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 3g5e_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.303 55.300 0.006 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 A N 0.934 123.753 122.820 -0.001 0.000 2.445 1 A HA 0.525 4.863 4.320 0.031 0.000 0.242 1 A C 0.979 178.564 177.584 0.002 0.000 1.075 1 A CA 0.170 52.198 52.037 -0.015 0.000 0.777 1 A CB 0.109 19.096 19.000 -0.022 0.000 1.013 1 A HN 1.112 nan 8.150 nan 0.000 0.493 2 S N 1.583 117.256 115.700 -0.045 0.000 2.562 2 S HA 0.113 4.602 4.470 0.031 0.000 0.221 2 S C 0.726 175.322 174.600 -0.007 0.000 0.975 2 S CA 0.098 58.270 58.200 -0.047 0.000 0.918 2 S CB -0.045 63.005 63.200 -0.250 0.000 0.772 2 S HN 0.703 nan 8.310 nan 0.000 0.531 3 R N -0.111 120.372 120.500 -0.027 0.000 2.854 3 R HA 0.714 5.072 4.340 0.031 0.000 0.271 3 R C -1.380 174.889 176.300 -0.052 0.000 0.996 3 R CA -0.794 55.278 56.100 -0.048 0.000 0.961 3 R CB 1.795 32.063 30.300 -0.054 0.000 1.182 3 R HN 0.290 nan 8.270 nan 0.000 0.479 4 I N 1.684 122.204 120.570 -0.082 0.000 2.509 4 I HA 0.286 4.474 4.170 0.031 0.000 0.293 4 I C -1.190 174.883 176.117 -0.073 0.000 1.020 4 I CA -1.269 59.989 61.300 -0.070 0.000 1.088 4 I CB 1.721 39.679 38.000 -0.070 0.000 1.267 4 I HN 0.428 nan 8.210 nan 0.000 0.430 5 L N 7.922 129.118 121.223 -0.045 0.000 2.331 5 L HA 0.435 4.793 4.340 0.031 0.000 0.278 5 L C -0.902 175.955 176.870 -0.022 0.000 1.106 5 L CA 0.279 55.102 54.840 -0.028 0.000 0.824 5 L CB 0.627 42.675 42.059 -0.017 0.000 1.142 5 L HN 0.512 nan 8.230 nan 0.000 0.443 6 L N 4.252 125.472 121.223 -0.004 0.000 2.416 6 L HA 0.393 4.752 4.340 0.031 0.000 0.263 6 L C 1.363 178.248 176.870 0.025 0.000 1.065 6 L CA -0.518 54.331 54.840 0.015 0.000 0.798 6 L CB 0.733 42.822 42.059 0.050 0.000 1.267 6 L HN 0.747 nan 8.230 nan 0.000 0.467 7 N N 0.187 118.907 118.700 0.034 0.000 2.521 7 N HA -0.130 4.629 4.740 0.031 0.000 0.188 7 N C 0.504 176.044 175.510 0.051 0.000 1.146 7 N CA 0.359 53.433 53.050 0.039 0.000 0.893 7 N CB -0.202 38.310 38.487 0.042 0.000 0.975 7 N HN 0.669 nan 8.380 nan 0.000 0.451 8 N N 0.387 119.116 118.700 0.047 0.000 2.336 8 N HA 0.065 4.823 4.740 0.031 0.000 0.189 8 N C 1.165 176.690 175.510 0.025 0.000 1.113 8 N CA 0.672 53.743 53.050 0.034 0.000 0.858 8 N CB 0.067 38.558 38.487 0.007 0.000 0.970 8 N HN 0.336 nan 8.380 nan 0.000 0.471 9 G N -1.037 107.780 108.800 0.028 0.000 2.176 9 G HA2 -0.182 3.796 3.960 0.031 0.000 0.253 9 G HA3 -0.182 3.796 3.960 0.031 0.000 0.253 9 G C 0.189 175.106 174.900 0.029 0.000 0.979 9 G CA 0.230 45.343 45.100 0.021 0.000 0.641 9 G HN 0.826 nan 8.290 nan 0.000 0.530 10 A N -0.056 122.794 122.820 0.051 0.000 2.293 10 A HA 0.733 5.071 4.320 0.031 0.000 0.302 10 A C 0.364 177.991 177.584 0.072 0.000 1.119 10 A CA -0.283 51.806 52.037 0.088 0.000 0.823 10 A CB 0.697 19.790 19.000 0.156 0.000 1.097 10 A HN 0.268 nan 8.150 nan 0.000 0.491 11 K N 1.415 121.853 120.400 0.063 0.000 2.213 11 K HA 0.409 4.747 4.320 0.031 0.000 0.270 11 K C -0.967 175.553 176.600 -0.133 0.000 1.002 11 K CA -0.128 56.147 56.287 -0.021 0.000 0.868 11 K CB 1.798 34.291 32.500 -0.012 0.000 1.093 11 K HN 0.793 nan 8.250 nan 0.000 0.454 12 M N 4.731 124.130 119.600 -0.336 0.000 2.205 12 M HA 0.310 4.809 4.480 0.031 0.000 0.344 12 M C -2.538 173.494 176.300 -0.445 0.000 1.085 12 M CA -1.988 52.810 55.300 -0.836 0.000 1.001 12 M CB 1.621 33.652 32.600 -0.947 0.000 1.626 12 M HN 0.153 nan 8.290 nan 0.000 0.442 13 P HA 0.021 nan 4.420 nan 0.000 0.267 13 P C 0.539 177.875 177.300 0.061 0.000 1.205 13 P CA 0.112 63.189 63.100 -0.038 0.000 0.765 13 P CB 0.139 31.909 31.700 0.118 0.000 0.828 14 I N 0.759 121.375 120.570 0.077 0.000 3.111 14 I HA 0.056 4.245 4.170 0.031 0.000 0.272 14 I C 0.251 176.437 176.117 0.116 0.000 1.268 14 I CA 0.948 62.295 61.300 0.078 0.000 1.467 14 I CB -0.134 37.890 38.000 0.040 0.000 1.087 14 I HN 0.098 nan 8.210 nan 0.000 0.467 15 L N 2.126 123.453 121.223 0.172 0.000 2.333 15 L HA 0.866 5.224 4.340 0.031 0.000 0.280 15 L C -0.082 176.892 176.870 0.174 0.000 1.004 15 L CA -0.220 54.696 54.840 0.127 0.000 0.820 15 L CB 1.307 43.403 42.059 0.061 0.000 1.247 15 L HN 0.142 nan 8.230 nan 0.000 0.416 16 G N 3.652 112.460 108.800 0.014 0.000 2.730 16 G HA2 0.560 4.538 3.960 0.031 0.000 0.289 16 G HA3 0.560 4.538 3.960 0.031 0.000 0.289 16 G C -2.026 172.946 174.900 0.121 0.000 1.341 16 G CA -0.756 44.240 45.100 -0.172 0.000 0.932 16 G HN 0.604 nan 8.290 nan 0.000 0.481 17 L N 1.219 122.495 121.223 0.090 0.000 2.272 17 L HA 0.717 5.075 4.340 0.031 0.000 0.289 17 L C 0.792 177.670 176.870 0.013 0.000 1.032 17 L CA -0.290 54.556 54.840 0.011 0.000 0.810 17 L CB 0.988 42.924 42.059 -0.205 0.000 1.205 17 L HN 0.659 nan 8.230 nan 0.000 0.422 18 G N 1.938 110.764 108.800 0.044 0.000 2.467 18 G HA2 0.408 4.387 3.960 0.031 0.000 0.257 18 G HA3 0.408 4.387 3.960 0.031 0.000 0.257 18 G C 0.439 175.374 174.900 0.057 0.000 1.227 18 G CA 0.320 45.469 45.100 0.082 0.000 0.835 18 G HN 0.818 nan 8.290 nan 0.000 0.556 19 T N -2.444 112.170 114.554 0.101 0.000 3.058 19 T HA 0.060 4.429 4.350 0.031 0.000 0.278 19 T C 0.101 174.771 174.700 -0.050 0.000 0.974 19 T CA -0.538 61.606 62.100 0.073 0.000 0.893 19 T CB -0.078 68.893 68.868 0.172 0.000 1.138 19 T HN 0.451 nan 8.240 nan 0.000 0.529 20 W N 3.800 124.770 121.300 -0.550 0.000 2.308 20 W HA 0.454 5.135 4.660 0.035 0.000 0.324 20 W C 0.488 176.764 176.519 -0.406 0.000 1.387 20 W CA -0.512 56.257 57.345 -0.960 0.000 1.250 20 W CB 0.069 28.891 29.460 -1.065 0.000 1.257 20 W HN 0.414 nan 8.180 nan 0.000 0.554 21 K N 2.210 122.343 120.400 -0.446 0.000 3.512 21 K HA -0.178 4.160 4.320 0.031 0.000 0.309 21 K C 0.145 176.605 176.600 -0.233 0.000 1.350 21 K CA 0.995 57.010 56.287 -0.452 0.000 0.960 21 K CB -1.857 30.186 32.500 -0.761 0.000 1.290 21 K HN 0.362 nan 8.250 nan 0.000 0.454 22 S N 2.373 117.988 115.700 -0.141 0.000 2.422 22 S HA 0.248 4.737 4.470 0.031 0.000 0.283 22 S C -2.186 172.391 174.600 -0.039 0.000 1.163 22 S CA -0.970 57.181 58.200 -0.081 0.000 1.054 22 S CB 0.706 63.877 63.200 -0.047 0.000 0.967 22 S HN -0.003 nan 8.310 nan 0.000 0.499 23 P HA 0.143 nan 4.420 nan 0.000 0.268 23 P C -1.981 175.318 177.300 -0.001 0.000 1.205 23 P CA -1.253 61.835 63.100 -0.020 0.000 0.771 23 P CB 0.066 31.748 31.700 -0.029 0.000 0.858 24 P HA -0.136 nan 4.420 nan 0.000 0.218 24 P C 1.413 178.719 177.300 0.010 0.000 1.148 24 P CA 1.742 64.855 63.100 0.021 0.000 0.822 24 P CB -0.291 31.426 31.700 0.029 0.000 0.784 25 G N -1.108 107.694 108.800 0.003 0.000 2.744 25 G HA2 -0.158 3.820 3.960 0.031 0.000 0.211 25 G HA3 -0.158 3.820 3.960 0.031 0.000 0.211 25 G C 1.274 176.170 174.900 -0.008 0.000 1.143 25 G CA 0.344 45.443 45.100 -0.001 0.000 0.788 25 G HN 0.331 nan 8.290 nan 0.000 0.534 26 Q N -1.251 118.542 119.800 -0.012 0.000 2.288 26 Q HA 0.228 4.586 4.340 0.031 0.000 0.256 26 Q C 2.147 178.134 176.000 -0.021 0.000 0.835 26 Q CA -0.172 55.619 55.803 -0.019 0.000 0.958 26 Q CB 0.646 29.368 28.738 -0.028 0.000 1.125 26 Q HN 0.225 nan 8.270 nan 0.000 0.513 27 V N 0.790 120.696 119.914 -0.014 0.000 2.626 27 V HA -0.214 3.924 4.120 0.031 0.000 0.252 27 V C 1.775 177.861 176.094 -0.013 0.000 1.067 27 V CA 2.271 64.563 62.300 -0.013 0.000 1.081 27 V CB -0.143 31.685 31.823 0.008 0.000 0.686 27 V HN 0.409 nan 8.190 nan 0.000 0.468 28 T N -0.327 114.223 114.554 -0.008 0.000 2.737 28 T HA -0.210 4.158 4.350 0.031 0.000 0.265 28 T C 1.790 176.479 174.700 -0.018 0.000 1.038 28 T CA 1.831 63.926 62.100 -0.009 0.000 1.144 28 T CB -0.250 68.616 68.868 -0.003 0.000 0.866 28 T HN 0.660 nan 8.240 nan 0.000 0.434 29 E N 0.888 121.076 120.200 -0.020 0.000 2.077 29 E HA -0.153 4.215 4.350 0.031 0.000 0.193 29 E C 2.415 178.991 176.600 -0.040 0.000 0.989 29 E CA 1.036 57.420 56.400 -0.026 0.000 0.800 29 E CB -0.197 29.490 29.700 -0.022 0.000 0.746 29 E HN 0.461 nan 8.360 nan 0.000 0.452 30 A N 0.510 123.301 122.820 -0.047 0.000 1.883 30 A HA -0.162 4.177 4.320 0.031 0.000 0.217 30 A C 2.401 179.923 177.584 -0.102 0.000 1.186 30 A CA 1.647 53.639 52.037 -0.075 0.000 0.624 30 A CB -0.691 18.264 19.000 -0.075 0.000 0.822 30 A HN 0.230 nan 8.150 nan 0.000 0.444 31 V N 0.172 120.040 119.914 -0.077 0.000 2.358 31 V HA -0.240 3.899 4.120 0.031 0.000 0.246 31 V C 2.410 178.465 176.094 -0.065 0.000 1.047 31 V CA 2.167 64.420 62.300 -0.078 0.000 1.035 31 V CB -0.682 31.119 31.823 -0.037 0.000 0.658 31 V HN 0.530 nan 8.190 nan 0.000 0.452 32 K N -0.080 120.294 120.400 -0.045 0.000 2.032 32 K HA -0.165 4.173 4.320 0.031 0.000 0.209 32 K C 2.114 178.690 176.600 -0.040 0.000 1.048 32 K CA 1.615 57.882 56.287 -0.033 0.000 0.927 32 K CB -0.540 31.946 32.500 -0.023 0.000 0.712 32 K HN 0.333 nan 8.250 nan 0.000 0.441 33 V N 1.471 121.355 119.914 -0.051 0.000 2.343 33 V HA -0.260 3.879 4.120 0.031 0.000 0.247 33 V C 2.424 178.480 176.094 -0.064 0.000 1.051 33 V CA 1.986 64.257 62.300 -0.047 0.000 1.036 33 V CB -0.716 31.080 31.823 -0.044 0.000 0.654 33 V HN 0.377 nan 8.190 nan 0.000 0.451 34 A N -0.029 122.710 122.820 -0.135 0.000 1.883 34 A HA -0.227 4.112 4.320 0.031 0.000 0.217 34 A C 2.183 179.751 177.584 -0.026 0.000 1.186 34 A CA 2.195 54.100 52.037 -0.220 0.000 0.624 34 A CB -0.601 18.061 19.000 -0.563 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.444 35 I N -0.217 120.335 120.570 -0.032 0.000 2.226 35 I HA -0.234 3.954 4.170 0.031 0.000 0.245 35 I C 1.802 177.906 176.117 -0.022 0.000 1.100 35 I CA 1.439 62.739 61.300 0.001 0.000 1.374 35 I CB -0.452 37.551 38.000 0.004 0.000 1.057 35 I HN 0.252 nan 8.210 nan 0.000 0.413 36 D N 0.364 120.748 120.400 -0.027 0.000 2.149 36 D HA -0.144 4.515 4.640 0.031 0.000 0.198 36 D C 2.111 178.381 176.300 -0.049 0.000 0.990 36 D CA 1.627 55.610 54.000 -0.028 0.000 0.839 36 D CB -0.173 40.616 40.800 -0.019 0.000 0.948 36 D HN 0.375 nan 8.370 nan 0.000 0.460 37 V N -3.742 116.130 119.914 -0.070 0.000 3.649 37 V HA 0.516 4.654 4.120 0.031 0.000 0.275 37 V C 1.362 177.213 176.094 -0.404 0.000 1.281 37 V CA 0.972 63.195 62.300 -0.128 0.000 1.143 37 V CB 0.437 32.233 31.823 -0.045 0.000 0.892 37 V HN 0.230 nan 8.190 nan 0.000 0.441 38 G N -1.476 107.069 108.800 -0.425 0.000 2.370 38 G HA2 -0.157 3.822 3.960 0.031 0.000 0.174 38 G HA3 -0.157 3.822 3.960 0.031 0.000 0.174 38 G C -0.287 174.307 174.900 -0.510 0.000 1.002 38 G CA -0.177 44.591 45.100 -0.554 0.000 0.730 38 G HN 0.458 nan 8.290 nan 0.000 0.497 39 Y N 1.118 121.103 120.300 -0.526 0.000 2.497 39 Y HA 0.529 5.097 4.550 0.030 0.000 0.334 39 Y C 1.705 177.624 175.900 0.033 0.000 1.199 39 Y CA 0.183 58.228 58.100 -0.092 0.000 1.425 39 Y CB 0.690 39.133 38.460 -0.028 0.000 1.291 39 Y HN -0.015 nan 8.280 nan 0.000 0.562 40 R N 1.096 121.779 120.500 0.305 0.000 2.549 40 R HA 0.073 4.432 4.340 0.031 0.000 0.344 40 R C -0.733 175.777 176.300 0.349 0.000 0.979 40 R CA -0.075 56.178 56.100 0.255 0.000 