.329 176.600 0.031 0.000 0.982 389 E CA 1.038 57.527 56.400 0.149 0.000 0.823 389 E CB 0.025 29.773 29.700 0.081 0.000 0.766 389 E HN 0.637 nan 8.360 nan 0.000 0.468 390 K N -0.438 119.876 120.400 -0.143 0.000 2.056 390 K HA 0.041 4.363 4.320 0.003 0.000 0.205 390 K C 1.019 177.405 176.600 -0.356 0.000 1.035 390 K CA 0.462 56.576 56.287 -0.289 0.000 0.955 390 K CB -0.076 32.133 32.500 -0.483 0.000 0.769 390 K HN 0.141 nan 8.250 nan 0.000 0.447 391 H N 0.937 119.827 119.070 -0.301 0.000 3.332 391 H HA 0.179 4.737 4.556 0.003 0.000 0.235 391 H C 0.817 175.971 175.328 -0.290 0.000 1.633 391 H CA 0.100 55.904 56.048 -0.408 0.000 1.288 391 H CB -0.169 28.969 29.762 -1.040 0.000 1.547 391 H HN 0.301 nan 8.280 nan 0.000 0.622 392 A N 0.489 123.200 122.820 -0.181 0.000 2.016 392 A HA -0.012 4.309 4.320 0.003 0.000 0.217 392 A C 1.441 178.900 177.584 -0.209 0.000 1.162 392 A CA 0.397 52.240 52.037 -0.323 0.000 0.662 392 A CB 0.361 19.056 19.000 -0.509 0.000 0.812 392 A HN 0.234 nan 8.150 nan 0.000 0.450 393 S N 1.658 117.299 115.700 -0.098 0.000 2.497 393 S HA 0.290 4.762 4.470 0.003 0.000 0.193 393 S C -0.859 173.746 174.600 0.008 0.000 1.360 393 S CA -0.427 57.745 58.200 -0.047 0.000 1.204 393 S CB 0.026 63.208 63.200 -0.031 0.000 1.171 393 S HN 0.400 nan 8.310 nan 0.000 0.502 394 E N 2.365 122.586 120.200 0.035 0.000 2.149 394 E HA 0.251 4.603 4.350 0.003 0.000 0.255 394 E C -2.820 173.817 176.600 0.062 0.000 0.888 394 E CA -2.727 53.730 56.400 0.096 0.000 0.742 394 E CB 1.164 31.007 29.700 0.238 0.000 1.164 394 E HN 0.066 nan 8.360 nan 0.000 0.422 395 P HA -0.121 nan 4.420 nan 0.000 0.225 395 P C 0.137 177.442 177.300 0.007 0.000 1.054 395 P CA 0.541 63.647 63.100 0.010 0.000 1.244 395 P CB -0.279 31.423 31.700 0.003 0.000 1.310 396 S N 4.563 120.269 115.700 0.010 0.000 2.553 396 S HA 0.084 4.556 4.470 0.003 0.000 0.271 396 S C -2.059 172.533 174.600 -0.013 0.000 1.362 396 S CA -0.869 57.333 58.200 0.003 0.000 1.010 396 S CB -0.597 62.610 63.200 0.012 0.000 0.865 396 S HN 0.183 nan 8.310 nan 0.000 0.543 397 P HA 0.582 nan 4.420 nan 0.000 0.278 397 P C -0.912 176.341 177.300 -0.078 0.000 1.266 397 P CA -0.604 62.475 63.100 -0.033 0.000 0.807 397 P CB 0.424 32.104 31.700 -0.034 0.000 1.094 398 C N -2.357 116.874 119.300 -0.115 0.000 3.246 398 C HA 0.495 4.956 4.460 0.003 0.000 0.448 398 C C -0.241 174.531 174.990 -0.363 0.000 0.919 398 C CA -0.852 57.998 59.018 -0.280 0.000 1.207 398 C CB -0.260 27.281 27.740 -0.331 0.000 1.630 398 C HN 0.572 nan 8.230 nan 0.000 0.632 399 S N 1.207 116.643 115.700 -0.441 0.000 2.655 399 S HA 0.908 5.380 4.470 0.003 0.000 0.265 399 S C -1.030 173.182 174.600 -0.647 0.000 1.240 399 S CA -0.050 57.935 58.200 -0.359 0.000 0.986 399 S CB 0.612 63.598 63.200 -0.357 0.000 0.985 399 S HN 0.990 nan 8.310 nan 0.000 0.562 400 F N 1.468 121.368 119.950 -0.084 0.000 3.055 400 F HA 0.301 4.829 4.527 0.003 0.000 0.358 400 F C -0.685 175.184 175.800 0.115 0.000 1.262 400 F CA -0.848 57.125 58.000 -0.045 0.000 1.172 400 F CB 1.060 40.048 39.000 -0.020 0.000 1.503 400 F HN 0.477 nan 8.300 nan 0.000 0.621 401 L N 3.722 125.104 121.223 0.265 0.000 2.559 401 L HA 0.435 4.777 4.340 0.003 0.000 0.274 401 L C 0.598 177.686 176.870 0.363 0.000 1.205 401 L CA 0.868 55.961 54.840 0.422 0.000 0.907 401 L CB 0.529 42.748 42.059 0.267 0.000 1.153 401 L HN 0.764 nan 8.230 nan 0.000 0.490 402 A N 5.355 128.393 122.820 0.363 0.000 1.999 402 A HA 0.296 4.617 4.320 0.003 0.000 0.200 402 A C 0.294 178.053 177.584 0.291 0.000 1.363 402 A CA 0.115 52.316 52.037 0.275 0.000 0.844 402 A CB -0.025 19.120 19.000 0.241 0.000 0.954 402 A HN 0.654 nan 8.150 nan 0.000 0.481 403 F N -0.420 119.579 119.950 0.081 0.000 2.578 403 F HA 0.627 5.155 4.527 0.002 0.000 0.311 403 F C -1.333 174.487 175.800 0.034 0.000 1.094 403 F CA -0.757 57.270 58.000 0.044 0.000 0.923 403 F CB 1.941 40.950 39.000 0.014 0.000 1.230 403 F HN -0.005 nan 8.300 nan 0.000 0.450 404 E N 3.621 123.305 120.200 -0.860 0.000 2.373 404 E HA 0.652 5.004 4.350 0.003 0.000 0.251 404 E C -0.889 175.177 176.600 -0.890 0.000 0.923 404 E CA -0.345 55.694 56.400 -0.602 0.000 0.798 404 E CB 1.224 30.769 29.700 -0.257 0.000 1.303 404 E HN 1.011 nan 8.360 nan 0.000 0.412 405 G N 2.354 110.738 108.800 -0.694 0.000 2.495 405 G HA2 0.289 4.250 3.960 0.003 0.000 0.294 405 G HA3 0.289 4.250 3.960 0.003 0.000 0.294 405 G C -1.473 173.446 174.900 0.032 0.000 1.397 405 G CA -0.849 44.050 45.100 -0.335 0.000 0.790 405 G HN 0.339 nan 8.290 nan 0.000 0.486 406 E N 0.276 120.528 120.200 0.086 0.000 2.109 406 E HA 0.482 4.834 4.350 0.003 0.000 0.278 406 E C -0.460 176.223 176.600 0.138 0.000 0.954 406 E CA -0.537 55.922 56.400 0.098 0.000 0.779 406 E CB 0.925 30.657 29.700 0.055 0.000 1.093 406 E HN 0.477 nan 8.360 nan 0.000 0.401 407 M N 6.399 126.076 119.600 0.128 0.000 2.205 407 M HA 0.232 4.714 4.480 0.003 0.000 0.344 407 M C -0.181 176.151 176.300 0.055 0.000 1.085 407 M CA -0.053 55.303 55.300 0.094 0.000 1.001 407 M CB 0.613 33.259 32.600 0.077 0.000 1.626 407 M HN 0.898 nan 8.290 nan 0.000 