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 1x97_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 0.000 176.362 176.300 0.104 0.000 1.140 0 M CA 0.000 55.338 55.300 0.063 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 A N 2.084 124.933 122.820 0.047 0.000 2.477 1 A HA 0.477 4.816 4.320 0.031 0.000 0.246 1 A C 1.003 178.627 177.584 0.066 0.000 1.078 1 A CA 0.250 52.303 52.037 0.027 0.000 0.770 1 A CB 0.080 19.081 19.000 0.001 0.000 1.011 1 A HN 1.394 nan 8.150 nan 0.000 0.494 2 S N 2.514 118.217 115.700 0.005 0.000 2.489 2 S HA 0.053 4.541 4.470 0.031 0.000 0.228 2 S C 0.804 175.426 174.600 0.037 0.000 0.995 2 S CA 0.406 58.612 58.200 0.011 0.000 0.934 2 S CB -0.037 63.053 63.200 -0.183 0.000 0.771 2 S HN 0.733 nan 8.310 nan 0.000 0.522 3 R N -0.323 120.178 120.500 0.002 0.000 2.837 3 R HA 0.677 5.035 4.340 0.031 0.000 0.271 3 R C -1.388 174.890 176.300 -0.036 0.000 0.993 3 R CA -0.774 55.310 56.100 -0.027 0.000 0.931 3 R CB 1.805 32.083 30.300 -0.037 0.000 1.206 3 R HN 0.292 nan 8.270 nan 0.000 0.474 4 I N 1.804 122.333 120.570 -0.068 0.000 2.569 4 I HA 0.300 4.488 4.170 0.031 0.000 0.296 4 I C -1.175 174.903 176.117 -0.065 0.000 1.028 4 I CA -1.283 59.980 61.300 -0.063 0.000 1.082 4 I CB 1.843 39.802 38.000 -0.069 0.000 1.264 4 I HN 0.439 nan 8.210 nan 0.000 0.429 5 L N 7.857 129.055 121.223 -0.041 0.000 2.319 5 L HA 0.420 4.778 4.340 0.031 0.000 0.280 5 L C -0.952 175.903 176.870 -0.024 0.000 1.099 5 L CA 0.173 54.998 54.840 -0.026 0.000 0.828 5 L CB 0.667 42.716 42.059 -0.017 0.000 1.150 5 L HN 0.486 nan 8.230 nan 0.000 0.442 6 L N 4.158 125.376 121.223 -0.010 0.000 2.421 6 L HA 0.330 4.689 4.340 0.031 0.000 0.263 6 L C 1.089 177.967 176.870 0.013 0.000 1.122 6 L CA -0.682 54.161 54.840 0.006 0.000 0.804 6 L CB 0.700 42.782 42.059 0.039 0.000 1.150 6 L HN 0.764 nan 8.230 nan 0.000 0.457 7 N N 0.566 119.277 118.700 0.018 0.000 2.515 7 N HA -0.150 4.608 4.740 0.031 0.000 0.191 7 N C 0.539 176.071 175.510 0.037 0.000 1.182 7 N CA 0.607 53.671 53.050 0.024 0.000 0.879 7 N CB -0.702 37.798 38.487 0.022 0.000 0.984 7 N HN 0.759 nan 8.380 nan 0.000 0.453 8 N N -2.029 116.689 118.700 0.030 0.000 2.236 8 N HA 0.173 4.932 4.740 0.031 0.000 0.196 8 N C 0.974 176.487 175.510 0.006 0.000 1.114 8 N CA 0.145 53.202 53.050 0.011 0.000 0.859 8 N CB 0.269 38.742 38.487 -0.022 0.000 0.982 8 N HN 0.092 nan 8.380 nan 0.000 0.493 9 G N -0.433 108.376 108.800 0.015 0.000 2.176 9 G HA2 -0.269 3.710 3.960 0.031 0.000 0.253 9 G HA3 -0.269 3.710 3.960 0.031 0.000 0.253 9 G C 0.177 175.089 174.900 0.019 0.000 0.979 9 G CA 0.102 45.209 45.100 0.012 0.000 0.641 9 G HN 0.745 nan 8.290 nan 0.000 0.530 10 A N -0.250 122.594 122.820 0.039 0.000 2.282 10 A HA 0.784 5.122 4.320 0.031 0.000 0.319 10 A C 0.284 177.913 177.584 0.076 0.000 1.121 10 A CA -0.257 51.825 52.037 0.074 0.000 0.836 10 A CB 0.754 19.827 19.000 0.122 0.000 1.146 10 A HN 0.342 nan 8.150 nan 0.000 0.494 11 K N 0.643 121.091 120.400 0.079 0.000 2.185 11 K HA 0.491 4.830 4.320 0.031 0.000 0.269 11 K C -0.821 175.737 176.600 -0.070 0.000 0.987 11 K CA -0.093 56.199 56.287 0.008 0.000 0.865 11 K CB 1.832 34.336 32.500 0.006 0.000 1.090 11 K HN 0.747 nan 8.250 nan 0.000 0.450 12 M N 4.273 123.705 119.600 -0.280 0.000 2.294 12 M HA 0.355 4.854 4.480 0.031 0.000 0.335 12 M C -2.555 173.483 176.300 -0.437 0.000 1.079 12 M CA -1.998 52.832 55.300 -0.784 0.000 0.982 12 M CB 1.667 33.718 32.600 -0.915 0.000 1.651 12 M HN 0.209 nan 8.290 nan 0.000 0.437 13 P HA 0.066 nan 4.420 nan 0.000 0.267 13 P C 0.410 177.750 177.300 0.068 0.000 1.205 13 P CA 0.037 63.123 63.100 -0.024 0.000 0.765 13 P CB 0.134 31.915 31.700 0.135 0.000 0.828 14 I N 0.716 121.337 120.570 0.085 0.000 3.111 14 I HA 0.065 4.253 4.170 0.031 0.000 0.272 14 I C 0.205 176.389 176.117 0.112 0.000 1.268 14 I CA 0.974 62.318 61.300 0.074 0.000 1.467 14 I CB -0.085 37.930 38.000 0.025 0.000 1.087 14 I HN 0.092 nan 8.210 nan 0.000 0.467 15 L N 2.327 123.658 121.223 0.179 0.000 2.325 15 L HA 0.832 5.190 4.340 0.031 0.000 0.281 15 L C -0.008 176.985 176.870 0.205 0.000 1.004 15 L CA -0.405 54.519 54.840 0.140 0.000 0.823 15 L CB 1.045 43.144 42.059 0.067 0.000 1.236 15 L HN 0.156 nan 8.230 nan 0.000 0.415 16 G N 3.732 112.545 108.800 0.022 0.000 2.630 16 G HA2 0.555 4.533 3.960 0.031 0.000 0.296 16 G HA3 0.555 4.533 3.960 0.031 0.000 0.296 16 G C -1.906 173.069 174.900 0.124 0.000 1.285 16 G CA -0.723 44.248 45.100 -0.215 0.000 0.958 16 G HN 0.574 nan 8.290 nan 0.000 0.479 17 L N 1.387 122.673 121.223 0.106 0.000 2.264 17 L HA 0.708 5.067 4.340 0.031 0.000 0.289 17 L C 0.797 177.676 176.870 0.015 0.000 1.044 17 L CA -0.239 54.610 54.840 0.015 0.000 0.807 17 L CB 0.919 42.832 42.059 -0.244 0.000 1.192 17 L HN 0.625 nan 8.230 nan 0.000 0.425 18 G N 1.942 110.774 108.800 0.053 0.000 2.503 18 G HA2 0.418 4.397 3.960 0.031 0.000 0.257 18 G HA3 0.418 4.397 3.960 0.031 0.000 0.257 18 G C 0.419 175.357 174.900 0.062 0.000 1.214 18 G CA 0.293 45.448 45.100 0.091 0.000 0.839 18 G HN 0.810 nan 8.290 nan 0.000 0.559 19 T N -2.681 111.935 114.554 0.104 0.000 3.058 19 T HA 0.056 4.424 4.350 0.031 0.000 0.278 19 T C 0.132 174.806 174.700 -0.042 0.000 0.974 19 T CA -0.535 61.609 62.100 0.072 0.000 0.893 19 T CB -0.091 68.876 68.868 0.166 0.000 1.138 19 T HN 0.446 nan 8.240 nan 0.000 0.529 20 W N 3.890 124.864 121.300 -0.542 0.000 2.308 20 W HA 0.423 5.104 4.660 0.035 0.000 0.324 20 W C 0.536 176.824 176.519 -0.385 0.000 1.387 20 W CA -0.343 56.446 57.345 -0.926 0.000 1.250 20 W CB -0.037 28.808 29.460 -1.025 0.000 1.257 20 W HN 0.441 nan 8.180 nan 0.000 0.554 21 K N 2.117 122.259 120.400 -0.430 0.000 3.548 21 K HA -0.180 4.158 4.320 0.031 0.000 0.296 21 K C 0.262 176.722 176.600 -0.232 0.000 1.324 21 K CA 0.999 57.011 56.287 -0.458 0.000 0.976 21 K CB -1.847 30.203 32.500 -0.749 0.000 1.294 21 K HN 0.364 nan 8.250 nan 0.000 0.464 22 S N 2.453 118.068 115.700 -0.141 0.000 2.465 22 S HA 0.203 4.691 4.470 0.031 0.000 0.280 22 S C -2.202 172.370 174.600 -0.046 0.000 1.232 22 S CA -0.809 57.342 58.200 -0.082 0.000 1.066 22 S CB 0.600 63.775 63.200 -0.043 0.000 0.929 22 S HN -0.008 nan 8.310 nan 0.000 0.494 23 P HA 0.073 nan 4.420 nan 0.000 0.266 23 P C -1.690 175.607 177.300 -0.006 0.000 1.195 23 P CA -1.187 61.897 63.100 -0.027 0.000 0.768 23 P CB 0.164 31.842 31.700 -0.035 0.000 0.838 24 P HA -0.144 nan 4.420 nan 0.000 0.218 24 P C 1.344 178.648 177.300 0.008 0.000 1.148 24 P CA 1.691 64.802 63.100 0.018 0.000 0.822 24 P CB -0.353 31.363 31.700 0.027 0.000 0.784 25 G N -0.562 108.239 108.800 0.001 0.000 2.744 25 G HA2 -0.145 3.834 3.960 0.031 0.000 0.211 25 G HA3 -0.145 3.834 3.960 0.031 0.000 0.211 25 G C 1.397 176.292 174.900 -0.009 0.000 1.143 25 G CA 0.254 45.352 45.100 -0.003 0.000 0.788 25 G HN 0.349 nan 8.290 nan 0.000 0.534 26 Q N -1.123 118.669 119.800 -0.013 0.000 2.245 26 Q HA 0.218 4.577 4.340 0.031 0.000 0.250 26 Q C 2.086 178.073 176.000 -0.022 0.000 0.830 26 Q CA -0.119 55.672 55.803 -0.020 0.000 0.950 26 Q CB 0.708 29.429 28.738 -0.028 0.000 1.124 26 Q HN 0.269 nan 8.270 nan 0.000 0.502 27 V N 0.769 120.675 119.914 -0.015 0.000 2.719 27 V HA -0.153 3.985 4.120 0.031 0.000 0.252 27 V C 1.793 177.878 176.094 -0.015 0.000 1.065 27 V CA 1.956 64.247 62.300 -0.015 0.000 1.086 27 V CB -0.060 31.766 31.823 0.005 0.000 0.700 27 V HN 0.358 nan 8.190 nan 0.000 0.467 28 T N 0.147 114.696 114.554 -0.009 0.000 2.708 28 T HA -0.204 4.164 4.350 0.031 0.000 0.266 28 T C 1.784 176.471 174.700 -0.021 0.000 1.037 28 T CA 1.942 64.035 62.100 -0.011 0.000 1.146 28 T CB -0.200 68.665 68.868 -0.005 0.000 0.865 28 T HN 0.553 nan 8.240 nan 0.000 0.435 29 E N 1.394 121.581 120.200 -0.022 0.000 2.110 29 E HA -0.013 4.355 4.350 0.031 0.000 0.193 29 E C 2.189 178.764 176.600 -0.041 0.000 0.988 29 E CA 1.256 57.640 56.400 -0.027 0.000 0.804 29 E CB -0.553 29.133 29.700 -0.022 0.000 0.745 29 E HN 0.433 nan 8.360 nan 0.000 0.458 30 A N -0.080 122.711 122.820 -0.049 0.000 1.902 30 A HA -0.142 4.197 4.320 0.031 0.000 0.217 30 A C 2.469 179.988 177.584 -0.108 0.000 1.181 30 A CA 1.710 53.701 52.037 -0.077 0.000 0.623 30 A CB -0.702 18.252 19.000 -0.076 0.000 0.818 30 A HN 0.203 nan 8.150 nan 0.000 0.443 31 V N 0.018 119.882 119.914 -0.083 0.000 2.453 31 V HA -0.225 3.914 4.120 0.031 0.000 0.247 31 V C 2.382 178.431 176.094 -0.075 0.000 1.048 31 V CA 2.167 64.413 62.300 -0.089 0.000 1.049 31 V CB -0.658 31.138 31.823 -0.045 0.000 0.672 31 V HN 0.537 nan 8.190 nan 0.000 0.457 32 K N -0.084 120.285 120.400 -0.052 0.000 2.032 32 K HA -0.146 4.193 4.320 0.031 0.000 0.209 32 K C 2.103 178.675 176.600 -0.046 0.000 1.048 32 K CA 1.520 57.784 56.287 -0.039 0.000 0.927 32 K CB -0.493 31.991 32.500 -0.027 0.000 0.712 32 K HN 0.302 nan 8.250 nan 0.000 0.441 33 V N 1.490 121.371 119.914 -0.055 0.000 2.343 33 V HA -0.277 3.861 4.120 0.031 0.000 0.247 33 V C 2.382 178.435 176.094 -0.067 0.000 1.051 33 V CA 2.029 64.300 62.300 -0.049 0.000 1.036 33 V CB -0.736 31.060 31.823 -0.044 0.000 0.654 33 V HN 0.391 nan 8.190 nan 0.000 0.451 34 A N 0.077 122.804 122.820 -0.155 0.000 1.873 34 A HA -0.235 4.103 4.320 0.031 0.000 0.218 34 A C 2.175 179.729 177.584 -0.051 0.000 1.193 34 A CA 2.265 54.144 52.037 -0.262 0.000 0.629 34 A CB -0.629 17.974 19.000 -0.662 0.000 0.826 34 A HN 0.513 nan 8.150 nan 0.000 0.447 35 I N -0.155 120.384 120.570 -0.052 0.000 2.286 35 I HA -0.246 3.943 4.170 0.031 0.000 0.248 35 I C 1.746 177.846 176.117 -0.029 0.000 1.115 35 I CA 1.497 62.788 61.300 -0.015 0.000 1.392 35 I CB -0.538 37.456 38.000 -0.009 0.000 1.065 35 I HN 0.260 nan 8.210 nan 0.000 0.418 36 D N 0.446 120.829 120.400 -0.029 0.000 2.178 36 D HA -0.124 4.534 4.640 0.031 0.000 0.201 36 D C 1.940 178.219 176.300 -0.035 0.000 0.980 36 D CA 1.447 55.432 54.000 -0.024 0.000 0.842 36 D CB -0.096 40.694 40.800 -0.015 0.000 0.948 36 D HN 0.380 nan 8.370 nan 0.000 0.472 37 V N -3.845 116.042 119.914 -0.045 0.000 3.444 37 V HA 0.629 4.767 4.120 0.031 0.000 0.308 37 V C 1.237 177.155 176.094 -0.293 0.000 1.371 37 V CA 0.638 62.895 62.300 -0.072 0.000 1.141 37 V CB 0.386 32.216 31.823 0.012 0.000 1.037 37 V HN 0.211 nan 8.190 nan 0.000 0.433 38 G N -1.036 107.543 108.800 -0.367 0.000 2.367 38 G HA2 -0.183 3.796 3.960 0.031 0.000 0.181 38 G HA3 -0.183 3.796 3.960 0.031 0.000 0.181 38 G C -0.245 174.223 174.900 -0.720 0.000 1.000 38 G CA -0.158 44.582 45.100 -0.600 0.000 0.693 38 G HN 0.466 nan 8.290 nan 0.000 0.480 39 Y N 1.075 120.924 120.300 -0.753 0.000 2.411 39 Y HA 0.598 5.166 4.550 0.031 0.000 0.333 39 Y C 1.673 177.547 175.900 -0.044 0.000 1.186 39 Y CA 0.076 58.000 58.100 -0.293 0.000 1.381 39 Y CB 0.728 39.104 38.460 -0.139 0.000 1.273 39 Y HN -0.026 nan 8.280 nan 0.000 0.546 40 R N 0.923 121.584 120.500 0.268 0.000 2.549 40 R HA 0.080 4.439 4.340 0.031 0.000 0.344 40 R C -0.783 175.719 176.300 0.336 