1.140 40 R CB 0.095 30.513 30.300 0.197 0.000 1.377 40 R HN 0.789 nan 8.270 nan 0.000 0.541 41 H N 0.499 119.733 119.070 0.274 0.000 2.744 41 H HA 0.410 4.984 4.556 0.030 0.000 0.339 41 H C -1.050 174.436 175.328 0.263 0.000 1.004 41 H CA -0.664 55.558 56.048 0.289 0.000 1.257 41 H CB 1.281 31.184 29.762 0.235 0.000 1.552 41 H HN -0.193 nan 8.280 nan 0.000 0.522 42 I N 4.284 125.114 120.570 0.434 0.000 2.436 42 I HA 0.121 4.309 4.170 0.031 0.000 0.289 42 I C -0.339 175.952 176.117 0.290 0.000 1.010 42 I CA -0.597 60.843 61.300 0.233 0.000 1.098 42 I CB 1.399 39.488 38.000 0.148 0.000 1.266 42 I HN 0.729 nan 8.210 nan 0.000 0.434 43 D N 5.185 125.702 120.400 0.196 0.000 2.274 43 D HA 0.519 5.177 4.640 0.031 0.000 0.239 43 D C -0.846 175.596 176.300 0.236 0.000 1.104 43 D CA 0.133 54.274 54.000 0.234 0.000 0.840 43 D CB 0.938 41.863 40.800 0.209 0.000 1.100 43 D HN 0.516 nan 8.370 nan 0.000 0.477 44 C N 2.829 122.238 119.300 0.183 0.000 2.913 44 C HA 1.043 5.522 4.460 0.031 0.000 0.322 44 C C -0.352 174.576 174.990 -0.102 0.000 1.292 44 C CA -0.572 58.537 59.018 0.152 0.000 1.649 44 C CB 1.018 28.818 27.740 0.101 0.000 2.139 44 C HN 0.802 nan 8.230 nan 0.000 0.475 45 A N -0.768 121.848 122.820 -0.340 0.000 2.594 45 A HA 0.591 4.929 4.320 0.031 0.000 0.296 45 A C -0.032 177.380 177.584 -0.286 0.000 1.061 45 A CA -0.242 51.487 52.037 -0.513 0.000 0.689 45 A CB 0.248 18.574 19.000 -1.124 0.000 1.280 45 A HN 1.069 nan 8.150 nan 0.000 0.406 46 H N 1.234 120.195 119.070 -0.182 0.000 2.352 46 H HA -0.117 4.458 4.556 0.031 0.000 0.299 46 H C 1.595 176.789 175.328 -0.222 0.000 1.097 46 H CA 3.086 59.069 56.048 -0.108 0.000 1.311 46 H CB 0.276 30.019 29.762 -0.032 0.000 1.377 46 H HN 0.435 nan 8.280 nan 0.000 0.504 47 V N 0.231 119.814 119.914 -0.552 0.000 2.913 47 V HA -0.208 3.930 4.120 0.031 0.000 0.260 47 V C 1.225 177.162 176.094 -0.263 0.000 1.098 47 V CA 1.326 63.062 62.300 -0.940 0.000 1.121 47 V CB -0.787 30.140 31.823 -1.493 0.000 0.714 47 V HN 0.516 nan 8.190 nan 0.000 0.487 48 Y N 0.173 120.398 120.300 -0.124 0.000 2.561 48 Y HA 0.104 4.673 4.550 0.032 0.000 0.291 48 Y C 1.778 177.709 175.900 0.051 0.000 1.141 48 Y CA -0.200 57.938 58.100 0.063 0.000 1.303 48 Y CB -0.907 37.639 38.460 0.144 0.000 1.015 48 Y HN 0.458 nan 8.280 nan 0.000 0.547 49 Q N 0.181 120.047 119.800 0.109 0.000 2.494 49 Q HA -0.291 4.067 4.340 0.031 0.000 0.266 49 Q C 0.062 176.121 176.000 0.099 0.000 1.053 49 Q CA 1.038 56.890 55.803 0.081 0.000 1.029 49 Q CB -2.319 26.495 28.738 0.127 0.000 1.423 49 Q HN 0.891 nan 8.270 nan 0.000 0.516 50 N N -2.368 116.405 118.700 0.121 0.000 2.232 50 N HA 0.134 4.892 4.740 0.031 0.000 0.240 50 N C 0.479 176.047 175.510 0.097 0.000 1.307 50 N CA -0.400 52.713 53.050 0.104 0.000 0.859 50 N CB 0.509 39.062 38.487 0.111 0.000 1.260 50 N HN 0.110 nan 8.380 nan 0.000 0.501 51 E N 1.120 121.378 120.200 0.095 0.000 2.150 51 E HA -0.172 4.196 4.350 0.031 0.000 0.193 51 E C 1.237 177.873 176.600 0.060 0.000 0.985 51 E CA 0.829 57.279 56.400 0.083 0.000 0.814 51 E CB -0.025 29.728 29.700 0.089 0.000 0.752 51 E HN 0.351 nan 8.360 nan 0.000 0.466 52 N N 1.302 120.038 118.700 0.060 0.000 2.069 52 N HA -0.200 4.558 4.740 0.031 0.000 0.191 52 N C 1.474 177.004 175.510 0.032 0.000 1.031 52 N CA 1.512 54.588 53.050 0.042 0.000 0.852 52 N CB 0.079 38.593 38.487 0.044 0.000 1.018 52 N HN 0.041 nan 8.380 nan 0.000 0.423 53 E N -0.703 119.519 120.200 0.036 0.000 2.152 53 E HA -0.018 4.351 4.350 0.031 0.000 0.192 53 E C 2.051 178.665 176.600 0.023 0.000 0.983 53 E CA 0.496 56.912 56.400 0.027 0.000 0.818 53 E CB -0.153 29.563 29.700 0.028 0.000 0.758 53 E HN 0.121 nan 8.360 nan 0.000 0.467 54 V N 0.586 120.520 119.914 0.034 0.000 2.287 54 V HA -0.229 3.909 4.120 0.031 0.000 0.248 54 V C 2.266 178.370 176.094 0.016 0.000 1.053 54 V CA 2.065 64.383 62.300 0.030 0.000 1.027 54 V CB -1.107 30.747 31.823 0.051 0.000 0.646 54 V HN 0.451 nan 8.190 nan 0.000 0.447 55 G N -0.260 108.549 108.800 0.014 0.000 2.442 55 G HA2 -0.215 3.764 3.960 0.031 0.000 0.219 55 G HA3 -0.215 3.764 3.960 0.031 0.000 0.219 55 G C 1.661 176.559 174.900 -0.003 0.000 1.141 55 G CA 1.233 46.333 45.100 -0.001 0.000 0.763 55 G HN 0.395 nan 8.290 nan 0.000 0.554 56 V N 1.506 121.421 119.914 0.002 0.000 2.332 56 V HA -0.166 3.973 4.120 0.031 0.000 0.248 56 V C 3.311 179.403 176.094 -0.003 0.000 1.055 56 V CA 2.066 64.366 62.300 0.000 0.000 1.038 56 V CB -0.899 30.926 31.823 0.003 0.000 0.651 56 V HN 0.492 nan 8.190 nan 0.000 0.450 57 A N -0.016 122.802 122.820 -0.003 0.000 1.877 57 A HA -0.170 4.168 4.320 0.031 0.000 0.216 57 A C 2.183 179.762 177.584 -0.007 0.000 1.186 57 A CA 1.960 53.993 52.037 -0.006 0.000 0.620 57 A CB -0.549 18.446 19.000 -0.009 0.000 0.822 57 A HN 0.496 nan 8.150 nan 0.000 0.443 58 I N -0.537 120.029 120.570 -0.007 0.000 2.163 58 I HA -0.300 3.889 4.170 0.031 0.000 0.243 58 I C 2.752 178.861 176.117 -0.014 0.000 1.085 58 I CA 1.349 62.643 61.300 -0.010 0.000 1.347 58 I CB -0.376 37.614 38.000 -0.017 0.000 1.044 58 I HN 0.321 nan 8.210 nan 0.000 0.408 59 Q N 0.627 120.418 119.800 -0.015 0.000 2.124 59 Q HA -0.226 4.132 4.340 0.031 0.000 0.202 59 Q C 2.079 178.073 176.000 -0.009 0.000 0.977 59 Q CA 1.569 57.363 55.803 -0.015 0.000 0.850 59 Q CB -0.306 28.423 28.738 -0.014 0.000 0.901 59 Q HN 0.599 nan 8.270 nan 0.000 0.429 60 E N 0.139 120.335 120.200 -0.007 0.000 2.077 60 E HA -0.143 4.225 4.350 0.031 0.000 0.193 60 E C 1.902 178.499 176.600 -0.005 0.000 0.989 60 E CA 0.675 57.071 56.400 -0.006 0.000 0.800 60 E CB 0.150 29.847 29.700 -0.005 0.000 0.746 60 E HN 0.125 nan 8.360 nan 0.000 0.452 61 K N 0.522 120.919 120.400 -0.005 0.000 2.228 61 K HA -0.027 4.311 4.320 0.031 0.000 0.202 61 K C 2.196 178.796 176.600 -0.001 0.000 1.051 61 K CA 0.479 56.765 56.287 -0.003 0.000 0.960 61 K CB -0.129 32.370 32.500 -0.001 0.000 0.743 61 K HN 0.189 nan 8.250 nan 0.000 0.458 62 L N 0.420 121.641 121.223 -0.003 0.000 2.027 62 L HA -0.093 4.266 4.340 0.031 0.000 0.206 62 L C 2.803 179.672 176.870 -0.001 0.000 1.074 62 L CA 1.188 56.027 54.840 -0.002 0.000 0.745 62 L CB -0.415 41.639 42.059 -0.008 0.000 0.898 62 L HN 0.145 nan 8.230 nan 0.000 0.433 63 R N 0.654 121.153 120.500 -0.003 0.000 2.096 63 R HA -0.178 4.181 4.340 0.031 0.000 0.235 63 R C 1.892 178.191 176.300 -0.001 0.000 1.127 63 R CA 1.505 57.604 56.100 -0.002 0.000 0.968 63 R CB -0.067 30.231 30.300 -0.003 0.000 0.861 63 R HN 0.435 nan 8.270 nan 0.000 0.440 64 E N 0.377 120.576 120.200 -0.001 0.000 2.478 64 E HA -0.111 4.258 4.350 0.031 0.000 0.198 64 E C -0.148 176.453 176.600 0.001 0.000 1.046 64 E CA 0.205 56.605 56.400 -0.000 0.000 0.870 64 E CB 0.194 29.893 29.700 -0.001 0.000 0.818 64 E HN 0.316 nan 8.360 nan 0.000 0.527 65 Q N -1.014 118.788 119.800 0.002 0.000 2.487 65 Q HA -0.205 4.153 4.340 0.031 0.000 0.279 65 Q C 0.845 176.848 176.000 0.005 0.000 1.228 65 Q CA 0.232 56.037 55.803 0.004 0.000 0.873 65 Q CB -1.951 26.789 28.738 0.004 0.000 1.260 65 Q HN 0.209 nan 8.270 nan 0.000 0.471 66 V N -1.254 118.662 119.914 0.004 0.000 2.591 66 V HA 0.031 4.169 4.120 0.031 0.000 0.249 66 V C 0.862 176.961 176.094 0.009 0.000 1.053 66 V CA 1.547 63.849 62.300 0.004 0.000 1.068 66 V CB 0.935 32.759 31.823 0.002 0.000 0.689 66 V HN 0.341 nan 8.190 nan 0.000 0.462 67 V N -0.586 119.335 119.914 0.011 0.000 3.087 67 V HA 0.450 4.588 4.120 0.031 0.000 0.306 67 V C -1.156 174.949 176.094 0.019 0.000 1.187 67 V CA -1.001 61.310 62.300 0.019 0.000 0.999 67 V CB 2.584 34.422 31.823 0.025 0.000 1.049 67 V HN 0.260 nan 8.190 nan 0.000 0.431 68 K N 2.241 122.656 120.400 0.025 0.000 2.095 68 K HA 0.471 4.810 4.320 0.031 0.000 0.252 68 K C 0.651 177.270 176.600 0.033 0.000 0.977 68 K CA -0.755 55.547 56.287 0.026 0.000 0.900 68 K CB 1.589 34.106 32.500 0.030 0.000 1.060 68 K HN 0.620 nan 8.250 nan 0.000 0.449 69 R N 1.739 122.257 120.500 0.030 0.000 2.103 69 R HA -0.191 4.167 4.340 0.031 0.000 0.242 69 R C 0.911 177.253 176.300 0.070 0.000 1.142 69 R CA 1.961 58.076 56.100 0.025 0.000 0.960 69 R CB -0.190 30.124 30.300 0.023 0.000 0.858 69 R HN 0.632 nan 8.270 nan 0.000 0.439 70 E N 0.081 120.338 120.200 0.095 0.000 2.409 70 E HA -0.127 4.242 4.350 0.031 0.000 0.198 70 E C 1.297 177.959 176.600 0.104 0.000 1.024 70 E CA 1.272 57.741 56.400 0.115 0.000 0.861 70 E CB 0.069 29.818 29.700 0.083 0.000 0.788 70 E HN 0.557 nan 8.360 nan 0.000 0.521 71 E N -0.341 119.911 120.200 0.087 0.000 2.447 71 E HA 0.080 4.448 4.350 0.031 0.000 0.195 71 E C 0.052 176.725 176.600 0.123 0.000 1.028 71 E CA -0.027 56.428 56.400 0.092 0.000 0.876 71 E CB 0.375 30.115 29.700 0.067 0.000 0.885 71 E HN 0.202 nan 8.360 nan 0.000 0.500 72 L N 0.768 122.060 121.223 0.114 0.000 2.357 72 L HA 0.355 4.713 4.340 0.031 0.000 0.273 72 L C -0.591 176.387 176.870 0.180 0.000 1.080 72 L CA -0.705 54.216 54.840 0.134 0.000 0.803 72 L CB 0.841 42.937 42.059 0.063 0.000 1.174 72 L HN -0.040 nan 8.230 nan 0.000 0.443 73 F N 3.978 123.967 119.950 0.066 0.000 2.500 73 F HA 0.498 5.043 4.527 0.030 0.000 0.349 73 F C -0.657 175.174 175.800 0.051 0.000 1.127 73 F CA -0.641 57.375 58.000 0.027 0.000 0.998 73 F CB 0.785 39.764 39.000 -0.034 0.000 1.237 73 F HN 0.084 nan 8.300 nan 0.000 0.439 74 I N 7.002 127.478 120.570 -0.156 0.000 2.378 74 I HA 0.445 4.634 4.170 0.031 0.000 0.291 74 I C -0.635 175.434 176.117 -0.080 0.000 0.992 74 I CA -0.976 60.304 61.300 -0.033 0.000 1.154 74 I CB 1.356 39.300 38.000 -0.094 0.000 1.315 74 I HN 0.153 nan 8.210 nan 0.000 0.448 75 V N 5.016 124.985 119.914 0.092 0.000 2.495 75 V HA 0.644 4.782 4.120 0.031 0.000 0.298 75 V C 0.107 176.259 176.094 0.097 0.000 1.031 75 V CA -0.318 62.045 62.300 0.105 0.000 0.871 75 V CB 1.948 33.914 31.823 0.238 0.000 0.988 75 V HN 0.911 nan 8.190 nan 0.000 0.432 76 S N 3.610 119.378 115.700 0.113 0.000 2.806 76 S HA 0.792 5.280 4.470 0.031 0.000 0.306 76 S C -1.479 173.131 174.600 0.017 0.000 1.167 76 S CA -0.799 57.460 58.200 0.098 0.000 0.847 76 S CB 2.031 65.329 63.200 0.163 0.000 1.216 76 S HN 0.719 nan 8.310 nan 0.000 0.532 77 K N 0.984 121.316 120.400 -0.114 0.000 2.523 77 K HA 0.436 4.774 4.320 0.031 0.000 0.257 77 K C -1.756 174.689 176.600 -0.258 0.000 0.932 77 K CA -0.754 55.302 56.287 -0.385 0.000 0.812 77 K CB 1.955 34.149 32.500 -0.510 0.000 1.326 77 K HN 0.436 nan 8.250 nan 0.000 0.433 78 L N 3.228 124.167 121.223 -0.474 0.000 2.313 78 L HA 0.268 4.626 4.340 0.031 0.000 0.282 78 L C -0.273 176.728 176.870 0.218 0.000 1.092 78 L CA -0.060 54.710 54.840 -0.117 0.000 0.831 78 L CB 0.310 42.220 42.059 -0.249 0.000 1.159 78 L HN 0.649 nan 8.230 nan 0.000 0.442 79 W N 5.742 127.167 121.300 0.208 0.000 2.129 79 W HA 0.105 4.790 4.660 0.041 0.000 0.349 79 W C 0.761 177.343 176.519 0.105 0.000 1.279 79 W CA -0.908 56.528 57.345 0.151 0.000 1.306 79 W CB 1.366 30.886 29.460 0.100 0.000 1.140 79 W HN 0.655 nan 