0.442 408 M N 3.113 122.738 119.600 0.043 0.000 2.811 408 M HA -0.241 4.240 4.480 0.003 0.000 0.183 408 M C 0.678 176.996 176.300 0.029 0.000 0.618 408 M CA 1.310 56.628 55.300 0.030 0.000 0.633 408 M CB -2.560 30.053 32.600 0.021 0.000 2.305 408 M HN 1.118 nan 8.290 nan 0.000 0.472 409 G N 0.731 109.553 108.800 0.036 0.000 2.207 409 G HA2 -0.194 3.768 3.960 0.003 0.000 0.216 409 G HA3 -0.194 3.768 3.960 0.003 0.000 0.216 409 G C -0.328 174.590 174.900 0.029 0.000 1.053 409 G CA 0.110 45.229 45.100 0.030 0.000 0.764 409 G HN 0.549 nan 8.290 nan 0.000 0.495 410 R N -0.375 120.146 120.500 0.036 0.000 2.535 410 R HA 0.271 4.612 4.340 0.003 0.000 0.274 410 R C -0.540 175.785 176.300 0.042 0.000 1.090 410 R CA -1.092 55.027 56.100 0.032 0.000 0.930 410 R CB 0.842 31.158 30.300 0.027 0.000 1.223 410 R HN 0.118 nan 8.270 nan 0.000 0.441 411 N N 1.795 120.514 118.700 0.032 0.000 2.411 411 N HA 0.024 4.766 4.740 0.003 0.000 0.265 411 N C -0.865 174.670 175.510 0.041 0.000 1.266 411 N CA 0.674 53.743 53.050 0.031 0.000 0.889 411 N CB 0.861 39.359 38.487 0.019 0.000 1.069 411 N HN 0.183 nan 8.380 nan 0.000 0.476 412 V N 4.500 124.456 119.914 0.070 0.000 2.540 412 V HA 0.510 4.632 4.120 0.003 0.000 0.302 412 V C -0.070 176.078 176.094 0.089 0.000 1.035 412 V CA -0.840 61.519 62.300 0.097 0.000 0.873 412 V CB 1.857 33.790 31.823 0.182 0.000 0.992 412 V HN 0.655 nan 8.190 nan 0.000 0.428 413 R N 3.313 123.805 120.500 -0.015 0.000 2.569 413 R HA 0.772 5.113 4.340 0.003 0.000 0.293 413 R C -2.006 174.019 176.300 -0.458 0.000 1.186 413 R CA -0.584 55.421 56.100 -0.159 0.000 0.956 413 R CB 1.522 31.733 30.300 -0.147 0.000 1.196 413 R HN 0.352 nan 8.270 nan 0.000 0.444 414 V N 3.320 123.027 119.914 -0.346 0.000 2.630 414 V HA 0.557 4.678 4.120 0.003 0.000 0.305 414 V C -0.923 174.942 176.094 -0.382 0.000 1.046 414 V CA -0.701 61.383 62.300 -0.361 0.000 0.934 414 V CB 1.350 33.127 31.823 -0.077 0.000 1.003 414 V HN 0.562 nan 8.190 nan 0.000 0.451 415 Y N 1.160 121.524 120.300 0.107 0.000 2.545 415 Y HA 0.634 5.186 4.550 0.003 0.000 0.348 415 Y C -0.148 175.822 175.900 0.117 0.000 1.002 415 Y CA -1.391 56.777 58.100 0.113 0.000 1.039 415 Y CB 1.894 40.400 38.460 0.077 0.000 1.271 415 Y HN 0.279 nan 8.280 nan 0.000 0.467 416 V N 4.307 124.415 119.914 0.324 0.000 2.318 416 V HA 0.508 4.630 4.120 0.003 0.000 0.271 416 V C 0.036 176.264 176.094 0.224 0.000 1.030 416 V CA -0.558 61.880 62.300 0.230 0.000 0.844 416 V CB 0.288 32.237 31.823 0.210 0.000 1.015 416 V HN 0.660 nan 8.190 nan 0.000 0.460 417 V N 2.490 122.494 119.914 0.150 0.000 3.229 417 V HA 0.792 4.914 4.120 0.003 0.000 0.310 417 V C -0.523 175.617 176.094 0.077 0.000 1.206 417 V CA -0.825 61.538 62.300 0.104 0.000 1.051 417 V CB 2.377 34.246 31.823 0.077 0.000 1.183 417 V HN 0.700 nan 8.190 nan 0.000 0.466 418 N N -0.609 118.123 118.700 0.055 0.000 2.371 418 N HA 0.326 5.068 4.740 0.003 0.000 0.280 418 N C 0.038 175.572 175.510 0.039 0.000 1.084 418 N CA -0.315 52.767 53.050 0.053 0.000 0.892 418 N CB 2.657 41.175 38.487 0.051 0.000 1.653 418 N HN 0.822 nan 8.380 nan 0.000 0.480 419 E N 1.324 121.554 120.200 0.049 0.000 2.065 419 E HA 0.101 4.453 4.350 0.003 0.000 0.191 419 E C 0.361 176.980 176.600 0.031 0.000 0.960 419 E CA 0.672 57.095 56.400 0.038 0.000 0.824 419 E CB -0.282 29.446 29.700 0.048 0.000 0.793 419 E HN 0.577 nan 8.360 nan 0.000 0.459 420 N N 1.488 120.214 118.700 0.043 0.000 2.250 420 N HA 0.037 4.779 4.740 0.003 0.000 0.256 420 N C 0.516 176.033 175.510 0.011 0.000 1.302 420 N CA 0.527 53.594 53.050 0.029 0.000 0.894 420 N CB 0.463 38.971 38.487 0.035 0.000 1.067 420 N HN 0.102 nan 8.380 nan 0.000 0.487 421 E N -0.919 119.282 120.200 0.001 0.000 2.433 421 E HA 0.208 4.560 4.350 0.003 0.000 0.264 421 E C -0.661 175.930 176.600 -0.016 0.000 0.960 421 E CA -0.771 55.625 56.400 -0.007 0.000 0.866 421 E CB 1.385 31.080 29.700 -0.008 0.000 1.615 421 E HN 0.661 nan 8.360 nan 0.000 0.442 422 N N -0.511 118.179 118.700 -0.017 0.000 2.753 422 N HA -0.229 4.513 4.740 0.003 0.000 0.251 422 N C -0.579 174.913 175.510 -0.030 0.000 1.097 422 N CA 1.035 54.072 53.050 -0.021 0.000 0.786 422 N CB -0.148 38.326 38.487 -0.021 0.000 1.137 422 N HN 0.404 nan 8.380 nan 0.000 0.566 423 T N -1.134 113.401 114.554 -0.031 0.000 2.591 423 T HA 0.571 4.922 4.350 0.003 0.000 0.274 423 T C -1.469 173.212 174.700 -0.031 0.000 0.945 423 T CA -0.531 61.543 62.100 -0.043 0.000 1.087 423 T CB 1.273 70.101 68.868 -0.067 0.000 1.416 423 T HN 0.179 nan 8.240 nan 0.000 0.514 424 K N 0.711 121.087 120.400 -0.041 0.000 2.340 424 K HA 0.505 4.827 4.320 0.003 0.000 0.244 424 K C 0.546 177.129 176.600 -0.028 0.000 0.973 424 K CA -0.825 55.442 56.287 -0.034 0.000 0.828 424 K CB 1.831 34.294 32.500 -0.061 0.000 1.226 424 K HN 0.319 nan 8.250 nan 0.000 0.437 425 L N 0.988 122.210 121.223 -0.002 0.000 1.997 425 L HA -0.210 4.132 4.340 0.003 0.000 0.227 425 L C 0.072 176.927 176.870 -0.026 0.000 1.087 425 L CA 2.022 56.876 54.840 0.024 0.000 0.797 425 L CB -0.118 41.985 42.059 0.073 0.000 0.902 425 L HN 0.663 nan 8.230 