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 3aqk_1_A DATA FIRST_RESID 18 DATA SEQUENCE VTVIPREQHA ISRKDISENA LKVMYRLNKA GYEAWLVGGG VRDLLLGKKP DATA SEQUENCE KDFDVTTNAT PEQVRKLFRN CRLVGRRFRL AHVMFGPEII EVATFRXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NIFGSIEEDA QRRDFTINSL YYSVADFTVR DATA SEQUENCE DYVGGMKDLK DGVIRLIGNP ETRYREDPVR MLRAVRFAAK LGMRISPETA DATA SEQUENCE EPIPRLATLL NDIPPAHLFE ESLKLLQAGY GYETYKLLCE YHLFQPLFPT DATA SEQUENCE ITRYFTENGD SPMERIIEQV LKNTDTRIHN DMRVNPAFLF AAMFWYPLLE DATA SEQUENCE TAQKIAQESG LTYHDAFALA MNDVLDEACR SLAIPKRLTT LTRDIWQLQL DATA SEQUENCE RMSRRQGKRA WKLLEHPKFR AAYDLLALRA EVERNAELQR LVKWWGEFQV DATA SEQUENCE SAPPDQKGML NELD 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.103 176.094 0.016 0.000 1.182 18 V CA 0.000 62.309 62.300 0.014 0.000 1.235 18 V CB 0.000 31.828 31.823 0.009 0.000 1.184 19 T N 3.060 117.626 114.554 0.019 0.000 3.415 19 T HA 0.664 5.017 4.350 0.004 0.000 0.282 19 T C -0.431 174.250 174.700 -0.031 0.000 1.007 19 T CA 0.169 62.277 62.100 0.014 0.000 0.958 19 T CB 0.593 69.527 68.868 0.111 0.000 1.171 19 T HN 1.560 nan 8.240 nan 0.000 0.500 20 V N 0.265 120.168 119.914 -0.020 0.000 3.121 20 V HA 0.594 4.716 4.120 0.004 0.000 0.263 20 V C -2.368 173.744 176.094 0.030 0.000 1.795 20 V CA -1.051 61.248 62.300 -0.002 0.000 0.979 20 V CB 2.013 33.854 31.823 0.029 0.000 1.335 20 V HN 0.480 nan 8.190 nan 0.000 0.462 21 I N 5.145 125.758 120.570 0.071 0.000 2.586 21 I HA 0.515 4.687 4.170 0.004 0.000 0.288 21 I C -2.734 173.488 176.117 0.175 0.000 1.147 21 I CA -1.488 59.877 61.300 0.108 0.000 1.047 21 I CB 2.594 40.666 38.000 0.120 0.000 1.244 21 I HN 0.446 nan 8.210 nan 0.000 0.429 22 P HA 0.228 nan 4.420 nan 0.000 0.271 22 P C 0.767 178.005 177.300 -0.104 0.000 1.220 22 P CA -0.392 62.736 63.100 0.046 0.000 0.768 22 P CB 0.896 32.607 31.700 0.019 0.000 0.848 23 R N 4.399 124.869 120.500 -0.050 0.000 2.363 23 R HA -0.370 3.972 4.340 0.004 0.000 0.189 23 R C 1.652 177.636 176.300 -0.527 0.000 1.046 23 R CA 3.115 59.108 56.100 -0.178 0.000 0.394 23 R CB -1.212 29.062 30.300 -0.043 0.000 0.716 23 R HN 0.634 nan 8.270 nan 0.000 0.256 24 E N 0.105 120.151 120.200 -0.256 0.000 2.153 24 E HA -0.271 4.081 4.350 0.004 0.000 0.194 24 E C 2.065 178.551 176.600 -0.191 0.000 0.988 24 E CA 1.408 57.693 56.400 -0.193 0.000 0.811 24 E CB -0.432 29.207 29.700 -0.102 0.000 0.746 24 E HN 0.657 nan 8.360 nan 0.000 0.466 25 Q N 1.493 121.182 119.800 -0.186 0.000 2.170 25 Q HA -0.124 4.218 4.340 0.004 0.000 0.203 25 Q C 0.787 176.760 176.000 -0.044 0.000 0.976 25 Q CA 0.827 56.575 55.803 -0.091 0.000 0.858 25 Q CB -0.115 28.596 28.738 -0.044 0.000 0.907 25 Q HN 0.584 nan 8.270 nan 0.000 0.433 26 H N -1.603 117.471 119.070 0.008 0.000 2.610 26 H HA 0.466 5.025 4.556 0.004 0.000 0.336 26 H C -0.421 174.910 175.328 0.005 0.000 1.087 26 H CA -0.280 55.761 56.048 -0.012 0.000 1.405 26 H CB 0.630 30.361 29.762 -0.051 0.000 1.460 26 H HN 0.165 nan 8.280 nan 0.000 0.538 27 A N 5.275 128.203 122.820 0.181 0.000 2.538 27 A HA -0.178 4.145 4.320 0.004 0.000 0.282 27 A C 0.952 178.662 177.584 0.211 0.000 0.945 27 A CA 0.218 52.336 52.037 0.134 0.000 1.041 27 A CB -1.109 17.944 19.000 0.087 0.000 0.791 27 A HN 0.938 nan 8.150 nan 0.000 0.445 28 I N 4.065 124.715 120.570 0.134 0.000 3.683 28 I HA -0.188 3.984 4.170 0.004 0.000 0.302 28 I C 1.337 177.575 176.117 0.202 0.000 1.225 28 I CA 0.754 62.135 61.300 0.135 0.000 1.536 28 I CB -0.324 37.722 38.000 0.076 0.000 1.561 28 I HN 0.807 nan 8.210 nan 0.000 0.666 29 S N 6.989 122.896 115.700 0.344 0.000 2.365 29 S HA -0.152 4.320 4.470 0.004 0.000 0.225 29 S C 0.415 175.159 174.600 0.240 0.000 1.039 29 S CA 1.067 59.461 58.200 0.323 0.000 1.033 29 S CB -0.138 63.368 63.200 0.510 0.000 0.887 29 S HN 0.815 nan 8.310 nan 0.000 0.447 30 R N 0.020 120.665 120.500 0.241 0.000 1.507 30 R HA -0.127 4.216 4.340 0.004 0.000 0.404 30 R C 0.258 176.673 176.300 0.193 0.000 1.291 30 R CA 0.442 56.652 56.100 0.184 0.000 1.082 30 R CB -0.672 29.706 30.300 0.130 0.000 3.235 30 R HN 0.279 nan 8.270 nan 0.000 0.491 31 K N 1.852 122.386 120.400 0.223 0.000 2.281 31 K HA -0.204 4.118 4.320 0.004 0.000 0.203 31 K C 0.705 177.377 176.600 0.120 0.000 1.046 31 K CA 2.086 58.481 56.287 0.180 0.000 0.938 31 K CB 0.104 32.751 32.500 0.245 0.000 0.737 31 K HN 0.435 nan 8.250 nan 0.000 0.458 32 D N 0.908 121.379 120.400 0.119 0.000 2.106 32 D HA -0.221 4.421 4.640 0.004 0.000 0.191 32 D C 1.571 177.925 176.300 0.091 0.000 0.997 32 D CA 1.614 55.669 54.000 0.091 0.000 0.834 32 D CB -0.369 40.481 40.800 0.083 0.000 0.956 32 D HN 0.509 nan 8.370 nan 0.000 0.448 33 I N -0.829 119.805 120.570 0.106 0.000 3.749 33 I HA 0.122 4.295 4.170 0.004 0.000 0.314 33 I C 0.342 176.570 176.117 0.186 0.000 1.278 33 I CA -0.299 61.074 61.300 0.122 0.000 1.158 33 I CB -0.455 37.611 38.000 0.110 0.000 1.018 33 I HN -0.150 nan 8.210 nan 0.000 0.435 34 S N 0.269 116.074 115.700 0.175 0.000 2.525 34 S HA 0.462 4.935 4.470 0.004 0.000 0.290 34 S C 0.035 174.743 174.600 0.181 0.000 1.152 34 S CA -0.592 57.780 58.200 0.287 0.000 1.072 34 S CB 2.363 65.644 63.200 0.135 0.000 1.027 34 S HN 0.170 nan 8.310 nan 0.000 0.500 35 E N 1.599 121.869 120.200 0.117 0.000 4.126 35 E HA 0.340 4.693 4.350 0.004 0.000 0.314 35 E C 1.247 177.805 176.600 -0.069 0.000 1.438 35 E CA -0.732 55.579 56.400 -0.147 0.000 1.682 35 E CB 0.055 29.409 29.700 -0.576 0.000 1.454 35 E HN 0.735 nan 8.360 nan 0.000 0.810 36 N N -0.029 118.632 118.700 -0.065 0.000 2.289 36 N HA -0.131 4.611 4.740 0.004 0.000 0.184 36 N C 1.373 176.963 175.510 0.134 0.000 1.016 36 N CA 1.026 54.195 53.050 0.199 0.000 0.872 36 N CB -0.113 38.706 38.487 0.553 0.000 0.973 36 N HN 0.377 nan 8.380 nan 0.000 0.433 37 A N 1.845 124.501 122.820 -0.273 0.000 1.927 37 A HA -0.174 4.148 4.320 0.004 0.000 0.220 37 A C 2.272 179.849 177.584 -0.010 0.000 1.185 37 A CA 1.182 53.031 52.037 -0.312 0.000 0.639 37 A CB -0.931 17.906 19.000 -0.270 0.000 0.820 37 A HN 0.394 nan 8.150 nan 0.000 0.451 38 L N -0.780 120.466 121.223 0.037 0.000 2.187 38 L HA -0.218 4.124 4.340 0.004 0.000 0.213 38 L C 2.344 179.265 176.870 0.085 0.000 1.100 38 L CA 2.287 57.159 54.840 0.053 0.000 0.765 38 L CB -0.305 41.767 42.059 0.023 0.000 0.904 38 L HN 0.498 nan 8.230 nan 0.000 0.437 39 K N -0.543 119.930 120.400 0.121 0.000 2.020 39 K HA -0.246 4.076 4.320 0.004 0.000 0.212 39 K C 2.018 178.755 176.600 0.228 0.000 1.050 39 K CA 2.185 58.560 56.287 0.146 0.000 0.929 39 K CB -0.396 32.243 32.500 0.231 0.000 0.714 39 K HN 0.291 nan 8.250 nan 0.000 0.443 40 V N 1.324 121.427 119.914 0.314 0.000 2.380 40 V HA -0.287 3.836 4.120 0.004 0.000 0.251 40 V C 2.158 178.446 176.094 0.324 0.000 1.063 40 V CA 1.973 64.501 62.300 0.380 0.000 1.055 40 V CB -0.265 31.747 31.823 0.316 0.000 0.657 40 V HN 0.459 nan 8.190 nan 0.000 0.455 41 M N -1.932 117.802 119.600 0.223 0.000 2.530 41 M HA -0.204 4.278 4.480 0.004 0.000 0.261 41 M C 1.705 178.146 176.300 0.236 0.000 1.067 41 M CA 1.759 57.166 55.300 0.179 0.000 1.071 41 M CB -0.249 32.405 32.600 0.090 0.000 1.405 41 M HN 0.465 nan 8.290 nan 0.000 0.478 42 Y N -1.122 119.220 120.300 0.071 0.000 2.479 42 Y HA 0.071 4.623 4.550 0.004 0.000 0.283 42 Y C 2.317 178.257 175.900 0.066 0.000 1.109 42 Y CA 0.794 58.923 58.100 0.048 0.000 1.239 42 Y CB -0.104 38.374 38.460 0.030 0.000 1.108 42 Y HN 0.094 nan 8.280 nan 0.000 0.548 43 R N 0.048 120.684 120.500 0.226 0.000 2.285 43 R HA -0.061 4.281 4.340 0.004 0.000 0.213 43 R C 1.380 177.776 176.300 0.160 0.000 1.068 43 R CA 0.663 56.822 56.100 0.099 0.000 1.004 43 R CB -0.110 30.129 30.300 -0.101 0.000 0.873 43 R HN 0.363 nan 8.270 nan 0.000 0.467 44 L N -0.766 120.606 121.223 0.250 0.000 2.189 44 L HA 0.016 4.359 4.340 0.004 0.000 0.199 44 L C 1.438 178.409 176.870 0.169 0.000 1.074 44 L CA 0.920 55.952 54.840 0.320 0.000 0.783 44 L CB -0.355 41.898 42.059 0.325 0.000 0.955 44 L HN 0.205 nan 8.230 nan 0.000 0.460 45 N N -0.170 118.554 118.700 0.041 0.000 2.513 45 N HA -0.166 4.577 4.740 0.004 