8.180 nan 0.000 0.613 80 C N 1.274 119.572 119.300 -1.672 0.000 2.419 80 C HA -0.191 4.288 4.460 0.031 0.000 0.281 80 C C 2.520 176.919 174.990 -0.985 0.000 1.336 80 C CA 1.798 59.843 59.018 -1.622 0.000 1.770 80 C CB -1.807 24.275 27.740 -2.763 0.000 1.929 80 C HN 0.741 nan 8.230 nan 0.000 0.509 81 T N -3.184 111.001 114.554 -0.616 0.000 3.148 81 T HA -0.008 4.360 4.350 0.031 0.000 0.253 81 T C 0.555 174.996 174.700 -0.432 0.000 1.134 81 T CA 0.754 62.634 62.100 -0.367 0.000 1.051 81 T CB -0.508 68.226 68.868 -0.224 0.000 0.959 81 T HN 0.619 nan 8.240 nan 0.000 0.525 82 Y N -0.238 120.104 120.300 0.070 0.000 2.720 82 Y HA 0.431 4.999 4.550 0.029 0.000 0.268 82 Y C 1.707 177.703 175.900 0.161 0.000 1.142 82 Y CA -1.384 56.789 58.100 0.122 0.000 1.193 82 Y CB -0.478 38.060 38.460 0.131 0.000 1.176 82 Y HN 0.398 nan 8.280 nan 0.000 0.542 83 H N -0.322 118.768 119.070 0.034 0.000 2.495 83 H HA -0.017 4.550 4.556 0.018 0.000 0.287 83 H C 0.263 175.623 175.328 0.053 0.000 1.033 83 H CA 0.167 56.230 56.048 0.026 0.000 1.307 83 H CB 0.486 30.230 29.762 -0.030 0.000 1.401 83 H HN 0.300 nan 8.280 nan 0.000 0.555 84 E N 1.376 121.680 120.200 0.173 0.000 2.452 84 E HA -0.055 4.314 4.350 0.031 0.000 0.261 84 E C 1.114 177.774 176.600 0.099 0.000 0.987 84 E CA -0.013 56.456 56.400 0.116 0.000 0.926 84 E CB 0.674 30.432 29.700 0.096 0.000 0.934 84 E HN 0.133 nan 8.360 nan 0.000 0.452 85 K N 2.192 122.636 120.400 0.072 0.000 2.089 85 K HA -0.195 4.143 4.320 0.031 0.000 0.210 85 K C 1.669 178.298 176.600 0.048 0.000 1.048 85 K CA 1.663 57.980 56.287 0.051 0.000 0.926 85 K CB -0.259 32.266 32.500 0.041 0.000 0.714 85 K HN 0.695 nan 8.250 nan 0.000 0.448 86 G N 0.172 109.004 108.800 0.054 0.000 2.920 86 G HA2 -0.013 3.965 3.960 0.031 0.000 0.208 86 G HA3 -0.013 3.965 3.960 0.031 0.000 0.208 86 G C 1.241 176.180 174.900 0.066 0.000 1.159 86 G CA -0.053 45.077 45.100 0.049 0.000 0.784 86 G HN 0.134 nan 8.290 nan 0.000 0.535 87 L N -0.159 121.124 121.223 0.100 0.000 2.638 87 L HA 0.161 4.520 4.340 0.031 0.000 0.232 87 L C 2.402 179.342 176.870 0.116 0.000 1.099 87 L CA -0.144 54.784 54.840 0.147 0.000 0.883 87 L CB 0.388 42.601 42.059 0.257 0.000 1.136 87 L HN 0.006 nan 8.230 nan 0.000 0.492 88 V N 0.532 120.497 119.914 0.085 0.000 2.307 88 V HA -0.281 3.857 4.120 0.031 0.000 0.245 88 V C 2.570 178.668 176.094 0.008 0.000 1.045 88 V CA 1.892 64.232 62.300 0.067 0.000 1.024 88 V CB -0.376 31.476 31.823 0.049 0.000 0.651 88 V HN 0.421 nan 8.190 nan 0.000 0.449 89 K N 0.305 120.694 120.400 -0.018 0.000 2.032 89 K HA -0.165 4.174 4.320 0.031 0.000 0.209 89 K C 2.175 178.721 176.600 -0.091 0.000 1.048 89 K CA 1.748 57.998 56.287 -0.063 0.000 0.927 89 K CB -0.686 31.784 32.500 -0.051 0.000 0.712 89 K HN 0.482 nan 8.250 nan 0.000 0.441 90 G N 0.293 109.053 108.800 -0.067 0.000 2.442 90 G HA2 -0.280 3.699 3.960 0.031 0.000 0.219 90 G HA3 -0.280 3.699 3.960 0.031 0.000 0.219 90 G C 1.541 176.330 174.900 -0.185 0.000 1.141 90 G CA 1.007 46.053 45.100 -0.091 0.000 0.763 90 G HN 0.461 nan 8.290 nan 0.000 0.554 91 A N -0.255 122.412 122.820 -0.254 0.000 1.898 91 A HA -0.069 4.269 4.320 0.031 0.000 0.216 91 A C 2.570 179.985 177.584 -0.283 0.000 1.181 91 A CA 1.732 53.489 52.037 -0.466 0.000 0.620 91 A CB -1.144 17.499 19.000 -0.594 0.000 0.819 91 A HN 0.505 nan 8.150 nan 0.000 0.442 92 C N -0.478 118.693 119.300 -0.215 0.000 2.446 92 C HA -0.115 4.363 4.460 0.031 0.000 0.277 92 C C 2.768 177.577 174.990 -0.302 0.000 1.275 92 C CA 1.572 60.353 59.018 -0.394 0.000 1.727 92 C CB -1.404 26.010 27.740 -0.544 0.000 2.010 92 C HN 0.684 nan 8.230 nan 0.000 0.486 93 Q N 0.204 119.874 119.800 -0.217 0.000 2.119 93 Q HA -0.190 4.169 4.340 0.031 0.000 0.201 93 Q C 2.182 178.098 176.000 -0.139 0.000 0.972 93 Q CA 1.656 57.362 55.803 -0.161 0.000 0.847 93 Q CB -0.165 28.502 28.738 -0.117 0.000 0.903 93 Q HN 0.578 nan 8.270 nan 0.000 0.433 94 K N 0.541 120.846 120.400 -0.159 0.000 2.057 94 K HA -0.108 4.231 4.320 0.031 0.000 0.207 94 K C 1.921 178.465 176.600 -0.092 0.000 1.049 94 K CA 1.843 58.053 56.287 -0.128 0.000 0.931 94 K CB -0.567 31.817 32.500 -0.193 0.000 0.714 94 K HN -0.000 nan 8.250 nan 0.000 0.440 95 T N 1.243 115.723 114.554 -0.122 0.000 2.746 95 T HA -0.073 4.295 4.350 0.031 0.000 0.267 95 T C 1.663 176.317 174.700 -0.076 0.000 1.039 95 T CA 1.575 63.640 62.100 -0.058 0.000 1.142 95 T CB -0.216 68.626 68.868 -0.043 0.000 0.866 95 T HN 0.143 nan 8.240 nan 0.000 0.444 96 L N 0.631 121.777 121.223 -0.128 0.000 2.046 96 L HA -0.112 4.246 4.340 0.031 0.000 0.208 96 L C 2.843 179.665 176.870 -0.081 0.000 1.077 96 L CA 1.026 55.793 54.840 -0.122 0.000 0.747 96 L CB -0.491 41.483 42.059 -0.143 0.000 0.896 96 L HN 0.232 nan 8.230 nan 0.000 0.432 97 S N -0.519 115.142 115.700 -0.065 0.000 2.368 97 S HA -0.165 4.323 4.470 0.031 0.000 0.224 97 S C 1.515 176.103 174.600 -0.019 0.000 1.029 97 S CA 1.256 59.433 58.200 -0.039 0.000 0.988 97 S CB -0.229 62.952 63.200 -0.032 0.000 0.838 97 S HN 0.433 nan 8.310 nan 0.000 0.462 98 D N 1.580 121.978 120.400 -0.004 0.000 2.117 98 D HA 0.001 4.660 4.640 0.031 0.000 0.198 98 D C 1.739 178.042 176.300 0.005 0.000 0.982 98 D CA 0.795 54.806 54.000 0.019 0.000 0.828 98 D CB -0.337 40.498 40.800 0.057 0.000 0.967 98 D HN 0.299 nan 8.370 nan 0.000 0.464 99 L N -0.085 121.130 121.223 -0.013 0.000 2.465 99 L HA -0.002 4.356 4.340 0.031 0.000 0.224 99 L C 0.405 177.249 176.870 -0.044 0.000 1.145 99 L CA 0.328 55.152 54.840 -0.027 0.000 0.834 99 L CB -0.287 41.745 42.059 -0.045 0.000 0.944 99 L HN 0.009 nan 8.230 nan 0.000 0.451 100 K N 0.475 120.848 120.400 -0.044 0.000 3.125 100 K HA -0.166 4.173 4.320 0.031 0.000 0.268 100 K C -0.706 175.851 176.600 -0.072 0.000 1.078 100 K CA 0.357 56.616 56.287 -0.047 0.000 0.775 100 K CB -1.605 30.876 32.500 -0.032 0.000 1.253 100 K HN 0.249 nan 8.250 nan 0.000 0.486 101 L N -0.805 120.357 121.223 -0.101 0.000 2.301 101 L HA 0.352 4.711 4.340 0.031 0.000 0.264 101 L C 0.987 177.781 176.870 -0.127 0.000 1.016 101 L CA -1.046 53.702 54.840 -0.154 0.000 0.821 101 L CB 1.403 43.318 42.059 -0.241 0.000 1.346 101 L HN -0.065 nan 8.230 nan 0.000 0.429 102 D N -0.513 119.818 120.400 -0.115 0.000 2.271 102 D HA 0.049 4.707 4.640 0.031 0.000 0.206 102 D C -0.581 175.744 176.300 0.041 0.000 0.967 102 D CA 1.223 55.217 54.000 -0.011 0.000 0.867 102 D CB 0.415 41.265 40.800 0.084 0.000 0.960 102 D HN 0.424 nan 8.370 nan 0.000 0.509 103 Y N -1.605 118.626 120.300 -0.115 0.000 2.609 103 Y HA 0.561 5.129 4.550 0.030 0.000 0.336 103 Y C -1.523 174.279 175.900 -0.164 0.000 1.129 103 Y CA -1.373 56.639 58.100 -0.146 0.000 1.040 103 Y CB 0.775 39.153 38.460 -0.137 0.000 1.310 103 Y HN -0.355 nan 8.280 nan 0.000 0.460 104 L N 2.780 123.947 121.223 -0.092 0.000 2.334 104 L HA 0.380 4.738 4.340 0.031 0.000 0.275 104 L C 0.319 177.136 176.870 -0.088 0.000 1.036 104 L CA -0.694 54.038 54.840 -0.179 0.000 0.807 104 L CB 1.499 43.455 42.059 -0.171 0.000 1.231 104 L HN 0.836 nan 8.230 nan 0.000 0.438 105 D N 1.231 121.457 120.400 -0.290 0.000 2.194 105 D HA 0.018 4.676 4.640 0.031 0.000 0.204 105 D C -0.029 176.017 176.300 -0.423 0.000 0.964 105 D CA 1.373 55.081 54.000 -0.486 0.000 0.846 105 D CB 0.652 40.693 40.800 -1.266 0.000 0.962 105 D HN 0.086 nan 8.370 nan 0.000 0.490 106 L N -0.262 120.785 121.223 -0.293 0.000 2.482 106 L HA 0.361 4.719 4.340 0.031 0.000 0.263 106 L C -2.057 174.855 176.870 0.071 0.000 0.957 106 L CA -0.926 53.879 54.840 -0.057 0.000 0.836 106 L CB 2.280 44.381 42.059 0.070 0.000 1.324 106 L HN -0.224 nan 8.230 nan 0.000 0.406 107 Y N 4.796 125.043 120.300 -0.089 0.000 2.361 107 Y HA 0.748 5.315 4.550 0.029 0.000 0.337 107 Y C -1.551 174.307 175.900 -0.070 0.000 0.965 107 Y CA -1.048 56.998 58.100 -0.091 0.000 1.091 107 Y CB 1.590 39.979 38.460 -0.119 0.000 1.182 107 Y HN 0.584 nan 8.280 nan 0.000 0.450 108 L N 6.450 127.471 121.223 -0.336 0.000 2.334 108 L HA 0.547 4.905 4.340 0.031 0.000 0.273 108 L C -0.433 176.213 176.870 -0.372 0.000 1.013 108 L CA -1.115 53.565 54.840 -0.267 0.000 0.816 108 L CB 2.082 44.020 42.059 -0.201 0.000 1.278 108 L HN 0.531 nan 8.230 nan 0.000 0.431 109 I N 1.552 122.000 120.570 -0.204 0.000 2.505 109 I HA -0.040 4.148 4.170 0.031 0.000 0.287 109 I C 1.286 177.405 176.117 0.003 0.000 1.104 109 I CA 0.197 61.429 61.300 -0.113 0.000 1.387 109 I CB 0.600 38.605 38.000 0.008 0.000 1.404 109 I HN 0.699 nan 8.210 nan 0.000 0.528 110 H N 5.730 124.766 119.070 -0.056 0.000 2.353 110 H HA -0.067 4.507 4.556 0.029 0.000 0.300 110 H C -0.340 174.877 175.328 -0.184 0.000 1.090 110 H CA 1.295 57.311 56.048 -0.054 0.000 1.327 110 H CB 0.428 30.287 29.762 0.162 0.000 1.383 110 H HN 0.535 nan 8.280 nan 0.000 0.508 111 W N -1.707 119.647 121.300 0.089 0.000 3.107 111 W HA 0.247 4.923 4.660 0.025 0.000 0.331 111 W C -1.817 174.676 176.519 -0.043 0.000 1.204 111 W CA -1.954 55.364 57.345 -0.045 0.000 1.184 111 W CB 1.336 30.582 29.460 -0.358 0.000 1.421 111 W HN -0.162 nan 8.180 nan 0.000 0.544 112 P HA -0.050 nan 4.420 nan 0.000 0.229 112 P C 0.575 177.752 177.300 -0.205 0.000 1.160 112 P CA 1.054 63.928 63.100 -0.377 0.000 0.777 112 P CB -0.052 31.060 31.700 -0.980 0.000 0.814 113 T N -1.489 112.829 114.554 -0.393 0.000 2.761 113 T HA 0.520 4.888 4.350 0.031 0.000 0.296 113 T C 0.697 174.828 174.700 -0.948 0.000 0.934 113 T CA -0.696 60.931 62.100 -0.788 0.000 1.091 113 T CB 0.947 69.252 68.868 -0.938 0.000 0.896 113 T HN 0.015 nan 8.240 nan 0.000 0.515 114 G N 2.952 111.408 108.800 -0.573 0.000 2.372 114 G HA2 0.552 4.530 3.960 0.031 0.000 0.283 114 G HA3 0.552 4.530 3.960 0.031 0.000 0.283 114 G C -0.877 173.962 174.900 -0.102 0.000 1.177 114 G CA -0.612 44.074 45.100 -0.691 0.000 0.842 114 G HN 0.593 nan 8.290 nan 0.000 0.503 115 F N 0.180 119.926 119.950 -0.340 0.000 2.523 115 F HA 0.493 5.034 4.527 0.024 0.000 0.329 115 F C 0.774 176.496 175.800 -0.131 0.000 1.061 115 F CA -2.076 55.815 58.000 -0.182 0.000 0.967 115 F CB 1.716 40.581 39.000 -0.225 0.000 1.218 115 F HN 0.349 nan 8.300 nan 0.000 0.480 116 K N 2.909 123.387 120.400 0.130 0.000 2.491 116 K HA 0.057 4.396 4.320 0.031 0.000 0.279 116 K C -2.501 174.119 176.600 0.034 0.000 1.026 116 K CA -0.971 55.348 56.287 0.053 0.000 1.070 116 K CB 0.179 32.696 32.500 0.028 0.000 0.887 116 K HN 0.177 nan 8.250 nan 0.000 0.481 117 P HA 0.194 nan 4.420 nan 0.000 0.271 117 P C -0.345 176.952 177.300 -0.005 0.000 1.218 117 P CA -0.171 62.911 63.100 -0.031 0.000 0.780 117 P CB 1.262 32.959 31.700 -0.005 0.000 0.901 118 G N 1.072 109.863 108.800 -0.014 0.000 2.343 118 G HA2 0.021 4.000 3.960 0.031 0.000 0.289 118 G HA3 0.021 4.000 3.960 0.031 0.000 0.289 118 G C 0.006 174.924 174.900 0.030 0.000 1.295 118 G CA -0.595 44.516 45.100 0.018 0.000 0.869 118 G HN 0.263 nan 8.290 nan 0.000 0.522 119 K N -0.029 120.383 120.400 0.021 0.000 2.217 119 K HA 0.115 4.454 