nan 0.000 0.441 426 C N -0.083 119.141 119.300 -0.126 0.000 2.411 426 C HA 0.687 5.148 4.460 0.003 0.000 0.330 426 C C 1.022 175.938 174.990 -0.124 0.000 1.224 426 C CA -1.195 57.734 59.018 -0.149 0.000 1.770 426 C CB 0.114 27.657 27.740 -0.329 0.000 2.297 426 C HN 0.692 nan 8.230 nan 0.000 0.507 427 G N 3.152 111.976 108.800 0.041 0.000 2.794 427 G HA2 0.229 4.191 3.960 0.003 0.000 0.249 427 G HA3 0.229 4.191 3.960 0.003 0.000 0.249 427 G C -0.839 174.127 174.900 0.109 0.000 1.236 427 G CA -0.302 44.848 45.100 0.083 0.000 0.880 427 G HN 0.589 nan 8.290 nan 0.000 0.586 428 P HA -0.044 nan 4.420 nan 0.000 0.216 428 P C 1.110 178.568 177.300 0.263 0.000 1.153 428 P CA 1.662 64.858 63.100 0.160 0.000 0.844 428 P CB 0.211 31.962 31.700 0.084 0.000 0.787 429 A N -0.447 122.519 122.820 0.243 0.000 2.734 429 A HA 0.098 4.420 4.320 0.003 0.000 0.279 429 A C 1.325 179.027 177.584 0.197 0.000 1.386 429 A CA -0.533 51.605 52.037 0.170 0.000 0.987 429 A CB -1.586 17.555 19.000 0.235 0.000 1.041 429 A HN 0.248 nan 8.150 nan 0.000 0.569 430 Y N -2.927 117.413 120.300 0.067 0.000 2.337 430 Y HA 0.369 4.920 4.550 0.003 0.000 0.293 430 Y C 1.311 177.225 175.900 0.023 0.000 1.123 430 Y CA 0.220 58.376 58.100 0.094 0.000 1.201 430 Y CB -0.410 38.086 38.460 0.061 0.000 1.011 430 Y HN 0.271 nan 8.280 nan 0.000 0.545 431 A N 0.889 123.153 122.820 -0.926 0.000 3.012 431 A HA 0.330 4.651 4.320 0.003 0.000 0.295 431 A C -0.627 176.687 177.584 -0.449 0.000 1.338 431 A CA -0.549 51.008 52.037 -0.799 0.000 0.981 431 A CB -1.359 17.024 19.000 -1.028 0.000 1.091 431 A HN 0.407 nan 8.150 nan 0.000 0.602 432 N N 0.893 119.263 118.700 -0.551 0.000 2.438 432 N HA 0.373 5.115 4.740 0.003 0.000 0.282 432 N C -0.312 174.936 175.510 -0.436 0.000 1.037 432 N CA -0.144 52.525 53.050 -0.635 0.000 0.942 432 N CB 1.138 38.856 38.487 -1.282 0.000 1.136 432 N HN 0.606 nan 8.380 nan 0.000 0.481 433 E N 0.963 121.087 120.200 -0.126 0.000 2.227 433 E HA 0.439 4.791 4.350 0.003 0.000 0.268 433 E C -1.032 175.593 176.600 0.041 0.000 0.990 433 E CA -0.804 55.613 56.400 0.028 0.000 0.856 433 E CB 1.024 30.813 29.700 0.147 0.000 1.159 433 E HN 0.193 nan 8.360 nan 0.000 0.401 434 V N 4.255 124.213 119.914 0.073 0.000 2.288 434 V HA 0.178 4.300 4.120 0.003 0.000 0.266 434 V C -0.233 175.848 176.094 -0.023 0.000 1.048 434 V CA -0.626 61.712 62.300 0.063 0.000 0.842 434 V CB 0.314 32.192 31.823 0.090 0.000 1.064 434 V HN 0.447 nan 8.190 nan 0.000 0.472 435 V N 3.553 123.408 119.914 -0.099 0.000 2.394 435 V HA 0.662 4.784 4.120 0.003 0.000 0.282 435 V C -0.079 176.018 176.094 0.004 0.000 1.031 435 V CA -0.704 61.503 62.300 -0.154 0.000 0.881 435 V CB 1.453 32.980 31.823 -0.493 0.000 0.982 435 V HN 0.360 nan 8.190 nan 0.000 0.451 436 V N 6.096 126.017 119.914 0.011 0.000 2.498 436 V HA 0.498 4.620 4.120 0.003 0.000 0.279 436 V C -0.469 175.696 176.094 0.118 0.000 1.048 436 V CA -0.189 62.136 62.300 0.041 0.000 0.967 436 V CB 0.747 32.570 31.823 0.001 0.000 0.988 436 V HN 0.991 nan 8.190 nan 0.000 0.473 437 Y N 4.040 124.325 120.300 -0.025 0.000 2.436 437 Y HA 0.398 4.950 4.550 0.003 0.000 0.327 437 Y C 0.349 176.192 175.900 -0.095 0.000 1.138 437 Y CA -1.138 56.906 58.100 -0.093 0.000 1.042 437 Y CB 1.284 39.616 38.460 -0.213 0.000 1.302 437 Y HN 0.523 nan 8.280 nan 0.000 0.439 438 K N 4.154 124.071 120.400 -0.804 0.000 3.048 438 K HA -0.215 4.107 4.320 0.003 0.000 0.274 438 K C 0.762 177.208 176.600 -0.256 0.000 1.098 438 K CA 1.508 57.425 56.287 -0.616 0.000 0.807 438 K CB -1.685 30.361 32.500 -0.758 0.000 1.217 438 K HN 1.796 nan 8.250 nan 0.000 0.477 439 G N 0.092 108.796 108.800 -0.162 0.000 2.157 439 G HA2 -0.224 3.737 3.960 0.003 0.000 0.239 439 G HA3 -0.224 3.737 3.960 0.003 0.000 0.239 439 G C -0.445 174.400 174.900 -0.091 0.000 0.982 439 G CA 0.327 45.380 45.100 -0.077 0.000 0.650 439 G HN 0.372 nan 8.290 nan 0.000 0.527 440 D N 0.311 120.631 120.400 -0.134 0.000 2.362 440 D HA 0.518 5.160 4.640 0.003 0.000 0.247 440 D C 0.453 176.559 176.300 -0.325 0.000 1.050 440 D CA -0.555 53.290 54.000 -0.259 0.000 0.839 440 D CB 1.835 42.399 40.800 -0.395 0.000 1.283 440 D HN 0.226 nan 8.370 nan 0.000 0.477 441 I N 1.777 122.178 120.570 -0.282 0.000 2.441 441 I HA 0.135 4.306 4.170 0.003 0.000 0.287 441 I C -0.594 175.353 176.117 -0.285 0.000 1.049 441 I CA -0.172 61.016 61.300 -0.186 0.000 1.381 441 I CB 0.274 38.222 38.000 -0.087 0.000 1.409 441 I HN 0.184 nan 8.210 nan 0.000 0.523 442 Y N 2.800 123.096 120.300 -0.007 0.000 2.485 442 Y HA 0.561 5.113 4.550 0.003 0.000 0.345 442 Y C 0.623 176.497 175.900 -0.044 0.000 0.998 442 Y CA -1.251 56.816 58.100 -0.055 0.000 1.059 442 Y CB 2.240 40.601 38.460 -0.165 0.000 1.234 442 Y HN 0.511 nan 8.280 nan 0.000 0.461 443 G N 3.838 112.777 108.800 0.233 0.000 4.106 443 G HA2 0.544 4.505 3.960 0.003 0.000 0.344 443 G HA3 0.544 4.505 3.960 0.003 0.000 0.344 443 G C -0.750 174.221 174.900 0.118 0.000 1.477 443 G CA -0.363 44.910 45.100 0.289 0.000 1.068 443 G HN 0.574 nan 8.290 nan 0.000 0.488 444 I N -1.092 119.412 120.570 -0.110 0.000 3.067 