0.000 0.187 45 N C 1.462 176.908 175.510 -0.108 0.000 1.056 45 N CA 0.870 53.862 53.050 -0.097 0.000 0.907 45 N CB 0.242 38.530 38.487 -0.331 0.000 0.954 45 N HN 0.301 nan 8.380 nan 0.000 0.445 46 K N -0.191 120.179 120.400 -0.051 0.000 2.225 46 K HA 0.219 4.541 4.320 0.004 0.000 0.204 46 K C 1.718 178.287 176.600 -0.052 0.000 1.047 46 K CA 0.415 56.674 56.287 -0.047 0.000 0.970 46 K CB 0.156 32.650 32.500 -0.010 0.000 0.939 46 K HN -0.012 nan 8.250 nan 0.000 0.472 47 A N 0.830 123.630 122.820 -0.034 0.000 2.248 47 A HA 0.085 4.407 4.320 0.004 0.000 0.210 47 A C 1.293 178.716 177.584 -0.268 0.000 1.174 47 A CA 1.736 53.724 52.037 -0.082 0.000 0.750 47 A CB -0.365 18.641 19.000 0.011 0.000 0.780 47 A HN 0.532 nan 8.150 nan 0.000 0.478 48 G N -2.021 106.610 108.800 -0.282 0.000 3.826 48 G HA2 -0.050 3.912 3.960 0.004 0.000 0.194 48 G HA3 -0.050 3.912 3.960 0.004 0.000 0.194 48 G C 0.083 174.818 174.900 -0.275 0.000 2.087 48 G CA -0.235 44.615 45.100 -0.418 0.000 1.230 48 G HN 0.457 nan 8.290 nan 0.000 0.393 49 Y N 3.357 123.709 120.300 0.086 0.000 2.426 49 Y HA 0.496 5.048 4.550 0.003 0.000 0.344 49 Y C 0.886 176.855 175.900 0.114 0.000 1.256 49 Y CA -0.070 58.102 58.100 0.119 0.000 1.451 49 Y CB 0.307 38.852 38.460 0.141 0.000 1.342 49 Y HN 0.435 nan 8.280 nan 0.000 0.600 50 E N 0.840 121.249 120.200 0.349 0.000 2.151 50 E HA 0.716 5.068 4.350 0.004 0.000 0.275 50 E C -1.316 175.492 176.600 0.345 0.000 0.936 50 E CA -1.132 55.434 56.400 0.277 0.000 0.777 50 E CB 1.723 31.643 29.700 0.367 0.000 1.108 50 E HN 0.658 nan 8.360 nan 0.000 0.401 51 A N 3.937 126.804 122.820 0.078 0.000 2.288 51 A HA 0.519 4.841 4.320 0.004 0.000 0.320 51 A C -1.610 175.845 177.584 -0.214 0.000 1.217 51 A CA -0.755 51.328 52.037 0.077 0.000 0.840 51 A CB 0.293 19.317 19.000 0.039 0.000 1.179 51 A HN 0.643 nan 8.150 nan 0.000 0.504 52 W N 2.384 123.785 121.300 0.168 0.000 2.532 52 W HA 0.554 5.215 4.660 0.001 0.000 0.321 52 W C -0.433 176.160 176.519 0.123 0.000 1.037 52 W CA -0.678 56.784 57.345 0.194 0.000 1.220 52 W CB 1.578 31.272 29.460 0.391 0.000 1.361 52 W HN 0.539 nan 8.180 nan 0.000 0.468 53 L N 5.511 126.795 121.223 0.103 0.000 2.357 53 L HA 0.802 5.145 4.340 0.004 0.000 0.273 53 L C -0.220 176.649 176.870 -0.001 0.000 1.080 53 L CA -0.838 53.980 54.840 -0.037 0.000 0.803 53 L CB 0.918 42.838 42.059 -0.232 0.000 1.174 53 L HN 0.372 nan 8.230 nan 0.000 0.443 54 V N 2.092 121.944 119.914 -0.102 0.000 3.165 54 V HA 0.948 5.070 4.120 0.004 0.000 0.309 54 V C 0.763 176.754 176.094 -0.172 0.000 1.267 54 V CA -0.014 62.168 62.300 -0.196 0.000 1.067 54 V CB 0.765 32.329 31.823 -0.432 0.000 1.082 54 V HN 1.307 nan 8.190 nan 0.000 0.451 55 G N 1.161 109.851 108.800 -0.185 0.000 2.690 55 G HA2 -0.355 3.607 3.960 0.004 0.000 0.362 55 G HA3 -0.355 3.607 3.960 0.004 0.000 0.362 55 G C 1.489 176.311 174.900 -0.129 0.000 1.132 55 G CA 2.084 47.093 45.100 -0.151 0.000 0.922 55 G HN 2.415 nan 8.290 nan 0.000 0.595 56 G N 0.248 108.984 108.800 -0.108 0.000 2.597 56 G HA2 0.014 3.976 3.960 0.004 0.000 0.222 56 G HA3 0.014 3.976 3.960 0.004 0.000 0.222 56 G C 1.743 176.567 174.900 -0.127 0.000 1.135 56 G CA 2.375 47.425 45.100 -0.083 0.000 0.759 56 G HN 1.697 nan 8.290 nan 0.000 0.595 57 G N -0.013 108.655 108.800 -0.220 0.000 2.570 57 G HA2 0.107 4.069 3.960 0.004 0.000 0.209 57 G HA3 0.107 4.069 3.960 0.004 0.000 0.209 57 G C 1.889 176.690 174.900 -0.164 0.000 1.168 57 G CA 1.611 46.530 45.100 -0.302 0.000 0.831 57 G HN 0.829 nan 8.290 nan 0.000 0.564 58 V N 2.018 121.867 119.914 -0.108 0.000 2.220 58 V HA -0.321 3.802 4.120 0.004 0.000 0.250 58 V C 2.735 178.803 176.094 -0.043 0.000 1.056 58 V CA 2.846 65.149 62.300 0.005 0.000 1.016 58 V CB -1.152 30.712 31.823 0.067 0.000 0.639 58 V HN 0.542 nan 8.190 nan 0.000 0.446 59 R N 0.615 121.071 120.500 -0.073 0.000 2.115 59 R HA -0.268 4.074 4.340 0.004 0.000 0.239 59 R C 2.047 178.317 176.300 -0.050 0.000 1.133 59 R CA 2.578 58.633 56.100 -0.075 0.000 0.935 59 R CB -1.593 28.646 30.300 -0.102 0.000 0.853 59 R HN 0.601 nan 8.270 nan 0.000 0.433 60 D N 1.053 121.425 120.400 -0.045 0.000 2.108 60 D HA -0.148 4.494 4.640 0.004 0.000 0.190 60 D C 2.259 178.552 176.300 -0.010 0.000 0.995 60 D CA 1.816 55.804 54.000 -0.020 0.000 0.834 60 D CB -0.292 40.498 40.800 -0.016 0.000 0.967 60 D HN 0.282 nan 8.370 nan 0.000 0.446 61 L N 0.789 122.001 121.223 -0.018 0.000 2.187 61 L HA -0.174 4.169 4.340 0.004 0.000 0.213 61 L C 2.508 179.389 176.870 0.018 0.000 1.100 61 L CA 0.254 55.098 54.840 0.008 0.000 0.765 61 L CB -0.257 41.807 42.059 0.009 0.000 0.904 61 L HN 0.167 nan 8.230 nan 0.000 0.437 62 L N -0.246 120.972 121.223 -0.008 0.000 2.056 62 L HA -0.176 4.166 4.340 0.004 0.000 0.207 62 L C 2.359 179.234 176.870 0.008 0.000 1.078 62 L CA 1.717 56.548 54.840 -0.014 0.000 0.749 62 L CB -0.593 41.433 42.059 -0.055 0.000 0.901 62 L HN 0.255 nan 8.230 nan 0.000 0.433 63 L N -0.459 120.767 121.223 0.005 0.000 2.275 63 L HA -0.032 4.310 4.340 0.004 0.000 0.215 63 L C 1.943 178.828 176.870 0.025 0.000 1.119 63 L CA 1.599 56.447 54.840 0.014 0.000 0.790 63 L CB -1.490 40.576 42.059 0.011 0.000 0.919 63 L HN 0.560 nan 8.230 nan 0.000 0.443 64 G N -0.921 107.896 108.800 0.029 0.000 2.376 64 G HA2 -0.245 3.717 3.960 0.004 0.000 0.208 64 G HA3 -0.245 3.717 3.960 0.004 0.000 0.208 64 G C 0.515 175.440 174.900 0.041 0.000 1.032 64 G CA -0.158 44.966 45.100 0.040 0.000 0.641 64 G HN 0.342 nan 8.290 nan 0.000 0.503 65 K N 2.018 122.440 120.400 0.036 0.000 2.550 65 K HA 0.179 4.502 4.320 0.004 0.000 0.280 65 K C 0.784 177.410 176.600 0.044 0.000 0.987 65 K CA 0.405 56.717 56.287 0.042 0.000 1.048 65 K CB 0.522 33.047 32.500 0.043 0.000 0.879 65 K HN 0.320 nan 8.250 nan 0.000 0.491 66 K N 2.422 122.857 120.400 0.058 0.000 2.285 66 K HA 0.015 4.337 4.320 0.004 0.000 0.255 66 K C -2.197 174.439 176.600 0.060 0.000 1.000 66 K CA -1.007 55.322 56.287 0.071 0.000 0.887 66 K CB -0.006 32.548 32.500 0.091 0.000 0.997 66 K HN 0.373 nan 8.250 nan 0.000 0.510 67 P HA 0.202 nan 4.420 nan 0.000 0.296 67 P C -0.194 177.186 177.300 0.134 0.000 1.306 67 P CA -0.464 62.644 63.100 0.013 0.000 0.818 67 P CB 1.292 32.837 31.700 -0.259 0.000 0.969 68 K N 0.971 121.420 120.400 0.081 0.000 2.044 68 K HA 0.054 4.376 4.320 0.004 0.000 0.204 68 K C 0.316 177.007 176.600 0.151 0.000 1.049 68 K CA 1.456 57.811 56.287 0.113 0.000 0.945 68 K CB -0.016 32.537 32.500 0.089 0.000 0.724 68 K HN 0.533 nan 8.250 nan 0.000 0.440 69 D N -1.534 118.945 120.400 0.131 0.000 2.645 69 D HA 0.262 4.904 4.640 0.004 0.000 0.228 69 D C -1.502 174.915 176.300 0.194 0.000 1.148 69 D CA -0.654 53.455 54.000 0.182 0.000 0.860 69 D CB 1.002 41.860 40.800 0.096 0.000 1.548 69 D HN -0.255 nan 8.370 nan 0.000 0.460 70 F N 1.699 121.607 119.950 -0.069 0.000 2.291 70 F HA 0.283 4.812 4.527 0.004 0.000 0.368 70 F C -0.244 175.497 175.800 -0.098 0.000 1.085 70 F CA -0.955 56.988 58.000 -0.095 0.000 1.165 70 F CB 0.585 39.503 39.000 -0.137 0.000 1.429 70 F HN 0.001 nan 8.300 nan 0.000 0.503 71 D N 2.424 122.814 120.400 -0.016 0.000 2.396 71 D HA 0.337 4.980 4.640 0.004 0.000 0.225 71 D C 0.068 176.331 176.300 -0.061 0.000 1.121 71 D CA -0.373 53.604 54.000 -0.039 0.000 0.853 71 D CB 1.405 42.176 40.800 -0.048 0.000 1.043 71 D HN 0.275 nan 8.370 nan 0.000 0.500 72 V N 0.967 120.844 119.914 -0.062 0.000 2.904 72 V HA 0.779 4.901 4.120 0.004 0.000 0.305 72 V C -0.027 176.027 176.094 -0.067 0.000 1.067 72 V CA -0.194 62.072 62.300 -0.057 0.000 1.044 72 V CB 1.857 33.634 31.823 -0.076 0.000 1.050 72 V HN 0.531 nan 8.190 nan 0.000 0.475 73 T N 2.747 117.295 114.554 -0.010 0.000 3.335 73 T HA 0.472 4.825 4.350 0.004 0.000 0.321 73 T C -0.704 173.938 174.700 -0.098 0.000 0.960 73 T CA 0.152 62.200 62.100 -0.087 0.000 1.034 73 T CB 0.893 69.790 68.868 0.048 0.000 1.040 73 T HN 1.330 nan 8.240 nan 0.000 0.454 74 T N 2.443 116.805 114.554 -0.320 0.000 2.926 74 T HA 0.472 4.824 4.350 0.004 0.000 0.289 74 T C 1.350 175.804 174.700 -0.411 0.000 1.054 74 T CA -0.638 61.355 62.100 -0.179 0.000 1.015 74 T CB 1.135 69.946 68.868 -0.096 0.000 1.167 74 T HN 0.706 nan 8.240 nan 0.000 0.526 75 N N 1.331 120.124 118.700 0.156 0.000 2.376 75 N HA 0.085 4.827 4.740 0.004 0.000 0.177 75 N C 0.850 176.413 175.510 0.088 0.000 1.024 75 N CA -0.047 53.224 53.050 0.370 0.000 0.893 75 N CB -0.064 38.764 38.487 0.568 0.000 0.980 75 N HN 0.590 nan 8.380 nan 0.000 0.439 76 A N 2.026 124.730 122.820 -0.193 0.000 2.545 76 A HA 0.116 4.438 4.320 0.004 0.000 0.253 76 A C 0.427 177.829 177.584 -0.303 0.000 1.074 76 A CA 0.206 51.886 52.037 -0.596 0.000 0.760 76 A CB -0.240 17.698 19.000 -1.769 0.000 1.005 76 A HN 0.187 nan 8.150 nan 0.000 0.506 77 T N 5.955 120.428 114.554 -0.136 0.000 2.932 77 T HA 0.202 4.554 4.350 0.004 0.000 0.312 77 T C -1.203 173.416 174.700 -0.135 0.000 1.071 77 T CA -0.133 61.907 62.100 -0.100 0.000 1.128 77 T CB 0.494 69.326 68.868 -0.060 0.000 0.984 77 T HN 0.620 nan 8.240 nan 0.000 0.549 78 P HA -0.135 nan 4.420 nan 0.000 0.229 78 P C 0.816 178.066 177.300 -0.083 0.000 1.147 78 P CA 1.006 64.028 63.100 -0.129 0.000 0.766 78 P CB 0.441 32.065 31.700 -0.127 0.000 0.775 79 E N -0.278 119.884 120.200 -0.062 0.000 2.192 79 E HA -0.013 4.339 4.350 0.004 0.000 0.196 79 E C 2.157 178.764 176.600 0.012 0.000 0.922 79 E CA 0.504 56.891 56.400 -0.021 0.000 0.924 79 E CB -0.387 29.304 29.700 -0.016 0.000 0.911 79 E HN 0.204 nan 8.360 nan 0.000 0.478 80 Q N 0.732 120.543 119.800 0.018 0.000 2.197 80 Q HA -0.115 4.227 4.340 0.004 0.000 0.207 80 Q C 2.252 178.306 176.000 0.089 0.000 0.984 80 Q CA 1.122 56.981 55.803 0.094 0.000 0.869 80 Q CB -0.365 28.450 28.738 0.127 0.000 0.906 80 Q HN 0.130 nan 8.270 nan 0.000 0.426 81 V N 1.069 120.975 119.914 -0.013 0.000 2.407 81 V HA -0.145 3.977 4.120 0.004 0.000 0.245 81 V C 2.422 178.570 176.094 0.090 0.000 1.041 81 V CA 1.288 63.595 62.300 0.011 0.000 1.040 81 V CB -0.473 31.260 31.823 -0.151 0.000 0.671 81 V HN 0.230 nan 8.190 nan 0.000 0.455 82 R N 0.912 121.436 120.500 0.040 0.000 2.148 82 R HA -0.103 4.239 4.340 0.004 0.000 0.227 82 R C 2.176 178.533 176.300 0.096 0.000 1.103 82 R CA 1.443 57.578 56.100 0.058 0.000 0.983 82 R CB -0.364 29.950 30.300 0.023 0.000 0.874 82 R HN 0.518 nan 8.270 nan 0.000 0.451 83 K N -0.001 120.458 120.400 0.098 0.000 2.296 83 K HA -0.090 4.233 4.320 0.004 0.000 0.200 83 K C 1.744 178.423 176.600 0.131 0.000 1.048 83 K CA 0.545 56.894 56.287 0.102 0.000 0.966 83 K CB 0.098 32.656 32.500 0.097 0.000 0.754 83 K HN 0.082 nan 8.250 nan 0.000 0.466 84 L N 0.062 121.410 121.223 0.207 0.000 2.189 84 L HA 0.176 4.519 4.340 0.004 0.000 0.199 84 L C 0.454 177.398 176.870 0.123 0.000 1.074 84 L CA 1.358 56.323 54.840 0.209 0.000 0.783 84 L CB -0.105 42.189 42.059 0.390 0.000 0.955 84 L HN -0.031 nan 8.230 nan 0.000 0.460 85 F N 1.483 121.457 119.950 0.040 0.000 2.980 85 F HA 0.300 4.829 4.527 0.003 0.000 0.299 85 F C 1.695 177.509 175.800 0.022 0.000 1.211 85 F CA -0.416 57.604 58.000 0.032 0.000 1.328 85 F CB -0.771 38.250 39.000 0.034 0.000 1.154 85 F HN 0.132 nan 8.300 nan 0.000 0.528 86 R N -0.912 119.677 120.500 0.149 0.000 2.193 86 R HA -0.107 4.235 4.340 0.004 0.000 0.229 86 R C 1.164 177.509 176.300 0.075 0.000 1.110 86 R CA 1.285 57.442 56.100 0.096 0.000 0.988 86 R CB -0.378 29.959 30.300 0.061 0.000 0.871 86 R HN 0.263 nan 8.270 nan 0.000 0.458 87 N N 1.558 120.298 118.700 0.066 0.000 2.124 87 N HA -0.041 4.701 4.740 0.004 0.000 0.189 87 N C 0.615 176.162 175.510 0.062 0.000 1.050 87 N CA 0.869 53.943 53.050 0.040 0.000 0.848 87 N CB -0.618 37.867 38.487 -0.004 0.000 1.027 87 N HN 0.101 nan 8.380 nan 0.000 0.435 88 C N 2.415 121.777 119.300 0.104 0.000 2.550 88 C HA 0.003 4.465 4.460 0.004 0.000 0.406 88 C C 1.412 176.464 174.990 0.102 0.000 1.366 88 C CA -0.474 58.616 59.018 0.120 0.000 1.712 88 C CB -0.794 27.091 27.740 0.241 0.000 2.613 88 C HN 0.330 nan 8.230 nan 0.000 0.608 89 R N 2.388 122.931 120.500 0.073 0.000 4.750 89 R HA 0.033 4.375 4.340 0.004 0.000 0.163 89 R C 0.478 176.820 176.300 0.070 0.000 2.099 89 R CA 0.028 56.164 56.100 0.060 0.000 1.621 89 R CB -0.670 29.657 30.300 0.044 0.000 1.341 89 R HN 0.666 nan 8.270 nan 0.000 0.819 90 L N -1.466 119.802 121.223 0.075 0.000 2.525 90 L HA 0.236 4.578 4.340 0.004 0.000 0.278 90 L C -0.127 176.773 176.870 0.050 0.000 1.218 90 L CA 0.049 54.925 54.840 0.060 0.000 0.878 90 L CB 0.334 42.427 42.059 0.056 0.000 1.127 90 L HN -0.116 nan 8.230 nan 0.000 0.492 91 V N 1.087 121.035 119.914 0.057 0.000 3.232 91 V HA 0.814 4.936 4.120 0.004 0.000 0.303 91 V C 0.268 176.415 176.094 0.089 0.000 1.311 91 V CA -0.058 62.276 62.300 0.056 0.000 1.061 91 V CB 1.753 33.602 31.823 0.043 0.000 1.085 91 V HN 1.248 nan 8.190 nan 0.000 0.447 92 G N 2.628 111.478 108.800 0.083 0.000 2.830 92 G HA2 -0.074 3.888 3.960 0.004 0.000 0.298 92 G HA3 -0.074 3.888 3.960 0.004 0.000 0.298 92 G C -0.443 174.503 174.900 0.077 0.000 1.031 92 G CA -0.337 44.849 45.100 0.143 0.000 1.179 92 G HN 0.768 nan 8.290 nan 0.000 0.527 93 R N 1.779 122.311 120.500 0.053 0.000 2.652 93 R HA 0.865 5.207 4.340 0.004 0.000 0.271 93 R C 0.837 177.161 176.300 0.040 0.000 1.129 93 R CA -0.078 56.043 56.100 0.035 0.000 1.200 93 R CB 0.424 30.745 30.300 0.035 0.000 1.146 93 R HN 1.642 nan 8.270 nan 0.000 0.581 94 R N -0.689 119.841 120.500 0.051 0.000 5.633 94 R HA -0.161 4.181 4.340 0.004 0.000 0.192 94 R C -1.047 175.303 176.300 0.084 0.000 0.824 94 R CA -0.036 56.129 56.100 0.108 0.000 1.147 94 R CB -0.796 29.575 30.300 0.118 0.000 1.364 94 R HN 0.637 nan 8.270 nan 0.000 0.599 95 F N 4.805 124.747 119.950 -0.012 0.000 2.629 95 F HA 0.279 4.808 4.527 0.004 0.000 0.377 95 F C 1.292 177.065 175.800 -0.045 0.000 1.101 95 F CA 0.306 58.289 58.000 -0.028 0.000 1.301 95 F CB 0.387 39.376 39.000 -0.019 0.000 1.062 95 F HN 0.844 nan 8.300 nan 0.000 0.583 96 R N 0.647 120.982 120.500 -0.275 0.000 3.772 96 R HA -0.317 4.025 4.340 0.004 0.000 0.480 96 R C 0.614 176.643 176.300 -0.452 0.000 0.241 96 R CA 1.146 57.013 56.100 -0.388 0.000 1.508 96 R CB -1.889 28.106 30.300 -0.508 0.000 0.956 96 R HN 1.114 nan 8.270 nan 0.000 0.583 97 L N 0.943 121.836 121.223 -0.549 0.000 4.146 97 L HA -0.211 4.132 4.340 0.004 0.000 0.476 97 L C -0.145 176.445 176.870 -0.466 0.000 1.127 97 L CA 1.405 55.945 54.840 -0.499 0.000 0.669 97 L CB -1.286 40.472 42.059 -0.501 0.000 1.517 97 L HN 0.578 nan 8.230 nan 0.000 0.782 98 A N 2.615 125.189 122.820 -0.410 0.000 2.301 98 A HA 0.577 4.899 4.320 0.004 0.000 0.312 98 A C -0.089 177.259 177.584 -0.394 0.000 1.182 98 A CA -0.465 51.383 52.037 -0.314 0.000 0.826 98 A CB 0.293 19.163 19.000 -0.217 0.000 1.134 98 A HN 0.500 nan 8.150 nan 0.000 0.501 99 H N 2.212 121.225 119.070 -0.094 0.000 2.641 99 H HA 0.288 4.847 4.556 0.004 0.000 0.295 99 H C -0.691 174.606 175.328 -0.052 0.000 1.070 99 H CA -0.218 55.785 56.048 -0.074 0.000 1.257 99 H CB 1.338 31.070 29.762 -0.049 0.000 1.393 99 H HN 0.375 nan 8.280 nan 0.000 0.464 100 V N 5.692 125.620 119.914 0.024 0.000 2.465 100 V HA 0.161 4.283 4.120 0.004 0.000 0.279 100 V C 0.260 176.444 176.094 0.150 0.000 1.045 100 V CA -0.486 61.849 62.300 0.058 0.000 0.938 100 V CB 1.382 33.195 31.823 -0.016 0.000 0.986 100 V HN 0.718 nan 8.190 nan 0.000 0.467 101 M N 5.468 125.177 119.600 0.182 0.000 2.318 101 M HA 0.382 4.864 4.480 0.004 0.000 0.347 101 M C -0.798 175.721 176.300 0.365 0.000 1.175 101 M CA 0.018 55.447 55.300 0.215 0.000 1.075 101 M CB 1.298 33.969 32.600 0.118 0.000 1.614 101 M HN 0.715 nan 8.290 nan 0.000 0.456 102 F N 1.133 121.082 119.950 -0.003 0.000 2.549 102 F HA 0.492 5.021 4.527 0.004 0.000 0.275 102 F C 1.365 177.154 175.800 -0.018 0.000 0.990 102 F CA 0.608 58.601 58.000 -0.011 0.000 1.274 102 F CB 0.488 39.468 39.000 -0.033 0.000 1.064 102 F HN 0.770 nan 8.300 nan 0.000 0.715 103 G N -0.274 108.638 108.800 0.188 0.000 1.960 103 G HA2 -0.011 3.951 3.960 0.004 0.000 0.066 103 G HA3 -0.011 3.951 3.960 0.004 0.000 0.066 103 G C -1.979 172.954 174.900 0.055 0.000 0.709 103 G CA -0.141 45.010 45.100 0.085 0.000 1.109 103 G HN -0.111 