4.320 0.031 0.000 0.202 119 K C 0.529 177.072 176.600 -0.094 0.000 1.051 119 K CA 0.900 57.181 56.287 -0.010 0.000 0.952 119 K CB 0.115 32.601 32.500 -0.024 0.000 0.736 119 K HN 0.331 nan 8.250 nan 0.000 0.453 120 E N 0.341 120.522 120.200 -0.032 0.000 2.167 120 E HA 0.016 4.384 4.350 0.031 0.000 0.284 120 E C 0.377 177.066 176.600 0.148 0.000 1.016 120 E CA -0.150 56.235 56.400 -0.024 0.000 0.817 120 E CB 0.689 30.411 29.700 0.036 0.000 1.080 120 E HN 0.029 nan 8.360 nan 0.000 0.397 121 F N 1.105 121.139 119.950 0.140 0.000 2.216 121 F HA -0.080 4.464 4.527 0.027 0.000 0.300 121 F C 0.998 176.886 175.800 0.145 0.000 1.085 121 F CA 0.751 58.834 58.000 0.138 0.000 1.326 121 F CB -0.222 38.685 39.000 -0.155 0.000 1.027 121 F HN 0.309 nan 8.300 nan 0.000 0.497 122 F N 1.387 121.593 119.950 0.427 0.000 2.564 122 F HA 0.346 4.893 4.527 0.034 0.000 0.361 122 F C -2.350 173.455 175.800 0.008 0.000 1.161 122 F CA -2.815 55.298 58.000 0.189 0.000 1.198 122 F CB 0.348 39.423 39.000 0.125 0.000 1.424 122 F HN -0.288 nan 8.300 nan 0.000 0.517 123 P HA 0.182 nan 4.420 nan 0.000 0.271 123 P C -0.661 176.607 177.300 -0.054 0.000 1.233 123 P CA 0.247 63.358 63.100 0.018 0.000 0.764 123 P CB 1.298 33.006 31.700 0.014 0.000 0.825 124 L N 2.967 124.172 121.223 -0.029 0.000 2.333 124 L HA 0.440 4.798 4.340 0.031 0.000 0.269 124 L C 0.878 177.720 176.870 -0.046 0.000 1.010 124 L CA -1.034 53.773 54.840 -0.055 0.000 0.818 124 L CB 1.584 43.618 42.059 -0.041 0.000 1.306 124 L HN 0.352 nan 8.230 nan 0.000 0.430 125 D N -0.362 120.005 120.400 -0.055 0.000 2.506 125 D HA 0.079 4.738 4.640 0.031 0.000 0.272 125 D C 0.628 176.906 176.300 -0.036 0.000 1.214 125 D CA -0.490 53.484 54.000 -0.043 0.000 1.067 125 D CB 0.631 41.403 40.800 -0.047 0.000 1.117 125 D HN 0.300 nan 8.370 nan 0.000 0.578 126 E N -0.776 119.406 120.200 -0.030 0.000 2.209 126 E HA -0.117 4.251 4.350 0.031 0.000 0.196 126 E C 1.233 177.816 176.600 -0.028 0.000 0.993 126 E CA 1.312 57.696 56.400 -0.025 0.000 0.819 126 E CB -0.395 29.292 29.700 -0.021 0.000 0.745 126 E HN 0.559 nan 8.360 nan 0.000 0.477 127 S N -1.764 113.916 115.700 -0.034 0.000 2.574 127 S HA 0.411 4.899 4.470 0.031 0.000 0.242 127 S C 1.241 175.815 174.600 -0.045 0.000 0.982 127 S CA 0.255 58.434 58.200 -0.036 0.000 0.977 127 S CB 0.612 63.791 63.200 -0.035 0.000 0.814 127 S HN 0.218 nan 8.310 nan 0.000 0.464 128 G N 1.788 110.559 108.800 -0.049 0.000 2.143 128 G HA2 -0.231 3.748 3.960 0.031 0.000 0.249 128 G HA3 -0.231 3.748 3.960 0.031 0.000 0.249 128 G C -0.290 174.562 174.900 -0.079 0.000 0.981 128 G CA -0.282 44.782 45.100 -0.061 0.000 0.665 128 G HN 0.562 nan 8.290 nan 0.000 0.528 129 N N 0.033 118.685 118.700 -0.080 0.000 2.529 129 N HA 0.366 5.125 4.740 0.031 0.000 0.278 129 N C 0.415 175.851 175.510 -0.123 0.000 1.146 129 N CA -0.226 52.765 53.050 -0.098 0.000 0.980 129 N CB 2.309 40.745 38.487 -0.084 0.000 1.124 129 N HN 0.141 nan 8.380 nan 0.000 0.458 130 V N 2.307 122.118 119.914 -0.172 0.000 2.763 130 V HA -0.018 4.120 4.120 0.031 0.000 0.306 130 V C -0.024 175.944 176.094 -0.211 0.000 1.059 130 V CA -0.155 61.975 62.300 -0.283 0.000 1.138 130 V CB 0.841 32.328 31.823 -0.559 0.000 0.940 130 V HN 0.305 nan 8.190 nan 0.000 0.489 131 V N 9.962 129.758 119.914 -0.196 0.000 2.389 131 V HA 0.292 4.430 4.120 0.031 0.000 0.264 131 V C -1.993 174.068 176.094 -0.056 0.000 1.049 131 V CA -1.346 60.891 62.300 -0.105 0.000 0.932 131 V CB 0.947 32.731 31.823 -0.065 0.000 1.011 131 V HN 0.848 nan 8.190 nan 0.000 0.475 132 P HA 0.270 nan 4.420 nan 0.000 0.274 132 P C -0.357 176.963 177.300 0.034 0.000 1.246 132 P CA -0.295 62.821 63.100 0.026 0.000 0.795 132 P CB 0.759 32.289 31.700 -0.283 0.000 1.006 133 S N -0.950 114.800 115.700 0.084 0.000 2.651 133 S HA 0.293 4.781 4.470 0.031 0.000 0.291 133 S C 0.280 174.896 174.600 0.027 0.000 1.141 133 S CA -0.496 57.730 58.200 0.043 0.000 1.027 133 S CB 0.774 64.001 63.200 0.044 0.000 1.043 133 S HN 0.328 nan 8.310 nan 0.000 0.530 134 D N 1.439 121.850 120.400 0.019 0.000 2.663 134 D HA 0.152 4.811 4.640 0.031 0.000 0.243 134 D C 0.405 176.729 176.300 0.040 0.000 1.218 134 D CA -0.057 53.952 54.000 0.015 0.000 0.846 134 D CB -0.690 40.115 40.800 0.008 0.000 1.014 134 D HN 0.694 nan 8.370 nan 0.000 0.476 135 T N -1.662 112.932 114.554 0.067 0.000 2.928 135 T HA 0.403 4.772 4.350 0.031 0.000 0.284 135 T C 0.237 174.998 174.700 0.102 0.000 1.008 135 T CA -1.132 61.023 62.100 0.092 0.000 1.057 135 T CB 1.516 70.463 68.868 0.133 0.000 1.018 135 T HN 0.214 nan 8.240 nan 0.000 0.493 136 N N 1.635 120.392 118.700 0.095 0.000 2.402 136 N HA 0.277 5.035 4.740 0.031 0.000 0.294 136 N C 1.351 176.927 175.510 0.111 0.000 1.203 136 N CA -1.076 52.029 53.050 0.091 0.000 0.838 136 N CB 2.064 40.587 38.487 0.060 0.000 1.306 136 N HN 0.790 nan 8.380 nan 0.000 0.510 137 I N -2.140 118.491 120.570 0.102 0.000 2.454 137 I HA -0.173 4.015 4.170 0.031 0.000 0.254 137 I C 1.298 177.518 176.117 0.172 0.000 1.156 137 I CA 0.878 62.261 61.300 0.137 0.000 1.433 137 I CB -0.215 37.858 38.000 0.121 0.000 1.082 137 I HN 0.253 nan 8.210 nan 0.000 0.432 138 L N 1.516 122.818 121.223 0.132 0.000 2.056 138 L HA -0.139 4.220 4.340 0.031 0.000 0.207 138 L C 2.166 179.139 176.870 0.173 0.000 1.078 138 L CA 1.760 56.691 54.840 0.153 0.000 0.749 138 L CB -1.136 40.979 42.059 0.093 0.000 0.901 138 L HN 0.278 nan 8.230 nan 0.000 0.433 139 D N -1.366 119.107 120.400 0.122 0.000 2.144 139 D HA -0.120 4.539 4.640 0.031 0.000 0.200 139 D C 2.057 178.412 176.300 0.092 0.000 0.978 139 D CA 1.513 55.572 54.000 0.097 0.000 0.833 139 D CB -0.131 40.714 40.800 0.074 0.000 0.961 139 D HN 0.273 nan 8.370 nan 0.000 0.470 140 T N 0.471 115.082 114.554 0.095 0.000 2.720 140 T HA -0.180 4.189 4.350 0.031 0.000 0.268 140 T C 1.653 176.396 174.700 0.071 0.000 1.037 140 T CA 0.773 62.898 62.100 0.040 0.000 1.144 140 T CB -0.347 68.480 68.868 -0.068 0.000 0.864 140 T HN 0.362 nan 8.240 nan 0.000 0.444 141 W N 1.893 123.183 121.300 -0.016 0.000 2.335 141 W HA -0.199 4.473 4.660 0.020 0.000 0.311 141 W C 2.599 179.129 176.519 0.017 0.000 1.213 141 W CA 1.331 58.673 57.345 -0.004 0.000 1.274 141 W CB -0.434 29.033 29.460 0.012 0.000 1.148 141 W HN 0.314 nan 8.180 nan 0.000 0.498 142 A N 0.750 123.612 122.820 0.070 0.000 1.940 142 A HA -0.134 4.205 4.320 0.031 0.000 0.219 142 A C 2.109 179.643 177.584 -0.084 0.000 1.176 142 A CA 2.676 54.706 52.037 -0.012 0.000 0.631 142 A CB -1.291 17.740 19.000 0.051 0.000 0.814 142 A HN 0.320 nan 8.150 nan 0.000 0.446 143 A N -0.971 121.810 122.820 -0.065 0.000 1.930 143 A HA -0.086 4.253 4.320 0.031 0.000 0.217 143 A C 2.168 179.675 177.584 -0.130 0.000 1.175 143 A CA 1.797 53.793 52.037 -0.068 0.000 0.627 143 A CB -0.447 18.539 19.000 -0.024 0.000 0.815 143 A HN 0.450 nan 8.150 nan 0.000 0.443 144 M N -0.406 119.049 119.600 -0.241 0.000 2.132 144 M HA -0.128 4.371 4.480 0.031 0.000 0.263 144 M C 1.865 177.941 176.300 -0.373 0.000 1.065 144 M CA 1.409 56.506 55.300 -0.337 0.000 1.122 144 M CB -1.388 30.855 32.600 -0.595 0.000 1.365 144 M HN 0.531 nan 8.290 nan 0.000 0.411 145 E N 0.091 120.035 120.200 -0.426 0.000 2.118 145 E HA -0.245 4.124 4.350 0.031 0.000 0.195 145 E C 1.888 178.461 176.600 -0.044 0.000 0.992 145 E CA 1.284 57.584 56.400 -0.168 0.000 0.804 145 E CB -0.116 29.542 29.700 -0.070 0.000 0.741 145 E HN 0.400 nan 8.360 nan 0.000 0.458 146 E N 1.009 121.165 120.200 -0.073 0.000 2.150 146 E HA -0.135 4.233 4.350 0.031 0.000 0.193 146 E C 1.862 178.420 176.600 -0.070 0.000 0.985 146 E CA 0.690 57.065 56.400 -0.042 0.000 0.814 146 E CB -0.116 29.561 29.700 -0.038 0.000 0.752 146 E HN 0.229 nan 8.360 nan 0.000 0.466 147 L N -0.587 120.571 121.223 -0.109 0.000 2.083 147 L HA -0.158 4.200 4.340 0.031 0.000 0.209 147 L C 2.304 179.083 176.870 -0.152 0.000 1.083 147 L CA 0.787 55.548 54.840 -0.131 0.000 0.752 147 L CB -0.516 41.454 42.059 -0.148 0.000 0.899 147 L HN 0.090 nan 8.230 nan 0.000 0.433 148 V N -0.361 119.438 119.914 -0.192 0.000 2.307 148 V HA -0.258 3.880 4.120 0.031 0.000 0.245 148 V C 2.028 178.016 176.094 -0.176 0.000 1.045 148 V CA 1.849 63.984 62.300 -0.275 0.000 1.024 148 V CB -0.506 30.966 31.823 -0.585 0.000 0.651 148 V HN 0.408 nan 8.190 nan 0.000 0.449 149 D N -0.059 120.301 120.400 -0.066 0.000 2.264 149 D HA -0.125 4.534 4.640 0.031 0.000 0.208 149 D C 2.002 178.280 176.300 -0.038 0.000 0.966 149 D CA 0.957 54.955 54.000 -0.003 0.000 0.864 149 D CB -0.075 40.759 40.800 0.058 0.000 0.933 149 D HN 0.582 nan 8.370 nan 0.000 0.499 150 E N -0.649 119.514 120.200 -0.061 0.000 2.479 150 E HA 0.210 4.578 4.350 0.031 0.000 0.193 150 E C 1.157 177.711 176.600 -0.077 0.000 1.049 150 E CA 0.257 56.620 56.400 -0.062 0.000 0.870 150 E CB 0.599 30.262 29.700 -0.062 0.000 0.944 150 E HN 0.217 nan 8.360 nan 0.000 0.492 151 G N 1.348 110.089 108.800 -0.099 0.000 2.159 151 G HA2 -0.304 3.674 3.960 0.031 0.000 0.256 151 G HA3 -0.304 3.674 3.960 0.031 0.000 0.256 151 G C 0.880 175.721 174.900 -0.099 0.000 0.977 151 G CA 0.321 45.354 45.100 -0.112 0.000 0.652 151 G HN 0.276 nan 8.290 nan 0.000 0.531 152 L N -0.397 120.764 121.223 -0.104 0.000 2.240 152 L HA 0.253 4.612 4.340 0.031 0.000 0.211 152 L C 1.454 178.262 176.870 -0.103 0.000 1.106 152 L CA 1.507 56.284 54.840 -0.105 0.000 0.793 152 L CB -0.222 41.742 42.059 -0.158 0.000 0.927 152 L HN 0.570 nan 8.230 nan 0.000 0.446 153 V N -4.862 114.975 119.914 -0.129 0.000 2.841 153 V HA 0.373 4.511 4.120 0.031 0.000 0.310 153 V C 0.382 176.393 176.094 -0.138 0.000 1.090 153 V CA -0.952 61.278 62.300 -0.117 0.000 0.930 153 V CB 2.238 33.972 31.823 -0.148 0.000 1.014 153 V HN -0.049 nan 8.190 nan 0.000 0.425 154 K N 2.219 122.552 120.400 -0.112 0.000 2.262 154 K HA 0.533 4.871 4.320 0.031 0.000 0.200 154 K C 0.598 177.104 176.600 -0.157 0.000 1.049 154 K CA 1.369 57.564 56.287 -0.154 0.000 0.979 154 K CB 0.680 33.102 32.500 -0.131 0.000 0.773 154 K HN 1.134 nan 8.250 nan 0.000 0.474 155 A N 1.360 124.109 122.820 -0.118 0.000 2.549 155 A HA 0.668 5.006 4.320 0.031 0.000 0.297 155 A C -0.848 176.709 177.584 -0.046 0.000 1.061 155 A CA -0.921 51.072 52.037 -0.074 0.000 0.690 155 A CB 1.242 20.253 19.000 0.018 0.000 1.287 155 A HN 0.186 nan 8.150 nan 0.000 0.402 156 I N -0.909 119.646 120.570 -0.025 0.000 2.785 156 I HA 1.003 5.192 4.170 0.031 0.000 0.302 156 I C 0.178 176.400 176.117 0.175 0.000 1.069 156 I CA -0.839 60.456 61.300 -0.008 0.000 1.045 156 I CB 2.285 40.125 38.000 -0.265 0.000 1.236 156 I HN 0.927 nan 8.210 nan 0.000 0.429 157 G N 3.590 112.495 108.800 0.176 0.000 2.706 157 G HA2 0.718 4.696 3.960 0.031 0.000 0.307 157 G HA3 0.718 4.696 3.960 0.031 0.000 0.307 157 G C -1.261 173.658 174.900 0.032 0.000 1.307 157 G CA -0.811 44.386 45.100 0.161 0.000 0.790 157 G HN 0.976 nan 8.290 nan 0.000 0.503 158 I N -2.904 117.546 120.570 -0.200 0.000 3.145 158 I