0.000 0.979 40 R CA -0.071 56.169 56.100 0.234 0.000 1.140 40 R CB 0.061 30.474 30.300 0.188 0.000 1.377 40 R HN 0.800 nan 8.270 nan 0.000 0.541 41 H N 0.284 119.511 119.070 0.261 0.000 2.667 41 H HA 0.439 5.013 4.556 0.031 0.000 0.353 41 H C -1.049 174.431 175.328 0.253 0.000 1.072 41 H CA -0.696 55.519 56.048 0.279 0.000 1.214 41 H CB 1.425 31.331 29.762 0.240 0.000 1.600 41 H HN -0.195 nan 8.280 nan 0.000 0.527 42 I N 4.188 125.015 120.570 0.429 0.000 2.466 42 I HA 0.119 4.307 4.170 0.031 0.000 0.289 42 I C -0.463 175.832 176.117 0.297 0.000 1.026 42 I CA -0.577 60.860 61.300 0.229 0.000 1.078 42 I CB 1.444 39.530 38.000 0.143 0.000 1.249 42 I HN 0.730 nan 8.210 nan 0.000 0.429 43 D N 5.094 125.611 120.400 0.195 0.000 2.274 43 D HA 0.556 5.215 4.640 0.031 0.000 0.239 43 D C -0.867 175.576 176.300 0.237 0.000 1.104 43 D CA 0.129 54.271 54.000 0.237 0.000 0.840 43 D CB 1.013 41.936 40.800 0.206 0.000 1.100 43 D HN 0.528 nan 8.370 nan 0.000 0.477 44 C N 2.761 122.174 119.300 0.189 0.000 2.913 44 C HA 1.040 5.519 4.460 0.031 0.000 0.322 44 C C -0.464 174.469 174.990 -0.095 0.000 1.292 44 C CA -0.639 58.471 59.018 0.153 0.000 1.649 44 C CB 0.995 28.797 27.740 0.103 0.000 2.139 44 C HN 0.798 nan 8.230 nan 0.000 0.475 45 A N -0.765 121.859 122.820 -0.326 0.000 2.577 45 A HA 0.585 4.924 4.320 0.031 0.000 0.297 45 A C -0.077 177.322 177.584 -0.308 0.000 1.060 45 A CA -0.269 51.439 52.037 -0.549 0.000 0.697 45 A CB 0.225 18.486 19.000 -1.232 0.000 1.281 45 A HN 1.094 nan 8.150 nan 0.000 0.402 46 H N 1.640 120.603 119.070 -0.177 0.000 2.387 46 H HA -0.116 4.458 4.556 0.031 0.000 0.299 46 H C 1.538 176.732 175.328 -0.223 0.000 1.099 46 H CA 3.080 59.062 56.048 -0.111 0.000 1.315 46 H CB 0.336 30.066 29.762 -0.054 0.000 1.380 46 H HN 0.466 nan 8.280 nan 0.000 0.513 47 V N 0.226 119.833 119.914 -0.512 0.000 3.078 47 V HA -0.190 3.949 4.120 0.031 0.000 0.265 47 V C 1.172 177.128 176.094 -0.230 0.000 1.122 47 V CA 1.196 62.964 62.300 -0.887 0.000 1.141 47 V CB -0.801 30.179 31.823 -1.405 0.000 0.735 47 V HN 0.514 nan 8.190 nan 0.000 0.498 48 Y N 0.273 120.517 120.300 -0.094 0.000 2.509 48 Y HA 0.080 4.650 4.550 0.033 0.000 0.293 48 Y C 1.807 177.743 175.900 0.061 0.000 1.133 48 Y CA -0.099 58.048 58.100 0.079 0.000 1.283 48 Y CB -0.886 37.668 38.460 0.157 0.000 1.001 48 Y HN 0.457 nan 8.280 nan 0.000 0.555 49 Q N 0.014 119.883 119.800 0.116 0.000 2.503 49 Q HA -0.287 4.072 4.340 0.031 0.000 0.267 49 Q C 0.121 176.182 176.000 0.100 0.000 1.030 49 Q CA 0.989 56.842 55.803 0.084 0.000 1.041 49 Q CB -2.321 26.493 28.738 0.128 0.000 1.406 49 Q HN 0.892 nan 8.270 nan 0.000 0.524 50 N N -2.321 116.453 118.700 0.123 0.000 2.167 50 N HA 0.128 4.887 4.740 0.031 0.000 0.234 50 N C 0.562 176.130 175.510 0.096 0.000 1.312 50 N CA -0.392 52.721 53.050 0.106 0.000 0.861 50 N CB 0.484 39.039 38.487 0.114 0.000 1.217 50 N HN 0.115 nan 8.380 nan 0.000 0.504 51 E N 1.368 121.625 120.200 0.095 0.000 2.204 51 E HA -0.169 4.200 4.350 0.031 0.000 0.195 51 E C 1.372 178.008 176.600 0.059 0.000 0.990 51 E CA 0.656 57.105 56.400 0.082 0.000 0.821 51 E CB -0.099 29.653 29.700 0.086 0.000 0.750 51 E HN 0.470 nan 8.360 nan 0.000 0.477 52 N N 0.839 119.574 118.700 0.058 0.000 2.166 52 N HA -0.201 4.557 4.740 0.031 0.000 0.186 52 N C 1.409 176.937 175.510 0.030 0.000 1.019 52 N CA 1.003 54.077 53.050 0.041 0.000 0.856 52 N CB 0.188 38.701 38.487 0.043 0.000 0.993 52 N HN 0.081 nan 8.380 nan 0.000 0.426 53 E N 0.000 120.221 120.200 0.035 0.000 2.152 53 E HA -0.049 4.319 4.350 0.031 0.000 0.192 53 E C 2.053 178.666 176.600 0.022 0.000 0.983 53 E CA 0.364 56.779 56.400 0.025 0.000 0.818 53 E CB 0.053 29.769 29.700 0.027 0.000 0.758 53 E HN 0.124 nan 8.360 nan 0.000 0.467 54 V N 0.569 120.503 119.914 0.033 0.000 2.343 54 V HA -0.220 3.918 4.120 0.031 0.000 0.247 54 V C 2.264 178.366 176.094 0.013 0.000 1.051 54 V CA 2.056 64.373 62.300 0.028 0.000 1.036 54 V CB -1.066 30.787 31.823 0.049 0.000 0.654 54 V HN 0.451 nan 8.190 nan 0.000 0.451 55 G N -0.238 108.569 108.800 0.012 0.000 2.440 55 G HA2 -0.215 3.764 3.960 0.031 0.000 0.218 55 G HA3 -0.215 3.764 3.960 0.031 0.000 0.218 55 G C 1.673 176.569 174.900 -0.006 0.000 1.154 55 G CA 1.208 46.306 45.100 -0.003 0.000 0.767 55 G HN 0.386 nan 8.290 nan 0.000 0.552 56 V N 1.527 121.441 119.914 0.000 0.000 2.332 56 V HA -0.188 3.951 4.120 0.031 0.000 0.248 56 V C 3.305 179.396 176.094 -0.006 0.000 1.055 56 V CA 2.107 64.406 62.300 -0.002 0.000 1.038 56 V CB -0.872 30.952 31.823 0.001 0.000 0.651 56 V HN 0.496 nan 8.190 nan 0.000 0.450 57 A N -0.138 122.678 122.820 -0.006 0.000 1.873 57 A HA -0.142 4.197 4.320 0.031 0.000 0.215 57 A C 2.175 179.752 177.584 -0.012 0.000 1.186 57 A CA 1.826 53.857 52.037 -0.011 0.000 0.616 57 A CB -0.500 18.492 19.000 -0.014 0.000 0.823 57 A HN 0.500 nan 8.150 nan 0.000 0.442 58 I N -0.730 119.833 120.570 -0.012 0.000 2.179 58 I HA -0.289 3.900 4.170 0.031 0.000 0.242 58 I C 2.766 178.871 176.117 -0.020 0.000 1.088 58 I CA 1.817 63.107 61.300 -0.016 0.000 1.357 58 I CB -0.329 37.657 38.000 -0.024 0.000 1.051 58 I HN 0.393 nan 8.210 nan 0.000 0.409 59 Q N 1.305 121.093 119.800 -0.021 0.000 2.096 59 Q HA -0.271 4.087 4.340 0.031 0.000 0.204 59 Q C 1.971 177.962 176.000 -0.014 0.000 0.982 59 Q CA 1.937 57.727 55.803 -0.020 0.000 0.850 59 Q CB -0.225 28.502 28.738 -0.018 0.000 0.901 59 Q HN 0.472 nan 8.270 nan 0.000 0.422 60 E N -0.861 119.333 120.200 -0.011 0.000 2.072 60 E HA -0.167 4.202 4.350 0.031 0.000 0.191 60 E C 1.623 178.218 176.600 -0.009 0.000 0.985 60 E CA 1.042 57.437 56.400 -0.009 0.000 0.801 60 E CB 0.116 29.811 29.700 -0.008 0.000 0.750 60 E HN 0.139 nan 8.360 nan 0.000 0.452 61 K N 0.250 120.644 120.400 -0.009 0.000 2.155 61 K HA -0.079 4.259 4.320 0.031 0.000 0.203 61 K C 2.198 178.795 176.600 -0.006 0.000 1.052 61 K CA 0.605 56.888 56.287 -0.007 0.000 0.948 61 K CB -0.183 32.313 32.500 -0.007 0.000 0.728 61 K HN 0.259 nan 8.250 nan 0.000 0.448 62 L N 0.472 121.690 121.223 -0.009 0.000 2.027 62 L HA -0.091 4.267 4.340 0.031 0.000 0.206 62 L C 2.817 179.684 176.870 -0.006 0.000 1.074 62 L CA 1.179 56.014 54.840 -0.008 0.000 0.745 62 L CB -0.413 41.637 42.059 -0.016 0.000 0.898 62 L HN 0.155 nan 8.230 nan 0.000 0.433 63 R N 0.687 121.183 120.500 -0.007 0.000 2.096 63 R HA -0.180 4.179 4.340 0.031 0.000 0.235 63 R C 1.868 178.166 176.300 -0.003 0.000 1.127 63 R CA 1.479 57.576 56.100 -0.005 0.000 0.968 63 R CB -0.109 30.187 30.300 -0.006 0.000 0.861 63 R HN 0.399 nan 8.270 nan 0.000 0.440 64 E N 0.563 120.761 120.200 -0.003 0.000 2.478 64 E HA -0.112 4.257 4.350 0.031 0.000 0.198 64 E C -0.178 176.421 176.600 -0.001 0.000 1.046 64 E CA 0.196 56.595 56.400 -0.002 0.000 0.870 64 E CB 0.187 29.885 29.700 -0.003 0.000 0.818 64 E HN 0.323 nan 8.360 nan 0.000 0.527 65 Q N -0.880 118.920 119.800 -0.000 0.000 2.457 65 Q HA -0.226 4.133 4.340 0.031 0.000 0.283 65 Q C 0.979 176.981 176.000 0.002 0.000 1.234 65 Q CA 0.303 56.107 55.803 0.002 0.000 0.877 65 Q CB -1.889 26.850 28.738 0.002 0.000 1.250 65 Q HN 0.234 nan 8.270 nan 0.000 0.481 66 V N -1.320 118.595 119.914 0.001 0.000 2.548 66 V HA -0.038 4.101 4.120 0.031 0.000 0.249 66 V C 0.983 177.079 176.094 0.004 0.000 1.055 66 V CA 1.640 63.941 62.300 0.001 0.000 1.065 66 V CB 0.541 32.363 31.823 -0.002 0.000 0.681 66 V HN 0.335 nan 8.190 nan 0.000 0.462 67 V N -0.501 119.417 119.914 0.007 0.000 3.087 67 V HA 0.468 4.607 4.120 0.031 0.000 0.306 67 V C -1.113 174.990 176.094 0.014 0.000 1.187 67 V CA -0.996 61.312 62.300 0.013 0.000 0.999 67 V CB 2.551 34.385 31.823 0.019 0.000 1.049 67 V HN 0.075 nan 8.190 nan 0.000 0.431 68 K N 2.075 122.488 120.400 0.021 0.000 2.098 68 K HA 0.416 4.755 4.320 0.031 0.000 0.261 68 K C 0.728 177.346 176.600 0.029 0.000 0.987 68 K CA -0.561 55.740 56.287 0.023 0.000 0.916 68 K CB 1.429 33.945 32.500 0.027 0.000 1.039 68 K HN 0.667 nan 8.250 nan 0.000 0.455 69 R N 1.864 122.380 120.500 0.027 0.000 2.105 69 R HA -0.192 4.167 4.340 0.031 0.000 0.239 69 R C 1.499 177.839 176.300 0.067 0.000 1.135 69 R CA 2.039 58.152 56.100 0.022 0.000 0.967 69 R CB -0.223 30.089 30.300 0.020 0.000 0.861 69 R HN 0.719 nan 8.270 nan 0.000 0.442 70 E N 0.291 120.545 120.200 0.092 0.000 2.268 70 E HA -0.150 4.218 4.350 0.031 0.000 0.195 70 E C 1.148 177.808 176.600 0.101 0.000 0.995 70 E CA 1.452 57.918 56.400 0.110 0.000 0.836 70 E CB 0.056 29.802 29.700 0.076 0.000 0.763 70 E HN 0.594 nan 8.360 nan 0.000 0.491 71 E N -0.526 119.723 120.200 0.082 0.000 2.385 71 E HA 0.074 4.443 4.350 0.031 0.000 0.194 71 E C 0.048 176.718 176.600 0.117 0.000 1.013 71 E CA -0.086 56.367 56.400 0.088 0.000 0.866 71 E CB 0.271 30.008 29.700 0.062 0.000 0.832 71 E HN 0.266 nan 8.360 nan 0.000 0.500 72 L N 0.711 121.995 121.223 0.102 0.000 2.399 72 L HA 0.290 4.649 4.340 0.031 0.000 0.266 72 L C -0.495 176.472 176.870 0.163 0.000 1.114 72 L CA -0.538 54.375 54.840 0.122 0.000 0.804 72 L CB 0.655 42.743 42.059 0.049 0.000 1.146 72 L HN -0.021 nan 8.230 nan 0.000 0.451 73 F N 3.846 123.828 119.950 0.053 0.000 2.646 73 F HA 0.464 5.009 4.527 0.031 0.000 0.364 73 F C -0.604 175.216 175.800 0.032 0.000 1.137 73 F CA -0.656 57.352 58.000 0.013 0.000 1.085 73 F CB 0.649 39.622 39.000 -0.045 0.000 1.331 73 F HN 0.069 nan 8.300 nan 0.000 0.472 74 I N 6.605 127.106 120.570 -0.115 0.000 2.354 74 I HA 0.428 4.617 4.170 0.031 0.000 0.292 74 I C -0.482 175.608 176.117 -0.045 0.000 0.989 74 I CA -0.936 60.359 61.300 -0.008 0.000 1.188 74 I CB 1.288 39.238 38.000 -0.083 0.000 1.342 74 I HN 0.118 nan 8.210 nan 0.000 0.457 75 V N 5.123 125.111 119.914 0.123 0.000 2.495 75 V HA 0.643 4.782 4.120 0.031 0.000 0.298 75 V C 0.145 176.308 176.094 0.115 0.000 1.031 75 V CA -0.321 62.060 62.300 0.135 0.000 0.871 75 V CB 1.851 33.831 31.823 0.262 0.000 0.988 75 V HN 0.917 nan 8.190 nan 0.000 0.432 76 S N 3.611 119.391 115.700 0.134 0.000 2.806 76 S HA 0.777 5.266 4.470 0.031 0.000 0.306 76 S C -1.520 173.125 174.600 0.075 0.000 1.167 76 S CA -0.820 57.453 58.200 0.121 0.000 0.847 76 S CB 2.072 65.372 63.200 0.166 0.000 1.216 76 S HN 0.717 nan 8.310 nan 0.000 0.532 77 K N 1.192 121.562 120.400 -0.049 0.000 2.501 77 K HA 0.416 4.755 4.320 0.031 0.000 0.252 77 K C -1.686 174.785 176.600 -0.216 0.000 0.934 77 K CA -0.758 55.334 56.287 -0.324 0.000 0.797 77 K CB 1.946 34.178 32.500 -0.447 0.000 1.270 77 K HN 0.446 nan 8.250 nan 0.000 0.431 78 L N 3.761 124.675 121.223 -0.515 0.000 2.433 78 L HA 0.156 4.514 4.340 0.031 0.000 0.275 78 L C -0.202 176.771 176.870 0.172 0.000 1.128 78 L CA 0.074 54.816 54.840 -0.163 0.000 0.875 78 L CB 0.108 41.979 42.059 -0.313 0.000 1.171 78 L HN 0.637 nan 8.230 nan 0.000 0.463 79 W N 5.932 127.320 121.300 0.147 0.000 2.126 79 W HA 0.081 4.766 4.660 0.042 0.000 0.346 79 W C 0.854 177.444 176.519 0.119 0.000 1.279 79 W CA -0.916 56.502 57.345 0.122 0.000 1.259 79 W CB 1.263 