nan 8.290 nan 0.000 0.343 104 P HA 0.302 nan 4.420 nan 0.000 0.255 104 P C -0.399 176.891 177.300 -0.016 0.000 1.301 104 P CA 0.783 63.888 63.100 0.007 0.000 0.817 104 P CB 0.559 32.260 31.700 0.001 0.000 1.259 105 E N 0.500 120.695 120.200 -0.008 0.000 2.283 105 E HA 0.364 4.716 4.350 0.004 0.000 0.258 105 E C -1.203 175.330 176.600 -0.113 0.000 0.893 105 E CA -0.704 55.633 56.400 -0.106 0.000 0.798 105 E CB 0.872 30.449 29.700 -0.206 0.000 1.242 105 E HN -0.187 nan 8.360 nan 0.000 0.414 106 I N 4.238 124.748 120.570 -0.102 0.000 2.750 106 I HA 0.390 4.562 4.170 0.004 0.000 0.308 106 I C -0.506 175.549 176.117 -0.103 0.000 1.016 106 I CA -1.112 60.151 61.300 -0.061 0.000 1.098 106 I CB 1.757 39.761 38.000 0.006 0.000 1.279 106 I HN 0.463 nan 8.210 nan 0.000 0.454 107 I N 2.911 123.434 120.570 -0.078 0.000 2.466 107 I HA 0.388 4.560 4.170 0.004 0.000 0.279 107 I C -0.187 175.897 176.117 -0.055 0.000 1.033 107 I CA -0.694 60.552 61.300 -0.089 0.000 1.123 107 I CB 0.454 38.340 38.000 -0.191 0.000 1.237 107 I HN 0.563 nan 8.210 nan 0.000 0.460 108 E N 4.251 124.434 120.200 -0.027 0.000 2.437 108 E HA 0.283 4.636 4.350 0.004 0.000 0.263 108 E C -0.651 175.820 176.600 -0.214 0.000 1.030 108 E CA 0.003 56.311 56.400 -0.154 0.000 0.934 108 E CB 1.365 31.007 29.700 -0.096 0.000 0.943 108 E HN 0.427 nan 8.360 nan 0.000 0.444 109 V N 1.513 121.236 119.914 -0.318 0.000 2.445 109 V HA 0.487 4.609 4.120 0.004 0.000 0.283 109 V C -0.357 175.551 176.094 -0.310 0.000 1.014 109 V CA -0.812 61.317 62.300 -0.285 0.000 0.852 109 V CB 1.237 32.877 31.823 -0.306 0.000 1.021 109 V HN 0.736 nan 8.190 nan 0.000 0.435 110 A N 3.268 125.925 122.820 -0.271 0.000 2.340 110 A HA 0.953 5.275 4.320 0.004 0.000 0.331 110 A C 0.159 177.559 177.584 -0.307 0.000 1.140 110 A CA -0.506 51.365 52.037 -0.276 0.000 0.801 110 A CB 1.370 20.247 19.000 -0.205 0.000 1.234 110 A HN 0.683 nan 8.150 nan 0.000 0.469 111 T N 1.021 115.401 114.554 -0.289 0.000 2.945 111 T HA 0.592 4.944 4.350 0.004 0.000 0.286 111 T C -0.006 174.549 174.700 -0.242 0.000 1.025 111 T CA -0.258 61.621 62.100 -0.368 0.000 1.039 111 T CB 0.516 69.268 68.868 -0.194 0.000 1.068 111 T HN 0.350 nan 8.240 nan 0.000 0.497 112 F N 1.430 121.446 119.950 0.110 0.000 2.587 112 F HA 0.413 4.943 4.527 0.005 0.000 0.327 112 F C 1.429 177.325 175.800 0.160 0.000 1.232 112 F CA -0.194 57.880 58.000 0.125 0.000 1.353 112 F CB 0.392 39.445 39.000 0.089 0.000 1.156 112 F HN 0.534 nan 8.300 nan 0.000 0.599 139 I N -0.039 120.727 120.570 0.326 0.000 3.616 139 I HA 0.258 4.430 4.170 0.004 0.000 0.296 139 I C 0.146 176.504 176.117 0.402 0.000 1.226 139 I CA 0.196 61.678 61.300 0.303 0.000 1.394 139 I CB 0.113 38.259 38.000 0.243 0.000 1.171 139 I HN -0.060 nan 8.210 nan 0.000 0.442 140 F N 0.807 120.802 119.950 0.074 0.000 2.631 140 F HA 0.965 5.495 4.527 0.004 0.000 0.350 140 F C 0.180 176.032 175.800 0.087 0.000 1.080 140 F CA -1.900 56.163 58.000 0.105 0.000 1.026 140 F CB 0.352 39.418 39.000 0.110 0.000 1.347 140 F HN -0.027 nan 8.300 nan 0.000 0.501 141 G N -0.569 108.259 108.800 0.047 0.000 2.351 141 G HA2 0.323 4.286 3.960 0.004 0.000 0.279 141 G HA3 0.323 4.286 3.960 0.004 0.000 0.279 141 G C -1.518 173.314 174.900 -0.113 0.000 1.297 141 G CA -0.522 44.493 45.100 -0.141 0.000 0.886 141 G HN 0.802 nan 8.290 nan 0.000 0.493 142 S N -0.216 115.347 115.700 -0.228 0.000 2.573 142 S HA 0.015 4.488 4.470 0.004 0.000 0.297 142 S C 1.809 176.057 174.600 -0.588 0.000 1.280 142 S CA 0.412 58.386 58.200 -0.377 0.000 1.061 142 S CB 0.831 63.834 63.200 -0.328 0.000 0.812 142 S HN 0.874 nan 8.310 nan 0.000 0.500 143 I N 1.968 121.889 120.570 -1.080 0.000 2.264 143 I HA -0.241 3.931 4.170 0.004 0.000 0.248 143 I C 2.376 178.124 176.117 -0.615 0.000 1.111 143 I CA 1.734 62.166 61.300 -1.447 0.000 1.382 143 I CB -0.148 36.930 38.000 -1.536 0.000 1.060 143 I HN 0.877 nan 8.210 nan 0.000 0.418 144 E N 0.483 120.346 120.200 -0.561 0.000 2.160 144 E HA -0.336 4.016 4.350 0.004 0.000 0.195 144 E C 1.989 178.404 176.600 -0.308 0.000 0.991 144 E CA 1.504 57.571 56.400 -0.555 0.000 0.810 144 E CB -0.016 29.179 29.700 -0.842 0.000 0.742 144 E HN 0.511 nan 8.360 nan 0.000 0.466 145 E N 1.046 121.082 120.200 -0.274 0.000 2.077 145 E HA -0.214 4.138 4.350 0.004 0.000 0.193 145 E C 1.402 177.991 176.600 -0.017 0.000 0.989 145 E CA 1.733 58.051 56.400 -0.138 0.000 0.800 145 E CB -0.201 29.424 29.700 -0.125 0.000 0.746 145 E HN 0.280 nan 8.360 nan 0.000 0.452 146 D N -1.082 119.347 120.400 0.048 0.000 2.349 146 D HA 0.080 4.722 4.640 0.004 0.000 0.224 146 D C 1.473 177.912 176.300 0.231 0.000 1.029 146 D CA 0.837 54.969 54.000 0.221 0.000 0.879 146 D CB 0.038 41.130 40.800 0.487 0.000 0.906 146 D HN 0.264 nan 8.370 nan 0.000 0.528 147 A N 0.177 123.087 122.820 0.150 0.000 1.854 147 A HA -0.145 4.177 4.320 0.004 0.000 0.214 147 A C 2.073 179.731 177.584 0.123 0.000 1.192 147 A CA 1.053 53.221 52.037 0.218 0.000 0.611 147 A CB -0.527 18.591 19.000 0.196 0.000 0.832 147 A HN 0.326 nan 8.150 nan 0.000 0.442 148 Q N -0.728 119.100 119.800 0.046 0.000 2.364 148 Q HA -0.032 4.310 4.340 0.004 0.000 0.207 148 Q C 1.928 177.940 176.000 0.019 0.000 0.970 148 Q CA 0.633 56.443 55.803 0.011 0.000 0.888 148 Q CB -0.074 28.650 28.738 -0.023 0.000 0.951 148 Q HN 0.432 nan 8.270 nan 0.000 0.469 149 R N 0.423 120.959 120.500 0.059 0.000 2.200 149 R HA 0.113 4.455 4.340 0.004 0.000 0.208 149 R C 0.621 176.964 176.300 0.072 0.000 1.033 149 R CA 0.247 56.387 56.100 0.066 0.000 1.000 149 R CB 0.264 30.626 30.300 0.102 0.000 0.906 149 R HN 0.193 nan 8.270 nan 0.000 0.462 150 R N 0.301 120.853 120.500 0.087 0.000 2.580 150 R HA 0.039 4.381 4.340 0.004 0.000 0.267 150 R C 0.422 176.739 176.300 0.028 0.000 1.125 150 R CA -0.357 55.795 56.100 0.086 0.000 1.188 150 R CB 0.469 30.834 30.300 0.108 0.000 1.155 150 R HN -0.073 nan 8.270 nan 0.000 0.586 151 D N -0.418 120.019 120.400 0.062 0.000 2.394 151 D HA 0.098 4.740 4.640 0.004 0.000 0.226 151 D C -0.204 175.851 176.300 -0.408 0.000 0.990 151 D CA 1.050 54.987 54.000 -0.104 0.000 0.902 151 D CB 0.321 41.207 40.800 0.143 0.000 1.038 151 D HN 0.202 nan 8.370 nan 0.000 0.499 152 F N 0.092 119.992 119.950 -0.083 0.000 2.563 152 F HA 0.201 4.730 4.527 0.003 0.000 0.316 152 F C 1.791 177.531 175.800 -0.099 0.000 1.076 152 F CA -0.892 57.046 58.000 -0.103 0.000 0.921 152 F CB 1.718 40.613 39.000 -0.174 0.000 1.209 152 F HN -0.276 nan 8.300 nan 0.000 0.462 153 T N -0.941 113.661 114.554 0.080 0.000 2.665 153 T HA -0.232 4.120 4.350 0.004 0.000 0.268 153 T C 1.470 176.172 174.700 0.003 0.000 1.035 153 T CA 1.964 64.082 62.100 0.030 0.000 1.151 153 T CB -0.583 68.300 68.868 0.024 0.000 0.862 153 T HN 0.653 nan 8.240 nan 0.000 0.438 154 I N -1.557 119.008 120.570 -0.009 0.000 3.684 154 I HA 0.305 4.478 4.170 0.004 0.000 0.304 154 I C 1.746 177.803 176.117 -0.100 0.000 1.278 154 I CA 0.467 61.736 61.300 -0.053 0.000 1.272 154 I CB -0.583 37.386 38.000 -0.051 0.000 1.029 154 I HN 0.199 nan 8.210 nan 0.000 0.458 155 N N 0.805 119.442 118.700 -0.105 0.000 2.299 155 N HA 0.111 4.853 4.740 0.004 0.000 0.187 155 N C -0.279 175.151 175.510 -0.133 0.000 1.099 155 N CA 0.027 52.976 53.050 -0.168 0.000 0.867 155 N CB 0.533 38.873 38.487 -0.245 0.000 0.974 155 N HN 0.240 nan 8.380 nan 0.000 0.477 156 S N 1.162 116.799 115.700 -0.105 0.000 2.204 156 S HA 0.356 4.828 4.470 0.004 0.000 0.147 156 S C -0.712 173.781 174.600 -0.179 0.000 1.711 156 S CA -0.493 57.607 58.200 -0.166 0.000 1.274 156 S CB 0.608 63.775 63.200 -0.056 0.000 1.257 156 S HN 0.101 nan 8.310 nan 0.000 0.404 157 L N 2.081 123.181 121.223 -0.205 0.000 2.346 157 L HA 0.663 5.005 4.340 0.004 0.000 0.276 157 L C -1.148 175.686 176.870 -0.060 0.000 1.006 157 L CA -0.967 53.814 54.840 -0.098 0.000 0.817 157 L CB 1.081 43.074 42.059 -0.110 0.000 1.272 157 L HN 0.366 nan 8.230 nan 0.000 0.421 158 Y N 2.150 122.489 120.300 0.064 0.000 2.420 158 Y HA 0.684 5.237 4.550 0.004 0.000 0.334 158 Y C -0.389 175.969 175.900 0.765 0.000 1.094 158 Y CA -0.962 57.345 