HA 0.905 5.093 4.170 0.031 0.000 0.313 158 I C -0.948 174.990 176.117 -0.298 0.000 1.122 158 I CA -1.114 59.882 61.300 -0.507 0.000 0.987 158 I CB 2.219 39.436 38.000 -1.306 0.000 1.236 158 I HN 0.662 nan 8.210 nan 0.000 0.453 159 S N 2.031 117.607 115.700 -0.205 0.000 2.566 159 S HA 0.411 4.899 4.470 0.031 0.000 0.273 159 S C -0.412 174.212 174.600 0.040 0.000 1.157 159 S CA -0.479 57.684 58.200 -0.061 0.000 0.938 159 S CB 0.794 63.915 63.200 -0.131 0.000 1.087 159 S HN 0.935 nan 8.310 nan 0.000 0.474 160 N N 1.270 119.983 118.700 0.022 0.000 2.776 160 N HA -0.148 4.611 4.740 0.031 0.000 0.250 160 N C -1.175 174.408 175.510 0.121 0.000 1.112 160 N CA 0.853 53.899 53.050 -0.006 0.000 0.733 160 N CB -1.461 36.694 38.487 -0.554 0.000 1.097 160 N HN 0.453 nan 8.380 nan 0.000 0.558 161 F N 1.916 121.811 119.950 -0.091 0.000 2.404 161 F HA 0.265 4.809 4.527 0.028 0.000 0.345 161 F C 1.394 177.158 175.800 -0.061 0.000 1.110 161 F CA -1.253 56.688 58.000 -0.098 0.000 1.130 161 F CB 0.685 39.629 39.000 -0.093 0.000 1.129 161 F HN 0.076 nan 8.300 nan 0.000 0.500 162 N N 1.960 120.649 118.700 -0.019 0.000 2.347 162 N HA -0.010 4.748 4.740 0.031 0.000 0.253 162 N C 1.270 176.700 175.510 -0.133 0.000 1.274 162 N CA -0.074 52.949 53.050 -0.045 0.000 0.941 162 N CB -0.021 38.401 38.487 -0.109 0.000 1.200 162 N HN 0.675 nan 8.380 nan 0.000 0.514 163 H N -0.130 118.707 119.070 -0.389 0.000 2.421 163 H HA -0.046 4.530 4.556 0.034 0.000 0.298 163 H C 1.283 176.292 175.328 -0.531 0.000 1.087 163 H CA 1.295 56.939 56.048 -0.673 0.000 1.330 163 H CB -0.281 28.730 29.762 -1.251 0.000 1.388 163 H HN 0.520 nan 8.280 nan 0.000 0.526 164 L N 0.451 121.048 121.223 -1.043 0.000 2.141 164 L HA -0.150 4.208 4.340 0.031 0.000 0.209 164 L C 2.875 179.548 176.870 -0.328 0.000 1.094 164 L CA 1.218 55.641 54.840 -0.694 0.000 0.763 164 L CB -0.327 41.379 42.059 -0.589 0.000 0.908 164 L HN 0.290 nan 8.230 nan 0.000 0.437 165 Q N -0.729 118.919 119.800 -0.253 0.000 2.123 165 Q HA -0.125 4.233 4.340 0.031 0.000 0.199 165 Q C 2.366 178.406 176.000 0.066 0.000 0.966 165 Q CA 1.103 56.833 55.803 -0.122 0.000 0.845 165 Q CB -0.047 28.529 28.738 -0.270 0.000 0.907 165 Q HN 0.322 nan 8.270 nan 0.000 0.439 166 V N 1.102 121.072 119.914 0.093 0.000 2.287 166 V HA -0.285 3.854 4.120 0.031 0.000 0.248 166 V C 2.156 178.282 176.094 0.053 0.000 1.053 166 V CA 2.147 64.510 62.300 0.104 0.000 1.027 166 V CB -0.537 31.424 31.823 0.230 0.000 0.646 166 V HN 0.344 nan 8.190 nan 0.000 0.447 167 E N -0.028 120.201 120.200 0.049 0.000 2.085 167 E HA -0.286 4.082 4.350 0.031 0.000 0.194 167 E C 2.153 178.742 176.600 -0.018 0.000 0.994 167 E CA 1.949 58.380 56.400 0.053 0.000 0.801 167 E CB -0.386 29.319 29.700 0.008 0.000 0.743 167 E HN 0.533 nan 8.360 nan 0.000 0.453 168 M N -0.371 119.198 119.600 -0.051 0.000 2.144 168 M HA -0.181 4.318 4.480 0.031 0.000 0.260 168 M C 1.793 178.055 176.300 -0.063 0.000 1.067 168 M CA 1.613 56.883 55.300 -0.050 0.000 1.095 168 M CB -0.084 32.485 32.600 -0.052 0.000 1.365 168 M HN 0.210 nan 8.290 nan 0.000 0.406 169 I N -0.264 120.240 120.570 -0.110 0.000 2.286 169 I HA -0.281 3.908 4.170 0.031 0.000 0.245 169 I C 2.045 178.035 176.117 -0.212 0.000 1.104 169 I CA 0.971 62.118 61.300 -0.255 0.000 1.397 169 I CB -0.369 37.305 38.000 -0.544 0.000 1.072 169 I HN 0.310 nan 8.210 nan 0.000 0.417 170 L N 0.631 121.771 121.223 -0.139 0.000 2.191 170 L HA -0.176 4.183 4.340 0.031 0.000 0.212 170 L C 1.263 178.105 176.870 -0.045 0.000 1.103 170 L CA 1.039 55.829 54.840 -0.084 0.000 0.769 170 L CB -0.574 41.463 42.059 -0.037 0.000 0.908 170 L HN 0.346 nan 8.230 nan 0.000 0.438 171 N N -0.027 118.652 118.700 -0.035 0.000 2.235 171 N HA 0.021 4.779 4.740 0.031 0.000 0.209 171 N C 0.281 175.783 175.510 -0.014 0.000 1.122 171 N CA 0.165 53.205 53.050 -0.017 0.000 0.845 171 N CB 0.230 38.712 38.487 -0.009 0.000 1.004 171 N HN 0.257 nan 8.380 nan 0.000 0.499 172 K N 2.269 122.657 120.400 -0.020 0.000 2.368 172 K HA 0.147 4.485 4.320 0.031 0.000 0.282 172 K C -2.462 174.149 176.600 0.017 0.000 1.035 172 K CA -1.265 55.026 56.287 0.005 0.000 0.973 172 K CB 0.574 33.088 32.500 0.022 0.000 0.957 172 K HN -0.140 nan 8.250 nan 0.000 0.474 173 P HA 0.056 nan 4.420 nan 0.000 0.266 173 P C 0.034 177.348 177.300 0.024 0.000 1.215 173 P CA 0.470 63.580 63.100 0.017 0.000 0.763 173 P CB 0.707 32.417 31.700 0.016 0.000 0.806 174 G N 2.323 111.131 108.800 0.014 0.000 2.136 174 G HA2 -0.266 3.713 3.960 0.031 0.000 0.242 174 G HA3 -0.266 3.713 3.960 0.031 0.000 0.242 174 G C -0.062 174.848 174.900 0.018 0.000 0.989 174 G CA -0.412 44.694 45.100 0.009 0.000 0.682 174 G HN 0.598 nan 8.290 nan 0.000 0.522 175 L N 0.330 121.574 121.223 0.034 0.000 2.601 175 L HA 0.396 4.755 4.340 0.031 0.000 0.277 175 L C 1.454 178.325 176.870 0.002 0.000 1.219 175 L CA 1.810 56.691 54.840 0.069 0.000 0.915 175 L CB 0.574 42.664 42.059 0.051 0.000 1.160 175 L HN 0.308 nan 8.230 nan 0.000 0.494 176 K N 3.549 123.929 120.400 -0.034 0.000 2.240 176 K HA 0.118 4.457 4.320 0.031 0.000 0.202 176 K C -0.596 175.730 176.600 -0.457 0.000 1.053 176 K CA 0.184 56.277 56.287 -0.323 0.000 0.973 176 K CB 0.301 32.506 32.500 -0.492 0.000 0.924 176 K HN 0.550 nan 8.250 nan 0.000 0.477 177 Y N 1.813 122.218 120.300 0.175 0.000 2.331 177 Y HA 0.349 4.916 4.550 0.028 0.000 0.334 177 Y C -0.559 175.552 175.900 0.351 0.000 0.960 177 Y CA -1.064 57.150 58.100 0.190 0.000 1.130 177 Y CB 1.543 40.064 38.460 0.102 0.000 1.164 177 Y HN -0.211 nan 8.280 nan 0.000 0.458 178 K N 4.511 125.117 120.400 0.343 0.000 2.295 178 K HA 0.225 4.563 4.320 0.031 0.000 0.270 178 K C -2.478 174.297 176.600 0.292 0.000 1.011 178 K CA -1.599 54.818 56.287 0.216 0.000 0.953 178 K CB 0.223 32.778 32.500 0.092 0.000 0.956 178 K HN 0.310 nan 8.250 nan 0.000 0.477 179 P HA -0.055 nan 4.420 nan 0.000 0.264 179 P C -0.513 176.837 177.300 0.084 0.000 1.193 179 P CA 0.257 63.419 63.100 0.104 0.000 0.763 179 P CB 0.968 32.509 31.700 -0.264 0.000 0.810 180 A N 3.387 126.280 122.820 0.122 0.000 2.021 180 A HA 0.173 4.511 4.320 0.031 0.000 0.216 180 A C 0.654 178.262 177.584 0.039 0.000 1.163 180 A CA 1.188 53.271 52.037 0.077 0.000 0.676 180 A CB 0.074 19.131 19.000 0.095 0.000 0.818 180 A HN 0.426 nan 8.150 nan 0.000 0.453 181 V N -0.087 119.845 119.914 0.029 0.000 2.932 181 V HA 0.293 4.431 4.120 0.031 0.000 0.307 181 V C -1.051 175.026 176.094 -0.029 0.000 1.147 181 V CA -0.922 61.384 62.300 0.011 0.000 0.951 181 V CB 1.990 33.837 31.823 0.041 0.000 1.031 181 V HN 0.495 nan 8.190 nan 0.000 0.426 182 N N 2.719 121.404 118.700 -0.025 0.000 2.442 182 N HA 0.384 5.143 4.740 0.031 0.000 0.274 182 N C -0.887 174.626 175.510 0.004 0.000 1.002 182 N CA -0.458 52.568 53.050 -0.040 0.000 0.910 182 N CB 1.641 40.119 38.487 -0.015 0.000 1.244 182 N HN 0.804 nan 8.380 nan 0.000 0.492 183 Q N 5.581 125.392 119.800 0.017 0.000 2.331 183 Q HA 0.416 4.775 4.340 0.031 0.000 0.257 183 Q C -0.839 175.230 176.000 0.115 0.000 0.957 183 Q CA -0.536 55.320 55.803 0.088 0.000 0.923 183 Q CB 0.682 29.494 28.738 0.122 0.000 1.212 183 Q HN 0.672 nan 8.270 nan 0.000 0.443 184 I N -0.353 120.213 120.570 -0.007 0.000 2.969 184 I HA 0.545 4.734 4.170 0.031 0.000 0.307 184 I C -0.681 174.949 176.117 -0.812 0.000 1.149 184 I CA -1.260 59.882 61.300 -0.264 0.000 1.008 184 I CB 2.054 39.980 38.000 -0.124 0.000 1.232 184 I HN 0.519 nan 8.210 nan 0.000 0.435 185 E N 2.431 121.895 120.200 -1.227 0.000 2.376 185 E HA 0.306 4.675 4.350 0.031 0.000 0.266 185 E C -1.534 174.770 176.600 -0.493 0.000 1.009 185 E CA -0.196 55.564 56.400 -1.066 0.000 0.902 185 E CB 1.017 30.345 29.700 -0.620 0.000 0.972 185 E HN 0.736 nan 8.360 nan 0.000 0.439 186 C N 7.135 126.241 119.300 -0.324 0.000 2.832 186 C HA 0.490 4.968 4.460 0.031 0.000 0.383 186 C C -1.466 173.469 174.990 -0.092 0.000 1.046 186 C CA -0.327 58.532 59.018 -0.264 0.000 1.242 186 C CB 0.351 27.985 27.740 -0.177 0.000 1.693 186 C HN 0.984 nan 8.230 nan 0.000 0.497 187 H N 2.476 121.611 119.070 0.108 0.000 2.902 187 H HA 0.367 4.941 4.556 0.031 0.000 0.297 187 H C -2.870 172.620 175.328 0.271 0.000 1.406 187 H CA -1.123 55.038 56.048 0.189 0.000 1.134 187 H CB 0.602 30.443 29.762 0.132 0.000 1.833 187 H HN 0.098 nan 8.280 nan 0.000 0.527 188 P HA -0.087 nan 4.420 nan 0.000 0.225 188 P C 0.533 178.124 177.300 0.485 0.000 1.148 188 P CA 1.262 64.554 63.100 0.320 0.000 0.779 188 P CB -0.091 31.648 31.700 0.065 0.000 0.780 189 Y N -1.887 118.770 120.300 0.595 0.000 2.482 189 Y HA 0.332 4.900 4.550 0.030 0.000 0.270 189 Y C 1.007 177.144 175.900 0.395 0.000 1.152 189 Y CA -0.554 57.855 58.100 0.516 0.000 1.292 189 Y CB -0.201 38.621 38.460 0.604 0.000 1.070 189 Y HN -0.128 nan 8.280 nan 0.000 0.528 190 L N 0.460 121.839 121.223 0.261 0.000 2.489 190 L HA 0.284 4.642 4.340 0.031 0.000 0.257 190 L C 0.906 177.712 176.870 -0.106 0.000 1.215 190 L CA 0.061 54.879 54.840 -0.037 0.000 0.915 190 L CB 0.416 42.303 42.059 -0.286 0.000 1.146 190 L HN 0.065 nan 8.230 nan 0.000 0.494 191 T N -1.880 112.696 114.554 0.036 0.000 3.043 191 T HA 0.009 4.378 4.350 0.031 0.000 0.263 191 T C 0.692 175.377 174.700 -0.026 0.000 1.094 191 T CA 0.524 62.654 62.100 0.049 0.000 1.127 191 T CB -0.122 68.825 68.868 0.131 0.000 0.905 191 T HN 0.554 nan 8.240 nan 0.000 0.490 192 Q N 0.451 120.231 119.800 -0.033 0.000 2.481 192 Q HA -0.218 4.140 4.340 0.031 0.000 0.272 192 Q C 0.742 176.714 176.000 -0.046 0.000 1.157 192 Q CA 0.997 56.777 55.803 -0.039 0.000 0.935 192 Q CB -1.828 26.873 28.738 -0.062 0.000 1.338 192 Q HN 0.772 nan 8.270 nan 0.000 0.494 193 E N 0.642 120.807 120.200 -0.058 0.000 2.085 193 E HA -0.181 4.187 4.350 0.031 0.000 0.194 193 E C 1.593 178.120 176.600 -0.122 0.000 0.994 193 E CA 1.237 57.591 56.400 -0.078 0.000 0.801 193 E CB 0.013 29.672 29.700 -0.069 0.000 0.743 193 E HN 0.458 nan 8.360 nan 0.000 0.453 194 K N 0.503 120.771 120.400 -0.220 0.000 2.025 194 K HA -0.136 4.202 4.320 0.031 0.000 0.207 194 K C 2.257 178.730 176.600 -0.211 0.000 1.049 194 K CA 0.814 56.818 56.287 -0.472 0.000 0.933 194 K CB -0.213 31.644 32.500 -1.071 0.000 0.714 194 K HN 0.013 nan 8.250 nan 0.000 0.438 195 L N 1.594 122.852 121.223 0.059 0.000 2.093 195 L HA -0.085 4.273 4.340 0.031 0.000 0.208 195 L C 1.916 178.911 176.870 0.210 0.000 1.085 195 L CA 1.408 56.437 54.840 0.316 0.000 0.755 195 L CB -0.204 42.030 42.059 0.291 0.000 0.904 195 L HN 0.141 nan 8.230 nan 0.000 0.435 196 I N -0.882 119.735 120.570 0.078 0.000 2.202 196 I HA -0.291 3.897 4.170 0.031 0.000 0.242 196 I C 2.510 178.647 176.117 0.033 0.000 1.091 196 I CA 1.302 62.622 61.300 0.033 0.000 1.368 196 I CB -0.266 37.715 38.000 -0.032 0.000 1.058 196 I HN 0.369 nan 8.210 nan 0.000 0.410 197 Q N 0.620 120.431 119.800 0.018 0.000 2.084 197 Q HA -0.284 4.074 4.340 0.031 0.000 0.202 197 Q C 2.121 178.152 176.000 0.051 0.000 0.978 197 Q