30.769 29.460 0.077 0.000 1.133 79 W HN 0.672 nan 8.180 nan 0.000 0.592 80 C N 1.524 119.840 119.300 -1.639 0.000 2.410 80 C HA -0.208 4.271 4.460 0.031 0.000 0.281 80 C C 2.458 176.866 174.990 -0.970 0.000 1.318 80 C CA 1.848 59.885 59.018 -1.634 0.000 1.776 80 C CB -1.839 24.131 27.740 -2.950 0.000 1.942 80 C HN 0.741 nan 8.230 nan 0.000 0.508 81 T N -3.316 110.902 114.554 -0.560 0.000 3.194 81 T HA 0.025 4.394 4.350 0.031 0.000 0.251 81 T C 0.454 174.917 174.700 -0.396 0.000 1.132 81 T CA 0.631 62.555 62.100 -0.294 0.000 1.028 81 T CB -0.565 68.234 68.868 -0.116 0.000 0.976 81 T HN 0.639 nan 8.240 nan 0.000 0.535 82 Y N -0.399 119.949 120.300 0.080 0.000 2.716 82 Y HA 0.412 4.980 4.550 0.031 0.000 0.260 82 Y C 1.640 177.635 175.900 0.158 0.000 1.141 82 Y CA -1.294 56.881 58.100 0.124 0.000 1.168 82 Y CB -0.358 38.178 38.460 0.126 0.000 1.189 82 Y HN 0.407 nan 8.280 nan 0.000 0.549 83 H N -0.122 118.962 119.070 0.023 0.000 2.524 83 H HA -0.015 4.552 4.556 0.018 0.000 0.282 83 H C 0.265 175.621 175.328 0.048 0.000 1.016 83 H CA 0.094 56.154 56.048 0.020 0.000 1.270 83 H CB 0.547 30.292 29.762 -0.028 0.000 1.394 83 H HN 0.324 nan 8.280 nan 0.000 0.568 84 E N 2.025 122.326 120.200 0.169 0.000 2.442 84 E HA -0.093 4.276 4.350 0.031 0.000 0.262 84 E C 1.245 177.903 176.600 0.097 0.000 1.004 84 E CA 0.045 56.513 56.400 0.113 0.000 0.928 84 E CB 0.942 30.696 29.700 0.090 0.000 0.937 84 E HN 0.533 nan 8.360 nan 0.000 0.446 85 K N 2.313 122.756 120.400 0.071 0.000 2.113 85 K HA -0.151 4.188 4.320 0.031 0.000 0.208 85 K C 1.436 178.066 176.600 0.050 0.000 1.047 85 K CA 1.790 58.108 56.287 0.051 0.000 0.928 85 K CB -0.358 32.165 32.500 0.039 0.000 0.716 85 K HN 0.486 nan 8.250 nan 0.000 0.446 86 G N 0.774 109.608 108.800 0.056 0.000 2.848 86 G HA2 0.038 4.016 3.960 0.031 0.000 0.208 86 G HA3 0.038 4.016 3.960 0.031 0.000 0.208 86 G C 1.222 176.165 174.900 0.073 0.000 1.152 86 G CA 0.015 45.147 45.100 0.053 0.000 0.789 86 G HN 0.243 nan 8.290 nan 0.000 0.531 87 L N -0.321 120.965 121.223 0.105 0.000 2.672 87 L HA 0.159 4.517 4.340 0.031 0.000 0.236 87 L C 2.428 179.383 176.870 0.142 0.000 1.092 87 L CA -0.067 54.870 54.840 0.161 0.000 0.887 87 L CB 0.347 42.559 42.059 0.255 0.000 1.168 87 L HN 0.003 nan 8.230 nan 0.000 0.502 88 V N 0.732 120.707 119.914 0.102 0.000 2.295 88 V HA -0.297 3.841 4.120 0.031 0.000 0.246 88 V C 2.553 178.663 176.094 0.026 0.000 1.049 88 V CA 1.992 64.339 62.300 0.079 0.000 1.024 88 V CB -0.392 31.464 31.823 0.054 0.000 0.648 88 V HN 0.418 nan 8.190 nan 0.000 0.447 89 K N 0.218 120.618 120.400 -0.001 0.000 2.057 89 K HA -0.154 4.185 4.320 0.031 0.000 0.207 89 K C 2.145 178.706 176.600 -0.066 0.000 1.049 89 K CA 1.663 57.924 56.287 -0.043 0.000 0.931 89 K CB -0.611 31.867 32.500 -0.035 0.000 0.714 89 K HN 0.492 nan 8.250 nan 0.000 0.440 90 G N 0.264 109.041 108.800 -0.039 0.000 2.422 90 G HA2 -0.251 3.728 3.960 0.031 0.000 0.218 90 G HA3 -0.251 3.728 3.960 0.031 0.000 0.218 90 G C 1.540 176.353 174.900 -0.145 0.000 1.146 90 G CA 0.885 45.950 45.100 -0.059 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.129 122.571 122.820 -0.200 0.000 1.898 91 A HA -0.096 4.242 4.320 0.031 0.000 0.216 91 A C 2.586 180.009 177.584 -0.268 0.000 1.181 91 A CA 1.784 53.571 52.037 -0.417 0.000 0.620 91 A CB -1.204 17.487 19.000 -0.514 0.000 0.819 91 A HN 0.497 nan 8.150 nan 0.000 0.442 92 C N -0.524 118.654 119.300 -0.203 0.000 2.429 92 C HA -0.128 4.350 4.460 0.031 0.000 0.277 92 C C 2.801 177.608 174.990 -0.305 0.000 1.262 92 C CA 1.614 60.387 59.018 -0.409 0.000 1.733 92 C CB -1.459 25.972 27.740 -0.514 0.000 2.010 92 C HN 0.692 nan 8.230 nan 0.000 0.483 93 Q N 0.267 119.942 119.800 -0.208 0.000 2.170 93 Q HA -0.217 4.142 4.340 0.031 0.000 0.203 93 Q C 2.165 178.086 176.000 -0.131 0.000 0.976 93 Q CA 1.901 57.614 55.803 -0.151 0.000 0.858 93 Q CB -0.155 28.520 28.738 -0.104 0.000 0.907 93 Q HN 0.616 nan 8.270 nan 0.000 0.433 94 K N 0.328 120.640 120.400 -0.147 0.000 2.057 94 K HA -0.080 4.259 4.320 0.031 0.000 0.206 94 K C 1.915 178.466 176.600 -0.081 0.000 1.050 94 K CA 1.726 57.948 56.287 -0.108 0.000 0.935 94 K CB -0.506 31.903 32.500 -0.151 0.000 0.715 94 K HN -0.016 nan 8.250 nan 0.000 0.439 95 T N 1.247 115.729 114.554 -0.119 0.000 2.746 95 T HA -0.055 4.314 4.350 0.031 0.000 0.267 95 T C 1.634 176.286 174.700 -0.081 0.000 1.039 95 T CA 1.497 63.561 62.100 -0.060 0.000 1.142 95 T CB -0.194 68.635 68.868 -0.064 0.000 0.866 95 T HN 0.133 nan 8.240 nan 0.000 0.444 96 L N 0.543 121.685 121.223 -0.135 0.000 2.017 96 L HA -0.115 4.243 4.340 0.031 0.000 0.208 96 L C 2.883 179.704 176.870 -0.082 0.000 1.073 96 L CA 1.046 55.811 54.840 -0.126 0.000 0.745 96 L CB -0.548 41.423 42.059 -0.145 0.000 0.894 96 L HN 0.233 nan 8.230 nan 0.000 0.432 97 S N -0.352 115.309 115.700 -0.065 0.000 2.359 97 S HA -0.217 4.272 4.470 0.031 0.000 0.224 97 S C 1.567 176.154 174.600 -0.021 0.000 1.035 97 S CA 1.557 59.734 58.200 -0.038 0.000 1.018 97 S CB -0.305 62.878 63.200 -0.028 0.000 0.876 97 S HN 0.435 nan 8.310 nan 0.000 0.448 98 D N 1.161 121.558 120.400 -0.007 0.000 2.117 98 D HA -0.016 4.643 4.640 0.031 0.000 0.197 98 D C 1.649 177.951 176.300 0.003 0.000 0.987 98 D CA 0.828 54.837 54.000 0.016 0.000 0.829 98 D CB -0.231 40.600 40.800 0.052 0.000 0.961 98 D HN 0.315 nan 8.370 nan 0.000 0.460 99 L N -0.419 120.795 121.223 -0.016 0.000 2.554 99 L HA 0.025 4.384 4.340 0.031 0.000 0.226 99 L C 0.337 177.179 176.870 -0.046 0.000 1.137 99 L CA 0.001 54.824 54.840 -0.027 0.000 0.863 99 L CB 0.026 42.058 42.059 -0.045 0.000 0.985 99 L HN -0.074 nan 8.230 nan 0.000 0.451 100 K N 0.725 121.097 120.400 -0.046 0.000 3.150 100 K HA -0.150 4.188 4.320 0.031 0.000 0.267 100 K C -0.897 175.658 176.600 -0.074 0.000 1.028 100 K CA 0.577 56.835 56.287 -0.048 0.000 0.753 100 K CB -1.418 31.062 32.500 -0.034 0.000 1.288 100 K HN 0.211 nan 8.250 nan 0.000 0.473 101 L N -0.568 120.594 121.223 -0.102 0.000 2.319 101 L HA 0.426 4.785 4.340 0.031 0.000 0.267 101 L C 0.896 177.691 176.870 -0.125 0.000 1.011 101 L CA -0.945 53.802 54.840 -0.156 0.000 0.818 101 L CB 1.635 43.554 42.059 -0.232 0.000 1.316 101 L HN 0.064 nan 8.230 nan 0.000 0.432 102 D N -0.052 120.280 120.400 -0.113 0.000 2.379 102 D HA 0.085 4.744 4.640 0.031 0.000 0.208 102 D C -0.626 175.709 176.300 0.059 0.000 1.065 102 D CA 0.649 54.639 54.000 -0.016 0.000 0.848 102 D CB 0.670 41.495 40.800 0.042 0.000 0.949 102 D HN 0.430 nan 8.370 nan 0.000 0.509 103 Y N -1.312 118.917 120.300 -0.117 0.000 2.609 103 Y HA 0.553 5.121 4.550 0.030 0.000 0.336 103 Y C -1.624 174.176 175.900 -0.167 0.000 1.129 103 Y CA -1.403 56.607 58.100 -0.149 0.000 1.040 103 Y CB 0.790 39.163 38.460 -0.144 0.000 1.310 103 Y HN -0.356 nan 8.280 nan 0.000 0.460 104 L N 2.713 123.872 121.223 -0.107 0.000 2.334 104 L HA 0.364 4.723 4.340 0.031 0.000 0.275 104 L C 0.367 177.185 176.870 -0.088 0.000 1.036 104 L CA -0.634 54.096 54.840 -0.183 0.000 0.807 104 L CB 1.374 43.332 42.059 -0.168 0.000 1.231 104 L HN 0.839 nan 8.230 nan 0.000 0.438 105 D N 1.331 121.552 120.400 -0.299 0.000 2.194 105 D HA 0.024 4.683 4.640 0.031 0.000 0.204 105 D C -0.075 175.954 176.300 -0.450 0.000 0.964 105 D CA 1.322 55.000 54.000 -0.536 0.000 0.846 105 D CB 0.674 40.615 40.800 -1.431 0.000 0.962 105 D HN 0.081 nan 8.370 nan 0.000 0.490 106 L N -0.107 120.956 121.223 -0.268 0.000 2.526 106 L HA 0.316 4.675 4.340 0.031 0.000 0.263 106 L C -2.103 174.820 176.870 0.089 0.000 0.943 106 L CA -0.875 53.946 54.840 -0.033 0.000 0.859 106 L CB 2.128 44.259 42.059 0.120 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 5.052 125.305 120.300 -0.079 0.000 2.361 107 Y HA 0.747 5.315 4.550 0.029 0.000 0.337 107 Y C -1.455 174.407 175.900 -0.063 0.000 0.965 107 Y CA -1.068 56.983 58.100 -0.082 0.000 1.091 107 Y CB 1.551 39.945 38.460 -0.110 0.000 1.182 107 Y HN 0.574 nan 8.280 nan 0.000 0.450 108 L N 6.605 127.640 121.223 -0.313 0.000 2.334 108 L HA 0.532 4.890 4.340 0.031 0.000 0.276 108 L C -0.368 176.276 176.870 -0.377 0.000 1.014 108 L CA -1.055 53.627 54.840 -0.263 0.000 0.815 108 L CB 1.981 43.928 42.059 -0.186 0.000 1.268 108 L HN 0.520 nan 8.230 nan 0.000 0.428 109 I N 1.855 122.301 120.570 -0.207 0.000 2.505 109 I HA -0.056 4.132 4.170 0.031 0.000 0.287 109 I C 1.287 177.410 176.117 0.011 0.000 1.104 109 I CA 0.180 61.410 61.300 -0.117 0.000 1.387 109 I CB 0.477 38.481 38.000 0.006 0.000 1.404 109 I HN 0.731 nan 8.210 nan 0.000 0.528 110 H N 5.789 124.814 119.070 -0.074 0.000 2.357 110 H HA -0.042 4.532 4.556 0.030 0.000 0.301 110 H C -0.336 174.835 175.328 -0.261 0.000 1.082 110 H CA 1.031 57.023 56.048 -0.093 0.000 1.342 110 H CB 0.449 30.273 29.762 0.103 0.000 1.389 110 H HN 0.540 nan 8.280 nan 0.000 0.511 111 W N -1.100 120.229 121.300 0.048 0.000 3.033 111 W HA 0.261 4.936 4.660 0.026 0.000 0.336 111 W C -1.839 174.635 176.519 -0.075 0.000 1.173 111 W CA -2.168 55.118 57.345 -0.097 0.000 1.185 111 W CB 1.363 30.572 29.460 -0.417 0.000 1.425 111 W HN -0.149 nan 8.180 nan 0.000 0.536 112 P HA -0.056 nan 4.420 nan 0.000 0.230 112 P C 0.522 177.702 177.300 -0.199 0.000 1.158 112 P CA 0.971 63.793 63.100 -0.464 0.000 0.769 112 P CB -0.029 31.003 31.700 -1.113 0.000 0.807 113 T N -1.635 112.732 114.554 -0.312 0.000 2.729 113 T HA 0.546 4.915 4.350 0.031 0.000 0.296 113 T C 0.681 174.853 174.700 -0.881 0.000 0.928 113 T CA -0.733 60.994 62.100 -0.621 0.000 1.045 113 T CB 1.048 69.387 68.868 -0.881 0.000 0.902 113 T HN 0.001 nan 8.240 nan 0.000 0.500 114 G N 2.971 111.399 108.800 -0.619 0.000 2.372 114 G HA2 0.561 4.539 3.960 0.031 0.000 0.283 114 G HA3 0.561 4.539 3.960 0.031 0.000 0.283 114 G C -0.936 173.907 174.900 -0.095 0.000 1.177 114 G CA -0.597 44.055 45.100 -0.747 0.000 0.842 114 G HN 0.595 nan 8.290 nan 0.000 0.503 115 F N 0.016 119.739 119.950 -0.379 0.000 2.556 115 F HA 0.492 5.032 4.527 0.022 0.000 0.327 115 F C 0.655 176.372 175.800 -0.139 0.000 1.059 115 F CA -2.200 55.678 58.000 -0.204 0.000 0.953 115 F CB 1.889 40.727 39.000 -0.270 0.000 1.227 115 F HN 0.379 nan 8.300 nan 0.000 0.478 116 K N 4.466 124.934 120.400 0.113 0.000 2.491 116 K HA 0.037 4.376 4.320 0.031 0.000 0.279 116 K C -2.401 174.217 176.600 0.031 0.000 1.026 116 K CA -0.924 55.391 56.287 0.046 0.000 1.070 116 K CB 0.154 32.668 32.500 0.023 0.000 0.887 116 K HN 0.218 nan 8.250 nan 0.000 0.481 117 P HA 0.156 nan 4.420 nan 0.000 0.270 117 P C -0.080 177.211 177.300 -0.014 0.000 1.223 117 P CA -0.034 63.038 63.100 -0.046 0.000 0.785 117 P CB 1.000 32.680 31.700 -0.033 0.000 0.923 118 G N 0.742 109.527 108.800 -0.024 0.000 2.369 118 G HA2 -0.017 3.961 3.960 0.031 0.000 0.293 118 G HA3 -0.017 3.961 3.960 0.031 0.000 0.293 118 G C 0.152 175.070 174.900 0.029 0.000 1.301 118 G CA -0.549 44.559 45.100 0.014 0.000 0.913 118 G HN 0.280 nan 8.290 nan 0.000 0.540 119 K N 0.004 120.418 120.400 