444 I HA 0.856 5.028 4.170 0.003 0.000 0.312 444 I C -2.780 173.324 176.117 -0.023 0.000 1.073 444 I CA -3.384 57.803 61.300 -0.188 0.000 1.016 444 I CB 3.117 40.554 38.000 -0.938 0.000 1.227 444 I HN 0.013 nan 8.210 nan 0.000 0.456 445 P HA 0.301 nan 4.420 nan 0.000 0.296 445 P C -1.519 175.890 177.300 0.182 0.000 1.310 445 P CA -0.729 62.438 63.100 0.112 0.000 0.900 445 P CB 1.668 33.403 31.700 0.058 0.000 1.111 446 K N 1.517 121.841 120.400 -0.126 0.000 2.451 446 K HA 0.314 4.636 4.320 0.003 0.000 0.280 446 K C 0.221 176.713 176.600 -0.180 0.000 1.020 446 K CA 0.767 56.772 56.287 -0.471 0.000 1.008 446 K CB -0.003 32.155 32.500 -0.571 0.000 0.917 446 K HN 0.535 nan 8.250 nan 0.000 0.478 447 T N 2.265 116.741 114.554 -0.129 0.000 2.731 447 T HA 0.193 4.545 4.350 0.003 0.000 0.300 447 T C 0.030 174.676 174.700 -0.090 0.000 1.283 447 T CA -0.942 61.098 62.100 -0.100 0.000 1.005 447 T CB 1.062 69.844 68.868 -0.144 0.000 1.420 447 T HN 0.259 nan 8.240 nan 0.000 0.503 448 K N 0.537 120.873 120.400 -0.105 0.000 2.404 448 K HA 0.258 4.580 4.320 0.003 0.000 0.194 448 K C 1.582 178.125 176.600 -0.095 0.000 1.023 448 K CA 0.305 56.546 56.287 -0.077 0.000 1.094 448 K CB 0.169 32.625 32.500 -0.074 0.000 0.841 448 K HN 0.395 nan 8.250 nan 0.000 0.523 449 K N -1.166 119.126 120.400 -0.181 0.000 2.335 449 K HA 0.051 4.373 4.320 0.003 0.000 0.195 449 K C 0.765 177.210 176.600 -0.257 0.000 1.058 449 K CA 0.265 56.360 56.287 -0.320 0.000 0.988 449 K CB 0.190 32.338 32.500 -0.587 0.000 0.880 449 K HN 0.204 nan 8.250 nan 0.000 0.513 450 W N 1.190 122.441 121.300 -0.082 0.000 3.211 450 W HA 0.206 4.868 4.660 0.003 0.000 0.292 450 W C 1.649 178.277 176.519 0.181 0.000 1.268 450 W CA -0.791 56.527 57.345 -0.045 0.000 1.702 450 W CB 0.466 29.958 29.460 0.054 0.000 1.092 450 W HN -0.003 nan 8.180 nan 0.000 0.643 451 R N 0.910 121.602 120.500 0.319 0.000 2.191 451 R HA -0.310 4.032 4.340 0.003 0.000 0.248 451 R C 2.345 178.826 176.300 0.301 0.000 1.127 451 R CA 2.725 58.979 56.100 0.258 0.000 0.943 451 R CB -1.231 29.144 30.300 0.126 0.000 0.891 451 R HN 0.205 nan 8.270 nan 0.000 0.439 452 S N 0.260 116.122 115.700 0.270 0.000 2.400 452 S HA -0.210 4.261 4.470 0.003 0.000 0.234 452 S C 1.779 176.355 174.600 -0.041 0.000 1.049 452 S CA 1.688 59.983 58.200 0.158 0.000 1.039 452 S CB -0.575 62.735 63.200 0.184 0.000 0.856 452 S HN 0.241 nan 8.310 nan 0.000 0.465 453 F N 0.375 120.179 119.950 -0.243 0.000 2.416 453 F HA 0.364 4.893 4.527 0.003 0.000 0.296 453 F C 1.636 177.286 175.800 -0.249 0.000 1.099 453 F CA -0.403 57.295 58.000 -0.505 0.000 1.427 453 F CB -0.606 38.049 39.000 -0.576 0.000 1.079 453 F HN 0.166 nan 8.300 nan 0.000 0.536 454 F N -0.137 119.876 119.950 0.106 0.000 2.754 454 F HA 0.096 4.624 4.527 0.003 0.000 0.297 454 F C 1.668 177.512 175.800 0.073 0.000 1.122 454 F CA 0.556 58.605 58.000 0.082 0.000 1.400 454 F CB -0.273 38.770 39.000 0.072 0.000 1.117 454 F HN -0.004 nan 8.300 nan 0.000 0.587 455 E N -0.744 119.587 120.200 0.219 0.000 2.511 455 E HA 0.054 4.406 4.350 0.003 0.000 0.209 455 E C 1.150 177.824 176.600 0.124 0.000 0.986 455 E CA 0.183 56.675 56.400 0.153 0.000 0.974 455 E CB 0.335 30.114 29.700 0.132 0.000 1.030 455 E HN 0.465 nan 8.360 nan 0.000 0.490 456 E N 0.261 120.540 120.200 0.132 0.000 2.399 456 E HA 0.108 4.460 4.350 0.003 0.000 0.206 456 E C 1.108 177.844 176.600 0.226 0.000 0.812 456 E CA 0.079 56.589 56.400 0.183 0.000 1.138 456 E CB 0.717 30.594 29.700 0.296 0.000 1.140 456 E HN 0.061 nan 8.360 nan 0.000 0.536 457 G N 1.251 110.216 108.800 0.274 0.000 2.494 457 G HA2 0.351 4.313 3.960 0.003 0.000 0.270 457 G HA3 0.351 4.313 3.960 0.003 0.000 0.270 457 G C -0.539 174.419 174.900 0.096 0.000 1.423 457 G CA -0.053 45.186 45.100 0.231 0.000 1.055 457 G HN 0.116 nan 8.290 nan 0.000 0.536 458 V N -1.145 118.800 119.914 0.053 0.000 2.462 458 V HA 0.578 4.700 4.120 0.003 0.000 0.288 458 V C -2.809 173.288 176.094 0.005 0.000 1.020 458 V CA -1.995 60.331 62.300 0.043 0.000 0.857 458 V CB 1.966 33.819 31.823 0.050 0.000 1.013 458 V HN 0.444 nan 8.190 nan 0.000 0.431 459 P HA 0.214 nan 4.420 nan 0.000 0.268 459 P C 0.789 178.103 177.300 0.022 0.000 1.205 459 P CA 0.291 63.378 63.100 -0.022 0.000 0.771 459 P CB 1.088 32.823 31.700 0.058 0.000 0.858 460 T N 1.867 116.427 114.554 0.010 0.000 3.043 460 T HA 0.133 4.485 4.350 0.003 0.000 0.263 460 T C 1.392 176.119 174.700 0.045 0.000 1.094 460 T CA 1.168 63.275 62.100 0.013 0.000 1.127 460 T CB -1.016 67.853 68.868 0.002 0.000 0.905 460 T HN 0.686 nan 8.240 nan 0.000 0.490 461 G N 0.973 109.817 108.800 0.073 0.000 2.159 461 G HA2 -0.169 3.793 3.960 0.003 0.000 0.256 461 G HA3 -0.169 3.793 3.960 0.003 0.000 0.256 461 G C -0.016 174.943 174.900 0.099 0.000 0.977 461 G CA 0.203 45.359 45.100 0.094 0.000 0.652 461 G HN 0.546 nan 8.290 nan 0.000 0.531 462 I N 0.581 121.209 120.570 0.098 0.000 2.404 462 I HA 0.573 4.744 4.170 0.003 0.000 0.293 462 I C 0.589 176.792 176.117 0.143 0.000 0.992 462 I CA -0.963 60.415 61.300 0.130 0.000 1.149 462 I CB 1.340 39.413 38.000 0.122 