CA 1.976 57.783 55.803 0.006 0.000 0.844 197 Q CB -0.680 28.041 28.738 -0.030 0.000 0.898 197 Q HN 0.571 nan 8.270 nan 0.000 0.426 198 Y N -0.398 119.921 120.300 0.031 0.000 2.097 198 Y HA -0.292 4.276 4.550 0.030 0.000 0.282 198 Y C 2.244 178.183 175.900 0.064 0.000 1.152 198 Y CA 1.988 60.142 58.100 0.091 0.000 1.136 198 Y CB -0.688 37.912 38.460 0.233 0.000 0.975 198 Y HN 0.279 nan 8.280 nan 0.000 0.498 199 C N 0.591 119.947 119.300 0.093 0.000 2.432 199 C HA -0.205 4.274 4.460 0.031 0.000 0.277 199 C C 2.633 177.567 174.990 -0.093 0.000 1.249 199 C CA 1.500 60.512 59.018 -0.010 0.000 1.725 199 C CB -1.194 26.598 27.740 0.086 0.000 2.028 199 C HN 0.640 nan 8.230 nan 0.000 0.477 200 Q N 0.929 120.695 119.800 -0.057 0.000 2.124 200 Q HA -0.170 4.188 4.340 0.031 0.000 0.202 200 Q C 2.353 178.299 176.000 -0.090 0.000 0.977 200 Q CA 1.956 57.720 55.803 -0.065 0.000 0.850 200 Q CB -0.297 28.412 28.738 -0.050 0.000 0.901 200 Q HN 0.855 nan 8.270 nan 0.000 0.429 201 S N 0.187 115.816 115.700 -0.119 0.000 2.447 201 S HA -0.045 4.443 4.470 0.031 0.000 0.233 201 S C 1.517 176.020 174.600 -0.162 0.000 1.006 201 S CA 0.659 58.783 58.200 -0.127 0.000 0.957 201 S CB 0.126 63.254 63.200 -0.121 0.000 0.773 201 S HN 0.092 nan 8.310 nan 0.000 0.507 202 K N 0.821 121.086 120.400 -0.225 0.000 2.374 202 K HA 0.300 4.638 4.320 0.031 0.000 0.196 202 K C 1.261 177.790 176.600 -0.118 0.000 1.023 202 K CA 0.505 56.670 56.287 -0.203 0.000 1.103 202 K CB -0.276 32.040 32.500 -0.307 0.000 0.848 202 K HN 0.570 nan 8.250 nan 0.000 0.528 203 G N 1.966 110.710 108.800 -0.094 0.000 2.160 203 G HA2 -0.259 3.719 3.960 0.031 0.000 0.251 203 G HA3 -0.259 3.719 3.960 0.031 0.000 0.251 203 G C 0.044 174.917 174.900 -0.045 0.000 1.008 203 G CA -0.004 45.061 45.100 -0.058 0.000 0.724 203 G HN 0.306 nan 8.290 nan 0.000 0.514 204 I N 0.731 121.267 120.570 -0.056 0.000 2.331 204 I HA 0.357 4.546 4.170 0.031 0.000 0.292 204 I C 0.854 176.954 176.117 -0.028 0.000 0.998 204 I CA -1.074 60.204 61.300 -0.037 0.000 1.267 204 I CB 1.663 39.637 38.000 -0.044 0.000 1.386 204 I HN -0.122 nan 8.210 nan 0.000 0.476 205 V N 7.426 127.328 119.914 -0.019 0.000 2.614 205 V HA 0.144 4.282 4.120 0.031 0.000 0.291 205 V C 0.274 176.360 176.094 -0.012 0.000 1.049 205 V CA -0.406 61.881 62.300 -0.021 0.000 1.038 205 V CB 1.508 33.316 31.823 -0.025 0.000 0.980 205 V HN 0.380 nan 8.190 nan 0.000 0.481 206 V N 4.164 124.068 119.914 -0.016 0.000 2.427 206 V HA 0.386 4.525 4.120 0.031 0.000 0.286 206 V C 0.311 176.404 176.094 -0.002 0.000 1.034 206 V CA -0.331 61.964 62.300 -0.009 0.000 0.893 206 V CB 1.867 33.679 31.823 -0.019 0.000 0.982 206 V HN 0.964 nan 8.190 nan 0.000 0.452 207 T N 4.312 118.882 114.554 0.026 0.000 2.771 207 T HA 0.610 4.978 4.350 0.031 0.000 0.281 207 T C 0.112 174.844 174.700 0.053 0.000 0.982 207 T CA -0.236 61.902 62.100 0.063 0.000 0.978 207 T CB 1.424 70.369 68.868 0.127 0.000 0.930 207 T HN 0.881 nan 8.240 nan 0.000 0.447 208 A N 3.885 126.728 122.820 0.038 0.000 2.269 208 A HA 0.620 4.958 4.320 0.031 0.000 0.302 208 A C -0.380 177.279 177.584 0.126 0.000 1.266 208 A CA -0.644 51.400 52.037 0.011 0.000 0.894 208 A CB -0.255 18.732 19.000 -0.022 0.000 1.147 208 A HN 0.821 nan 8.150 nan 0.000 0.537 209 Y N 0.971 121.326 120.300 0.092 0.000 2.519 209 Y HA 0.576 5.144 4.550 0.030 0.000 0.324 209 Y C 0.550 176.563 175.900 0.188 0.000 1.214 209 Y CA -1.418 56.765 58.100 0.138 0.000 1.260 209 Y CB 0.427 38.972 38.460 0.142 0.000 1.311 209 Y HN 0.770 nan 8.280 nan 0.000 0.505 210 S N 1.460 117.506 115.700 0.576 0.000 3.559 210 S HA -0.130 4.359 4.470 0.031 0.000 0.369 210 S C -1.790 173.004 174.600 0.322 0.000 0.987 210 S CA 0.646 59.109 58.200 0.437 0.000 1.187 210 S CB -1.330 62.194 63.200 0.540 0.000 0.914 210 S HN 0.849 nan 8.310 nan 0.000 0.480 211 P HA -0.009 nan 4.420 nan 0.000 0.223 211 P C 0.913 178.310 177.300 0.163 0.000 1.151 211 P CA 0.779 64.007 63.100 0.213 0.000 0.787 211 P CB -0.001 31.793 31.700 0.158 0.000 0.788 212 L N -1.772 119.520 121.223 0.114 0.000 2.628 212 L HA 0.374 4.732 4.340 0.031 0.000 0.229 212 L C 1.392 178.264 176.870 0.004 0.000 1.137 212 L CA 0.469 55.339 54.840 0.049 0.000 0.909 212 L CB -0.773 41.313 42.059 0.044 0.000 1.137 212 L HN 0.056 nan 8.230 nan 0.000 0.470 213 G N -0.051 108.743 108.800 -0.011 0.000 2.136 213 G HA2 -0.334 3.644 3.960 0.031 0.000 0.242 213 G HA3 -0.334 3.644 3.960 0.031 0.000 0.242 213 G C 0.518 175.451 174.900 0.054 0.000 0.989 213 G CA 0.350 45.411 45.100 -0.065 0.000 0.682 213 G HN 0.316 nan 8.290 nan 0.000 0.522 214 S N -0.406 115.332 115.700 0.063 0.000 3.524 214 S HA -0.151 4.337 4.470 0.031 0.000 0.377 214 S C 0.113 174.674 174.600 -0.066 0.000 0.949 214 S CA 1.137 59.343 58.200 0.009 0.000 1.264 214 S CB -0.326 62.925 63.200 0.085 0.000 0.918 214 S HN 0.664 nan 8.310 nan 0.000 0.517 215 P HA -0.074 nan 4.420 nan 0.000 0.222 215 P C 0.872 178.094 177.300 -0.130 0.000 1.147 215 P CA 1.409 64.479 63.100 -0.051 0.000 0.790 215 P CB -0.156 31.524 31.700 -0.033 0.000 0.780 216 D N -0.133 120.145 120.400 -0.205 0.000 2.328 216 D HA -0.059 4.600 4.640 0.031 0.000 0.226 216 D C 0.702 176.735 176.300 -0.445 0.000 1.066 216 D CA -0.228 53.604 54.000 -0.281 0.000 0.861 216 D CB -0.691 39.944 40.800 -0.274 0.000 0.912 216 D HN 0.254 nan 8.370 nan 0.000 0.521 217 R N 0.700 120.881 120.500 -0.532 0.000 2.640 217 R HA 0.097 4.456 4.340 0.031 0.000 0.270 217 R C -1.769 174.079 176.300 -0.753 0.000 1.024 217 R CA -0.784 54.802 56.100 -0.857 0.000 1.085 217 R CB -0.277 29.431 30.300 -0.987 0.000 0.963 217 R HN -0.157 nan 8.270 nan 0.000 0.426 218 P HA -0.109 nan 4.420 nan 0.000 0.222 218 P C 0.240 177.494 177.300 -0.077 0.000 1.147 218 P CA 1.099 64.040 63.100 -0.263 0.000 0.790 218 P CB -0.081 31.601 31.700 -0.029 0.000 0.780 219 W N -1.461 119.875 121.300 0.061 0.000 3.316 219 W HA 0.649 5.328 4.660 0.032 0.000 0.327 219 W C 0.127 176.696 176.519 0.083 0.000 1.232 219 W CA -0.742 56.644 57.345 0.069 0.000 1.805 219 W CB -1.233 28.275 29.460 0.081 0.000 1.090 219 W HN -0.179 nan 8.180 nan 0.000 0.654 220 A N 2.237 125.026 122.820 -0.051 0.000 2.540 220 A HA 0.283 4.621 4.320 0.031 0.000 0.239 220 A C 0.204 177.852 177.584 0.105 0.000 1.061 220 A CA 0.182 52.247 52.037 0.045 0.000 0.758 220 A CB 0.156 19.131 19.000 -0.041 0.000 0.991 220 A HN 0.398 nan 8.150 nan 0.000 0.502 221 K N 2.455 122.942 120.400 0.146 0.000 2.203 221 K HA 0.428 4.767 4.320 0.031 0.000 0.251 221 K C -2.041 174.606 176.600 0.079 0.000 0.944 221 K CA -1.863 54.491 56.287 0.111 0.000 0.829 221 K CB 1.738 34.317 32.500 0.132 0.000 1.125 221 K HN 0.306 nan 8.250 nan 0.000 0.430 222 P HA -0.200 nan 4.420 nan 0.000 0.222 222 P C 0.573 177.886 177.300 0.021 0.000 1.147 222 P CA 1.052 64.169 63.100 0.028 0.000 0.790 222 P CB 0.280 31.991 31.700 0.019 0.000 0.780 223 E N -0.974 119.243 120.200 0.028 0.000 2.442 223 E HA -0.026 4.343 4.350 0.031 0.000 0.195 223 E C 0.009 176.605 176.600 -0.008 0.000 1.030 223 E CA 0.321 56.726 56.400 0.007 0.000 0.869 223 E CB -0.738 28.968 29.700 0.010 0.000 0.857 223 E HN 0.177 nan 8.360 nan 0.000 0.505 224 D N 3.516 123.935 120.400 0.032 0.000 2.419 224 D HA 0.110 4.768 4.640 0.031 0.000 0.236 224 D C -2.043 174.183 176.300 -0.122 0.000 1.165 224 D CA -1.003 53.011 54.000 0.022 0.000 0.882 224 D CB 0.246 41.167 40.800 0.202 0.000 1.201 224 D HN 0.061 nan 8.370 nan 0.000 0.443 225 P HA 0.081 nan 4.420 nan 0.000 0.269 225 P C -0.764 176.428 177.300 -0.179 0.000 1.209 225 P CA -0.155 62.695 63.100 -0.416 0.000 0.776 225 P CB 0.593 31.753 31.700 -0.900 0.000 0.876 226 S N 2.120 117.800 115.700 -0.033 0.000 2.707 226 S HA 0.284 4.773 4.470 0.031 0.000 0.312 226 S C 0.962 175.574 174.600 0.020 0.000 1.116 226 S CA -0.678 57.531 58.200 0.016 0.000 1.078 226 S CB -0.129 63.069 63.200 -0.003 0.000 0.997 226 S HN 0.304 nan 8.310 nan 0.000 0.477 227 L N 4.520 125.709 121.223 -0.056 0.000 2.046 227 L HA -0.082 4.277 4.340 0.031 0.000 0.208 227 L C 2.077 178.890 176.870 -0.095 0.000 1.077 227 L CA 1.378 56.098 54.840 -0.201 0.000 0.747 227 L CB -0.349 41.525 42.059 -0.308 0.000 0.896 227 L HN 0.674 nan 8.230 nan 0.000 0.432 228 L N -0.729 120.463 121.223 -0.052 0.000 2.265 228 L HA -0.188 4.170 4.340 0.031 0.000 0.215 228 L C 1.744 178.597 176.870 -0.027 0.000 1.117 228 L CA 1.114 55.935 54.840 -0.032 0.000 0.782 228 L CB -0.246 41.802 42.059 -0.019 0.000 0.914 228 L HN 0.293 nan 8.230 nan 0.000 0.441 229 E N -1.344 118.840 120.200 -0.027 0.000 2.501 229 E HA -0.007 4.362 4.350 0.031 0.000 0.201 229 E C 0.030 176.612 176.600 -0.030 0.000 1.016 229 E CA -0.287 56.098 56.400 -0.025 0.000 0.920 229 E CB 0.386 30.072 29.700 -0.023 0.000 1.023 229 E HN 0.180 nan 8.360 nan 0.000 0.474 230 D N 1.971 122.352 120.400 -0.032 0.000 2.382 230 D HA -0.023 4.635 4.640 0.031 0.000 0.259 230 D C -1.420 174.844 176.300 -0.060 0.000 1.224 230 D CA -1.742 52.232 54.000 -0.043 0.000 0.894 230 D CB 1.254 42.033 40.800 -0.034 0.000 1.127 230 D HN -0.011 nan 8.370 nan 0.000 0.487 231 P HA -0.096 nan 4.420 nan 0.000 0.223 231 P C 1.066 178.337 177.300 -0.047 0.000 1.151 231 P CA 0.777 63.847 63.100 -0.050 0.000 0.787 231 P CB 0.403 32.075 31.700 -0.048 0.000 0.788 232 R N -0.344 120.102 120.500 -0.089 0.000 2.092 232 R HA 0.036 4.394 4.340 0.031 0.000 0.231 232 R C 2.529 178.845 176.300 0.027 0.000 1.119 232 R CA 1.063 57.129 56.100 -0.056 0.000 0.970 232 R CB -0.723 29.449 30.300 -0.213 0.000 0.864 232 R HN 0.242 nan 8.270 nan 0.000 0.440 233 I N 0.914 121.481 120.570 -0.006 0.000 2.353 233 I HA -0.206 3.982 4.170 0.031 0.000 0.248 233 I C 1.996 178.128 176.117 0.025 0.000 1.119 233 I CA 1.171 62.495 61.300 0.039 0.000 1.417 233 I CB -0.215 37.786 38.000 0.000 0.000 1.078 233 I HN 0.086 nan 8.210 nan 0.000 0.421 234 K N 1.224 121.625 120.400 0.001 0.000 2.074 234 K HA -0.190 4.148 4.320 0.031 0.000 0.209 234 K C 2.282 178.888 176.600 0.011 0.000 1.048 234 K CA 1.692 57.979 56.287 -0.000 0.000 0.926 234 K CB -0.292 32.201 32.500 -0.012 0.000 0.713 234 K HN 0.331 nan 8.250 nan 0.000 0.444 235 A N 1.249 124.079 122.820 0.017 0.000 1.930 235 A HA -0.124 4.215 4.320 0.031 0.000 0.217 235 A C 2.105 179.712 177.584 0.040 0.000 1.175 235 A CA 1.199 53.248 52.037 0.021 0.000 0.627 235 A CB -0.494 18.519 19.000 0.022 0.000 0.815 235 A HN 0.172 nan 8.150 nan 0.000 0.443 236 I N -0.238 120.375 120.570 0.072 0.000 2.226 236 I HA -0.267 3.921 4.170 0.031 0.000 0.245 236 I C 2.987 179.202 176.117 0.164 0.000 1.100 236 I CA 0.993 62.367 61.300 0.125 0.000 1.374 236 I CB -0.350 37.733 38.000 0.138 0.000 1.057 236 I HN 0.351 nan 8.210 nan 0.000 0.413 237 A N 0.865 123.743 122.820 0.096 0.000 1.883 237 A HA -0.237 4.101 4.320 0.031 0.000 0.217 237 A C 2.557 180.159 177.584 0.030 0.000 1.186 237 A CA 2.126 54.197 52.037 0.056 0.000 0.624 237 A CB -0.997 18.009 19.000 0.009 0.000 0.822 