0.025 0.000 2.211 119 K HA 0.062 4.400 4.320 0.031 0.000 0.203 119 K C 0.852 177.408 176.600 -0.073 0.000 1.050 119 K CA 0.972 57.257 56.287 -0.004 0.000 0.945 119 K CB 0.063 32.551 32.500 -0.019 0.000 0.732 119 K HN 0.490 nan 8.250 nan 0.000 0.451 120 E N 0.389 120.583 120.200 -0.010 0.000 2.290 120 E HA 0.008 4.376 4.350 0.031 0.000 0.277 120 E C 0.055 176.776 176.600 0.201 0.000 1.035 120 E CA -0.379 56.030 56.400 0.016 0.000 0.873 120 E CB 0.499 30.244 29.700 0.074 0.000 1.029 120 E HN 0.038 nan 8.360 nan 0.000 0.419 121 F N 1.437 121.520 119.950 0.221 0.000 2.293 121 F HA 0.004 4.547 4.527 0.028 0.000 0.300 121 F C 0.695 176.747 175.800 0.420 0.000 1.086 121 F CA 0.613 58.799 58.000 0.310 0.000 1.375 121 F CB -0.008 39.018 39.000 0.043 0.000 1.045 121 F HN 0.339 nan 8.300 nan 0.000 0.516 122 F N 1.458 121.684 119.950 0.461 0.000 2.676 122 F HA 0.345 4.894 4.527 0.037 0.000 0.371 122 F C -2.423 173.396 175.800 0.032 0.000 1.141 122 F CA -2.787 55.349 58.000 0.227 0.000 1.133 122 F CB 0.953 40.051 39.000 0.164 0.000 1.376 122 F HN -0.299 nan 8.300 nan 0.000 0.491 123 P HA 0.253 nan 4.420 nan 0.000 0.280 123 P C -1.094 176.169 177.300 -0.061 0.000 1.300 123 P CA -0.021 63.084 63.100 0.008 0.000 0.785 123 P CB 0.842 32.537 31.700 -0.008 0.000 0.874 124 L N 2.852 124.065 121.223 -0.017 0.000 2.349 124 L HA 0.403 4.762 4.340 0.031 0.000 0.278 124 L C 0.686 177.540 176.870 -0.026 0.000 0.996 124 L CA -1.235 53.582 54.840 -0.039 0.000 0.825 124 L CB 0.918 42.957 42.059 -0.033 0.000 1.243 124 L HN 0.247 nan 8.230 nan 0.000 0.412 125 D N 0.974 121.353 120.400 -0.035 0.000 2.357 125 D HA -0.208 4.451 4.640 0.031 0.000 0.227 125 D C 0.719 177.004 176.300 -0.024 0.000 1.337 125 D CA 0.459 54.440 54.000 -0.031 0.000 0.889 125 D CB 0.691 41.467 40.800 -0.040 0.000 1.258 125 D HN 0.727 nan 8.370 nan 0.000 0.549 126 E N -0.825 119.363 120.200 -0.021 0.000 2.209 126 E HA -0.134 4.235 4.350 0.031 0.000 0.196 126 E C 1.742 178.330 176.600 -0.019 0.000 0.993 126 E CA 1.425 57.815 56.400 -0.017 0.000 0.819 126 E CB -0.042 29.649 29.700 -0.015 0.000 0.745 126 E HN 0.415 nan 8.360 nan 0.000 0.477 127 S N -0.677 115.008 115.700 -0.025 0.000 2.486 127 S HA 0.236 4.724 4.470 0.031 0.000 0.220 127 S C 0.611 175.192 174.600 -0.031 0.000 1.011 127 S CA 0.390 58.574 58.200 -0.027 0.000 0.921 127 S CB 0.923 64.106 63.200 -0.029 0.000 0.785 127 S HN 0.433 nan 8.310 nan 0.000 0.517 128 G N 1.555 110.334 108.800 -0.035 0.000 2.465 128 G HA2 0.267 4.245 3.960 0.031 0.000 0.681 128 G HA3 0.267 4.245 3.960 0.031 0.000 0.681 128 G C -1.158 173.710 174.900 -0.054 0.000 1.340 128 G CA -0.742 44.334 45.100 -0.040 0.000 0.884 128 G HN 0.244 nan 8.290 nan 0.000 0.650 129 N N -1.693 116.968 118.700 -0.066 0.000 4.213 129 N HA -0.109 4.650 4.740 0.031 0.000 0.315 129 N C -0.435 175.015 175.510 -0.099 0.000 2.220 129 N CA 0.586 53.588 53.050 -0.080 0.000 2.779 129 N CB -0.332 38.112 38.487 -0.070 0.000 0.345 129 N HN 1.547 nan 8.380 nan 0.000 0.568 130 V N 3.960 123.792 119.914 -0.137 0.000 2.614 130 V HA 0.326 4.465 4.120 0.031 0.000 0.291 130 V C 0.411 176.391 176.094 -0.191 0.000 1.049 130 V CA -0.348 61.809 62.300 -0.239 0.000 1.038 130 V CB 1.402 32.947 31.823 -0.463 0.000 0.980 130 V HN 0.309 nan 8.190 nan 0.000 0.481 131 V N 10.166 129.970 119.914 -0.185 0.000 2.389 131 V HA 0.271 4.410 4.120 0.031 0.000 0.264 131 V C -2.072 173.977 176.094 -0.076 0.000 1.049 131 V CA -1.360 60.872 62.300 -0.113 0.000 0.932 131 V CB 0.843 32.624 31.823 -0.069 0.000 1.011 131 V HN 0.817 nan 8.190 nan 0.000 0.475 132 P HA 0.265 nan 4.420 nan 0.000 0.276 132 P C -0.332 176.996 177.300 0.046 0.000 1.252 132 P CA -0.332 62.798 63.100 0.050 0.000 0.802 132 P CB 0.674 32.179 31.700 -0.326 0.000 1.035 133 S N -0.427 115.333 115.700 0.100 0.000 2.617 133 S HA 0.294 4.783 4.470 0.031 0.000 0.283 133 S C 0.585 175.209 174.600 0.040 0.000 1.189 133 S CA -0.446 57.784 58.200 0.049 0.000 1.036 133 S CB 0.638 63.862 63.200 0.039 0.000 1.014 133 S HN 0.506 nan 8.310 nan 0.000 0.522 134 D N 0.570 120.986 120.400 0.027 0.000 2.340 134 D HA 0.028 4.687 4.640 0.031 0.000 0.220 134 D C 0.171 176.498 176.300 0.044 0.000 1.039 134 D CA 0.002 54.016 54.000 0.023 0.000 0.866 134 D CB -0.668 40.138 40.800 0.010 0.000 0.913 134 D HN 0.444 nan 8.370 nan 0.000 0.523 135 T N 1.727 116.319 114.554 0.064 0.000 2.888 135 T HA -0.015 4.353 4.350 0.031 0.000 0.301 135 T C 0.244 175.003 174.700 0.099 0.000 1.001 135 T CA -0.405 61.745 62.100 0.082 0.000 1.147 135 T CB 0.460 69.392 68.868 0.107 0.000 0.931 135 T HN 0.209 nan 8.240 nan 0.000 0.541 136 N N 3.204 121.955 118.700 0.085 0.000 2.530 136 N HA 0.050 4.808 4.740 0.031 0.000 0.273 136 N C 1.585 177.165 175.510 0.117 0.000 1.173 136 N CA -0.414 52.688 53.050 0.087 0.000 0.967 136 N CB 0.574 39.099 38.487 0.064 0.000 1.109 136 N HN 0.517 nan 8.380 nan 0.000 0.453 137 I N 1.783 122.426 120.570 0.122 0.000 2.151 137 I HA -0.313 3.875 4.170 0.031 0.000 0.243 137 I C 1.828 178.051 176.117 0.177 0.000 1.080 137 I CA 0.901 62.296 61.300 0.158 0.000 1.339 137 I CB -0.448 37.634 38.000 0.137 0.000 1.039 137 I HN 0.441 nan 8.210 nan 0.000 0.409 138 L N 0.966 122.274 121.223 0.141 0.000 2.127 138 L HA -0.212 4.147 4.340 0.031 0.000 0.211 138 L C 2.128 179.103 176.870 0.174 0.000 1.089 138 L CA 1.791 56.727 54.840 0.160 0.000 0.757 138 L CB -1.209 40.910 42.059 0.100 0.000 0.899 138 L HN 0.253 nan 8.230 nan 0.000 0.434 139 D N -1.435 119.040 120.400 0.125 0.000 2.149 139 D HA -0.105 4.554 4.640 0.031 0.000 0.201 139 D C 2.079 178.436 176.300 0.095 0.000 0.972 139 D CA 1.373 55.432 54.000 0.099 0.000 0.835 139 D CB -0.059 40.786 40.800 0.075 0.000 0.966 139 D HN 0.283 nan 8.370 nan 0.000 0.476 140 T N 0.306 114.923 114.554 0.105 0.000 2.746 140 T HA -0.168 4.200 4.350 0.031 0.000 0.267 140 T C 1.648 176.392 174.700 0.073 0.000 1.039 140 T CA 0.686 62.813 62.100 0.045 0.000 1.142 140 T CB -0.259 68.578 68.868 -0.052 0.000 0.866 140 T HN 0.372 nan 8.240 nan 0.000 0.444 141 W N 1.853 123.142 121.300 -0.019 0.000 2.358 141 W HA -0.135 4.537 4.660 0.020 0.000 0.303 141 W C 2.567 179.091 176.519 0.008 0.000 1.208 141 W CA 1.154 58.491 57.345 -0.013 0.000 1.274 141 W CB -0.386 29.076 29.460 0.002 0.000 1.138 141 W HN 0.301 nan 8.180 nan 0.000 0.515 142 A N 0.830 123.692 122.820 0.071 0.000 1.940 142 A HA -0.123 4.216 4.320 0.031 0.000 0.219 142 A C 2.100 179.624 177.584 -0.100 0.000 1.176 142 A CA 2.539 54.559 52.037 -0.028 0.000 0.631 142 A CB -1.229 17.792 19.000 0.034 0.000 0.814 142 A HN 0.314 nan 8.150 nan 0.000 0.446 143 A N -0.950 121.824 122.820 -0.077 0.000 1.930 143 A HA -0.068 4.270 4.320 0.031 0.000 0.217 143 A C 2.151 179.654 177.584 -0.135 0.000 1.175 143 A CA 1.759 53.751 52.037 -0.074 0.000 0.627 143 A CB -0.441 18.541 19.000 -0.030 0.000 0.815 143 A HN 0.433 nan 8.150 nan 0.000 0.443 144 M N -0.234 119.216 119.600 -0.250 0.000 2.117 144 M HA -0.144 4.355 4.480 0.031 0.000 0.262 144 M C 1.841 177.918 176.300 -0.371 0.000 1.065 144 M CA 1.488 56.578 55.300 -0.350 0.000 1.114 144 M CB -1.472 30.742 32.600 -0.644 0.000 1.361 144 M HN 0.534 nan 8.290 nan 0.000 0.408 145 E N 0.002 119.948 120.200 -0.423 0.000 2.153 145 E HA -0.224 4.145 4.350 0.031 0.000 0.194 145 E C 1.917 178.496 176.600 -0.034 0.000 0.988 145 E CA 1.070 57.377 56.400 -0.156 0.000 0.811 145 E CB -0.159 29.483 29.700 -0.095 0.000 0.746 145 E HN 0.561 nan 8.360 nan 0.000 0.466 146 E N 0.854 121.010 120.200 -0.073 0.000 2.153 146 E HA -0.179 4.190 4.350 0.031 0.000 0.194 146 E C 1.978 178.545 176.600 -0.055 0.000 0.988 146 E CA 0.581 56.958 56.400 -0.039 0.000 0.811 146 E CB 0.040 29.716 29.700 -0.041 0.000 0.746 146 E HN 0.234 nan 8.360 nan 0.000 0.466 147 L N 0.004 121.174 121.223 -0.089 0.000 2.083 147 L HA -0.167 4.192 4.340 0.031 0.000 0.209 147 L C 2.420 179.218 176.870 -0.120 0.000 1.083 147 L CA 0.593 55.370 54.840 -0.105 0.000 0.752 147 L CB -0.386 41.605 42.059 -0.112 0.000 0.899 147 L HN 0.109 nan 8.230 nan 0.000 0.433 148 V N -0.353 119.475 119.914 -0.144 0.000 2.295 148 V HA -0.272 3.867 4.120 0.031 0.000 0.246 148 V C 1.870 177.891 176.094 -0.123 0.000 1.049 148 V CA 1.871 64.049 62.300 -0.204 0.000 1.024 148 V CB -0.492 31.079 31.823 -0.420 0.000 0.648 148 V HN 0.420 nan 8.190 nan 0.000 0.447 149 D N -0.492 119.892 120.400 -0.027 0.000 2.371 149 D HA -0.085 4.573 4.640 0.031 0.000 0.221 149 D C 1.847 178.131 176.300 -0.027 0.000 0.986 149 D CA 0.679 54.685 54.000 0.010 0.000 0.899 149 D CB 0.083 40.921 40.800 0.062 0.000 0.902 149 D HN 0.498 nan 8.370 nan 0.000 0.530 150 E N -0.924 119.246 120.200 -0.050 0.000 2.481 150 E HA 0.237 4.606 4.350 0.031 0.000 0.198 150 E C 1.259 177.819 176.600 -0.068 0.000 1.027 150 E CA 0.254 56.622 56.400 -0.053 0.000 0.900 150 E CB 0.620 30.287 29.700 -0.055 0.000 0.993 150 E HN 0.176 nan 8.360 nan 0.000 0.482 151 G N 0.469 109.217 108.800 -0.087 0.000 2.159 151 G HA2 -0.254 3.725 3.960 0.031 0.000 0.256 151 G HA3 -0.254 3.725 3.960 0.031 0.000 0.256 151 G C 0.831 175.677 174.900 -0.090 0.000 0.977 151 G CA 0.383 45.422 45.100 -0.103 0.000 0.652 151 G HN 0.234 nan 8.290 nan 0.000 0.531 152 L N -0.072 121.095 121.223 -0.093 0.000 2.341 152 L HA 0.320 4.679 4.340 0.031 0.000 0.214 152 L C 1.549 178.364 176.870 -0.092 0.000 1.115 152 L CA 1.959 56.743 54.840 -0.093 0.000 0.820 152 L CB -0.740 41.233 42.059 -0.143 0.000 0.944 152 L HN 0.861 nan 8.230 nan 0.000 0.452 153 V N -4.492 115.355 119.914 -0.112 0.000 2.888 153 V HA 0.440 4.579 4.120 0.031 0.000 0.309 153 V C 0.707 176.725 176.094 -0.127 0.000 1.114 153 V CA -0.924 61.316 62.300 -0.100 0.000 0.940 153 V CB 2.500 34.250 31.823 -0.122 0.000 1.021 153 V HN -0.055 nan 8.190 nan 0.000 0.426 154 K N 2.161 122.494 120.400 -0.112 0.000 2.262 154 K HA 0.534 4.872 4.320 0.031 0.000 0.200 154 K C 0.596 177.099 176.600 -0.161 0.000 1.049 154 K CA 1.316 57.504 56.287 -0.164 0.000 0.979 154 K CB 0.830 33.237 32.500 -0.155 0.000 0.773 154 K HN 1.093 nan 8.250 nan 0.000 0.474 155 A N 1.498 124.246 122.820 -0.120 0.000 2.539 155 A HA 0.676 5.014 4.320 0.031 0.000 0.296 155 A C -0.769 176.784 177.584 -0.052 0.000 1.073 155 A CA -0.916 51.073 52.037 -0.080 0.000 0.700 155 A CB 1.265 20.275 19.000 0.016 0.000 1.296 155 A HN 0.200 nan 8.150 nan 0.000 0.405 156 I N -0.935 119.613 120.570 -0.038 0.000 2.740 156 I HA 1.000 5.189 4.170 0.031 0.000 0.303 156 I C 0.176 176.396 176.117 0.171 0.000 1.044 156 I CA -0.791 60.498 61.300 -0.017 0.000 1.064 156 I CB 2.283 40.116 38.000 -0.277 0.000 1.249 156 I HN 0.906 nan 8.210 nan 0.000 0.433 157 G N 3.832 112.739 108.800 0.179 0.000 2.731 157 G HA2 0.705 4.683 3.960 0.031 0.000 0.309 157 G HA3 0.705 4.683 3.960 0.031 0.000 0.309 157 G C -1.278 173.649 174.900 0.044 0.000 1.273 157 G CA -0.773 44.436 45.100 0.182 0.000 0.798 157 G HN 0.989 nan 8.290 nan 0.000 0.509 158 I N -2.821 117.636 