0.000 1.315 462 I HN 0.075 nan 8.210 nan 0.000 0.446 463 R N 3.841 124.430 120.500 0.149 0.000 2.732 463 R HA 0.399 4.740 4.340 0.003 0.000 0.278 463 R C 0.415 176.877 176.300 0.271 0.000 0.976 463 R CA -0.776 55.395 56.100 0.120 0.000 0.963 463 R CB 1.464 31.761 30.300 -0.006 0.000 1.150 463 R HN 0.322 nan 8.270 nan 0.000 0.478 464 Y N 2.026 122.380 120.300 0.091 0.000 2.003 464 Y HA -0.380 4.172 4.550 0.003 0.000 0.261 464 Y C 2.230 178.242 175.900 0.186 0.000 1.211 464 Y CA 1.891 60.075 58.100 0.140 0.000 1.098 464 Y CB -1.031 37.510 38.460 0.135 0.000 0.925 464 Y HN 0.622 nan 8.280 nan 0.000 0.498 465 I N -1.849 118.916 120.570 0.325 0.000 2.151 465 I HA -0.277 3.894 4.170 0.003 0.000 0.243 465 I C 1.873 178.138 176.117 0.246 0.000 1.080 465 I CA 2.280 63.738 61.300 0.264 0.000 1.339 465 I CB -0.753 37.372 38.000 0.209 0.000 1.039 465 I HN 0.060 nan 8.210 nan 0.000 0.409 466 D N 1.590 122.105 120.400 0.192 0.000 2.182 466 D HA -0.126 4.516 4.640 0.003 0.000 0.201 466 D C 2.273 178.752 176.300 0.297 0.000 0.986 466 D CA 1.820 55.923 54.000 0.171 0.000 0.847 466 D CB -0.286 40.627 40.800 0.187 0.000 0.942 466 D HN 0.638 nan 8.370 nan 0.000 0.467 467 G N 0.264 109.265 108.800 0.335 0.000 2.404 467 G HA2 -0.227 3.735 3.960 0.003 0.000 0.213 467 G HA3 -0.227 3.735 3.960 0.003 0.000 0.213 467 G C 1.441 176.556 174.900 0.359 0.000 1.189 467 G CA 0.100 45.413 45.100 0.354 0.000 0.796 467 G HN 0.205 nan 8.290 nan 0.000 0.532 468 F N 2.651 122.726 119.950 0.208 0.000 2.069 468 F HA -0.016 4.513 4.527 0.003 0.000 0.298 468 F C 2.843 178.742 175.800 0.166 0.000 1.113 468 F CA 1.437 59.561 58.000 0.207 0.000 1.214 468 F CB -0.548 38.553 39.000 0.169 0.000 0.978 468 F HN 0.240 nan 8.300 nan 0.000 0.474 469 A N -0.354 122.726 122.820 0.434 0.000 1.954 469 A HA -0.317 4.004 4.320 0.003 0.000 0.222 469 A C 2.070 179.634 177.584 -0.034 0.000 1.199 469 A CA 2.359 54.492 52.037 0.161 0.000 0.657 469 A CB -1.750 17.203 19.000 -0.079 0.000 0.823 469 A HN 0.601 nan 8.150 nan 0.000 0.463 470 Y N -2.342 118.021 120.300 0.106 0.000 2.373 470 Y HA -0.118 4.434 4.550 0.002 0.000 0.293 470 Y C 2.186 178.116 175.900 0.049 0.000 1.129 470 Y CA 0.859 58.992 58.100 0.056 0.000 1.226 470 Y CB -0.649 37.841 38.460 0.051 0.000 1.000 470 Y HN 0.547 nan 8.280 nan 0.000 0.549 471 Y N -0.157 120.107 120.300 -0.060 0.000 2.109 471 Y HA -0.227 4.325 4.550 0.003 0.000 0.285 471 Y C 2.519 178.275 175.900 -0.241 0.000 1.131 471 Y CA 0.734 58.709 58.100 -0.208 0.000 1.121 471 Y CB -0.235 37.965 38.460 -0.433 0.000 0.987 471 Y HN 0.096 nan 8.280 nan 0.000 0.495 472 A N 0.947 123.591 122.820 -0.293 0.000 1.892 472 A HA -0.282 4.040 4.320 0.003 0.000 0.218 472 A C 2.294 179.828 177.584 -0.083 0.000 1.188 472 A CA 2.034 53.924 52.037 -0.244 0.000 0.631 472 A CB -1.518 17.449 19.000 -0.056 0.000 0.822 472 A HN 0.632 nan 8.150 nan 0.000 0.447 473 A N -0.879 121.925 122.820 -0.027 0.000 2.139 473 A HA -0.200 4.122 4.320 0.003 0.000 0.221 473 A C 2.120 179.703 177.584 -0.002 0.000 1.159 473 A CA 2.337 54.361 52.037 -0.023 0.000 0.662 473 A CB -0.424 18.580 19.000 0.007 0.000 0.796 473 A HN 0.513 nan 8.150 nan 0.000 0.463 474 R N -0.238 120.281 120.500 0.031 0.000 2.075 474 R HA 0.039 4.381 4.340 0.003 0.000 0.220 474 R C 1.952 178.256 176.300 0.007 0.000 1.118 474 R CA 1.320 57.446 56.100 0.043 0.000 0.986 474 R CB -0.302 30.063 30.300 0.108 0.000 0.884 474 R HN 0.299 nan 8.270 nan 0.000 0.439 475 K N 0.841 121.223 120.400 -0.030 0.000 2.034 475 K HA -0.152 4.170 4.320 0.003 0.000 0.214 475 K C 2.038 178.609 176.600 -0.048 0.000 1.051 475 K CA 2.001 58.249 56.287 -0.066 0.000 0.931 475 K CB -1.326 31.076 32.500 -0.163 0.000 0.715 475 K HN 0.340 nan 8.250 nan 0.000 0.446 476 V N -0.198 119.684 119.914 -0.054 0.000 2.324 476 V HA -0.238 3.884 4.120 0.003 0.000 0.250 476 V C 1.994 178.070 176.094 -0.031 0.000 1.060 476 V CA 1.907 64.181 62.300 -0.044 0.000 1.042 476 V CB -0.734 31.055 31.823 -0.056 0.000 0.650 476 V HN 0.260 nan 8.190 nan 0.000 0.450 477 E N 0.054 120.237 120.200 -0.030 0.000 2.274 477 E HA -0.146 4.206 4.350 0.003 0.000 0.194 477 E C 2.254 178.849 176.600 -0.009 0.000 0.996 477 E CA 1.179 57.568 56.400 -0.018 0.000 0.840 477 E CB -0.089 29.601 29.700 -0.016 0.000 0.772 477 E HN 0.778 nan 8.360 nan 0.000 0.491 478 E N 0.734 120.928 120.200 -0.009 0.000 2.028 478 E HA -0.149 4.203 4.350 0.003 0.000 0.191 478 E C 2.108 178.705 176.600 -0.006 0.000 0.988 478 E CA 0.892 57.289 56.400 -0.005 0.000 0.799 478 E CB -0.110 29.587 29.700 -0.004 0.000 0.755 478 E HN 0.179 nan 8.360 nan 0.000 0.447 479 A N 1.341 124.155 122.820 -0.010 0.000 2.076 479 A HA -0.084 4.238 4.320 0.003 0.000 0.220 479 A C 2.229 179.811 177.584 -0.002 0.000 1.160 479 A CA 1.401 53.434 52.037 -0.007 0.000 0.653 479 A CB -0.453 18.540 19.000 -0.011 0.000 0.801 479 A HN 0.268 nan 8.150 nan 0.000 0.455 480 A N -1.340 121.480 122.820 -0.001 0.000 2.235 480 A HA 0.257 4.579 4.320 0.003 0.000 0.208 480 A C 1.860 179.447 177.584 0.005 0.000 1.172 480 A CA 1.163 53.203 52.037 0.004 0.000 0.786 480 A