58.100 0.345 0.000 1.126 158 Y CB 1.463 40.027 38.460 0.174 0.000 1.217 158 Y HN 0.445 nan 8.280 nan 0.000 0.462 159 Y N -1.528 119.212 120.300 0.733 0.000 2.521 159 Y HA 0.569 5.122 4.550 0.004 0.000 0.326 159 Y C -1.110 174.605 175.900 -0.308 0.000 1.176 159 Y CA -1.150 57.210 58.100 0.434 0.000 1.079 159 Y CB 1.145 39.709 38.460 0.172 0.000 1.341 159 Y HN 0.520 nan 8.280 nan 0.000 0.456 160 S N 0.786 115.881 115.700 -1.008 0.000 2.638 160 S HA 0.456 4.928 4.470 0.004 0.000 0.298 160 S C 0.800 174.997 174.600 -0.672 0.000 1.111 160 S CA -0.184 57.388 58.200 -1.047 0.000 1.027 160 S CB 1.570 63.835 63.200 -1.559 0.000 1.064 160 S HN 1.069 nan 8.310 nan 0.000 0.525 161 V N 2.247 121.817 119.914 -0.574 0.000 2.667 161 V HA 0.115 4.237 4.120 0.004 0.000 0.252 161 V C 2.315 177.921 176.094 -0.812 0.000 1.065 161 V CA 1.627 63.523 62.300 -0.673 0.000 1.083 161 V CB -1.694 30.024 31.823 -0.174 0.000 0.692 161 V HN 0.836 nan 8.190 nan 0.000 0.468 162 A N 1.113 123.642 122.820 -0.484 0.000 1.933 162 A HA -0.193 4.129 4.320 0.004 0.000 0.218 162 A C 1.780 179.327 177.584 -0.062 0.000 1.175 162 A CA 2.272 54.161 52.037 -0.247 0.000 0.628 162 A CB -0.596 18.275 19.000 -0.215 0.000 0.814 162 A HN 0.624 nan 8.150 nan 0.000 0.444 163 D N -2.855 117.460 120.400 -0.142 0.000 2.380 163 D HA 0.234 4.876 4.640 0.004 0.000 0.212 163 D C 0.059 176.595 176.300 0.392 0.000 1.021 163 D CA 0.282 54.380 54.000 0.163 0.000 0.884 163 D CB -0.114 40.806 40.800 0.199 0.000 1.001 163 D HN 0.284 nan 8.370 nan 0.000 0.506 164 F N 0.331 120.364 119.950 0.138 0.000 3.069 164 F HA -0.244 4.285 4.527 0.004 0.000 0.285 164 F C 0.171 176.190 175.800 0.364 0.000 0.827 164 F CA 0.902 59.047 58.000 0.243 0.000 1.108 164 F CB -2.519 36.574 39.000 0.155 0.000 1.252 164 F HN 0.006 nan 8.300 nan 0.000 0.483 165 T N -2.303 112.529 114.554 0.464 0.000 2.893 165 T HA 0.748 5.101 4.350 0.004 0.000 0.293 165 T C -0.066 174.843 174.700 0.349 0.000 1.027 165 T CA -0.347 62.002 62.100 0.415 0.000 0.988 165 T CB 2.159 71.216 68.868 0.315 0.000 1.043 165 T HN 0.703 nan 8.240 nan 0.000 0.461 166 V N 1.086 121.055 119.914 0.091 0.000 3.403 166 V HA 0.810 4.932 4.120 0.004 0.000 0.305 166 V C -0.630 175.460 176.094 -0.006 0.000 1.060 166 V CA -1.038 61.199 62.300 -0.105 0.000 1.053 166 V CB 0.963 32.498 31.823 -0.481 0.000 1.198 166 V HN 0.994 nan 8.190 nan 0.000 0.447 167 R N 1.170 121.606 120.500 -0.107 0.000 2.625 167 R HA 0.347 4.689 4.340 0.004 0.000 0.286 167 R C -1.627 174.416 176.300 -0.428 0.000 1.406 167 R CA -0.232 55.663 56.100 -0.341 0.000 1.052 167 R CB 0.656 30.574 30.300 -0.637 0.000 1.203 167 R HN 0.884 nan 8.270 nan 0.000 0.502 168 D N 2.246 122.480 120.400 -0.276 0.000 2.558 168 D HA 0.095 4.737 4.640 0.004 0.000 0.221 168 D C 0.235 176.500 176.300 -0.058 0.000 1.143 168 D CA 0.058 53.969 54.000 -0.148 0.000 1.010 168 D CB 0.230 40.991 40.800 -0.065 0.000 1.068 168 D HN 0.343 nan 8.370 nan 0.000 0.511 169 Y N 0.629 120.928 120.300 -0.002 0.000 2.519 169 Y HA 0.179 4.730 4.550 0.002 0.000 0.311 169 Y C 0.442 176.331 175.900 -0.018 0.000 1.207 169 Y CA -0.159 57.923 58.100 -0.030 0.000 1.289 169 Y CB -0.386 38.041 38.460 -0.055 0.000 1.059 169 Y HN 0.040 nan 8.280 nan 0.000 0.507 170 V N -2.696 117.284 119.914 0.109 0.000 3.253 170 V HA 0.389 4.511 4.120 0.004 0.000 0.300 170 V C 1.139 177.250 176.094 0.029 0.000 1.398 170 V CA -0.800 61.534 62.300 0.058 0.000 1.067 170 V CB 1.392 33.243 31.823 0.046 0.000 1.102 170 V HN 0.093 nan 8.190 nan 0.000 0.455 171 G N 0.228 109.039 108.800 0.018 0.000 2.740 171 G HA2 0.015 3.978 3.960 0.004 0.000 0.208 171 G HA3 0.015 3.978 3.960 0.004 0.000 0.208 171 G C 1.413 176.316 174.900 0.006 0.000 1.148 171 G CA 0.948 46.055 45.100 0.011 0.000 0.795 171 G HN 1.309 nan 8.290 nan 0.000 0.526 172 G N 1.227 110.029 108.800 0.003 0.000 2.728 172 G HA2 -0.402 3.560 3.960 0.004 0.000 0.224 172 G HA3 -0.402 3.560 3.960 0.004 0.000 0.224 172 G C 1.709 176.598 174.900 -0.018 0.000 1.139 172 G CA 1.392 46.487 45.100 -0.008 0.000 0.761 172 G HN 0.387 nan 8.290 nan 0.000 0.621 173 M N -0.014 119.573 119.600 -0.021 0.000 2.394 173 M HA 0.116 4.598 4.480 0.004 0.000 0.264 173 M C 2.234 178.529 176.300 -0.008 0.000 1.073 173 M CA 0.985 56.272 55.300 -0.022 0.000 1.111 173 M CB -0.473 32.112 32.600 -0.024 0.000 1.401 173 M HN 0.373 nan 8.290 nan 0.000 0.448 174 K N 0.040 120.440 120.400 -0.001 0.000 2.166 174 K HA -0.085 4.237 4.320 0.004 0.000 0.201 174 K C 1.259 177.864 176.600 0.008 0.000 1.052 174 K CA 0.724 57.014 56.287 0.005 0.000 0.969 174 K CB 0.290 32.795 32.500 0.008 0.000 0.761 174 K HN 0.138 nan 8.250 nan 0.000 0.459 175 D N 1.492 121.897 120.400 0.009 0.000 2.123 175 D HA -0.191 4.451 4.640 0.004 0.000 0.196 175 D C 1.876 178.181 176.300 0.008 0.000 0.992 175 D CA 0.873 54.882 54.000 0.014 0.000 0.833 175 D CB -0.108 40.703 40.800 0.019 0.000 0.954 175 D HN 0.177 nan 8.370 nan 0.000 0.455 176 L N 1.642 122.864 121.223 -0.002 0.000 2.056 176 L HA -0.104 4.238 4.340 0.004 0.000 0.207 176 L C 2.057 178.926 176.870 -0.001 0.000 1.078 176 L CA 1.761 56.596 54.840 -0.008 0.000 0.749 176 L CB -0.855 41.191 42.059 -0.022 0.000 0.901 176 L HN -0.134 nan 8.230 nan 0.000 0.433 177 K N -0.461 119.940 120.400 0.002 0.000 2.032 177 K HA -0.178 4.145 4.320 0.004 0.000 0.209 177 K C 0.758 177.364 176.600 0.011 0.000 1.048 177 K CA 1.945 58.236 56.287 0.006 0.000 0.927 177 K CB -0.145 32.359 32.500 0.007 0.000 0.712 177 K HN 0.490 nan 8.250 nan 0.000 0.441 178 D N -0.489 119.919 120.400 0.013 0.000 2.388 178 D HA 0.102 4.745 4.640 0.004 0.000 0.221 178 D C 0.142 176.453 176.300 0.019 0.000 1.133 178 D CA 0.497 54.507 54.000 0.017 0.000 0.831 178 D CB 0.432 41.243 40.800 0.018 0.000 0.962 178 D HN 0.429 nan 8.370 nan 0.000 0.502 179 G N 1.138 109.948 108.800 0.017 0.000 2.354 179 G HA2 -0.153 3.809 3.960 0.004 0.000 0.278 179 G HA3 -0.153 3.809 3.960 0.004 0.000 0.278 179 G C -0.120 174.797 174.900 0.027 0.000 0.953 179 G CA 0.130 45.241 45.100 0.019 0.000 1.346 179 G HN 0.260 nan 8.290 nan 0.000 0.467 180 V N 2.863 122.796 119.914 0.031 0.000 2.777 180 V HA 0.496 4.619 4.120 0.004 0.000 0.306 180 V C 0.244 176.374 176.094 0.061 0.000 1.112 180 V CA -1.511 60.817 62.300 0.046 0.000 0.917 180 V CB 2.019 33.868 31.823 0.043 0.000 1.018 180 V HN 0.417 nan 8.190 nan 0.000 0.426 181 I N 4.132 124.755 120.570 0.087 0.000 2.416 181 I HA 0.475 4.647 4.170 0.004 0.000 0.288 181 I C 0.303 176.524 176.117 0.173 0.000 1.051 181 I CA 0.048 61.434 61.300 0.143 0.000 1.375 181 I CB 0.605 38.706 38.000 0.167 0.000 1.407 181 I HN 0.546 nan 8.210 nan 0.000 0.516 182 R N 6.002 126.632 120.500 0.217 0.000 2.502 182 R HA 0.472 4.815 4.340 0.004 0.000 0.300 182 R C -0.677 175.581 176.300 -0.070 0.000 0.984 182 R CA -0.906 55.256 56.100 0.103 0.000 0.882 182 R CB 2.522 32.851 30.300 0.048 0.000 1.180 182 R HN 0.588 nan 8.270 nan 0.000 0.444 183 L N 3.790 124.881 121.223 -0.220 0.000 2.453 183 L HA 0.199 4.541 4.340 0.004 0.000 0.261 183 L C 1.781 178.452 176.870 -0.331 0.000 1.179 183 L CA -0.050 54.442 54.840 -0.581 0.000 0.813 183 L CB 0.699 42.493 42.059 -0.441 0.000 1.110 183 L HN 0.643 nan 8.230 nan 0.000 0.466 184 I N 1.203 121.570 120.570 -0.338 0.000 2.277 184 I HA 0.009 4.182 4.170 0.004 0.000 0.243 184 I C 1.109 177.149 176.117 -0.129 0.000 1.094 184 I CA 1.821 63.018 61.300 -0.173 0.000 1.393 184 I CB -0.287 37.634 38.000 -0.132 0.000 1.078 184 I HN 0.730 nan 8.210 nan 0.000 0.417 185 G N 0.682 109.389 108.800 -0.155 0.000 3.374 185 G HA2 0.045 4.007 3.960 0.004 0.000 0.200 185 G HA3 0.045 4.007 3.960 0.004 0.000 0.200 185 G C -0.487 174.355 174.900 -0.097 0.000 1.801 185 G CA -0.267 44.767 45.100 -0.109 0.000 0.842 185 G HN 0.316 nan 8.290 nan 0.000 0.688 186 N N 1.639 120.284 118.700 -0.091 0.000 2.414 186 N HA 0.316 5.059 4.740 0.004 0.000 0.256 186 N C -1.187 174.281 175.510 -0.070 0.000 1.029 186 N CA -2.168 50.849 53.050 -0.054 0.000 0.948 186 N CB 2.260 40.728 38.487 -0.031 0.000 1.102 186 N HN -0.045 nan 8.380 nan 0.000 