120.570 -0.189 0.000 3.174 158 I HA 0.903 5.092 4.170 0.031 0.000 0.313 158 I C -0.966 174.997 176.117 -0.257 0.000 1.155 158 I CA -1.082 59.938 61.300 -0.468 0.000 0.977 158 I CB 2.223 39.464 38.000 -1.265 0.000 1.248 158 I HN 0.679 nan 8.210 nan 0.000 0.453 159 S N 2.095 117.722 115.700 -0.121 0.000 2.546 159 S HA 0.425 4.914 4.470 0.031 0.000 0.272 159 S C -0.371 174.258 174.600 0.050 0.000 1.140 159 S CA -0.470 57.714 58.200 -0.028 0.000 0.920 159 S CB 0.895 64.023 63.200 -0.120 0.000 1.083 159 S HN 0.942 nan 8.310 nan 0.000 0.476 160 N N 1.156 119.865 118.700 0.016 0.000 2.741 160 N HA -0.148 4.610 4.740 0.031 0.000 0.250 160 N C -1.158 174.418 175.510 0.111 0.000 1.115 160 N CA 0.830 53.856 53.050 -0.039 0.000 0.724 160 N CB -1.479 36.617 38.487 -0.650 0.000 1.090 160 N HN 0.468 nan 8.380 nan 0.000 0.558 161 F N 1.966 121.876 119.950 -0.067 0.000 2.410 161 F HA 0.239 4.782 4.527 0.027 0.000 0.348 161 F C 1.465 177.263 175.800 -0.003 0.000 1.106 161 F CA -1.088 56.880 58.000 -0.053 0.000 1.163 161 F CB 0.608 39.570 39.000 -0.063 0.000 1.129 161 F HN 0.095 nan 8.300 nan 0.000 0.516 162 N N 1.620 120.356 118.700 0.061 0.000 2.327 162 N HA 0.003 4.761 4.740 0.031 0.000 0.257 162 N C 1.341 176.873 175.510 0.036 0.000 1.281 162 N CA -0.040 53.042 53.050 0.055 0.000 0.942 162 N CB -0.117 38.363 38.487 -0.011 0.000 1.199 162 N HN 0.696 nan 8.380 nan 0.000 0.532 163 H N -0.496 118.443 119.070 -0.218 0.000 2.289 163 H HA -0.083 4.493 4.556 0.033 0.000 0.296 163 H C 1.356 176.471 175.328 -0.354 0.000 1.091 163 H CA 1.624 57.401 56.048 -0.451 0.000 1.274 163 H CB 0.103 29.179 29.762 -1.144 0.000 1.364 163 H HN 0.397 nan 8.280 nan 0.000 0.490 164 L N 0.668 121.661 121.223 -0.383 0.000 2.549 164 L HA -0.152 4.207 4.340 0.031 0.000 0.229 164 L C 1.834 178.572 176.870 -0.220 0.000 1.158 164 L CA 1.054 55.681 54.840 -0.354 0.000 0.842 164 L CB -0.213 41.712 42.059 -0.222 0.000 0.952 164 L HN 0.533 nan 8.230 nan 0.000 0.452 165 Q N -1.851 117.865 119.800 -0.140 0.000 2.462 165 Q HA -0.025 4.333 4.340 0.031 0.000 0.224 165 Q C 2.229 178.294 176.000 0.108 0.000 0.911 165 Q CA 0.267 56.047 55.803 -0.039 0.000 0.925 165 Q CB 0.315 28.964 28.738 -0.149 0.000 1.063 165 Q HN 0.209 nan 8.270 nan 0.000 0.572 166 V N 1.939 121.929 119.914 0.126 0.000 2.282 166 V HA -0.327 3.812 4.120 0.031 0.000 0.249 166 V C 2.216 178.330 176.094 0.034 0.000 1.057 166 V CA 2.390 64.757 62.300 0.112 0.000 1.032 166 V CB -0.568 31.401 31.823 0.244 0.000 0.645 166 V HN 0.425 nan 8.190 nan 0.000 0.447 167 E N -0.340 119.847 120.200 -0.022 0.000 2.070 167 E HA -0.317 4.051 4.350 0.031 0.000 0.197 167 E C 2.249 178.804 176.600 -0.075 0.000 1.004 167 E CA 2.193 58.549 56.400 -0.073 0.000 0.805 167 E CB -0.212 29.307 29.700 -0.302 0.000 0.744 167 E HN 0.587 nan 8.360 nan 0.000 0.451 168 M N 0.352 119.903 119.600 -0.082 0.000 2.065 168 M HA -0.205 4.294 4.480 0.031 0.000 0.259 168 M C 1.906 178.163 176.300 -0.072 0.000 1.069 168 M CA 1.548 56.811 55.300 -0.061 0.000 1.110 168 M CB -0.139 32.434 32.600 -0.046 0.000 1.328 168 M HN 0.181 nan 8.290 nan 0.000 0.405 169 I N 1.090 121.595 120.570 -0.109 0.000 2.118 169 I HA -0.324 3.864 4.170 0.031 0.000 0.241 169 I C 2.449 178.426 176.117 -0.234 0.000 1.070 169 I CA 1.717 62.853 61.300 -0.272 0.000 1.327 169 I CB -1.745 35.926 38.000 -0.549 0.000 1.034 169 I HN 0.453 nan 8.210 nan 0.000 0.405 170 L N 0.359 121.486 121.223 -0.161 0.000 2.265 170 L HA -0.178 4.181 4.340 0.031 0.000 0.215 170 L C 1.446 178.285 176.870 -0.053 0.000 1.117 170 L CA 0.948 55.729 54.840 -0.098 0.000 0.782 170 L CB -0.450 41.590 42.059 -0.032 0.000 0.914 170 L HN 0.337 nan 8.230 nan 0.000 0.441 171 N N -0.249 118.422 118.700 -0.048 0.000 2.205 171 N HA 0.010 4.769 4.740 0.031 0.000 0.201 171 N C 0.316 175.812 175.510 -0.022 0.000 1.128 171 N CA 0.055 53.088 53.050 -0.027 0.000 0.867 171 N CB 0.279 38.751 38.487 -0.026 0.000 0.996 171 N HN 0.221 nan 8.380 nan 0.000 0.503 172 K N 2.504 122.887 120.400 -0.028 0.000 2.491 172 K HA 0.043 4.382 4.320 0.031 0.000 0.279 172 K C -2.439 174.168 176.600 0.012 0.000 1.026 172 K CA -0.832 55.454 56.287 -0.001 0.000 1.070 172 K CB 0.392 32.902 32.500 0.017 0.000 0.887 172 K HN -0.144 nan 8.250 nan 0.000 0.481 173 P HA 0.025 nan 4.420 nan 0.000 0.264 173 P C 0.178 177.489 177.300 0.019 0.000 1.193 173 P CA 0.840 63.948 63.100 0.013 0.000 0.763 173 P CB 0.843 32.550 31.700 0.012 0.000 0.810 174 G N 2.104 110.909 108.800 0.009 0.000 2.159 174 G HA2 -0.267 3.712 3.960 0.031 0.000 0.256 174 G HA3 -0.267 3.712 3.960 0.031 0.000 0.256 174 G C 0.006 174.913 174.900 0.010 0.000 0.977 174 G CA -0.406 44.697 45.100 0.005 0.000 0.652 174 G HN 0.592 nan 8.290 nan 0.000 0.531 175 L N 0.629 121.868 121.223 0.027 0.000 2.667 175 L HA 0.358 4.716 4.340 0.031 0.000 0.278 175 L C 1.516 178.383 176.870 -0.004 0.000 1.217 175 L CA 1.895 56.770 54.840 0.059 0.000 0.935 175 L CB 0.574 42.660 42.059 0.046 0.000 1.193 175 L HN 0.332 nan 8.230 nan 0.000 0.493 176 K N 3.605 123.982 120.400 -0.039 0.000 2.262 176 K HA 0.101 4.439 4.320 0.031 0.000 0.200 176 K C -0.621 175.705 176.600 -0.456 0.000 1.058 176 K CA 0.317 56.409 56.287 -0.325 0.000 0.974 176 K CB 0.301 32.511 32.500 -0.483 0.000 0.910 176 K HN 0.549 nan 8.250 nan 0.000 0.484 177 Y N 1.716 122.128 120.300 0.186 0.000 2.361 177 Y HA 0.332 4.900 4.550 0.029 0.000 0.337 177 Y C -0.685 175.427 175.900 0.354 0.000 0.965 177 Y CA -1.274 56.944 58.100 0.196 0.000 1.091 177 Y CB 1.522 40.050 38.460 0.113 0.000 1.182 177 Y HN -0.206 nan 8.280 nan 0.000 0.450 178 K N 4.191 124.793 120.400 0.337 0.000 2.319 178 K HA 0.197 4.536 4.320 0.031 0.000 0.265 178 K C -2.512 174.256 176.600 0.281 0.000 1.000 178 K CA -1.591 54.812 56.287 0.193 0.000 0.943 178 K CB 0.010 32.555 32.500 0.075 0.000 0.950 178 K HN 0.299 nan 8.250 nan 0.000 0.485 179 P HA -0.035 nan 4.420 nan 0.000 0.268 179 P C -0.407 176.938 177.300 0.075 0.000 1.204 179 P CA 0.194 63.350 63.100 0.092 0.000 0.768 179 P CB 0.980 32.527 31.700 -0.255 0.000 0.842 180 A N 3.351 126.237 122.820 0.110 0.000 2.030 180 A HA 0.193 4.532 4.320 0.031 0.000 0.215 180 A C 0.718 178.318 177.584 0.027 0.000 1.164 180 A CA 1.104 53.179 52.037 0.064 0.000 0.697 180 A CB 0.076 19.125 19.000 0.081 0.000 0.827 180 A HN 0.428 nan 8.150 nan 0.000 0.457 181 V N 0.194 120.122 119.914 0.022 0.000 2.971 181 V HA 0.378 4.516 4.120 0.031 0.000 0.309 181 V C -1.518 174.556 176.094 -0.034 0.000 1.130 181 V CA -0.978 61.324 62.300 0.003 0.000 0.964 181 V CB 2.077 33.920 31.823 0.033 0.000 1.029 181 V HN 0.380 nan 8.190 nan 0.000 0.427 182 N N 2.876 121.558 118.700 -0.029 0.000 2.483 182 N HA 0.299 5.058 4.740 0.031 0.000 0.267 182 N C -0.765 174.753 175.510 0.014 0.000 0.998 182 N CA -0.362 52.669 53.050 -0.033 0.000 0.918 182 N CB 1.824 40.305 38.487 -0.009 0.000 1.215 182 N HN 0.801 nan 8.380 nan 0.000 0.500 183 Q N 4.734 124.550 119.800 0.028 0.000 2.322 183 Q HA 0.475 4.834 4.340 0.031 0.000 0.256 183 Q C -0.565 175.521 176.000 0.144 0.000 0.960 183 Q CA -0.524 55.338 55.803 0.099 0.000 0.934 183 Q CB 0.500 29.308 28.738 0.116 0.000 1.200 183 Q HN 0.734 nan 8.270 nan 0.000 0.435 184 I N -0.256 120.358 120.570 0.073 0.000 2.969 184 I HA 0.546 4.735 4.170 0.031 0.000 0.307 184 I C -0.704 175.078 176.117 -0.558 0.000 1.149 184 I CA -1.238 60.009 61.300 -0.089 0.000 1.008 184 I CB 2.091 40.060 38.000 -0.053 0.000 1.232 184 I HN 0.537 nan 8.210 nan 0.000 0.435 185 E N 2.504 122.139 120.200 -0.942 0.000 2.376 185 E HA 0.291 4.660 4.350 0.031 0.000 0.266 185 E C -1.490 174.807 176.600 -0.505 0.000 1.009 185 E CA -0.146 55.615 56.400 -1.065 0.000 0.902 185 E CB 0.997 30.284 29.700 -0.689 0.000 0.972 185 E HN 0.729 nan 8.360 nan 0.000 0.439 186 C N 6.813 125.897 119.300 -0.361 0.000 2.931 186 C HA 0.538 5.017 4.460 0.031 0.000 0.370 186 C C -1.519 173.391 174.990 -0.133 0.000 1.071 186 C CA -0.305 58.533 59.018 -0.300 0.000 1.266 186 C CB 0.548 28.173 27.740 -0.192 0.000 1.691 186 C HN 1.003 nan 8.230 nan 0.000 0.511 187 H N 2.186 121.324 119.070 0.114 0.000 2.904 187 H HA 0.315 4.890 4.556 0.031 0.000 0.290 187 H C -2.902 172.589 175.328 0.271 0.000 1.437 187 H CA -1.029 55.142 56.048 0.204 0.000 1.147 187 H CB 0.490 30.337 29.762 0.143 0.000 1.824 187 H HN 0.127 nan 8.280 nan 0.000 0.505 188 P HA -0.100 nan 4.420 nan 0.000 0.223 188 P C 0.483 178.005 177.300 0.371 0.000 1.144 188 P CA 1.345 64.574 63.100 0.216 0.000 0.783 188 P CB -0.119 31.536 31.700 -0.074 0.000 0.771 189 Y N -1.868 118.784 120.300 0.587 0.000 2.466 189 Y HA 0.358 4.927 4.550 0.030 0.000 0.272 189 Y C 0.952 177.089 175.900 0.395 0.000 1.169 189 Y CA -0.569 57.827 58.100 0.494 0.000 1.285 189 Y CB -0.205 38.548 38.460 0.488 0.000 1.078 189 Y HN -0.131 nan 8.280 nan 0.000 0.523 190 L N 0.312 121.675 121.223 0.234 0.000 2.490 190 L HA 0.271 4.630 4.340 0.031 0.000 0.261 190 L C 0.808 177.609 176.870 -0.115 0.000 1.232 190 L CA 0.088 54.896 54.840 -0.053 0.000 0.892 190 L CB 0.269 42.142 42.059 -0.311 0.000 1.085 190 L HN 0.070 nan 8.230 nan 0.000 0.491 191 T N -2.110 112.457 114.554 0.022 0.000 3.067 191 T HA 0.019 4.387 4.350 0.031 0.000 0.261 191 T C 0.653 175.328 174.700 -0.042 0.000 1.110 191 T CA 0.462 62.580 62.100 0.029 0.000 1.113 191 T CB -0.143 68.789 68.868 0.107 0.000 0.917 191 T HN 0.545 nan 8.240 nan 0.000 0.499 192 Q N 0.913 120.684 119.800 -0.048 0.000 2.457 192 Q HA -0.206 4.153 4.340 0.031 0.000 0.283 192 Q C 1.007 176.964 176.000 -0.072 0.000 1.234 192 Q CA 1.056 56.827 55.803 -0.054 0.000 0.877 192 Q CB -1.408 27.288 28.738 -0.070 0.000 1.250 192 Q HN 0.850 nan 8.270 nan 0.000 0.481 193 E N 0.630 120.778 120.200 -0.087 0.000 2.077 193 E HA -0.158 4.210 4.350 0.031 0.000 0.193 193 E C 1.443 177.936 176.600 -0.178 0.000 0.989 193 E CA 0.934 57.267 56.400 -0.113 0.000 0.800 193 E CB -0.107 29.533 29.700 -0.100 0.000 0.746 193 E HN 0.457 nan 8.360 nan 0.000 0.452 194 K N 0.591 120.811 120.400 -0.300 0.000 2.002 194 K HA -0.055 4.284 4.320 0.031 0.000 0.209 194 K C 2.302 178.645 176.600 -0.428 0.000 1.048 194 K CA 0.926 56.821 56.287 -0.653 0.000 0.930 194 K CB -0.270 31.488 32.500 -1.237 0.000 0.714 194 K HN 0.114 nan 8.250 nan 0.000 0.438 195 L N 1.648 122.834 121.223 -0.061 0.000 2.093 195 L HA -0.133 4.226 4.340 0.031 0.000 0.208 195 L C 2.086 179.060 176.870 0.174 0.000 1.085 195 L CA 1.456 56.478 54.840 0.303 0.000 0.755 195 L CB -0.478 41.768 42.059 0.311 0.000 0.904 195 L HN 0.231 nan 8.230 nan 0.000 0.435 196 I N -0.163 120.431 120.570 0.040 0.000 2.226 196 I HA -0.357 3.831 4.170 0.031 0.000 0.245 196 I C 2.697 178.816 176.117 0.003 0.000 1.100 196 I CA 1.199 62.501 61.300 0.003 0.000 1.374 196 I CB -0.218 37.749 38.000 -0.056 0.000 1.057 196 I HN 0.385 nan 8.210 nan 0.000 0.413 197 Q N -0.317 119.475 119.800 -0.013 0.000 2.096 197 Q HA -0.271 4.087 4.340 0.031 0.000 0.204 197 Q C 2.220 178.246 