CB -0.396 18.608 19.000 0.006 0.000 0.804 480 A HN 0.559 nan 8.150 nan 0.000 0.479 481 M N -2.365 117.237 119.600 0.002 0.000 2.564 481 M HA 0.176 4.658 4.480 0.003 0.000 0.254 481 M C 1.537 177.838 176.300 0.002 0.000 1.299 481 M CA 0.271 55.573 55.300 0.002 0.000 1.143 481 M CB 0.406 33.007 32.600 0.001 0.000 1.427 481 M HN 0.177 nan 8.290 nan 0.000 0.538 482 R N 0.922 121.422 120.500 0.001 0.000 2.356 482 R HA 0.098 4.439 4.340 0.003 0.000 0.234 482 R C -0.326 175.975 176.300 0.002 0.000 0.929 482 R CA -0.019 56.081 56.100 0.001 0.000 1.084 482 R CB -0.018 30.281 30.300 -0.001 0.000 1.105 482 R HN 0.139 nan 8.270 nan 0.000 0.515 483 E N 1.440 121.642 120.200 0.003 0.000 2.216 483 E HA -0.284 4.068 4.350 0.003 0.000 0.219 483 E C 0.478 177.081 176.600 0.004 0.000 1.317 483 E CA 0.682 57.085 56.400 0.005 0.000 0.716 483 E CB -0.919 28.784 29.700 0.006 0.000 1.135 483 E HN 0.413 nan 8.360 nan 0.000 0.359 484 Q N -0.111 119.691 119.800 0.003 0.000 1.893 484 Q HA -0.052 4.290 4.340 0.003 0.000 0.752 484 Q C 0.727 176.729 176.000 0.004 0.000 0.969 484 Q CA 1.634 57.439 55.803 0.002 0.000 0.742 484 Q CB 0.242 28.980 28.738 -0.000 0.000 3.246 484 Q HN 0.338 nan 8.270 nan 0.000 0.230 485 E N -1.555 118.648 120.200 0.004 0.000 2.068 485 E HA 0.197 4.549 4.350 0.003 0.000 0.172 485 E C -0.962 175.642 176.600 0.006 0.000 0.875 485 E CA 0.025 56.429 56.400 0.006 0.000 1.299 485 E CB 0.075 29.781 29.700 0.010 0.000 2.459 485 E HN 0.372 nan 8.360 nan 0.000 0.729 486 E N 0.910 121.112 120.200 0.003 0.000 2.531 486 E HA 0.387 4.739 4.350 0.003 0.000 0.323 486 E C -1.740 174.859 176.600 -0.001 0.000 0.908 486 E CA -0.560 55.843 56.400 0.004 0.000 0.792 486 E CB 1.587 31.296 29.700 0.015 0.000 1.360 486 E HN 0.030 nan 8.360 nan 0.000 0.394 487 V N 4.530 124.439 119.914 -0.008 0.000 2.444 487 V HA 0.436 4.558 4.120 0.003 0.000 0.294 487 V C -0.323 175.765 176.094 -0.010 0.000 1.022 487 V CA -0.796 61.494 62.300 -0.016 0.000 0.850 487 V CB 1.737 33.542 31.823 -0.031 0.000 0.992 487 V HN 0.542 nan 8.190 nan 0.000 0.426 488 K N 3.597 123.995 120.400 -0.003 0.000 2.533 488 K HA 0.394 4.715 4.320 0.003 0.000 0.207 488 K C -0.520 176.085 176.600 0.008 0.000 1.052 488 K CA -0.415 55.882 56.287 0.016 0.000 1.030 488 K CB 1.902 34.420 32.500 0.029 0.000 1.522 488 K HN 0.505 nan 8.250 nan 0.000 0.543 489 V N 3.229 123.134 119.914 -0.014 0.000 2.585 489 V HA 0.069 4.191 4.120 0.003 0.000 0.296 489 V C -0.414 175.735 176.094 0.092 0.000 1.035 489 V CA 0.442 62.711 62.300 -0.051 0.000 1.084 489 V CB 0.096 31.786 31.823 -0.222 0.000 0.953 489 V HN 0.637 nan 8.190 nan 0.000 0.483 490 K N 5.808 126.257 120.400 0.081 0.000 2.464 490 K HA 0.868 5.190 4.320 0.003 0.000 0.253 490 K C -1.250 175.442 176.600 0.154 0.000 0.933 490 K CA -0.762 55.607 56.287 0.137 0.000 0.801 490 K CB 2.347 34.880 32.500 0.054 0.000 1.271 490 K HN 0.771 nan 8.250 nan 0.000 0.430 491 A N 2.978 125.903 122.820 0.175 0.000 2.359 491 A HA 0.499 4.821 4.320 0.003 0.000 0.303 491 A C -0.274 177.204 177.584 -0.177 0.000 1.066 491 A CA -0.886 51.218 52.037 0.112 0.000 0.730 491 A CB 1.253 20.496 19.000 0.404 0.000 1.211 491 A HN 0.880 nan 8.150 nan 0.000 0.439 492 R N 0.856 121.146 120.500 -0.349 0.000 1.371 492 R HA 0.355 4.697 4.340 0.003 0.000 0.100 492 R C 0.207 175.972 176.300 -0.892 0.000 1.357 492 R CA 0.222 55.739 56.100 -0.972 0.000 1.953 492 R CB -0.400 29.470 30.300 -0.716 0.000 0.918 492 R HN 0.771 nan 8.270 nan 0.000 0.642 493 I N -0.511 119.762 120.570 -0.496 0.000 2.713 493 I HA 0.281 4.453 4.170 0.003 0.000 0.300 493 I C -0.222 175.884 176.117 -0.020 0.000 1.009 493 I CA -0.691 60.579 61.300 -0.050 0.000 1.305 493 I CB 0.729 38.803 38.000 0.122 0.000 1.430 493 I HN -0.108 nan 8.210 nan 0.000 0.546 494 V N 3.499 123.434 119.914 0.035 0.000 2.417 494 V HA 0.434 4.556 4.120 0.003 0.000 0.291 494 V C 0.465 176.562 176.094 0.005 0.000 1.024 494 V CA -0.303 61.979 62.300 -0.030 0.000 0.861 494 V CB 1.267 32.991 31.823 -0.166 0.000 0.985 494 V HN 0.841 nan 8.190 nan 0.000 0.436 495 E N 2.903 123.100 120.200 -0.004 0.000 2.453 495 E HA 0.175 4.527 4.350 0.003 0.000 0.211 495 E C 0.283 176.889 176.600 0.009 0.000 0.897 495 E CA 0.270 56.681 56.400 0.019 0.000 1.063 495 E CB 0.828 30.542 29.700 0.023 0.000 1.080 495 E HN 0.944 nan 8.360 nan 0.000 0.512 496 N N -1.064 117.627 118.700 -0.016 0.000 3.418 496 N HA 0.258 5.000 4.740 0.003 0.000 0.316 496 N C 0.687 176.173 175.510 -0.039 0.000 1.601 496 N CA -0.599 52.442 53.050 -0.015 0.000 0.805 496 N CB 0.797 39.282 38.487 -0.004 0.000 1.873 496 N HN -0.246 nan 8.380 nan 0.000 0.615 497 L N 0.099 121.311 121.223 -0.018 0.000 2.072 497 L HA -0.070 4.271 4.340 0.003 0.000 0.205 497 L C 2.802 179.661 176.870 -0.019 0.000 1.079 497 L CA 1.192 56.023 54.840 -0.015 0.000 0.752 497 L CB -0.511 41.558 42.059 0.017 0.000 0.906 497 L HN 0.706 nan 8.230 nan 0.000 0.436 498 S N 0.119 115.809 115.700 -0.017 0.000 2.372 498 S HA -0.220 4.252 4.470 0.003 0.000 0.227 498 S C 1.183 175.759 174.600 -0.041 0.000 1.044 498 S CA 1.722 59.900 58.200 -0.037 