0.496 187 P HA -0.200 nan 4.420 nan 0.000 0.210 187 P C 0.957 178.401 177.300 0.240 0.000 1.185 187 P CA 1.284 64.463 63.100 0.130 0.000 0.924 187 P CB 0.334 32.225 31.700 0.319 0.000 0.786 188 E N -0.416 119.923 120.200 0.231 0.000 2.172 188 E HA -0.226 4.126 4.350 0.004 0.000 0.213 188 E C 1.932 178.623 176.600 0.153 0.000 1.051 188 E CA 2.984 59.499 56.400 0.193 0.000 0.860 188 E CB -1.155 28.604 29.700 0.097 0.000 0.755 188 E HN 0.268 nan 8.360 nan 0.000 0.462 189 T N 0.407 114.996 114.554 0.060 0.000 2.668 189 T HA -0.056 4.296 4.350 0.004 0.000 0.258 189 T C 1.642 176.329 174.700 -0.022 0.000 1.051 189 T CA 1.163 63.272 62.100 0.015 0.000 1.155 189 T CB -0.241 68.615 68.868 -0.020 0.000 0.864 189 T HN 0.099 nan 8.240 nan 0.000 0.413 190 R N 0.783 121.201 120.500 -0.137 0.000 2.276 190 R HA -0.095 4.248 4.340 0.004 0.000 0.243 190 R C 1.726 177.847 176.300 -0.298 0.000 1.161 190 R CA 1.285 57.222 56.100 -0.272 0.000 1.007 190 R CB -0.950 29.083 30.300 -0.444 0.000 0.867 190 R HN 0.590 nan 8.270 nan 0.000 0.472 191 Y N -0.384 119.923 120.300 0.011 0.000 2.422 191 Y HA 0.197 4.749 4.550 0.004 0.000 0.291 191 Y C 2.391 178.301 175.900 0.017 0.000 1.144 191 Y CA -0.070 58.045 58.100 0.025 0.000 1.208 191 Y CB -0.325 38.158 38.460 0.037 0.000 1.195 191 Y HN -0.151 nan 8.280 nan 0.000 0.535 192 R N 0.485 121.103 120.500 0.196 0.000 2.117 192 R HA -0.233 4.109 4.340 0.004 0.000 0.243 192 R C 1.871 178.209 176.300 0.063 0.000 1.143 192 R CA 1.902 58.065 56.100 0.104 0.000 0.968 192 R CB -0.263 30.083 30.300 0.077 0.000 0.863 192 R HN 0.295 nan 8.270 nan 0.000 0.444 193 E N 0.847 121.074 120.200 0.045 0.000 2.047 193 E HA -0.134 4.219 4.350 0.004 0.000 0.191 193 E C -0.314 176.295 176.600 0.016 0.000 0.987 193 E CA 1.201 57.609 56.400 0.015 0.000 0.799 193 E CB 0.174 29.869 29.700 -0.009 0.000 0.752 193 E HN 0.072 nan 8.360 nan 0.000 0.449 194 D N -1.909 118.508 120.400 0.028 0.000 2.328 194 D HA 0.202 4.844 4.640 0.004 0.000 0.243 194 D C -2.374 173.983 176.300 0.095 0.000 1.324 194 D CA -1.755 52.266 54.000 0.034 0.000 0.966 194 D CB 1.379 42.197 40.800 0.029 0.000 1.324 194 D HN -0.149 nan 8.370 nan 0.000 0.549 195 P HA -0.091 nan 4.420 nan 0.000 0.225 195 P C 1.406 178.818 177.300 0.186 0.000 1.148 195 P CA 0.357 63.566 63.100 0.181 0.000 0.779 195 P CB 0.351 32.112 31.700 0.101 0.000 0.780 196 V N 0.273 120.261 119.914 0.123 0.000 2.594 196 V HA -0.229 3.894 4.120 0.004 0.000 0.253 196 V C 2.286 178.506 176.094 0.210 0.000 1.069 196 V CA 1.558 63.939 62.300 0.135 0.000 1.082 196 V CB -1.213 30.673 31.823 0.105 0.000 0.680 196 V HN 0.167 nan 8.190 nan 0.000 0.469 197 R N -0.480 120.165 120.500 0.243 0.000 2.200 197 R HA -0.115 4.227 4.340 0.004 0.000 0.234 197 R C 2.237 178.820 176.300 0.470 0.000 1.127 197 R CA 1.398 57.692 56.100 0.322 0.000 0.989 197 R CB -0.438 29.938 30.300 0.127 0.000 0.869 197 R HN 0.461 nan 8.270 nan 0.000 0.459 198 M N 0.589 120.473 119.600 0.474 0.000 2.059 198 M HA -0.184 4.298 4.480 0.004 0.000 0.259 198 M C 2.204 178.649 176.300 0.242 0.000 1.072 198 M CA 1.841 57.377 55.300 0.393 0.000 1.117 198 M CB -0.259 32.435 32.600 0.157 0.000 1.320 198 M HN 0.117 nan 8.290 nan 0.000 0.408 199 L N -0.588 120.735 121.223 0.166 0.000 1.989 199 L HA -0.269 4.074 4.340 0.004 0.000 0.211 199 L C 2.534 179.425 176.870 0.034 0.000 1.071 199 L CA 1.568 56.456 54.840 0.080 0.000 0.749 199 L CB -0.857 41.243 42.059 0.069 0.000 0.890 199 L HN 0.290 nan 8.230 nan 0.000 0.431 200 R N 0.154 120.706 120.500 0.085 0.000 2.113 200 R HA -0.223 4.119 4.340 0.004 0.000 0.244 200 R C 2.438 178.739 176.300 0.001 0.000 1.142 200 R CA 1.527 57.628 56.100 0.002 0.000 0.953 200 R CB -0.784 29.666 30.300 0.250 0.000 0.860 200 R HN 0.421 nan 8.270 nan 0.000 0.438 201 A N 0.828 123.724 122.820 0.128 0.000 1.917 201 A HA -0.168 4.154 4.320 0.004 0.000 0.219 201 A C 2.407 180.020 177.584 0.048 0.000 1.182 201 A CA 1.990 54.120 52.037 0.154 0.000 0.633 201 A CB -0.583 18.723 19.000 0.509 0.000 0.819 201 A HN 0.166 nan 8.150 nan 0.000 0.448 202 V N -0.274 119.620 119.914 -0.033 0.000 2.323 202 V HA -0.214 3.909 4.120 0.004 0.000 0.244 202 V C 2.491 178.499 176.094 -0.142 0.000 1.041 202 V CA 1.963 64.181 62.300 -0.136 0.000 1.025 202 V CB -1.061 30.659 31.823 -0.172 0.000 0.656 202 V HN 0.670 nan 8.190 nan 0.000 0.451 203 R N 0.012 120.386 120.500 -0.210 0.000 2.134 203 R HA -0.251 4.091 4.340 0.004 0.000 0.248 203 R C 2.128 178.167 176.300 -0.435 0.000 1.143 203 R CA 2.473 58.348 56.100 -0.375 0.000 0.957 203 R CB -0.408 29.512 30.300 -0.633 0.000 0.867 203 R HN 0.469 nan 8.270 nan 0.000 0.441 204 F N -0.228 119.606 119.950 -0.193 0.000 2.234 204 F HA 0.159 4.689 4.527 0.005 0.000 0.296 204 F C 2.485 178.181 175.800 -0.174 0.000 1.089 204 F CA 0.829 58.701 58.000 -0.213 0.000 1.343 204 F CB -0.573 38.252 39.000 -0.292 0.000 1.040 204 F HN 0.141 nan 8.300 nan 0.000 0.498 205 A N 0.042 122.878 122.820 0.026 0.000 2.019 205 A HA 0.001 4.323 4.320 0.004 0.000 0.219 205 A C 2.355 179.914 177.584 -0.042 0.000 1.164 205 A CA 1.579 53.615 52.037 -0.002 0.000 0.644 205 A CB -1.062 17.934 19.000 -0.006 0.000 0.805 205 A HN 0.294 nan 8.150 nan 0.000 0.449 206 A N 0.278 123.049 122.820 -0.082 0.000 1.874 206 A HA -0.062 4.260 4.320 0.004 0.000 0.214 206 A C 2.078 179.542 177.584 -0.201 0.000 1.189 206 A CA 1.811 53.794 52.037 -0.090 0.000 0.615 206 A CB -0.404 18.556 19.000 -0.067 0.000 0.830 206 A HN 0.562 nan 8.150 nan 0.000 0.443 207 K N -0.744 119.428 120.400 -0.380 0.000 2.057 207 K HA -0.061 4.262 4.320 0.004 0.000 0.207 207 K C -0.372 175.932 176.600 -0.493 0.000 1.049 207 K CA 0.812 56.578 56.287 -0.869 0.000 0.931 207 K CB -0.374 31.657 32.500 -0.781 0.000 0.714 207 K HN 0.320 nan 8.250 nan 0.000 0.440 208 L N 0.724 121.819 121.223 -0.212 0.000 2.307 208 L HA 0.330 4.672 4.340 0.004 0.000 0.282 208 L C 0.849 177.695 176.870 -0.041 0.000 1.051 208 L CA -0.338 54.447 54.840 -0.092 0.000 0.804 208 L CB 1.477 43.510 42.059 -0.044 0.000 1.197 208 L HN 0.129 nan 8.230 nan 0.000 0.431 209 G N 3.727 112.524 108.800 -0.006 0.000 3.325 209 G HA2 0.319 4.281 3.960 0.004 0.000 0.242 209 G HA3 0.319 4.281 3.960 0.004 0.000 0.242 209 G C 0.143 175.054 174.900 0.018 0.000 1.120 209 G CA -0.211 44.900 45.100 0.018 0.000 1.778 209 G HN 0.603 nan 8.290 nan 0.000 0.610 210 M N -0.887 118.720 119.600 0.011 0.000 2.457 210 M HA 0.704 5.186 4.480 0.004 0.000 0.300 210 M C -0.319 175.998 176.300 0.027 0.000 1.141 210 M CA -1.332 53.980 55.300 0.020 0.000 0.901 210 M CB 2.103 34.712 32.600 0.015 0.000 1.687 210 M HN 0.070 nan 8.290 nan 0.000 0.449 211 R N 1.547 122.070 120.500 0.038 0.000 2.560 211 R HA 0.678 5.021 4.340 0.004 0.000 0.270 211 R C -0.225 176.114 176.300 0.065 0.000 1.074 211 R CA -0.729 55.402 56.100 0.052 0.000 1.140 211 R CB -0.198 30.135 30.300 0.056 0.000 1.073 211 R HN 0.719 nan 8.270 nan 0.000 0.527 212 I N -1.298 119.321 120.570 0.082 0.000 3.433 212 I HA 0.261 4.434 4.170 0.004 0.000 0.265 212 I C 0.314 176.493 176.117 0.104 0.000 1.186 212 I CA -0.603 60.760 61.300 0.105 0.000 1.008 212 I CB 0.192 38.267 38.000 0.124 0.000 1.552 212 I HN 0.567 nan 8.210 nan 0.000 0.790 213 S N 0.627 116.397 115.700 0.117 0.000 2.451 213 S HA 0.532 5.004 4.470 0.004 0.000 0.301 213 S C -1.821 172.838 174.600 0.099 0.000 1.116 213 S CA -1.424 56.834 58.200 0.096 0.000 1.093 213 S CB 1.003 64.255 63.200 0.088 0.000 1.017 213 S HN 0.488 nan 8.310 nan 0.000 0.482 214 P HA -0.220 nan 4.420 nan 0.000 0.218 214 P C 1.001 178.345 177.300 0.073 0.000 1.154 214 P CA 1.705 64.847 63.100 0.070 0.000 0.872 214 P CB 0.122 31.852 31.700 0.051 0.000 0.790 215 E N -1.936 118.306 120.200 0.071 0.000 2.122 215 E HA -0.063 4.290 4.350 0.004 0.000 0.190 215 E C 1.504 178.164 176.600 0.101 0.000 0.977 215 E CA 1.259 57.702 56.400 0.072 0.000 0.820 215 E CB -1.434 28.299 29.700 0.054 0.000 0.770 215 E HN 0.074 nan 8.360 nan 0.000 0.462 216 T N 0.527 115.151 114.554 0.117 0.000 2.951 216 T HA 0.063 4.415 4.350 0.004 0.000 0.268 216 T C 1.970 176.797 