176.000 0.043 0.000 0.982 197 Q CA 2.053 57.847 55.803 -0.013 0.000 0.850 197 Q CB -0.362 28.343 28.738 -0.055 0.000 0.901 197 Q HN 0.530 nan 8.270 nan 0.000 0.422 198 Y N 0.542 120.853 120.300 0.018 0.000 2.114 198 Y HA -0.300 4.268 4.550 0.030 0.000 0.284 198 Y C 2.344 178.296 175.900 0.085 0.000 1.143 198 Y CA 1.308 59.471 58.100 0.104 0.000 1.135 198 Y CB -0.649 37.967 38.460 0.260 0.000 0.980 198 Y HN 0.125 nan 8.280 nan 0.000 0.499 199 C N 0.632 119.924 119.300 -0.013 0.000 2.432 199 C HA -0.207 4.272 4.460 0.031 0.000 0.277 199 C C 2.661 177.556 174.990 -0.159 0.000 1.249 199 C CA 1.308 60.247 59.018 -0.131 0.000 1.725 199 C CB -1.040 26.709 27.740 0.015 0.000 2.028 199 C HN 0.617 nan 8.230 nan 0.000 0.477 200 Q N 1.247 120.989 119.800 -0.097 0.000 2.135 200 Q HA -0.136 4.223 4.340 0.031 0.000 0.204 200 Q C 2.359 178.294 176.000 -0.108 0.000 0.981 200 Q CA 2.017 57.767 55.803 -0.089 0.000 0.856 200 Q CB -1.123 27.574 28.738 -0.067 0.000 0.902 200 Q HN 0.855 nan 8.270 nan 0.000 0.425 201 S N 0.277 115.898 115.700 -0.132 0.000 2.442 201 S HA -0.062 4.426 4.470 0.031 0.000 0.236 201 S C 1.422 175.932 174.600 -0.151 0.000 1.007 201 S CA 0.713 58.841 58.200 -0.121 0.000 0.965 201 S CB 0.095 63.238 63.200 -0.095 0.000 0.773 201 S HN 0.123 nan 8.310 nan 0.000 0.504 202 K N 0.571 120.833 120.400 -0.230 0.000 2.372 202 K HA 0.313 4.651 4.320 0.031 0.000 0.200 202 K C 1.293 177.815 176.600 -0.129 0.000 1.022 202 K CA 0.535 56.697 56.287 -0.208 0.000 1.125 202 K CB 0.044 32.343 32.500 -0.335 0.000 0.855 202 K HN 0.561 nan 8.250 nan 0.000 0.524 203 G N 1.931 110.669 108.800 -0.103 0.000 2.159 203 G HA2 -0.257 3.721 3.960 0.031 0.000 0.256 203 G HA3 -0.257 3.721 3.960 0.031 0.000 0.256 203 G C 0.126 174.991 174.900 -0.059 0.000 0.977 203 G CA -0.070 44.990 45.100 -0.066 0.000 0.652 203 G HN 0.305 nan 8.290 nan 0.000 0.531 204 I N 1.284 121.805 120.570 -0.081 0.000 2.325 204 I HA 0.363 4.551 4.170 0.031 0.000 0.291 204 I C 0.826 176.911 176.117 -0.053 0.000 1.019 204 I CA -0.900 60.361 61.300 -0.065 0.000 1.302 204 I CB 1.498 39.449 38.000 -0.081 0.000 1.401 204 I HN -0.127 nan 8.210 nan 0.000 0.485 205 V N 7.655 127.546 119.914 -0.037 0.000 2.583 205 V HA 0.167 4.306 4.120 0.031 0.000 0.287 205 V C 0.293 176.372 176.094 -0.026 0.000 1.051 205 V CA -0.443 61.835 62.300 -0.037 0.000 1.010 205 V CB 1.676 33.477 31.823 -0.038 0.000 0.988 205 V HN 0.382 nan 8.190 nan 0.000 0.478 206 V N 4.237 124.134 119.914 -0.029 0.000 2.427 206 V HA 0.366 4.505 4.120 0.031 0.000 0.286 206 V C 0.345 176.435 176.094 -0.008 0.000 1.034 206 V CA -0.325 61.965 62.300 -0.017 0.000 0.893 206 V CB 1.866 33.673 31.823 -0.028 0.000 0.982 206 V HN 0.963 nan 8.190 nan 0.000 0.452 207 T N 4.383 118.952 114.554 0.025 0.000 2.795 207 T HA 0.600 4.969 4.350 0.031 0.000 0.282 207 T C 0.137 174.871 174.700 0.057 0.000 0.980 207 T CA -0.223 61.914 62.100 0.062 0.000 1.012 207 T CB 1.407 70.350 68.868 0.124 0.000 0.936 207 T HN 0.877 nan 8.240 nan 0.000 0.457 208 A N 3.845 126.688 122.820 0.039 0.000 2.269 208 A HA 0.616 4.955 4.320 0.031 0.000 0.302 208 A C -0.411 177.247 177.584 0.122 0.000 1.266 208 A CA -0.644 51.399 52.037 0.010 0.000 0.894 208 A CB -0.240 18.744 19.000 -0.025 0.000 1.147 208 A HN 0.823 nan 8.150 nan 0.000 0.537 209 Y N 1.218 121.576 120.300 0.098 0.000 2.519 209 Y HA 0.575 5.143 4.550 0.030 0.000 0.324 209 Y C 0.550 176.577 175.900 0.211 0.000 1.214 209 Y CA -1.391 56.798 58.100 0.148 0.000 1.260 209 Y CB 0.380 38.927 38.460 0.144 0.000 1.311 209 Y HN 0.758 nan 8.280 nan 0.000 0.505 210 S N 1.549 117.621 115.700 0.619 0.000 3.477 210 S HA -0.129 4.359 4.470 0.031 0.000 0.371 210 S C -1.866 172.940 174.600 0.344 0.000 0.965 210 S CA 0.666 59.149 58.200 0.472 0.000 1.239 210 S CB -1.330 62.203 63.200 0.554 0.000 0.918 210 S HN 0.827 nan 8.310 nan 0.000 0.498 211 P HA 0.001 nan 4.420 nan 0.000 0.223 211 P C 0.952 178.357 177.300 0.175 0.000 1.151 211 P CA 0.742 63.979 63.100 0.228 0.000 0.787 211 P CB 0.007 31.808 31.700 0.168 0.000 0.788 212 L N -1.663 119.640 121.223 0.133 0.000 2.628 212 L HA 0.343 4.702 4.340 0.031 0.000 0.229 212 L C 1.461 178.349 176.870 0.031 0.000 1.137 212 L CA 0.526 55.407 54.840 0.068 0.000 0.909 212 L CB -0.893 41.204 42.059 0.064 0.000 1.137 212 L HN 0.070 nan 8.230 nan 0.000 0.470 213 G N -0.081 108.738 108.800 0.032 0.000 2.148 213 G HA2 -0.347 3.631 3.960 0.031 0.000 0.254 213 G HA3 -0.347 3.631 3.960 0.031 0.000 0.254 213 G C 0.541 175.551 174.900 0.183 0.000 0.981 213 G CA 0.386 45.518 45.100 0.053 0.000 0.670 213 G HN 0.336 nan 8.290 nan 0.000 0.528 214 S N -0.356 115.433 115.700 0.149 0.000 3.524 214 S HA -0.147 4.341 4.470 0.031 0.000 0.377 214 S C 0.085 174.696 174.600 0.019 0.000 0.949 214 S CA 1.120 59.377 58.200 0.095 0.000 1.264 214 S CB -0.377 62.937 63.200 0.191 0.000 0.918 214 S HN 0.643 nan 8.310 nan 0.000 0.517 215 P HA -0.090 nan 4.420 nan 0.000 0.223 215 P C 0.761 178.004 177.300 -0.096 0.000 1.144 215 P CA 1.526 64.614 63.100 -0.021 0.000 0.783 215 P CB -0.171 31.516 31.700 -0.021 0.000 0.771 216 D N -0.699 119.597 120.400 -0.173 0.000 2.342 216 D HA -0.038 4.621 4.640 0.031 0.000 0.221 216 D C 0.710 176.756 176.300 -0.423 0.000 1.101 216 D CA -0.305 53.540 54.000 -0.258 0.000 0.837 216 D CB -0.646 39.994 40.800 -0.267 0.000 0.938 216 D HN 0.230 nan 8.370 nan 0.000 0.508 217 R N 0.816 121.041 120.500 -0.458 0.000 2.640 217 R HA 0.101 4.460 4.340 0.031 0.000 0.270 217 R C -1.754 174.071 176.300 -0.791 0.000 1.024 217 R CA -0.752 54.876 56.100 -0.786 0.000 1.085 217 R CB -0.167 29.680 30.300 -0.755 0.000 0.963 217 R HN -0.177 nan 8.270 nan 0.000 0.426 218 P HA -0.102 nan 4.420 nan 0.000 0.220 218 P C 0.118 177.321 177.300 -0.162 0.000 1.148 218 P CA 1.130 63.985 63.100 -0.407 0.000 0.803 218 P CB -0.066 31.530 31.700 -0.174 0.000 0.782 219 W N -1.875 119.478 121.300 0.088 0.000 3.123 219 W HA 0.700 5.379 4.660 0.032 0.000 0.383 219 W C 0.037 176.625 176.519 0.115 0.000 1.102 219 W CA -1.018 56.385 57.345 0.095 0.000 1.865 219 W CB -1.255 28.272 29.460 0.110 0.000 1.111 219 W HN -0.178 nan 8.180 nan 0.000 0.621 220 A N 2.568 125.421 122.820 0.056 0.000 2.520 220 A HA 0.363 4.702 4.320 0.031 0.000 0.235 220 A C 0.393 178.075 177.584 0.163 0.000 1.065 220 A CA 0.087 52.213 52.037 0.148 0.000 0.764 220 A CB 0.212 19.236 19.000 0.040 0.000 1.002 220 A HN 0.410 nan 8.150 nan 0.000 0.502 221 K N 2.582 123.091 120.400 0.182 0.000 2.316 221 K HA 0.444 4.782 4.320 0.031 0.000 0.251 221 K C -2.520 174.127 176.600 0.079 0.000 0.934 221 K CA -1.936 54.426 56.287 0.124 0.000 0.802 221 K CB 1.546 34.127 32.500 0.135 0.000 1.171 221 K HN 0.202 nan 8.250 nan 0.000 0.426 222 P HA -0.276 nan 4.420 nan 0.000 0.217 222 P C 0.760 178.061 177.300 0.003 0.000 1.148 222 P CA 1.396 64.507 63.100 0.018 0.000 0.834 222 P CB 0.192 31.899 31.700 0.013 0.000 0.783 223 E N -1.022 119.186 120.200 0.012 0.000 2.489 223 E HA -0.014 4.354 4.350 0.031 0.000 0.193 223 E C -0.241 176.335 176.600 -0.039 0.000 1.057 223 E CA 0.281 56.674 56.400 -0.012 0.000 0.866 223 E CB -0.566 29.137 29.700 0.005 0.000 0.916 223 E HN 0.216 nan 8.360 nan 0.000 0.500 224 D N 3.742 124.129 120.400 -0.022 0.000 2.357 224 D HA 0.180 4.839 4.640 0.031 0.000 0.242 224 D C -1.831 174.288 176.300 -0.302 0.000 1.153 224 D CA -1.450 52.482 54.000 -0.112 0.000 0.918 224 D CB 0.354 41.194 40.800 0.067 0.000 1.181 224 D HN 0.106 nan 8.370 nan 0.000 0.435 225 P HA 0.073 nan 4.420 nan 0.000 0.272 225 P C -0.682 176.407 177.300 -0.352 0.000 1.240 225 P CA -0.364 62.395 63.100 -0.568 0.000 0.791 225 P CB 0.684 31.771 31.700 -1.022 0.000 0.978 226 S N 0.975 116.622 115.700 -0.089 0.000 2.746 226 S HA 0.244 4.733 4.470 0.031 0.000 0.273 226 S C 1.063 175.692 174.600 0.049 0.000 1.172 226 S CA -0.726 57.466 58.200 -0.014 0.000 1.116 226 S CB -0.302 62.874 63.200 -0.039 0.000 1.057 226 S HN 0.303 nan 8.310 nan 0.000 0.483 227 L N 4.002 125.215 121.223 -0.016 0.000 2.042 227 L HA -0.115 4.243 4.340 0.031 0.000 0.210 227 L C 2.023 178.839 176.870 -0.090 0.000 1.076 227 L CA 1.519 56.248 54.840 -0.185 0.000 0.749 227 L CB -0.342 41.531 42.059 -0.310 0.000 0.893 227 L HN 0.655 nan 8.230 nan 0.000 0.432 228 L N -0.873 120.319 121.223 -0.051 0.000 2.291 228 L HA -0.141 4.217 4.340 0.031 0.000 0.214 228 L C 1.848 178.700 176.870 -0.029 0.000 1.120 228 L CA 0.929 55.750 54.840 -0.033 0.000 0.799 228 L CB -0.213 41.835 42.059 -0.019 0.000 0.925 228 L HN 0.273 nan 8.230 nan 0.000 0.446 229 E N -1.238 118.945 120.200 -0.028 0.000 2.481 229 E HA -0.016 4.353 4.350 0.031 0.000 0.198 229 E C 0.085 176.665 176.600 -0.034 0.000 1.027 229 E CA -0.272 56.111 56.400 -0.029 0.000 0.900 229 E CB 0.335 30.017 29.700 -0.030 0.000 0.993 229 E HN 0.199 nan 8.360 nan 0.000 0.482 230 D N 1.955 122.335 120.400 -0.033 0.000 2.382 230 D HA -0.014 4.644 4.640 0.031 0.000 0.259 230 D C -1.514 174.747 176.300 -0.065 0.000 1.224 230 D CA -1.915 52.055 54.000 -0.049 0.000 0.894 230 D CB 1.259 42.034 40.800 -0.041 0.000 1.127 230 D HN -0.063 nan 8.370 nan 0.000 0.487 231 P HA -0.119 nan 4.420 nan 0.000 0.219 231 P C 1.053 178.324 177.300 -0.048 0.000 1.146 231 P CA 0.998 64.066 63.100 -0.053 0.000 0.808 231 P CB 0.294 31.963 31.700 -0.052 0.000 0.779 232 R N -0.673 119.775 120.500 -0.087 0.000 2.115 232 R HA 0.068 4.427 4.340 0.031 0.000 0.226 232 R C 2.439 178.759 176.300 0.034 0.000 1.100 232 R CA 0.963 57.034 56.100 -0.048 0.000 0.980 232 R CB -0.613 29.573 30.300 -0.189 0.000 0.875 232 R HN 0.256 nan 8.270 nan 0.000 0.445 233 I N 0.832 121.402 120.570 0.000 0.000 2.406 233 I HA -0.164 4.025 4.170 0.031 0.000 0.249 233 I C 1.702 177.832 176.117 0.021 0.000 1.122 233 I CA 1.115 62.439 61.300 0.039 0.000 1.431 233 I CB -0.182 37.815 38.000 -0.004 0.000 1.087 233 I HN 0.043 nan 8.210 nan 0.000 0.424 234 K N 1.498 121.896 120.400 -0.003 0.000 2.152 234 K HA -0.116 4.222 4.320 0.031 0.000 0.206 234 K C 2.244 178.849 176.600 0.008 0.000 1.048 234 K CA 1.450 57.736 56.287 -0.002 0.000 0.933 234 K CB -0.296 32.195 32.500 -0.014 0.000 0.721 234 K HN 0.304 nan 8.250 nan 0.000 0.447 235 A N 1.251 124.079 122.820 0.013 0.000 1.902 235 A HA -0.136 4.203 4.320 0.031 0.000 0.217 235 A C 2.138 179.743 177.584 0.035 0.000 1.181 235 A CA 1.284 53.331 52.037 0.016 0.000 0.623 235 A CB -0.534 18.477 19.000 0.018 0.000 0.818 235 A HN 0.182 nan 8.150 nan 0.000 0.443 236 I N -0.359 120.252 120.570 0.069 0.000 2.252 236 I HA -0.241 3.947 4.170 0.031 0.000 0.245 236 I C 2.968 179.188 176.117 0.171 0.000 1.102 236 I CA 0.934 62.311 61.300 0.127 0.000 1.385 236 I CB -0.324 37.759 38.000 0.138 0.000 1.064 236 I HN 0.352 nan 8.210 nan 0.000 0.414 237 A N 0.858 123.734 122.820 0.093 0.000 1.883 237 A HA -0.200 4.138 4.320 0.031 0.000 0.217 237 A C 2.554 180.149 177.584 0.019 0.000 1.186 237 A CA 1.963 54.030 52.037 0.050 0.000 0.624 237 A CB -0.904 18.100 19.000 0.006 0.000 0.822 237 A HN 0.428 nan 8.150 nan 0.000 0.444 238 A N -0.295 122.528 122.820 0.005 0.000 1.908 238 A HA -0.199 4.139 4.320 0.031 0.000 0.218 238 A C 2.129 179.693 177.584 -0.035 0.000 1.181 238 A CA 2.096 54.122 52.037 -0.018 0.000 0.627 238 A CB -0.491 18.499 19.000 -0.018 0.000 0.818 238 A HN 0.576 nan 8.150 nan 0.000 0.445 239 K N -1.105 119.269 120.400 -0.043 0.000 2.103 239 K HA -0.194 4.144 4.320 0.031 0.000 0.207 239 K C 1.354 177.825 176.600 -0.214 0.000 1.048 239 K CA 1.609 57.814 56.287 -0.136 0.000 0.930 239 K CB -0.237 32.154 32.500 -0.182 0.000 0.716 239 K HN 0.679 nan 8.250 nan 0.000 0.444 240 H N 0.158 119.203 119.070 -0.042 0.000 2.526 240 H HA 0.120 4.694 4.556 0.031 0.000 0.274 240 H C -0.283 174.947 175.328 -0.162 0.000 0.999 240 H CA 0.372 56.374 56.048 -0.077 0.000 1.157 240 H CB -0.103 29.612 29.762 -0.079 0.000 1.407 240 H HN 0.370 nan 8.280 nan 0.000 0.568 241 N N 1.514 120.184 118.700 -0.050 0.000 2.727 241 N HA -0.159 4.600 4.740 0.031 0.000 0.249 241 N C -0.540 174.881 175.510 -0.148 0.000 1.048 241 N CA 0.391 53.394 53.050 -0.079 0.000 0.714 241 N CB -0.159 38.293 38.487 -0.059 0.000 0.959 241 N HN 0.262 nan 8.380 nan 0.000 0.544 242 K N 0.036 120.317 120.400 -0.199 0.000 2.395 242 K HA 0.450 4.789 4.320 0.031 0.000 0.245 242 K C 0.631 177.143 176.600 -0.146 0.000 1.017 242 K CA -0.471 55.649 56.287 -0.278 0.000 0.852 242 K CB 1.195 33.314 32.500 -0.636 0.000 1.311 242 K HN 0.150 nan 8.250 nan 0.000 0.452 243 T N -2.420 112.068 114.554 -0.110 0.000 2.849 243 T HA 0.022 4.390 4.350 0.031 0.000 0.284 243 T C 1.602 176.284 174.700 -0.030 0.000 1.004 243 T CA 0.180 62.250 62.100 -0.050 0.000 1.021 243 T CB 0.766 69.621 68.868 -0.022 0.000 1.013 243 T HN 0.698 nan 8.240 nan 0.000 0.527 244 T N -0.333 114.214 114.554 -0.012 0.000 2.684 244 T HA -0.141 4.228 4.350 0.031 0.000 0.267 244 T C 2.318 177.028 174.700 0.016 0.000 1.036 244 T CA 1.344 63.444 62.100 0.000 0.000 1.148 244 T CB -1.144 67.719 68.868 -0.008 0.000 0.863 244 T HN 0.876 nan 8.240 nan 0.000 0.436 245 A N 1.549 124.381 122.820 0.020 0.000 1.908 245 A HA -0.167 4.172 4.320 0.031 0.000 0.218 245 A C 2.485 180.108 177.584 0.064 0.000 1.181 245 A CA 1.976 54.038 52.037 0.042 0.000 0.627 245 A CB -1.026 18.000 19.000 0.045 0.000 0.818 245 A HN 0.715 nan 8.150 nan 0.000 0.445 246 Q N -0.686 119.149 119.800 0.058 0.000 2.135 246 Q HA -0.120 4.239 4.340 0.031 0.000 0.204 246 Q C 2.110 178.235 176.000 0.208 0.000 0.981 246 Q CA 1.612 57.479 55.803 0.107 0.000 0.856 246 Q CB -0.341 28.417 28.738 0.033 0.000 0.902 246 Q HN 0.506 nan 8.270 nan 0.000 0.425 247 V N 0.834 120.844 119.914 0.160 0.000 2.358 247 V HA -0.233 3.905 4.120 0.031 0.000 0.246 247 V C 2.043 178.221 176.094 0.140 0.000 1.047 247 V CA 1.446 63.864 62.300 0.197 0.000 1.035 247 V CB -0.363 31.524 31.823 0.107 0.000 0.658 247 V HN 0.360 nan 8.190 nan 0.000 0.452 248 L N -0.891 120.393 121.223 0.103 0.000 2.275 248 L HA -0.093 4.265 4.340 0.031 0.000 0.215 248 L C 2.140 179.101 176.870 0.150 0.000 1.119 248 L CA 1.272 56.187 54.840 0.125 0.000 0.790 248 L CB -0.339 41.767 42.059 0.078 0.000 0.919 248 L HN 0.301 nan 8.230 nan 0.000 0.443 249 I N -1.003 119.626 120.570 0.098 0.000 2.494 249 I HA -0.145 4.044 4.170 0.031 0.000 0.250 249 I C 2.661 178.756 176.117 -0.037 0.000 1.112 249 I CA 0.372 61.695 61.300 0.038 0.000 1.438 249 I CB -0.063 37.950 38.000 0.021 0.000 1.111 249 I HN 0.112 nan 8.210 nan 0.000 0.431 250 R N 1.197 121.669 120.500 -0.047 0.000 2.096 250 R HA -0.203 4.156 4.340 0.031 0.000 0.235 250 R C 2.157 178.392 176.300 -0.110 0.000 1.127 250 R CA 1.499 57.475 56.100 -0.207 0.000 0.968 250 R CB -0.832 29.230 30.300 -0.395 0.000 0.861 250 R HN 0.257 nan 8.270 nan 0.000 0.440 251 F N 2.417 122.285 119.950 -0.136 0.000 2.043 251 F HA -0.098 4.447 4.527 0.031 0.000 0.297 251 F C -1.004 174.733 175.800 -0.105 0.000 1.121 251 F CA 1.372 59.306 58.000 -0.109 0.000 1.199 251 F CB -1.203 37.763 39.000 -0.056 0.000 0.968 251 F HN 0.095 nan 8.300 nan 0.000 0.478 252 P HA -0.178 nan 4.420 nan 0.000 0.218 252 P C 1.980 179.122 177.300 -0.263 0.000 1.149 252 P CA 1.910 64.776 63.100 -0.391 0.000 0.817 252 P CB -0.405 31.166 31.700 -0.214 0.000 0.785 253 M N -0.553 118.918 119.600 -0.215 0.000 2.149 253 M HA -0.178 4.320 4.480 0.031 0.000 0.261 253 M C 2.129 178.308 176.300 -0.201 0.000 1.064 253 M CA 1.828 57.002 55.300 -0.211 0.000 1.102 253 M CB -0.828 31.602 32.600 -0.283 0.000 1.369 253 M HN -0.012 nan 8.290 nan 0.000 0.408 254 Q N -0.392 119.281 119.800 -0.212 0.000 2.444 254 Q HA 0.021 4.379 4.340 0.031 0.000 0.206 254 Q C 1.094 176.992 176.000 -0.170 0.000 0.948 254 Q CA 0.310 56.008 55.803 -0.175 0.000 0.946 254 Q CB 0.220 28.865 28.738 -0.154 0.000 1.027 254 Q HN 0.495 nan 8.270 nan 0.000 0.513 255 R N 0.469 120.838 120.500 -0.218 0.000 2.388 255 R HA 0.071 4.430 4.340 0.031 0.000 0.247 255 R C 0.079 176.287 176.300 -0.154 0.000 0.931 255 R CA -0.119 55.859 56.100 -0.203 0.000 1.082 255 R CB 0.097 30.219 30.300 -0.298 0.000 1.135 255 R HN 0.110 nan 8.270 nan 0.000 0.525 256 N N 0.843 119.462 118.700 -0.136 0.000 2.747 256 N HA -0.160 4.598 4.740 0.031 0.000 0.249 256 N C -1.029 174.420 175.510 -0.101 0.000 1.107 256 N CA 0.653 53.640 53.050 -0.105 0.000 0.707 256 N CB -1.113 37.323 38.487 -0.086 0.000 1.054 256 N HN 0.227 nan 8.380 nan 0.000 0.555 257 L N -0.673 120.478 121.223 -0.120 0.000 2.375 257 L HA 0.598 4.957 4.340 0.031 0.000 0.268 257 L C 0.880 177.708 176.870 -0.070 0.000 1.058 257 L CA -1.221 53.561 54.840 -0.097 0.000 0.803 257 L CB 1.259 43.243 42.059 -0.125 0.000 1.212 257 L HN -0.215 nan 8.230 nan 0.000 0.451 258 V N 1.633 121.530 119.914 -0.029 0.000 2.644 258 V HA 0.436 4.575 4.120 0.031 0.000 0.295 258 V C -0.085 176.032 176.094 0.038 0.000 1.053 258 V CA -0.443 61.870 62.300 0.020 0.000 0.987 258 V CB 2.087 33.949 31.823 0.065 0.000 1.006 258 V HN 0.471 nan 8.190 nan 0.000 0.472 259 V N 5.886 125.829 119.914 0.049 0.000 2.841 259 V HA 0.632 4.771 4.120 0.031 0.000 0.310 259 V C -0.670 175.464 176.094 0.068 0.000 1.090 259 V CA -0.573 61.758 62.300 0.053 0.000 0.930 259 V CB 2.092 33.921 31.823 0.011 0.000 1.014 259 V HN 0.799 nan 8.190 nan 0.000 0.425 260 I N 3.949 124.580 120.570 0.101 0.000 2.925 260 I HA 0.543 4.731 4.170 0.031 0.000 0.296 260 I C -2.644 173.555 176.117 0.138 0.000 1.413 260 I CA -1.797 59.554 61.300 0.085 0.000 0.932 260 I CB 1.356 39.397 38.000 0.067 0.000 1.873 260 I HN 0.367 nan 8.210 nan 0.000 0.619 261 P HA 0.011 nan 4.420 nan 0.000 0.268 261 P C -0.593 176.784 177.300 0.127 0.000 1.204 261 P CA 0.120 63.309 63.100 0.149 0.000 0.768 261 P CB 1.148 32.942 31.700 0.156 0.000 0.842 262 K N 2.227 122.684 120.400 0.095 0.000 2.156 262 K HA 0.455 4.793 4.320 0.031 0.000 0.271 262 K C -0.813 175.796 176.600 0.015 0.000 0.995 262 K CA -0.320 55.992 56.287 0.042 0.000 0.890 262 K CB 0.868 33.382 32.500 0.023 0.000 1.073 262 K HN 0.472 nan 8.250 nan 0.000 0.454 263 S N 2.067 117.759 115.700 -0.015 0.000 2.550 263 S HA 0.370 4.859 4.470 0.031 0.000 0.270 263 S C -0.271 174.298 174.600 -0.052 0.000 1.145 263 S CA -0.544 57.641 58.200 -0.026 0.000 0.852 263 S CB 1.223 64.425 63.200 0.003 0.000 1.119 263 S HN 0.415 nan 8.310 nan 0.000 0.465 264 V N 0.588 120.472 119.914 -0.050 0.000 3.380 264 V HA 0.454 4.593 4.120 0.031 0.000 0.307 264 V C 0.250 176.321 176.094 -0.039 0.000 1.434 264 V CA -0.076 62.193 62.300 -0.052 0.000 1.075 264 V CB 0.067 31.859 31.823 -0.053 0.000 0.954 264 V HN 0.684 nan 8.190 nan 0.000 0.444 265 T N 3.602 118.139 114.554 -0.028 0.000 2.738 265 T HA 0.371 4.739 4.350 0.031 0.000 0.298 265 T C -1.728 172.968 174.700 -0.007 0.000 0.962 265 T CA -0.706 61.385 62.100 -0.016 0.000 0.972 265 T CB 1.651 70.514 68.868 -0.009 0.000 0.928 265 T HN 0.189 nan 8.240 nan 0.000 0.474 266 P HA -0.134 nan 4.420 nan 0.000 0.216 266 P C 1.202 178.516 177.300 0.023 0.000 1.153 266 P CA 1.070 64.171 63.100 0.001 0.000 0.858 266 P CB 0.250 31.949 31.700 -0.002 0.000 0.789 267 E N -0.663 119.551 120.200 0.024 0.000 2.110 267 E HA -0.152 4.217 4.350 0.031 0.000 0.193 267 E C 2.063 178.696 176.600 0.055 0.000 0.988 267 E CA 1.107 57.529 56.400 0.036 0.000 0.804 267 E CB -0.549 29.166 29.700 0.025 0.000 0.745 267 E HN 0.248 nan 8.360 nan 0.000 0.458 268 R N 0.118 120.647 120.500 0.049 0.000 2.093 268 R HA 0.080 4.439 4.340 0.031 0.000 0.224 268 R C 2.360 178.727 176.300 0.113 0.000 1.101 268 R CA 0.851 56.991 56.100 0.067 0.000 0.979 268 R CB -0.287 30.040 30.300 0.045 0.000 0.877 268 R HN 0.175 nan 8.270 nan 0.000 0.441 269 I N 0.865 121.492 120.570 0.095 0.000 2.151 269 I HA -0.324 3.865 4.170 0.031 0.000 0.243 269 I C 2.613 178.909 176.117 0.299 0.000 1.080 269 I CA 1.535 62.922 61.300 0.146 0.000 1.339 269 I CB -0.458 37.535 38.000 -0.010 0.000 1.039 269 I HN 0.202 nan 8.210 nan 0.000 0.409 270 A N 0.345 123.285 122.820 0.200 0.000 1.877 270 A HA -0.274 4.065 4.320 0.031 0.000 0.216 270 A C 2.352 180.072 177.584 0.227 0.000 1.186 270 A CA 1.978 54.144 52.037 0.214 0.000 0.620 270 A CB -0.730 18.347 19.000 0.128 0.000 0.822 270 A HN 0.555 nan 8.150 nan 0.000 0.443 271 E N -0.019 120.281 120.200 0.167 0.000 2.085 271 E HA -0.262 4.107 4.350 0.031 0.000 0.194 271 E C 1.508 178.205 176.600 0.162 0.000 0.994 271 E CA 1.537 58.017 56.400 0.133 0.000 0.801 271 E CB -0.255 29.497 29.700 0.087 0.000 0.743 271 E HN 0.521 nan 8.360 nan 0.000 0.453 272 N N -0.184 118.639 118.700 0.205 0.000 2.364 272 N HA -0.134 4.625 4.740 0.031 0.000 0.183 272 N C 1.252 176.882 175.510 0.200 0.000 1.022 272 N CA 0.728 53.901 53.050 0.205 0.000 0.883 272 N CB -0.345 38.300 38.487 0.264 0.000 0.965 272 N HN 0.230 nan 8.380 nan 0.000 0.438 273 F N 1.249 121.239 119.950 0.067 0.000 2.615 273 F HA 0.152 4.697 4.527 0.030 0.000 0.297 273 F C 0.680 176.544 175.800 0.106 0.000 1.124 273 F CA 0.378 58.354 58.000 -0.040 0.000 1.451 273 F CB 0.255 39.157 39.000 -0.165 0.000 1.103 273 F HN -0.203 nan 8.300 nan 0.000 0.569 274 K N 1.143 121.643 120.400 0.166 0.000 2.751 274 K HA 0.154 4.493 4.320 0.031 0.000 0.252 274 K C 0.470 177.140 176.600 0.117 0.000 1.277 274 K CA 0.121 56.497 56.287 0.149 0.000 1.226 274 K CB 0.002 32.588 32.500 0.142 0.000 1.658 274 K HN 0.186 nan 8.250 nan 0.000 0.303 275 V N -2.929 116.987 119.914 0.003 0.000 3.330 275 V HA 0.208 4.346 4.120 0.031 0.000 0.309 275 V C 0.487 176.364 176.094 -0.361 0.000 1.481 275 V CA -0.195 62.058 62.300 -0.078 0.000 1.068 275 V CB -0.580 31.084 31.823 -0.266 0.000 0.935 275 V HN 0.261 nan 8.190 nan 0.000 0.453 276 F N 2.417 122.303 119.950 -0.108 0.000 2.664 276 F HA 0.347 4.892 4.527 0.031 0.000 0.303 276 F C 1.479 177.253 175.800 -0.043 0.000 1.092 276 F CA 0.178 58.098 58.000 -0.133 0.000 1.305 276 F CB 0.481 39.376 39.000 -0.175 0.000 1.054 276 F HN 0.366 nan 8.300 nan 0.000 0.565 277 D N -0.208 