0.000 1.050 498 S CB -0.399 62.780 63.200 -0.036 0.000 0.901 498 S HN 0.418 nan 8.310 nan 0.000 0.447 499 D N 0.860 121.242 120.400 -0.029 0.000 2.652 499 D HA 0.158 4.800 4.640 0.003 0.000 0.247 499 D C 0.389 176.674 176.300 -0.025 0.000 1.232 499 D CA 0.142 54.136 54.000 -0.011 0.000 0.863 499 D CB 0.335 41.121 40.800 -0.024 0.000 1.023 499 D HN 0.308 nan 8.370 nan 0.000 0.474 500 I N 0.016 120.578 120.570 -0.015 0.000 4.494 500 I HA -0.064 4.108 4.170 0.003 0.000 0.393 500 I C 0.798 176.945 176.117 0.049 0.000 1.100 500 I CA 0.155 61.459 61.300 0.008 0.000 1.300 500 I CB 0.206 38.138 38.000 -0.112 0.000 2.388 500 I HN -0.091 nan 8.210 nan 0.000 0.754 501 N N 0.134 118.821 118.700 -0.022 0.000 2.946 501 N HA -0.177 4.564 4.740 0.003 0.000 0.207 501 N C 0.063 175.579 175.510 0.010 0.000 0.906 501 N CA 0.781 53.785 53.050 -0.076 0.000 1.035 501 N CB -0.739 37.736 38.487 -0.019 0.000 0.998 501 N HN 0.127 nan 8.380 nan 0.000 0.595 502 L N 1.232 122.477 121.223 0.037 0.000 2.464 502 L HA 0.413 4.754 4.340 0.003 0.000 0.264 502 L C 0.620 177.565 176.870 0.125 0.000 1.199 502 L CA 0.224 55.093 54.840 0.048 0.000 0.818 502 L CB -0.051 42.020 42.059 0.019 0.000 1.102 502 L HN 0.315 nan 8.230 nan 0.000 0.473 503 Y N 0.405 120.675 120.300 -0.050 0.000 2.741 503 Y HA 0.731 5.283 4.550 0.003 0.000 0.339 503 Y C -1.354 174.527 175.900 -0.031 0.000 1.226 503 Y CA -1.938 56.132 58.100 -0.049 0.000 1.072 503 Y CB 0.980 39.397 38.460 -0.071 0.000 1.331 503 Y HN 0.485 nan 8.280 nan 0.000 0.453 504 I N -0.174 120.460 120.570 0.106 0.000 2.656 504 I HA 0.456 4.627 4.170 0.003 0.000 0.292 504 I C -0.724 175.524 176.117 0.217 0.000 1.144 504 I CA -1.092 60.198 61.300 -0.017 0.000 1.038 504 I CB 2.036 40.033 38.000 -0.004 0.000 1.244 504 I HN 0.961 nan 8.210 nan 0.000 0.420 505 H N 5.204 124.331 119.070 0.096 0.000 3.073 505 H HA -0.057 4.501 4.556 0.003 0.000 0.340 505 H C 1.010 176.386 175.328 0.080 0.000 1.054 505 H CA 1.715 57.838 56.048 0.125 0.000 1.372 505 H CB 1.291 31.086 29.762 0.055 0.000 1.314 505 H HN 0.956 nan 8.280 nan 0.000 0.603 506 E N 3.096 123.389 120.200 0.155 0.000 2.130 506 E HA -0.295 4.056 4.350 0.003 0.000 0.196 506 E C 1.142 177.897 176.600 0.259 0.000 0.998 506 E CA 1.711 58.218 56.400 0.179 0.000 0.806 506 E CB -0.098 29.636 29.700 0.056 0.000 0.738 506 E HN 0.562 nan 8.360 nan 0.000 0.459 507 N N 0.578 119.514 118.700 0.394 0.000 2.166 507 N HA -0.142 4.600 4.740 0.003 0.000 0.186 507 N C 2.025 177.603 175.510 0.113 0.000 1.019 507 N CA 1.899 55.030 53.050 0.134 0.000 0.856 507 N CB -0.096 38.360 38.487 -0.052 0.000 0.993 507 N HN 0.372 nan 8.380 nan 0.000 0.426 508 V N -1.156 118.825 119.914 0.113 0.000 2.548 508 V HA -0.040 4.082 4.120 0.003 0.000 0.249 508 V C 2.235 178.435 176.094 0.177 0.000 1.055 508 V CA 1.333 63.703 62.300 0.117 0.000 1.065 508 V CB -0.562 31.296 31.823 0.058 0.000 0.681 508 V HN 0.115 nan 8.190 nan 0.000 0.462 509 R N 0.411 120.998 120.500 0.145 0.000 2.073 509 R HA -0.060 4.281 4.340 0.003 0.000 0.234 509 R C 2.677 179.048 176.300 0.118 0.000 1.134 509 R CA 1.789 57.957 56.100 0.114 0.000 0.952 509 R CB -0.307 30.050 30.300 0.094 0.000 0.850 509 R HN 0.461 nan 8.270 nan 0.000 0.433 510 R N -0.960 119.618 120.500 0.131 0.000 2.096 510 R HA -0.194 4.148 4.340 0.003 0.000 0.235 510 R C 2.202 178.612 176.300 0.183 0.000 1.127 510 R CA 1.620 57.800 56.100 0.132 0.000 0.968 510 R CB -0.559 29.806 30.300 0.109 0.000 0.861 510 R HN 0.340 nan 8.270 nan 0.000 0.440 511 Y N 2.105 122.459 120.300 0.089 0.000 2.070 511 Y HA -0.275 4.277 4.550 0.003 0.000 0.280 511 Y C 2.112 178.114 175.900 0.169 0.000 1.148 511 Y CA 1.435 59.614 58.100 0.130 0.000 1.125 511 Y CB -0.384 38.112 38.460 0.061 0.000 0.975 511 Y HN -0.146 nan 8.280 nan 0.000 0.492 512 I N 0.175 120.730 120.570 -0.024 0.000 2.091 512 I HA -0.375 3.797 4.170 0.003 0.000 0.240 512 I C 2.509 178.531 176.117 -0.159 0.000 1.046 512 I CA 1.526 62.737 61.300 -0.148 0.000 1.306 512 I CB -1.577 36.419 38.000 -0.007 0.000 1.018 512 I HN 0.352 nan 8.210 nan 0.000 0.404 513 L N 0.009 121.208 121.223 -0.040 0.000 1.955 513 L HA -0.275 4.067 4.340 0.003 0.000 0.213 513 L C 2.550 179.396 176.870 -0.040 0.000 1.072 513 L CA 2.200 57.024 54.840 -0.026 0.000 0.755 513 L CB -1.661 40.416 42.059 0.031 0.000 0.888 513 L HN 0.589 nan 8.230 nan 0.000 0.432 514 W N 1.414 122.640 121.300 -0.124 0.000 2.296 514 W HA -0.278 4.384 4.660 0.003 0.000 0.296 514 W C 1.731 178.151 176.519 -0.165 0.000 1.220 514 W CA 1.357 58.636 57.345 -0.110 0.000 1.223 514 W CB -0.221 29.198 29.460 -0.067 0.000 1.139 514 W HN 0.126 nan 8.180 nan 0.000 0.534 515 K N 0.761 120.940 120.400 -0.368 0.000 2.444 515 K HA -0.021 4.301 4.320 0.003 0.000 0.193 515 K C 0.639 177.038 176.600 -0.335 0.000 1.024 515 K CA 0.513 56.524 56.287 -0.459 0.000 1.077 515 K CB -0.227 31.926 32.500 -0.578 0.000 0.833 515 K HN 0.228 nan 8.250 nan 0.000 0.517 516 K N -0.411 119.825 120.400 -0.272 0.000 3.192 516 K HA -0.142 4.180 4.320 0.003 0.000 0.278 516 K C 0.563 177.075 176.600 -0.146 0.000 1.164 516 K CA 