237 A HN 0.440 nan 8.150 nan 0.000 0.444 238 A N -0.510 122.317 122.820 0.012 0.000 1.908 238 A HA -0.207 4.132 4.320 0.031 0.000 0.218 238 A C 2.150 179.717 177.584 -0.028 0.000 1.181 238 A CA 2.026 54.056 52.037 -0.012 0.000 0.627 238 A CB -0.509 18.483 19.000 -0.013 0.000 0.818 238 A HN 0.528 nan 8.150 nan 0.000 0.445 239 K N -1.231 119.146 120.400 -0.039 0.000 2.152 239 K HA -0.198 4.140 4.320 0.031 0.000 0.206 239 K C 1.239 177.706 176.600 -0.221 0.000 1.048 239 K CA 1.541 57.748 56.287 -0.133 0.000 0.933 239 K CB -0.217 32.176 32.500 -0.177 0.000 0.721 239 K HN 0.691 nan 8.250 nan 0.000 0.447 240 H N -0.714 118.335 119.070 -0.034 0.000 2.551 240 H HA 0.030 4.605 4.556 0.031 0.000 0.271 240 H C 0.232 175.471 175.328 -0.148 0.000 0.984 240 H CA 0.090 56.098 56.048 -0.067 0.000 1.164 240 H CB 0.349 30.067 29.762 -0.073 0.000 1.437 240 H HN 0.241 nan 8.280 nan 0.000 0.550 241 N N 1.547 120.225 118.700 -0.036 0.000 2.740 241 N HA -0.170 4.588 4.740 0.031 0.000 0.248 241 N C -0.857 174.573 175.510 -0.134 0.000 1.062 241 N CA 0.557 53.566 53.050 -0.068 0.000 0.704 241 N CB -0.527 37.931 38.487 -0.050 0.000 0.968 241 N HN 0.250 nan 8.380 nan 0.000 0.547 242 K N -0.725 119.568 120.400 -0.179 0.000 2.395 242 K HA 0.509 4.847 4.320 0.031 0.000 0.245 242 K C 0.434 176.949 176.600 -0.141 0.000 1.017 242 K CA -0.320 55.810 56.287 -0.262 0.000 0.852 242 K CB 0.958 33.090 32.500 -0.612 0.000 1.311 242 K HN 0.266 nan 8.250 nan 0.000 0.452 243 T N -2.121 112.367 114.554 -0.109 0.000 2.849 243 T HA 0.115 4.483 4.350 0.031 0.000 0.284 243 T C 1.241 175.921 174.700 -0.034 0.000 1.004 243 T CA -0.163 61.906 62.100 -0.052 0.000 1.021 243 T CB 0.564 69.415 68.868 -0.028 0.000 1.013 243 T HN 0.456 nan 8.240 nan 0.000 0.527 244 T N 1.351 115.896 114.554 -0.014 0.000 2.720 244 T HA -0.071 4.298 4.350 0.031 0.000 0.268 244 T C 2.383 177.092 174.700 0.014 0.000 1.037 244 T CA 1.422 63.521 62.100 -0.000 0.000 1.144 244 T CB -0.841 68.022 68.868 -0.007 0.000 0.864 244 T HN 0.808 nan 8.240 nan 0.000 0.444 245 A N 1.355 124.184 122.820 0.015 0.000 1.902 245 A HA -0.170 4.169 4.320 0.031 0.000 0.217 245 A C 2.304 179.919 177.584 0.052 0.000 1.181 245 A CA 1.555 53.612 52.037 0.034 0.000 0.623 245 A CB -0.664 18.355 19.000 0.033 0.000 0.818 245 A HN 0.538 nan 8.150 nan 0.000 0.443 246 Q N -0.599 119.225 119.800 0.040 0.000 2.124 246 Q HA -0.110 4.249 4.340 0.031 0.000 0.202 246 Q C 2.118 178.229 176.000 0.185 0.000 0.977 246 Q CA 1.604 57.452 55.803 0.076 0.000 0.850 246 Q CB -0.321 28.409 28.738 -0.014 0.000 0.901 246 Q HN 0.493 nan 8.270 nan 0.000 0.429 247 V N 0.940 120.941 119.914 0.145 0.000 2.343 247 V HA -0.253 3.886 4.120 0.031 0.000 0.247 247 V C 2.105 178.288 176.094 0.148 0.000 1.051 247 V CA 1.522 63.938 62.300 0.192 0.000 1.036 247 V CB -0.427 31.462 31.823 0.111 0.000 0.654 247 V HN 0.361 nan 8.190 nan 0.000 0.451 248 L N -0.867 120.421 121.223 0.109 0.000 2.191 248 L HA -0.140 4.218 4.340 0.031 0.000 0.212 248 L C 2.212 179.176 176.870 0.156 0.000 1.103 248 L CA 1.436 56.355 54.840 0.132 0.000 0.769 248 L CB -0.378 41.731 42.059 0.084 0.000 0.908 248 L HN 0.296 nan 8.230 nan 0.000 0.438 249 I N -0.951 119.680 120.570 0.101 0.000 2.480 249 I HA -0.170 4.018 4.170 0.031 0.000 0.251 249 I C 2.675 178.781 176.117 -0.018 0.000 1.124 249 I CA 0.475 61.801 61.300 0.043 0.000 1.444 249 I CB -0.078 37.932 38.000 0.017 0.000 1.098 249 I HN 0.124 nan 8.210 nan 0.000 0.428 250 R N 1.044 121.540 120.500 -0.007 0.000 2.092 250 R HA -0.187 4.171 4.340 0.031 0.000 0.231 250 R C 2.161 178.419 176.300 -0.071 0.000 1.119 250 R CA 1.389 57.398 56.100 -0.152 0.000 0.970 250 R CB -0.771 29.339 30.300 -0.317 0.000 0.864 250 R HN 0.222 nan 8.270 nan 0.000 0.440 251 F N 2.450 122.336 119.950 -0.107 0.000 2.043 251 F HA -0.129 4.417 4.527 0.031 0.000 0.297 251 F C -1.000 174.752 175.800 -0.080 0.000 1.118 251 F CA 1.509 59.461 58.000 -0.080 0.000 1.202 251 F CB -1.217 37.767 39.000 -0.027 0.000 0.965 251 F HN 0.099 nan 8.300 nan 0.000 0.482 252 P HA -0.172 nan 4.420 nan 0.000 0.220 252 P C 2.020 179.179 177.300 -0.235 0.000 1.148 252 P CA 1.870 64.758 63.100 -0.354 0.000 0.803 252 P CB -0.375 31.211 31.700 -0.190 0.000 0.782 253 M N -0.546 118.945 119.600 -0.182 0.000 2.159 253 M HA -0.169 4.329 4.480 0.031 0.000 0.263 253 M C 2.247 178.447 176.300 -0.166 0.000 1.063 253 M CA 1.834 57.032 55.300 -0.170 0.000 1.110 253 M CB -0.817 31.652 32.600 -0.218 0.000 1.374 253 M HN -0.033 nan 8.290 nan 0.000 0.411 254 Q N -0.249 119.444 119.800 -0.178 0.000 2.472 254 Q HA -0.043 4.315 4.340 0.031 0.000 0.208 254 Q C 1.151 177.065 176.000 -0.143 0.000 0.958 254 Q CA 0.584 56.298 55.803 -0.147 0.000 0.932 254 Q CB 0.092 28.755 28.738 -0.125 0.000 1.007 254 Q HN 0.501 nan 8.270 nan 0.000 0.508 255 R N 0.367 120.749 120.500 -0.197 0.000 2.356 255 R HA 0.111 4.469 4.340 0.031 0.000 0.234 255 R C -0.330 175.887 176.300 -0.140 0.000 0.929 255 R CA 0.000 55.989 56.100 -0.186 0.000 1.084 255 R CB -0.042 30.088 30.300 -0.282 0.000 1.105 255 R HN 0.271 nan 8.270 nan 0.000 0.515 256 N N 0.572 119.200 118.700 -0.120 0.000 2.735 256 N HA -0.173 4.585 4.740 0.031 0.000 0.248 256 N C -1.002 174.456 175.510 -0.087 0.000 1.083 256 N CA 0.369 53.364 53.050 -0.091 0.000 0.703 256 N CB -1.047 37.396 38.487 -0.073 0.000 1.005 256 N HN 0.208 nan 8.380 nan 0.000 0.550 257 L N -0.524 120.637 121.223 -0.104 0.000 2.352 257 L HA 0.662 5.021 4.340 0.031 0.000 0.269 257 L C 0.748 177.585 176.870 -0.055 0.000 1.034 257 L CA -1.270 53.520 54.840 -0.082 0.000 0.806 257 L CB 1.100 43.093 42.059 -0.110 0.000 1.244 257 L HN -0.180 nan 8.230 nan 0.000 0.447 258 V N 1.732 121.636 119.914 -0.017 0.000 2.644 258 V HA 0.422 4.560 4.120 0.031 0.000 0.295 258 V C -0.104 176.018 176.094 0.045 0.000 1.053 258 V CA -0.433 61.884 62.300 0.030 0.000 0.987 258 V CB 2.144 34.009 31.823 0.071 0.000 1.006 258 V HN 0.473 nan 8.190 nan 0.000 0.472 259 V N 6.106 126.054 119.914 0.056 0.000 2.760 259 V HA 0.619 4.758 4.120 0.031 0.000 0.309 259 V C -0.601 175.534 176.094 0.069 0.000 1.077 259 V CA -0.550 61.784 62.300 0.057 0.000 0.910 259 V CB 2.026 33.860 31.823 0.018 0.000 1.008 259 V HN 0.790 nan 8.190 nan 0.000 0.424 260 I N 4.524 125.153 120.570 0.098 0.000 2.925 260 I HA 0.549 4.738 4.170 0.031 0.000 0.296 260 I C -2.607 173.584 176.117 0.124 0.000 1.413 260 I CA -1.746 59.602 61.300 0.079 0.000 0.932 260 I CB 1.329 39.365 38.000 0.061 0.000 1.873 260 I HN 0.375 nan 8.210 nan 0.000 0.619 261 P HA 0.044 nan 4.420 nan 0.000 0.271 261 P C -0.687 176.674 177.300 0.102 0.000 1.216 261 P CA -0.020 63.157 63.100 0.127 0.000 0.776 261 P CB 1.324 33.102 31.700 0.130 0.000 0.881 262 K N 2.020 122.462 120.400 0.070 0.000 2.183 262 K HA 0.446 4.785 4.320 0.031 0.000 0.274 262 K C -0.920 175.677 176.600 -0.006 0.000 1.009 262 K CA -0.336 55.963 56.287 0.020 0.000 0.888 262 K CB 0.848 33.346 32.500 -0.004 0.000 1.078 262 K HN 0.485 nan 8.250 nan 0.000 0.459 263 S N 2.265 117.946 115.700 -0.032 0.000 2.537 263 S HA 0.343 4.831 4.470 0.031 0.000 0.270 263 S C -0.153 174.409 174.600 -0.063 0.000 1.142 263 S CA -0.556 57.620 58.200 -0.041 0.000 0.870 263 S CB 1.230 64.423 63.200 -0.012 0.000 1.112 263 S HN 0.417 nan 8.310 nan 0.000 0.466 264 V N 0.845 120.723 119.914 -0.060 0.000 3.427 264 V HA 0.453 4.592 4.120 0.031 0.000 0.305 264 V C 0.289 176.356 176.094 -0.045 0.000 1.412 264 V CA 0.013 62.279 62.300 -0.058 0.000 1.086 264 V CB 0.032 31.820 31.823 -0.058 0.000 0.964 264 V HN 0.691 nan 8.190 nan 0.000 0.439 265 T N 3.439 117.972 114.554 -0.036 0.000 2.738 265 T HA 0.383 4.752 4.350 0.031 0.000 0.298 265 T C -1.769 172.923 174.700 -0.014 0.000 0.962 265 T CA -0.751 61.335 62.100 -0.023 0.000 0.972 265 T CB 1.655 70.513 68.868 -0.016 0.000 0.928 265 T HN 0.171 nan 8.240 nan 0.000 0.474 266 P HA -0.186 nan 4.420 nan 0.000 0.216 266 P C 1.611 178.922 177.300 0.017 0.000 1.154 266 P CA 0.807 63.904 63.100 -0.005 0.000 0.865 266 P CB 0.289 31.985 31.700 -0.006 0.000 0.789 267 E N -0.082 120.129 120.200 0.018 0.000 2.085 267 E HA -0.223 4.145 4.350 0.031 0.000 0.194 267 E C 2.030 178.659 176.600 0.048 0.000 0.994 267 E CA 1.316 57.734 56.400 0.031 0.000 0.801 267 E CB -0.135 29.577 29.700 0.020 0.000 0.743 267 E HN 0.175 nan 8.360 nan 0.000 0.453 268 R N -0.079 120.445 120.500 0.040 0.000 2.090 268 R HA 0.016 4.375 4.340 0.031 0.000 0.228 268 R C 2.618 178.977 176.300 0.097 0.000 1.110 268 R CA 0.939 57.073 56.100 0.056 0.000 0.973 268 R CB -0.191 30.129 30.300 0.033 0.000 0.869 268 R HN 0.241 nan 8.270 nan 0.000 0.440 269 I N 0.740 121.356 120.570 0.077 0.000 2.163 269 I HA -0.318 3.870 4.170 0.031 0.000 0.243 269 I C 2.585 178.868 176.117 0.276 0.000 1.085 269 I CA 1.491 62.859 61.300 0.113 0.000 1.347 269 I CB -0.423 37.558 38.000 -0.031 0.000 1.044 269 I HN 0.210 nan 8.210 nan 0.000 0.408 270 A N 0.249 123.183 122.820 0.189 0.000 1.902 270 A HA -0.271 4.067 4.320 0.031 0.000 0.217 270 A C 2.332 180.052 177.584 0.226 0.000 1.181 270 A CA 1.945 54.109 52.037 0.211 0.000 0.623 270 A CB -0.696 18.379 19.000 0.125 0.000 0.818 270 A HN 0.539 nan 8.150 nan 0.000 0.443 271 E N 0.010 120.307 120.200 0.161 0.000 2.077 271 E HA -0.250 4.118 4.350 0.031 0.000 0.193 271 E C 1.444 178.134 176.600 0.149 0.000 0.989 271 E CA 1.481 57.956 56.400 0.126 0.000 0.800 271 E CB -0.213 29.534 29.700 0.079 0.000 0.746 271 E HN 0.530 nan 8.360 nan 0.000 0.452 272 N N -0.224 118.593 118.700 0.195 0.000 2.381 272 N HA -0.127 4.631 4.740 0.031 0.000 0.182 272 N C 1.153 176.777 175.510 0.190 0.000 1.025 272 N CA 0.665 53.832 53.050 0.195 0.000 0.888 272 N CB -0.283 38.357 38.487 0.254 0.000 0.965 272 N HN 0.232 nan 8.380 nan 0.000 0.438 273 F N 1.124 121.121 119.950 0.078 0.000 2.743 273 F HA 0.171 4.716 4.527 0.030 0.000 0.297 273 F C 0.526 176.381 175.800 0.091 0.000 1.131 273 F CA 0.263 58.252 58.000 -0.017 0.000 1.426 273 F CB 0.320 39.269 39.000 -0.085 0.000 1.116 273 F HN -0.211 nan 8.300 nan 0.000 0.583 274 K N 1.089 121.577 120.400 0.147 0.000 2.751 274 K HA 0.184 4.522 4.320 0.031 0.000 0.252 274 K C 0.325 176.963 176.600 0.063 0.000 1.277 274 K CA 0.055 56.418 56.287 0.125 0.000 1.226 274 K CB 0.163 32.743 32.500 0.133 0.000 1.658 274 K HN 0.179 nan 8.250 nan 0.000 0.303 275 V N -2.808 117.047 119.914 -0.097 0.000 3.252 275 V HA 0.234 4.372 4.120 0.031 0.000 0.320 275 V C 0.317 176.168 176.094 -0.404 0.000 1.459 275 V CA -0.254 61.964 62.300 -0.137 0.000 1.095 275 V CB -0.613 31.033 31.823 -0.295 0.000 0.997 275 V HN 0.270 nan 8.190 nan 0.000 0.469 276 F N 2.184 122.088 119.950 -0.077 0.000 2.664 276 F HA 0.363 4.908 4.527 0.030 0.000 0.303 276 F C 1.453 177.232 175.800 -0.034 0.000 1.092 276 F CA 0.141 58.070 58.000 -0.118 0.000 1.305 276 F CB 0.527 39.423 39.000 -0.173 0.000 1.054 276 F HN 0.377 nan 8.300 nan 0.000 0.565 277 D N -0.228 120.292 120.400 0.199 0.000 2.479 