174.700 0.212 0.000 1.073 216 T CA 0.945 63.146 62.100 0.169 0.000 1.134 216 T CB -0.097 68.865 68.868 0.157 0.000 0.884 216 T HN 0.369 nan 8.240 nan 0.000 0.479 217 A N 1.555 124.481 122.820 0.176 0.000 1.898 217 A HA -0.026 4.296 4.320 0.004 0.000 0.214 217 A C 2.353 180.036 177.584 0.164 0.000 1.183 217 A CA 1.016 53.175 52.037 0.204 0.000 0.622 217 A CB -0.407 18.722 19.000 0.214 0.000 0.824 217 A HN 0.314 nan 8.150 nan 0.000 0.444 218 E N 0.496 120.760 120.200 0.108 0.000 2.049 218 E HA -0.167 4.185 4.350 0.004 0.000 0.198 218 E C -0.403 176.222 176.600 0.042 0.000 1.007 218 E CA 2.057 58.496 56.400 0.064 0.000 0.809 218 E CB -1.415 28.315 29.700 0.050 0.000 0.749 218 E HN 0.355 nan 8.360 nan 0.000 0.450 219 P HA -0.205 nan 4.420 nan 0.000 0.218 219 P C 1.647 178.891 177.300 -0.094 0.000 1.165 219 P CA 1.833 64.915 63.100 -0.030 0.000 0.922 219 P CB -0.241 31.440 31.700 -0.032 0.000 0.794 220 I N 0.151 120.632 120.570 -0.148 0.000 2.091 220 I HA -0.252 3.920 4.170 0.004 0.000 0.240 220 I C -0.499 175.631 176.117 0.021 0.000 1.046 220 I CA 2.708 63.941 61.300 -0.112 0.000 1.306 220 I CB -2.544 35.436 38.000 -0.033 0.000 1.018 220 I HN 0.144 nan 8.210 nan 0.000 0.404 221 P HA -0.229 nan 4.420 nan 0.000 0.218 221 P C 1.522 178.863 177.300 0.068 0.000 1.154 221 P CA 1.939 65.119 63.100 0.133 0.000 0.872 221 P CB -0.158 31.606 31.700 0.107 0.000 0.790 222 R N -0.799 119.712 120.500 0.017 0.000 2.064 222 R HA -0.041 4.302 4.340 0.004 0.000 0.228 222 R C 2.569 178.862 176.300 -0.013 0.000 1.144 222 R CA 1.169 57.265 56.100 -0.006 0.000 0.932 222 R CB -1.167 29.126 30.300 -0.011 0.000 0.833 222 R HN 0.146 nan 8.270 nan 0.000 0.429 223 L N 1.016 122.217 121.223 -0.037 0.000 2.141 223 L HA -0.059 4.284 4.340 0.004 0.000 0.209 223 L C 2.328 179.184 176.870 -0.023 0.000 1.094 223 L CA 1.558 56.374 54.840 -0.040 0.000 0.763 223 L CB -1.025 40.978 42.059 -0.094 0.000 0.908 223 L HN 0.251 nan 8.230 nan 0.000 0.437 224 A N 0.107 122.916 122.820 -0.018 0.000 2.262 224 A HA -0.536 3.786 4.320 0.004 0.000 0.280 224 A C 2.391 179.990 177.584 0.026 0.000 3.215 224 A CA 3.987 56.038 52.037 0.023 0.000 1.023 224 A CB -1.880 17.164 19.000 0.074 0.000 0.585 224 A HN 0.478 nan 8.150 nan 0.000 0.462 225 T N -0.828 113.743 114.554 0.028 0.000 2.771 225 T HA -0.310 4.043 4.350 0.004 0.000 0.262 225 T C 1.678 176.389 174.700 0.018 0.000 1.027 225 T CA 2.447 64.560 62.100 0.022 0.000 1.159 225 T CB -0.756 68.119 68.868 0.011 0.000 0.844 225 T HN 0.651 nan 8.240 nan 0.000 0.478 226 L N 0.167 121.400 121.223 0.016 0.000 2.123 226 L HA -0.200 4.142 4.340 0.004 0.000 0.217 226 L C 2.537 179.420 176.870 0.022 0.000 1.081 226 L CA 2.013 56.865 54.840 0.020 0.000 0.772 226 L CB -0.444 41.632 42.059 0.027 0.000 0.890 226 L HN 0.482 nan 8.230 nan 0.000 0.437 227 L N -0.818 120.421 121.223 0.026 0.000 2.034 227 L HA -0.370 3.972 4.340 0.004 0.000 0.217 227 L C 2.396 179.275 176.870 0.014 0.000 1.077 227 L CA 1.866 56.721 54.840 0.025 0.000 0.769 227 L CB -1.268 40.809 42.059 0.030 0.000 0.890 227 L HN 0.492 nan 8.230 nan 0.000 0.435 228 N N 0.643 119.350 118.700 0.012 0.000 2.249 228 N HA -0.282 4.460 4.740 0.004 0.000 0.201 228 N C 1.113 176.627 175.510 0.006 0.000 0.970 228 N CA 2.348 55.402 53.050 0.007 0.000 0.925 228 N CB -0.257 38.234 38.487 0.006 0.000 1.046 228 N HN 0.535 nan 8.380 nan 0.000 0.526 229 D N -0.196 120.207 120.400 0.006 0.000 2.340 229 D HA 0.062 4.704 4.640 0.004 0.000 0.220 229 D C 0.622 176.923 176.300 0.001 0.000 1.039 229 D CA 0.012 54.014 54.000 0.004 0.000 0.866 229 D CB 0.335 41.137 40.800 0.003 0.000 0.913 229 D HN 0.375 nan 8.370 nan 0.000 0.523 230 I N 3.739 124.308 120.570 -0.002 0.000 2.471 230 I HA 0.072 4.244 4.170 0.004 0.000 0.286 230 I C -1.911 174.222 176.117 0.027 0.000 1.079 230 I CA -1.890 59.401 61.300 -0.014 0.000 1.398 230 I CB 0.497 38.478 38.000 -0.031 0.000 1.403 230 I HN -0.320 nan 8.210 nan 0.000 0.530 231 P HA -0.073 nan 4.420 nan 0.000 0.261 231 P C -2.156 175.203 177.300 0.098 0.000 1.165 231 P CA -0.809 62.340 63.100 0.081 0.000 0.759 231 P CB -0.092 31.680 31.700 0.120 0.000 0.772 232 P HA -0.204 nan 4.420 nan 0.000 0.216 232 P C 1.252 178.623 177.300 0.119 0.000 1.150 232 P CA 1.997 65.133 63.100 0.060 0.000 0.843 232 P CB -0.395 31.314 31.700 0.014 0.000 0.787 233 A N -2.052 120.833 122.820 0.107 0.000 2.167 233 A HA -0.120 4.203 4.320 0.004 0.000 0.214 233 A C 2.036 179.737 177.584 0.195 0.000 1.151 233 A CA 0.986 53.102 52.037 0.132 0.000 0.735 233 A CB -1.532 17.471 19.000 0.005 0.000 0.802 233 A HN 0.220 nan 8.150 nan 0.000 0.467 234 H N -0.986 118.149 119.070 0.109 0.000 2.403 234 H HA 0.062 4.620 4.556 0.004 0.000 0.298 234 H C 1.748 177.143 175.328 0.111 0.000 1.059 234 H CA 0.907 57.017 56.048 0.104 0.000 1.363 234 H CB 0.185 29.993 29.762 0.076 0.000 1.410 234 H HN 0.293 nan 8.280 nan 0.000 0.528 235 L N -0.313 121.060 121.223 0.250 0.000 2.044 235 L HA -0.149 4.193 4.340 0.004 0.000 0.205 235 L C 2.097 179.057 176.870 0.150 0.000 1.075 235 L CA 1.354 56.287 54.840 0.155 0.000 0.747 235 L CB -1.458 40.651 42.059 0.084 0.000 0.903 235 L HN 0.346 nan 8.230 nan 0.000 0.435 236 F N 1.211 121.189 119.950 0.047 0.000 2.346 236 F HA -0.193 4.336 4.527 0.004 0.000 0.301 236 F C 2.214 178.075 175.800 0.102 0.000 1.070 236 F CA 1.326 59.368 58.000 0.069 0.000 1.407 236 F CB 0.052 39.079 39.000 0.045 0.000 1.072 236 F HN 0.243 nan 8.300 nan 0.000 0.543 237 E N -0.832 119.477 120.200 0.182 0.000 2.290 237 E HA -0.053 4.299 4.350 0.004 0.000 0.197 237 E C 1.519 178.135 176.600 0.026 0.000 0.948 237 E CA 0.159 56.621 56.400 0.103 0.000 0.895 237 E CB -0.247 29.540 29.700 0.146 0.000 0.865 237 E HN 0.314 nan 8.360 nan 0.000 0.486 238 E N 1.311 121.549 120.200 0.064 0.000 2.511 238 E HA -0.024 4.329 4.350 0.004 0.000 0.196 238 E C 1.676 178.285 176.600 0.013 0.000 1.066 238 E CA 0.229 56.659 56.400 0.050 0.000 0.871 238 E CB 0.172 29.933 29.700 0.101 0.000 0.863 238 E HN 0.199 nan 8.360 nan 0.000 0.520 239 S N -0.611 115.079 115.700 -0.018 0.000 2.370 239 S HA -0.001 4.471 4.470 0.004 0.000 0.214 239 S C 2.142 176.724 174.600 -0.030 0.000 1.033 239 S CA 0.134 58.335 58.200 0.001 0.000 0.941 239 S CB -0.641 62.551 63.200 -0.013 0.000 0.886 239 S HN 0.178 nan 8.310 nan 0.000 0.521 240 L N 1.728 122.870 121.223 -0.135 0.000 1.956 240 L HA -0.157 4.185 4.340 0.004 0.000 0.216 240 L C 2.771 179.592 176.870 -0.082 0.000 1.073 240 L CA 1.814 56.563 54.840 -0.151 0.000 0.762 240 L CB -0.956 40.988 42.059 -0.191 0.000 0.889 240 L HN 0.260 nan 8.230 nan 0.000 0.433 241 K N -0.104 120.256 120.400 -0.067 0.000 2.184 241 K HA -0.244 4.078 4.320 0.004 0.000 0.210 241 K C 2.025 178.579 176.600 -0.076 0.000 1.048 241 K CA 1.514 57.764 56.287 -0.062 0.000 0.931 241 K CB -0.281 32.186 32.500 -0.056 0.000 0.718 241 K HN 0.270 nan 8.250 nan 0.000 0.465 242 L N 0.342 121.530 121.223 -0.058 0.000 1.971 242 L HA -0.165 4.178 4.340 0.004 0.000 0.208 242 L C 2.493 179.363 176.870 0.001 0.000 1.083 242 L CA 1.682 56.493 54.840 -0.049 0.000 0.753 242 L CB -1.079 40.979 42.059 -0.003 0.000 0.893 242 L HN 0.265 nan 8.230 nan 0.000 0.436 243 L N -2.470 118.770 121.223 0.028 0.000 2.221 243 L HA 0.047 4.389 4.340 0.004 0.000 0.202 243 L C 2.003 178.864 176.870 -0.015 0.000 1.074 243 L CA 0.597 55.462 54.840 0.041 0.000 0.795 243 L CB -0.715 41.392 42.059 0.080 0.000 0.960 243 L HN 0.245 nan 8.230 nan 0.000 0.458 244 Q N 1.326 121.094 119.800 -0.053 0.000 2.292 244 Q HA 0.186 4.528 4.340 0.004 0.000 0.235 244 Q C 1.149 177.095 176.000 -0.089 0.000 0.910 244 Q CA 0.343 56.090 55.803 -0.093 0.000 0.952 244 Q CB 0.153 28.806 28.738 -0.142 0.000 1.089 244 Q HN 0.619 nan 8.270 nan 0.000 0.431 245 A N -0.816 121.964 122.820 -0.067 0.000 2.390 245 A HA 0.415 4.737 4.320 0.004 0.000 0.232 245 A C 1.331 178.820 177.584 -0.159 0.000 1.233 245 A CA 0.395 52.404 52.037 -0.047 0.000 0.907 245 A CB 0.138 19.164 19.000 0.043 0.000 0.967 245 A HN 0.615 nan 8.150 nan 0.000 0.512 246 G N -2.237 106.418 108.800 -0.241 0.000 