120.308 120.400 0.193 0.000 2.501 277 D HA 0.087 4.745 4.640 0.031 0.000 0.224 277 D C -0.050 176.406 176.300 0.259 0.000 1.202 277 D CA 0.016 54.130 54.000 0.190 0.000 0.829 277 D CB -0.425 40.480 40.800 0.176 0.000 1.023 277 D HN 0.197 nan 8.370 nan 0.000 0.499 278 F N -1.211 118.725 119.950 -0.025 0.000 2.686 278 F HA 0.718 5.264 4.527 0.031 0.000 0.311 278 F C -1.516 174.237 175.800 -0.079 0.000 1.128 278 F CA -1.306 56.674 58.000 -0.033 0.000 0.946 278 F CB 1.450 40.429 39.000 -0.035 0.000 1.336 278 F HN -0.225 nan 8.300 nan 0.000 0.457 279 E N 2.077 122.188 120.200 -0.149 0.000 2.256 279 E HA 0.514 4.882 4.350 0.031 0.000 0.268 279 E C -1.607 174.857 176.600 -0.227 0.000 0.877 279 E CA -0.886 55.346 56.400 -0.281 0.000 0.757 279 E CB 2.279 31.918 29.700 -0.102 0.000 1.183 279 E HN 0.800 nan 8.360 nan 0.000 0.418 280 L N 2.732 123.765 121.223 -0.317 0.000 2.397 280 L HA 0.191 4.550 4.340 0.031 0.000 0.271 280 L C 0.790 177.651 176.870 -0.015 0.000 1.148 280 L CA -0.216 54.525 54.840 -0.164 0.000 0.825 280 L CB 0.977 42.960 42.059 -0.127 0.000 1.117 280 L HN 0.544 nan 8.230 nan 0.000 0.456 281 S N 0.982 116.736 115.700 0.090 0.000 2.624 281 S HA 0.140 4.628 4.470 0.031 0.000 0.263 281 S C 1.129 175.749 174.600 0.033 0.000 1.287 281 S CA -0.543 57.697 58.200 0.066 0.000 0.990 281 S CB 1.387 64.640 63.200 0.088 0.000 0.950 281 S HN 0.599 nan 8.310 nan 0.000 0.561 282 S N 0.483 116.194 115.700 0.018 0.000 2.383 282 S HA -0.209 4.280 4.470 0.031 0.000 0.229 282 S C 1.932 176.539 174.600 0.011 0.000 1.030 282 S CA 1.577 59.782 58.200 0.010 0.000 1.002 282 S CB -0.614 62.587 63.200 0.002 0.000 0.829 282 S HN 0.833 nan 8.310 nan 0.000 0.467 283 Q N 0.917 120.727 119.800 0.016 0.000 2.084 283 Q HA -0.192 4.167 4.340 0.031 0.000 0.202 283 Q C 1.296 177.298 176.000 0.003 0.000 0.978 283 Q CA 1.583 57.391 55.803 0.009 0.000 0.844 283 Q CB -0.123 28.624 28.738 0.015 0.000 0.898 283 Q HN 0.396 nan 8.270 nan 0.000 0.426 284 D N -0.053 120.365 120.400 0.031 0.000 2.123 284 D HA -0.184 4.474 4.640 0.031 0.000 0.196 284 D C 1.933 178.217 176.300 -0.028 0.000 0.992 284 D CA 1.197 55.212 54.000 0.025 0.000 0.833 284 D CB -0.082 40.776 40.800 0.097 0.000 0.954 284 D HN 0.342 nan 8.370 nan 0.000 0.455 285 M N 0.376 119.988 119.600 0.019 0.000 2.086 285 M HA -0.094 4.404 4.480 0.031 0.000 0.261 285 M C 2.269 178.592 176.300 0.039 0.000 1.067 285 M CA 1.173 56.524 55.300 0.085 0.000 1.116 285 M CB -1.338 31.320 32.600 0.097 0.000 1.348 285 M HN -0.055 nan 8.290 nan 0.000 0.407 286 T N 0.586 115.135 114.554 -0.008 0.000 2.788 286 T HA -0.105 4.263 4.350 0.031 0.000 0.268 286 T C 1.833 176.455 174.700 -0.129 0.000 1.044 286 T CA 1.860 63.936 62.100 -0.041 0.000 1.139 286 T CB -0.297 68.554 68.868 -0.028 0.000 0.867 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.442 116.892 114.554 -0.173 0.000 2.708 287 T HA 0.024 4.392 4.350 0.031 0.000 0.266 287 T C 1.984 176.240 174.700 -0.740 0.000 1.037 287 T CA 0.927 62.834 62.100 -0.323 0.000 1.146 287 T CB -0.483 68.276 68.868 -0.182 0.000 0.865 287 T HN 0.248 nan 8.240 nan 0.000 0.435 288 L N 0.448 121.298 121.223 -0.622 0.000 2.042 288 L HA -0.061 4.298 4.340 0.031 0.000 0.210 288 L C 2.459 178.974 176.870 -0.591 0.000 1.076 288 L CA 1.086 55.414 54.840 -0.852 0.000 0.749 288 L CB -0.625 40.798 42.059 -1.060 0.000 0.893 288 L HN 0.246 nan 8.230 nan 0.000 0.432 289 L N -0.446 120.640 121.223 -0.228 0.000 2.131 289 L HA -0.193 4.165 4.340 0.031 0.000 0.210 289 L C 2.759 179.591 176.870 -0.065 0.000 1.092 289 L CA 1.399 56.247 54.840 0.013 0.000 0.759 289 L CB -0.594 41.514 42.059 0.082 0.000 0.903 289 L HN 0.408 nan 8.230 nan 0.000 0.435 290 S N -1.146 114.427 115.700 -0.211 0.000 2.507 290 S HA -0.160 4.328 4.470 0.031 0.000 0.235 290 S C 1.610 176.261 174.600 0.085 0.000 0.988 290 S CA 0.502 58.648 58.200 -0.091 0.000 0.944 290 S CB -0.459 62.671 63.200 -0.117 0.000 0.762 290 S HN 0.398 nan 8.310 nan 0.000 0.526 291 Y N 2.005 122.355 120.300 0.083 0.000 2.529 291 Y HA 0.356 4.924 4.550 0.031 0.000 0.290 291 Y C 1.010 177.054 175.900 0.240 0.000 1.177 291 Y CA -1.519 56.676 58.100 0.159 0.000 1.305 291 Y CB -1.675 36.900 38.460 0.191 0.000 1.047 291 Y HN 0.351 nan 8.280 nan 0.000 0.522 292 N N 2.302 121.186 118.700 0.307 0.000 2.356 292 N HA -0.073 4.686 4.740 0.031 0.000 0.252 292 N C 0.721 176.372 175.510 0.235 0.000 1.241 292 N CA 0.366 53.581 53.050 0.275 0.000 0.861 292 N CB 0.381 38.970 38.487 0.169 0.000 1.075 292 N HN 0.410 nan 8.380 nan 0.000 0.461 293 R N 1.179 121.831 120.500 0.253 0.000 2.544 293 R HA 0.264 4.623 4.340 0.031 0.000 0.426 293 R C -0.436 175.988 176.300 0.207 0.000 0.943 293 R CA -0.610 55.595 56.100 0.176 0.000 1.162 293 R CB -0.535 29.818 30.300 0.088 0.000 1.588 293 R HN 0.425 nan 8.270 nan 0.000 0.563 294 N N 0.755 119.584 118.700 0.214 0.000 2.735 294 N HA -0.210 4.548 4.740 0.031 0.000 0.248 294 N C -1.270 174.379 175.510 0.232 0.000 1.083 294 N CA 1.376 54.529 53.050 0.171 0.000 0.703 294 N CB -1.050 37.508 38.487 0.119 0.000 1.005 294 N HN 0.539 nan 8.380 nan 0.000 0.550 295 W N 1.617 123.009 121.300 0.154 0.000 2.331 295 W HA 0.353 5.033 4.660 0.034 0.000 0.306 295 W C 0.163 176.827 176.519 0.242 0.000 1.162 295 W CA -0.572 56.885 57.345 0.185 0.000 1.232 295 W CB 0.630 30.212 29.460 0.203 0.000 1.235 295 W HN -0.051 nan 8.180 nan 0.000 0.479 296 R N 5.125 125.294 120.500 -0.553 0.000 2.393 296 R HA 0.280 4.639 4.340 0.031 0.000 0.310 296 R C 0.663 176.490 176.300 -0.789 0.000 0.968 296 R CA -0.698 55.084 56.100 -0.529 0.000 0.867 296 R CB 1.936 32.012 30.300 -0.372 0.000 1.124 296 R HN 0.492 nan 8.270 nan 0.000 0.450 297 V N 1.262 120.883 119.914 -0.489 0.000 2.295 297 V HA -0.206 3.932 4.120 0.031 0.000 0.246 297 V C 0.705 177.042 176.094 0.406 0.000 1.049 297 V CA 1.448 63.750 62.300 0.003 0.000 1.024 297 V CB 0.043 32.038 31.823 0.287 0.000 0.648 297 V HN 0.780 nan 8.190 nan 0.000 0.447 298 C N 0.612 120.116 119.300 0.339 0.000 2.301 298 C HA 0.728 5.206 4.460 0.031 0.000 0.313 298 C C 1.157 176.380 174.990 0.388 0.000 1.121 298 C CA -0.397 58.909 59.018 0.480 0.000 1.507 298 C CB -0.053 28.110 27.740 0.704 0.000 1.975 298 C HN 0.508 nan 8.230 nan 0.000 0.425 299 A N 2.360 125.317 122.820 0.228 0.000 2.390 299 A HA 0.413 4.751 4.320 0.031 0.000 0.232 299 A C 0.895 178.757 177.584 0.464 0.000 1.233 299 A CA -0.104 52.153 52.037 0.365 0.000 0.907 299 A CB -0.163 18.923 19.000 0.142 0.000 0.967 299 A HN 1.099 nan 8.150 nan 0.000 0.512 300 L N -0.481 120.849 121.223 0.178 0.000 3.795 300 L HA -0.202 4.156 4.340 0.031 0.000 0.489 300 L C 0.676 177.597 176.870 0.086 0.000 1.259 300 L CA 0.265 55.078 54.840 -0.044 0.000 0.765 300 L CB -1.420 40.335 42.059 -0.507 0.000 1.519 300 L HN 0.488 nan 8.230 nan 0.000 0.842 301 L N -0.191 121.005 121.223 -0.045 0.000 2.362 301 L HA -0.115 4.243 4.340 0.031 0.000 0.219 301 L C 2.087 178.890 176.870 -0.113 0.000 1.134 301 L CA 1.345 56.146 54.840 -0.065 0.000 0.807 301 L CB -0.323 41.659 42.059 -0.129 0.000 0.927 301 L HN 0.883 nan 8.230 nan 0.000 0.447 302 S N -2.751 112.884 115.700 -0.109 0.000 2.603 302 S HA -0.017 4.471 4.470 0.031 0.000 0.220 302 S C 1.139 175.688 174.600 -0.085 0.000 0.967 302 S CA -0.204 57.934 58.200 -0.103 0.000 0.920 302 S CB -0.337 62.798 63.200 -0.110 0.000 0.773 302 S HN 0.400 nan 8.310 nan 0.000 0.529 303 C N 2.207 121.458 119.300 -0.082 0.000 3.240 303 C HA 0.313 4.791 4.460 0.031 0.000 0.271 303 C C 2.299 177.143 174.990 -0.243 0.000 1.534 303 C CA 0.064 59.065 59.018 -0.028 0.000 1.796 303 C CB -1.040 26.757 27.740 0.096 0.000 2.892 303 C HN 0.801 nan 8.230 nan 0.000 0.566 304 T N -1.142 113.027 114.554 -0.642 0.000 3.025 304 T HA -0.129 4.240 4.350 0.031 0.000 0.270 304 T C 1.577 176.052 174.700 -0.376 0.000 1.126 304 T CA 1.842 63.266 62.100 -1.126 0.000 1.105 304 T CB -0.227 68.231 68.868 -0.683 0.000 0.884 304 T HN 0.591 nan 8.240 nan 0.000 0.522 305 S N -0.339 115.266 115.700 -0.158 0.000 2.512 305 S HA 0.097 4.586 4.470 0.031 0.000 0.216 305 S C 0.667 175.262 174.600 -0.009 0.000 1.006 305 S CA -0.685 57.488 58.200 -0.045 0.000 0.915 305 S CB -0.619 62.538 63.200 -0.071 0.000 0.824 305 S HN 0.587 nan 8.310 nan 0.000 0.497 306 H N 3.003 122.038 119.070 -0.058 0.000 3.157 306 H HA 0.101 4.671 4.556 0.024 0.000 0.299 306 H C 0.842 176.193 175.328 0.038 0.000 0.961 306 H CA 0.803 56.848 56.048 -0.006 0.000 1.428 306 H CB 0.992 30.768 29.762 0.024 0.000 1.459 306 H HN 0.320 nan 8.280 nan 0.000 0.566 307 K N 3.101 123.545 120.400 0.072 0.000 2.074 307 K HA -0.138 4.200 4.320 0.031 0.000 0.209 307 K C 1.014 177.700 176.600 0.144 0.000 1.048 307 K CA 1.762 58.102 56.287 0.088 0.000 0.926 307 K CB 0.259 32.764 32.500 0.008 0.000 0.713 307 K HN 0.528 nan 8.250 nan 0.000 0.444 308 D N -0.366 120.163 120.400 0.215 0.000 2.319 308 D HA -0.039 4.620 4.640 0.031 0.000 0.230 308 D C -0.448 175.832 176.300 -0.033 0.000 1.094 308 D CA -0.129 53.895 54.000 0.040 0.000 0.856 308 D CB -0.357 40.433 40.800 -0.016 0.000 0.915 308 D HN 0.157 nan 8.370 nan 0.000 0.517 309 Y N 3.100 123.355 120.300 -0.076 0.000 2.805 309 Y HA -0.050 4.517 4.550 0.027 0.000 0.331 309 Y C -1.280 174.426 175.900 -0.324 0.000 1.241 309 Y CA -1.009 56.945 58.100 -0.243 0.000 1.546 309 Y CB 0.957 39.269 38.460 -0.247 0.000 1.248 309 Y HN -0.036 nan 8.280 nan 0.000 0.559 310 P HA -0.045 nan 4.420 nan 0.000 0.235 310 P C -0.048 176.984 177.300 -0.446 0.000 1.177 310 P CA 0.977 63.685 63.100 -0.654 0.000 0.785 310 P CB 0.235 31.485 31.700 -0.750 0.000 0.885 311 F N -1.040 118.554 119.950 -0.593 0.000 2.837 311 F HA 0.279 4.828 4.527 0.037 0.000 0.298 311 F C 1.864 177.667 175.800 0.004 0.000 1.161 311 F CA -0.601 57.257 58.000 -0.238 0.000 1.353 311 F CB -0.989 37.880 39.000 -0.218 0.000 0.951 311 F HN -0.059 nan 8.300 nan 0.000 0.508 312 H N -0.676 118.552 119.070 0.263 0.000 2.320 312 H HA 0.095 4.669 4.556 0.030 0.000 0.309 312 H C 0.949 176.361 175.328 0.139 0.000 1.057 312 H CA 0.613 56.789 56.048 0.215 0.000 1.374 312 H CB -0.071 29.797 29.762 0.176 0.000 1.421 312 H HN -0.005 nan 8.280 nan 0.000 0.532 313 E N 1.914 122.244 120.200 0.218 0.000 2.604 313 E HA -0.119 4.249 4.350 0.031 0.000 0.267 313 E C 1.475 178.159 176.600 0.140 0.000 0.970 313 E CA 0.219 56.688 56.400 0.115 0.000 0.956 313 E CB 0.532 30.243 29.700 0.017 0.000 0.939 313 E HN 0.390 nan 8.360 nan 0.000 0.465 314 E N 1.903 122.187 120.200 0.140 0.000 2.049 314 E HA -0.168 4.201 4.350 0.031 0.000 0.198 314 E C 0.689 177.463 176.600 0.291 0.000 1.007 314 E CA 1.380 57.906 56.400 0.210 0.000 0.809 314 E CB 0.093 29.943 29.700 0.251 0.000 0.749 314 E HN 0.454 nan 8.360 nan 0.000 0.450 315 F N 0.000 119.983 119.950 0.055 0.000 2.286 315 F HA 0.000 4.547 4.527 0.034 0.000 0.279 315 F CA 0.000 58.029 58.000 0.048 0.000 1.383 315 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574