0.491 56.667 56.287 -0.185 0.000 0.816 516 K CB -1.851 30.540 32.500 -0.181 0.000 1.256 516 K HN 0.361 nan 8.250 nan 0.000 0.497 517 G N 1.470 110.174 108.800 -0.160 0.000 2.621 517 G HA2 0.444 4.406 3.960 0.003 0.000 0.271 517 G HA3 0.444 4.406 3.960 0.003 0.000 0.271 517 G C -0.378 174.462 174.900 -0.100 0.000 1.236 517 G CA -0.411 44.610 45.100 -0.133 0.000 0.958 517 G HN 0.216 nan 8.290 nan 0.000 0.512 518 K N -0.883 119.450 120.400 -0.111 0.000 2.550 518 K HA 0.479 4.801 4.320 0.003 0.000 0.252 518 K C -1.538 174.964 176.600 -0.163 0.000 0.943 518 K CA -0.940 55.285 56.287 -0.102 0.000 0.806 518 K CB 2.035 34.495 32.500 -0.067 0.000 1.289 518 K HN 0.184 nan 8.250 nan 0.000 0.435 519 I N 2.208 122.715 120.570 -0.106 0.000 2.359 519 I HA 0.281 4.452 4.170 0.003 0.000 0.294 519 I C -0.553 175.527 176.117 -0.061 0.000 0.987 519 I CA -0.160 61.075 61.300 -0.109 0.000 1.225 519 I CB 1.301 39.273 38.000 -0.047 0.000 1.366 519 I HN 0.815 nan 8.210 nan 0.000 0.466 520 D N 6.777 127.145 120.400 -0.052 0.000 2.375 520 D HA 0.309 4.951 4.640 0.003 0.000 0.259 520 D C -1.402 174.990 176.300 0.154 0.000 1.235 520 D CA -0.155 53.905 54.000 0.101 0.000 0.924 520 D CB 1.325 42.286 40.800 0.268 0.000 1.143 520 D HN 0.158 nan 8.370 nan 0.000 0.529 521 V N 5.118 125.095 119.914 0.106 0.000 2.320 521 V HA 0.456 4.577 4.120 0.003 0.000 0.268 521 V C 0.209 176.344 176.094 0.069 0.000 1.021 521 V CA -0.478 61.884 62.300 0.104 0.000 0.813 521 V CB 0.851 32.691 31.823 0.027 0.000 1.054 521 V HN 0.325 nan 8.190 nan 0.000 0.444 522 R N 1.587 122.175 120.500 0.146 0.000 2.905 522 R HA 0.939 5.281 4.340 0.003 0.000 0.260 522 R C -0.068 176.369 176.300 0.228 0.000 1.086 522 R CA -0.541 55.640 56.100 0.135 0.000 0.978 522 R CB 2.339 32.719 30.300 0.133 0.000 1.215 522 R HN 0.826 nan 8.270 nan 0.000 0.480 523 G N 1.049 109.980 108.800 0.217 0.000 2.402 523 G HA2 -0.034 3.928 3.960 0.003 0.000 0.666 523 G HA3 -0.034 3.928 3.960 0.003 0.000 0.666 523 G C -3.029 172.064 174.900 0.320 0.000 1.402 523 G CA -1.204 44.067 45.100 0.286 0.000 0.920 523 G HN 0.383 nan 8.290 nan 0.000 0.651 524 P HA 0.153 nan 4.420 nan 0.000 0.273 524 P C 1.012 178.619 177.300 0.512 0.000 1.319 524 P CA -0.241 63.152 63.100 0.488 0.000 0.885 524 P CB 1.126 32.942 31.700 0.194 0.000 1.015 525 L N 4.266 125.791 121.223 0.504 0.000 2.202 525 L HA 0.126 4.468 4.340 0.003 0.000 0.205 525 L C 0.249 177.328 176.870 0.347 0.000 1.083 525 L CA 0.507 55.577 54.840 0.383 0.000 0.790 525 L CB -0.840 41.366 42.059 0.245 0.000 0.942 525 L HN 0.096 nan 8.230 nan 0.000 0.452 526 F N 0.635 120.618 119.950 0.055 0.000 1.891 526 F HA -0.172 4.356 4.527 0.003 0.000 0.205 526 F C 0.199 175.962 175.800 -0.061 0.000 0.957 526 F CA 1.049 59.053 58.000 0.006 0.000 0.612 526 F CB -0.600 38.411 39.000 0.020 0.000 0.630 526 F HN -0.037 nan 8.300 nan 0.000 0.712 527 V N 3.598 123.487 119.914 -0.043 0.000 2.923 527 V HA 0.257 4.378 4.120 0.003 0.000 0.261 527 V C -0.199 175.714 176.094 -0.302 0.000 1.271 527 V CA -0.271 61.928 62.300 -0.168 0.000 0.932 527 V CB 1.352 33.020 31.823 -0.259 0.000 1.083 527 V HN 0.770 nan 8.190 nan 0.000 0.481 528 T N 5.456 119.958 114.554 -0.087 0.000 2.899 528 T HA 0.648 5.000 4.350 0.003 0.000 0.284 528 T C -0.252 174.481 174.700 0.054 0.000 1.004 528 T CA -0.347 61.759 62.100 0.010 0.000 1.043 528 T CB 1.761 70.660 68.868 0.052 0.000 1.013 528 T HN 0.671 nan 8.240 nan 0.000 0.518 529 V N 3.203 123.210 119.914 0.155 0.000 2.380 529 V HA 0.253 4.374 4.120 0.003 0.000 0.268 529 V C -0.033 176.128 176.094 0.112 0.000 1.008 529 V CA -0.870 61.528 62.300 0.163 0.000 0.823 529 V CB 0.757 32.743 31.823 0.271 0.000 1.053 529 V HN 0.731 nan 8.190 nan 0.000 0.446 530 K N 3.103 123.567 120.400 0.106 0.000 2.379 530 K HA 0.673 4.995 4.320 0.003 0.000 0.284 530 K C 0.208 176.827 176.600 0.033 0.000 1.044 530 K CA 0.103 56.438 56.287 0.080 0.000 0.974 530 K CB 1.442 34.011 32.500 0.115 0.000 0.962 530 K HN 0.703 nan 8.250 nan 0.000 0.474 531 A N 3.050 125.864 122.820 -0.009 0.000 2.340 531 A HA 0.350 4.672 4.320 0.003 0.000 0.331 531 A C -0.596 176.949 177.584 -0.066 0.000 1.140 531 A CA -0.725 51.269 52.037 -0.072 0.000 0.801 531 A CB 0.835 19.804 19.000 -0.051 0.000 1.234 531 A HN 0.643 nan 8.150 nan 0.000 0.469 532 E N 2.788 122.917 120.200 -0.119 0.000 3.568 532 E HA 0.151 4.503 4.350 0.003 0.000 0.213 532 E C -0.424 176.153 176.600 -0.038 0.000 1.197 532 E CA -0.319 56.046 56.400 -0.058 0.000 1.126 532 E CB 0.597 30.271 29.700 -0.042 0.000 1.285 532 E HN 0.633 nan 8.360 nan 0.000 0.418 533 I N -0.707 119.851 120.570 -0.021 0.000 2.329 533 I HA 0.307 4.478 4.170 0.003 0.000 0.295 533 I C 0.428 176.549 176.117 0.006 0.000 1.109 533 I CA -0.122 61.177 61.300 -0.002 0.000 1.297 533 I CB -0.257 37.743 38.000 -0.001 0.000 1.433 533 I HN 0.001 nan 8.210 nan 0.000 0.509 534 E N 0.000 120.207 120.200 0.012 0.000 2.725 534 E HA 0.000 4.352 4.350 0.003 0.000 0.291 534 E CA 0.000 56.409 56.400 0.015 0.000 0.976 534 E CB 0.000 29.710 29.700 0.017 0.000 0.812 534 E HN 0.000 nan 8.360 nan 0.000 0.440