277 D HA 0.098 4.756 4.640 0.031 0.000 0.218 277 D C -0.017 176.440 176.300 0.261 0.000 1.177 277 D CA -0.016 54.099 54.000 0.191 0.000 0.830 277 D CB -0.487 40.415 40.800 0.169 0.000 1.014 277 D HN 0.195 nan 8.370 nan 0.000 0.503 278 F N -0.651 119.285 119.950 -0.024 0.000 2.685 278 F HA 0.769 5.315 4.527 0.031 0.000 0.315 278 F C -1.685 174.068 175.800 -0.078 0.000 1.126 278 F CA -1.266 56.714 58.000 -0.034 0.000 0.950 278 F CB 1.222 40.198 39.000 -0.040 0.000 1.360 278 F HN -0.269 nan 8.300 nan 0.000 0.469 279 E N 2.304 122.362 120.200 -0.236 0.000 2.263 279 E HA 0.467 4.835 4.350 0.031 0.000 0.268 279 E C -1.442 175.020 176.600 -0.231 0.000 0.884 279 E CA -0.759 55.446 56.400 -0.325 0.000 0.766 279 E CB 2.701 32.329 29.700 -0.119 0.000 1.196 279 E HN 0.617 nan 8.360 nan 0.000 0.416 280 L N 2.446 123.479 121.223 -0.316 0.000 2.426 280 L HA 0.189 4.548 4.340 0.031 0.000 0.271 280 L C 0.815 177.685 176.870 -0.001 0.000 1.169 280 L CA -0.226 54.532 54.840 -0.137 0.000 0.836 280 L CB 0.549 42.548 42.059 -0.099 0.000 1.112 280 L HN 0.582 nan 8.230 nan 0.000 0.465 281 S N 0.802 116.562 115.700 0.100 0.000 2.600 281 S HA 0.031 4.520 4.470 0.031 0.000 0.265 281 S C 1.232 175.856 174.600 0.040 0.000 1.325 281 S CA -0.101 58.143 58.200 0.072 0.000 1.002 281 S CB 1.511 64.765 63.200 0.091 0.000 0.921 281 S HN 0.684 nan 8.310 nan 0.000 0.554 282 S N 0.265 115.979 115.700 0.024 0.000 2.374 282 S HA -0.272 4.217 4.470 0.031 0.000 0.227 282 S C 1.956 176.565 174.600 0.015 0.000 1.037 282 S CA 2.011 60.219 58.200 0.015 0.000 1.024 282 S CB -0.818 62.386 63.200 0.007 0.000 0.861 282 S HN 0.827 nan 8.310 nan 0.000 0.456 283 Q N 0.114 119.925 119.800 0.018 0.000 2.050 283 Q HA -0.166 4.192 4.340 0.031 0.000 0.202 283 Q C 1.624 177.625 176.000 0.002 0.000 0.980 283 Q CA 1.973 57.782 55.803 0.009 0.000 0.840 283 Q CB -0.271 28.476 28.738 0.014 0.000 0.898 283 Q HN 0.545 nan 8.270 nan 0.000 0.424 284 D N -0.130 120.287 120.400 0.030 0.000 2.133 284 D HA -0.203 4.455 4.640 0.031 0.000 0.195 284 D C 1.890 178.172 176.300 -0.030 0.000 0.997 284 D CA 1.274 55.289 54.000 0.025 0.000 0.840 284 D CB -0.108 40.751 40.800 0.098 0.000 0.947 284 D HN 0.335 nan 8.370 nan 0.000 0.452 285 M N 0.296 119.906 119.600 0.016 0.000 2.132 285 M HA -0.082 4.416 4.480 0.031 0.000 0.263 285 M C 2.252 178.572 176.300 0.034 0.000 1.065 285 M CA 1.116 56.462 55.300 0.077 0.000 1.122 285 M CB -1.240 31.423 32.600 0.106 0.000 1.365 285 M HN -0.047 nan 8.290 nan 0.000 0.411 286 T N 0.552 115.101 114.554 -0.009 0.000 2.788 286 T HA -0.106 4.262 4.350 0.031 0.000 0.268 286 T C 1.841 176.466 174.700 -0.125 0.000 1.044 286 T CA 1.883 63.961 62.100 -0.037 0.000 1.139 286 T CB -0.310 68.542 68.868 -0.027 0.000 0.867 286 T HN 0.400 nan 8.240 nan 0.000 0.454 287 T N 2.390 116.839 114.554 -0.175 0.000 2.708 287 T HA 0.033 4.401 4.350 0.031 0.000 0.266 287 T C 1.984 176.239 174.700 -0.742 0.000 1.037 287 T CA 0.897 62.795 62.100 -0.338 0.000 1.146 287 T CB -0.470 68.265 68.868 -0.221 0.000 0.865 287 T HN 0.238 nan 8.240 nan 0.000 0.435 288 L N 0.411 121.268 121.223 -0.610 0.000 2.083 288 L HA -0.052 4.306 4.340 0.031 0.000 0.209 288 L C 2.429 178.987 176.870 -0.520 0.000 1.083 288 L CA 1.059 55.428 54.840 -0.785 0.000 0.752 288 L CB -0.573 40.880 42.059 -1.010 0.000 0.899 288 L HN 0.250 nan 8.230 nan 0.000 0.433 289 L N -0.527 120.578 121.223 -0.198 0.000 2.131 289 L HA -0.194 4.164 4.340 0.031 0.000 0.210 289 L C 2.783 179.632 176.870 -0.035 0.000 1.092 289 L CA 1.377 56.239 54.840 0.035 0.000 0.759 289 L CB -0.585 41.531 42.059 0.095 0.000 0.903 289 L HN 0.405 nan 8.230 nan 0.000 0.435 290 S N -1.072 114.518 115.700 -0.183 0.000 2.474 290 S HA -0.177 4.311 4.470 0.031 0.000 0.235 290 S C 1.685 176.336 174.600 0.086 0.000 0.997 290 S CA 0.634 58.781 58.200 -0.088 0.000 0.949 290 S CB -0.489 62.632 63.200 -0.131 0.000 0.766 290 S HN 0.397 nan 8.310 nan 0.000 0.517 291 Y N 2.014 122.363 120.300 0.083 0.000 2.578 291 Y HA 0.356 4.924 4.550 0.030 0.000 0.297 291 Y C 1.010 177.038 175.900 0.214 0.000 1.176 291 Y CA -1.443 56.743 58.100 0.143 0.000 1.315 291 Y CB -1.638 36.935 38.460 0.188 0.000 1.031 291 Y HN 0.329 nan 8.280 nan 0.000 0.524 292 N N 2.199 121.084 118.700 0.308 0.000 2.292 292 N HA -0.100 4.658 4.740 0.031 0.000 0.258 292 N C 0.683 176.317 175.510 0.207 0.000 1.261 292 N CA 0.371 53.582 53.050 0.268 0.000 0.845 292 N CB 0.376 38.967 38.487 0.173 0.000 1.064 292 N HN 0.405 nan 8.380 nan 0.000 0.471 293 R N 1.425 122.060 120.500 0.225 0.000 2.566 293 R HA 0.292 4.651 4.340 0.031 0.000 0.388 293 R C -0.371 176.049 176.300 0.201 0.000 0.989 293 R CA -0.616 55.572 56.100 0.146 0.000 1.164 293 R CB -0.362 29.948 30.300 0.017 0.000 1.459 293 R HN 0.403 nan 8.270 nan 0.000 0.553 294 N N 0.895 119.724 118.700 0.215 0.000 2.727 294 N HA -0.213 4.545 4.740 0.031 0.000 0.249 294 N C -1.386 174.279 175.510 0.258 0.000 1.048 294 N CA 1.306 54.465 53.050 0.183 0.000 0.714 294 N CB -0.991 37.573 38.487 0.127 0.000 0.959 294 N HN 0.510 nan 8.380 nan 0.000 0.544 295 W N 1.709 123.101 121.300 0.154 0.000 2.291 295 W HA 0.386 5.066 4.660 0.033 0.000 0.312 295 W C 0.300 176.970 176.519 0.252 0.000 1.061 295 W CA -0.861 56.599 57.345 0.191 0.000 1.296 295 W CB 0.496 30.083 29.460 0.212 0.000 1.223 295 W HN 0.005 nan 8.180 nan 0.000 0.421 296 R N 5.207 125.542 120.500 -0.275 0.000 2.295 296 R HA 0.352 4.711 4.340 0.031 0.000 0.324 296 R C 0.008 176.041 176.300 -0.445 0.000 0.968 296 R CA -0.312 55.607 56.100 -0.303 0.000 0.837 296 R CB 1.663 31.817 30.300 -0.242 0.000 1.133 296 R HN 0.583 nan 8.270 nan 0.000 0.450 297 V N 3.350 123.074 119.914 -0.317 0.000 2.878 297 V HA -0.015 4.123 4.120 0.031 0.000 0.250 297 V C 0.171 176.499 176.094 0.389 0.000 1.075 297 V CA 0.863 63.104 62.300 -0.099 0.000 1.096 297 V CB 0.671 32.403 31.823 -0.151 0.000 0.724 297 V HN 0.744 nan 8.190 nan 0.000 0.467 298 C N 1.816 121.342 119.300 0.376 0.000 2.242 298 C HA 0.810 5.288 4.460 0.031 0.000 0.317 298 C C 0.305 175.583 174.990 0.480 0.000 1.087 298 C CA -0.285 59.085 59.018 0.586 0.000 1.535 298 C CB -1.360 26.848 27.740 0.780 0.000 1.893 298 C HN 0.539 nan 8.230 nan 0.000 0.426 299 A N 4.182 127.156 122.820 0.256 0.000 2.608 299 A HA 0.837 5.175 4.320 0.031 0.000 0.292 299 A C -2.128 175.422 177.584 -0.056 0.000 1.066 299 A CA -0.434 51.763 52.037 0.267 0.000 0.676 299 A CB 1.038 20.237 19.000 0.331 0.000 1.277 299 A HN 0.554 nan 8.150 nan 0.000 0.413 300 L N 1.298 122.507 121.223 -0.022 0.000 2.438 300 L HA 0.495 4.853 4.340 0.031 0.000 0.270 300 L C 0.579 177.373 176.870 -0.126 0.000 0.972 300 L CA -0.537 54.185 54.840 -0.197 0.000 0.831 300 L CB 1.742 43.651 42.059 -0.251 0.000 1.273 300 L HN 0.836 nan 8.230 nan 0.000 0.405 301 L N 2.777 123.904 121.223 -0.160 0.000 2.079 301 L HA -0.131 4.227 4.340 0.031 0.000 0.210 301 L C 2.245 179.018 176.870 -0.161 0.000 1.081 301 L CA 2.329 57.082 54.840 -0.144 0.000 0.752 301 L CB -0.303 41.687 42.059 -0.114 0.000 0.896 301 L HN 0.906 nan 8.230 nan 0.000 0.433 302 S N -2.852 112.752 115.700 -0.160 0.000 2.469 302 S HA -0.181 4.307 4.470 0.031 0.000 0.238 302 S C 1.770 176.283 174.600 -0.144 0.000 0.998 302 S CA 1.072 59.183 58.200 -0.148 0.000 0.957 302 S CB -1.320 61.785 63.200 -0.159 0.000 0.764 302 S HN 0.533 nan 8.310 nan 0.000 0.514 303 C N 2.275 121.491 119.300 -0.139 0.000 2.791 303 C HA 0.264 4.743 4.460 0.031 0.000 0.270 303 C C 2.757 177.619 174.990 -0.214 0.000 1.257 303 C CA 0.240 59.212 59.018 -0.077 0.000 1.699 303 C CB -1.270 26.500 27.740 0.049 0.000 1.904 303 C HN 0.840 nan 8.230 nan 0.000 0.603 304 T N -2.151 112.127 114.554 -0.460 0.000 3.072 304 T HA -0.063 4.306 4.350 0.031 0.000 0.266 304 T C 1.461 176.007 174.700 -0.255 0.000 1.127 304 T CA 1.421 63.029 62.100 -0.820 0.000 1.107 304 T CB -0.257 68.260 68.868 -0.585 0.000 0.910 304 T HN 0.377 nan 8.240 nan 0.000 0.513 305 S N 0.050 115.684 115.700 -0.110 0.000 2.548 305 S HA 0.106 4.594 4.470 0.031 0.000 0.215 305 S C 0.587 175.209 174.600 0.037 0.000 0.976 305 S CA -0.534 57.656 58.200 -0.017 0.000 0.908 305 S CB -0.376 62.794 63.200 -0.050 0.000 0.781 305 S HN 0.662 nan 8.310 nan 0.000 0.519 306 H N 3.189 122.251 119.070 -0.014 0.000 2.928 306 H HA 0.046 4.618 4.556 0.026 0.000 0.338 306 H C 1.278 176.642 175.328 0.061 0.000 1.047 306 H CA 0.721 56.786 56.048 0.028 0.000 1.435 306 H CB 0.761 30.563 29.762 0.066 0.000 1.428 306 H HN 0.275 nan 8.280 nan 0.000 0.590 307 K N 3.041 123.475 120.400 0.057 0.000 2.209 307 K HA -0.108 4.230 4.320 0.031 0.000 0.204 307 K C 0.137 176.858 176.600 0.202 0.000 1.048 307 K CA 1.835 58.186 56.287 0.108 0.000 0.940 307 K CB 0.347 32.844 32.500 -0.005 0.000 0.729 307 K HN 0.411 nan 8.250 nan 0.000 0.451 308 D N 0.020 120.661 120.400 0.401 0.000 2.402 308 D HA -0.015 4.643 4.640 0.031 0.000 0.216 308 D C -0.644 175.613 176.300 -0.072 0.000 1.128 308 D CA -0.342 53.709 54.000 0.084 0.000 0.833 308 D CB -0.139 40.654 40.800 -0.012 0.000 0.971 308 D HN 0.186 nan 8.370 nan 0.000 0.503 309 Y N 3.664 123.908 120.300 -0.095 0.000 2.805 309 Y HA -0.030 4.536 4.550 0.027 0.000 0.331 309 Y C -1.279 174.391 175.900 -0.383 0.000 1.241 309 Y CA -0.913 57.022 58.100 -0.274 0.000 1.546 309 Y CB 0.943 39.247 38.460 -0.260 0.000 1.248 309 Y HN -0.042 nan 8.280 nan 0.000 0.559 310 P HA -0.020 nan 4.420 nan 0.000 0.245 310 P C 0.094 176.985 177.300 -0.681 0.000 1.203 310 P CA 0.812 63.392 63.100 -0.866 0.000 0.792 310 P CB 0.225 31.360 31.700 -0.942 0.000 0.997 311 F N -1.167 118.336 119.950 -0.745 0.000 2.639 311 F HA 0.226 4.775 4.527 0.037 0.000 0.300 311 F C 2.067 177.866 175.800 -0.002 0.000 1.109 311 F CA -0.487 57.324 58.000 -0.315 0.000 1.335 311 F CB -0.954 37.887 39.000 -0.265 0.000 1.014 311 F HN -0.035 nan 8.300 nan 0.000 0.537 312 H N -0.250 118.987 119.070 0.278 0.000 2.372 312 H HA 0.052 4.625 4.556 0.029 0.000 0.301 312 H C 0.917 176.335 175.328 0.149 0.000 1.065 312 H CA 0.682 56.872 56.048 0.236 0.000 1.364 312 H CB 0.011 29.891 29.762 0.197 0.000 1.406 312 H HN 0.108 nan 8.280 nan 0.000 0.521 313 E N 1.348 121.673 120.200 0.208 0.000 2.418 313 E HA -0.071 4.297 4.350 0.031 0.000 0.261 313 E C 1.312 178.015 176.600 0.171 0.000 1.070 313 E CA 0.063 56.539 56.400 0.126 0.000 0.931 313 E CB 1.101 30.805 29.700 0.006 0.000 0.954 313 E HN 0.459 nan 8.360 nan 0.000 0.439 314 E N 1.411 121.724 120.200 0.189 0.000 2.085 314 E HA -0.172 4.196 4.350 0.031 0.000 0.194 314 E C 0.197 177.011 176.600 0.357 0.000 0.994 314 E CA 1.209 57.764 56.400 0.259 0.000 0.801 314 E CB 0.156 30.033 29.700 0.295 0.000 0.743 314 E HN 0.379 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.018 119.950 0.114 0.000 2.286 315 F HA 0.000 4.547 4.527 0.034 0.000 0.279 315 F CA 0.000 58.063 58.000 0.105 0.000 1.383 315 F CB 0.000 39.004 39.000 0.006 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574