2.143 246 G HA2 -0.321 3.641 3.960 0.004 0.000 0.249 246 G HA3 -0.321 3.641 3.960 0.004 0.000 0.249 246 G C 0.318 174.792 174.900 -0.710 0.000 0.981 246 G CA 0.776 45.577 45.100 -0.500 0.000 0.665 246 G HN 0.501 nan 8.290 nan 0.000 0.528 247 Y N -0.228 120.006 120.300 -0.110 0.000 2.432 247 Y HA 0.352 4.905 4.550 0.004 0.000 0.252 247 Y C 2.648 178.557 175.900 0.015 0.000 1.097 247 Y CA 0.529 58.605 58.100 -0.041 0.000 1.250 247 Y CB -0.123 38.315 38.460 -0.037 0.000 1.245 247 Y HN 0.284 nan 8.280 nan 0.000 0.522 248 G N 1.081 109.947 108.800 0.108 0.000 2.878 248 G HA2 -0.503 3.460 3.960 0.004 0.000 0.267 248 G HA3 -0.503 3.460 3.960 0.004 0.000 0.267 248 G C 1.608 176.598 174.900 0.150 0.000 1.104 248 G CA 2.158 47.321 45.100 0.105 0.000 0.746 248 G HN 0.519 nan 8.290 nan 0.000 0.696 249 Y N 1.522 121.820 120.300 -0.004 0.000 2.062 249 Y HA -0.276 4.276 4.550 0.004 0.000 0.276 249 Y C 3.110 179.060 175.900 0.082 0.000 1.189 249 Y CA 2.673 60.761 58.100 -0.020 0.000 1.130 249 Y CB -0.020 38.426 38.460 -0.023 0.000 0.959 249 Y HN 0.302 nan 8.280 nan 0.000 0.499 250 E N -0.549 119.726 120.200 0.124 0.000 2.106 250 E HA -0.134 4.219 4.350 0.004 0.000 0.192 250 E C 2.197 178.824 176.600 0.045 0.000 0.984 250 E CA 1.646 58.062 56.400 0.026 0.000 0.806 250 E CB -0.864 28.906 29.700 0.117 0.000 0.750 250 E HN 0.551 nan 8.360 nan 0.000 0.458 251 T N 0.832 115.444 114.554 0.097 0.000 2.720 251 T HA -0.216 4.136 4.350 0.004 0.000 0.268 251 T C 1.845 176.629 174.700 0.140 0.000 1.037 251 T CA 1.648 63.797 62.100 0.082 0.000 1.144 251 T CB -0.556 68.364 68.868 0.087 0.000 0.864 251 T HN 0.405 nan 8.240 nan 0.000 0.444 252 Y N 2.972 123.285 120.300 0.022 0.000 2.395 252 Y HA -0.038 4.514 4.550 0.004 0.000 0.293 252 Y C 2.411 178.302 175.900 -0.014 0.000 1.123 252 Y CA 0.990 59.127 58.100 0.062 0.000 1.227 252 Y CB -0.154 38.363 38.460 0.095 0.000 1.012 252 Y HN 0.186 nan 8.280 nan 0.000 0.552 253 K N 0.158 120.682 120.400 0.207 0.000 2.074 253 K HA -0.233 4.089 4.320 0.004 0.000 0.209 253 K C 1.698 178.305 176.600 0.011 0.000 1.048 253 K CA 1.959 58.259 56.287 0.022 0.000 0.926 253 K CB -0.582 31.834 32.500 -0.141 0.000 0.713 253 K HN 0.367 nan 8.250 nan 0.000 0.444 254 L N 1.276 122.524 121.223 0.041 0.000 2.049 254 L HA 0.026 4.369 4.340 0.004 0.000 0.203 254 L C 2.400 179.329 176.870 0.099 0.000 1.074 254 L CA 1.210 56.089 54.840 0.066 0.000 0.749 254 L CB -0.419 41.608 42.059 -0.052 0.000 0.907 254 L HN 0.162 nan 8.230 nan 0.000 0.439 255 L N -1.782 119.468 121.223 0.046 0.000 2.012 255 L HA -0.332 4.010 4.340 0.004 0.000 0.210 255 L C 2.678 179.615 176.870 0.112 0.000 1.073 255 L CA 1.444 56.338 54.840 0.090 0.000 0.748 255 L CB -0.730 41.420 42.059 0.153 0.000 0.891 255 L HN 0.378 nan 8.230 nan 0.000 0.431 256 C N -0.227 119.052 119.300 -0.035 0.000 2.388 256 C HA -0.246 4.217 4.460 0.004 0.000 0.277 256 C C 2.816 177.734 174.990 -0.120 0.000 1.210 256 C CA 1.433 60.368 59.018 -0.137 0.000 1.743 256 C CB -0.770 26.716 27.740 -0.425 0.000 2.047 256 C HN 0.598 nan 8.230 nan 0.000 0.458 257 E N -1.334 118.811 120.200 -0.092 0.000 2.393 257 E HA -0.221 4.131 4.350 0.004 0.000 0.201 257 E C 0.582 176.933 176.600 -0.415 0.000 1.025 257 E CA 1.278 57.563 56.400 -0.192 0.000 0.856 257 E CB -0.114 29.564 29.700 -0.036 0.000 0.771 257 E HN 0.874 nan 8.360 nan 0.000 0.526 258 Y N -1.009 119.096 120.300 -0.324 0.000 2.636 258 Y HA 0.176 4.728 4.550 0.004 0.000 0.260 258 Y C -0.327 175.483 175.900 -0.152 0.000 1.177 258 Y CA -0.177 57.785 58.100 -0.229 0.000 1.209 258 Y CB 0.210 38.629 38.460 -0.069 0.000 1.166 258 Y HN 0.143 nan 8.280 nan 0.000 0.531 259 H N -1.190 117.956 119.070 0.127 0.000 2.690 259 H HA -0.246 4.312 4.556 0.004 0.000 0.309 259 H C 1.095 176.495 175.328 0.120 0.000 1.138 259 H CA 0.881 56.982 56.048 0.088 0.000 1.142 259 H CB -1.506 28.273 29.762 0.029 0.000 1.410 259 H HN 0.488 nan 8.280 nan 0.000 0.409 260 L N -1.578 119.766 121.223 0.200 0.000 2.408 260 L HA 0.029 4.371 4.340 0.004 0.000 0.215 260 L C 2.207 179.192 176.870 0.191 0.000 1.081 260 L CA 0.420 55.361 54.840 0.169 0.000 0.840 260 L CB -0.148 41.992 42.059 0.135 0.000 1.002 260 L HN 0.352 nan 8.230 nan 0.000 0.468 261 F N 1.377 121.379 119.950 0.086 0.000 2.069 261 F HA -0.368 4.162 4.527 0.004 0.000 0.298 261 F C 2.656 178.561 175.800 0.176 0.000 1.113 261 F CA 2.120 60.197 58.000 0.129 0.000 1.214 261 F CB -0.057 38.938 39.000 -0.007 0.000 0.978 261 F HN 0.066 nan 8.300 nan 0.000 0.474 262 Q N 1.532 121.581 119.800 0.415 0.000 2.066 262 Q HA -0.262 4.080 4.340 0.004 0.000 0.216 262 Q C -0.676 175.414 176.000 0.150 0.000 1.035 262 Q CA 3.432 59.388 55.803 0.255 0.000 0.897 262 Q CB -2.029 26.800 28.738 0.150 0.000 1.010 262 Q HN 0.297 nan 8.270 nan 0.000 0.416 263 P HA -0.180 nan 4.420 nan 0.000 0.215 263 P C 1.314 178.606 177.300 -0.013 0.000 1.157 263 P CA 1.856 64.981 63.100 0.041 0.000 0.874 263 P CB -0.225 31.496 31.700 0.035 0.000 0.790 264 L N -2.341 118.841 121.223 -0.069 0.000 2.093 264 L HA -0.023 4.319 4.340 0.004 0.000 0.208 264 L C 1.465 178.025 176.870 -0.517 0.000 1.085 264 L CA 1.365 56.019 54.840 -0.311 0.000 0.755 264 L CB -1.151 40.657 42.059 -0.420 0.000 0.904 264 L HN -0.171 nan 8.230 nan 0.000 0.435 265 F N 0.196 120.056 119.950 -0.150 0.000 2.438 265 F HA 0.309 4.838 4.527 0.004 0.000 0.315 265 F C -1.452 174.410 175.800 0.103 0.000 1.258 265 F CA -1.951 56.043 58.000 -0.011 0.000 1.180 265 F CB 0.043 38.981 39.000 -0.105 0.000 1.412 265 F HN -0.136 nan 8.300 nan 0.000 0.544 266 P HA -0.186 nan 4.420 nan 0.000 0.213 266 P C 1.526 178.944 177.300 0.197 0.000 1.170 266 P CA 1.965 65.149 63.100 0.140 0.000 0.898 266 P CB -0.127 31.623 31.700 0.083 0.000 0.787 267 T N 0.874 115.573 114.554 0.242 0.000 2.668 267 T HA -0.232 4.120 4.350 0.004 0.000 0.265 267 T C 2.017 176.967 174.700 0.415 0.000 1.041 267 T CA 1.774 64.066 62.100 0.320 0.000 1.160 267 T CB -1.053 68.058 68.868 0.404 0.000 0.857 267 T HN 0.123 nan 8.240 nan 0.000 0.455 268 I N 1.267 122.071 120.570 0.392 0.000 2.185 268 I HA -0.131 4.042 4.170 0.004 0.000 0.235 268 I C 2.868 179.200 176.117 0.358 0.000 1.069 268 I CA 1.504 63.051 61.300 0.413 0.000 1.354 268 I CB -1.077 37.187 38.000 0.440 0.000 1.093 268 I HN 0.292 nan 8.210 nan 0.000 0.411 269 T N 0.570 115.180 114.554 0.093 0.000 2.718 269 T HA -0.343 4.010 4.350 0.004 0.000 0.266 269 T C 1.851 176.336 174.700 -0.357 0.000 1.033 269 T CA 1.861 63.589 62.100 -0.621 0.000 1.151 269 T CB -0.755 67.861 68.868 -0.421 0.000 0.853 269 T HN 0.333 nan 8.240 nan 0.000 0.466 270 R N 0.565 121.005 120.500 -0.100 0.000 2.170 270 R HA -0.153 4.189 4.340 0.004 0.000 0.242 270 R C 1.290 177.414 176.300 -0.292 0.000 1.145 270 R CA 1.496 57.459 56.100 -0.227 0.000 0.984 270 R CB -0.348 29.750 30.300 -0.337 0.000 0.869 270 R HN 0.587 nan 8.270 nan 0.000 0.455 271 Y N -1.048 119.305 120.300 0.089 0.000 2.485 271 Y HA 0.217 4.769 4.550 0.004 0.000 0.260 271 Y C 0.323 176.379 175.900 0.259 0.000 1.173 271 Y CA -0.747 57.439 58.100 0.144 0.000 1.252 271 Y CB 0.134 38.670 38.460 0.127 0.000 1.123 271 Y HN -0.105 nan 8.280 nan 0.000 0.524 272 F N 0.748 120.738 119.950 0.067 0.000 2.527 272 F HA 0.154 4.683 4.527 0.004 0.000 0.316 272 F C 1.170 176.965 175.800 -0.007 0.000 1.258 272 F CA 0.110 58.111 58.000 0.003 0.000 1.314 272 F CB 0.616 39.584 39.000 -0.053 0.000 1.200 272 F HN -0.096 nan 8.300 nan 0.000 0.577 273 T N -2.496 112.145 114.554 0.145 0.000 2.901 273 T HA 0.282 4.634 4.350 0.004 0.000 0.293 273 T C 0.229 174.960 174.700 0.052 0.000 1.084 273 T CA -0.815 61.326 62.100 0.068 0.000 1.008 273 T CB 1.970 70.850 68.868 0.019 0.000 1.170 273 T HN 0.632 nan 8.240 nan 0.000 0.509 274 E N 0.615 120.833 120.200 0.031 0.000 2.016 274 E HA -0.113 4.239 4.350 0.004 0.000 0.190 274 E C 2.020 178.624 176.600 0.006 0.000 0.985 274 E CA 0.749 57.162 56.400 0.022 0.000 0.802 274 E CB -0.198 29.509 29.700 0.013 0.000 0.762 274 E HN 0.765 nan 8.360 nan 0.000 0.448 275 N N -0.187 118.512 118.700 -0.002 0.000 2.089 275 N HA -0.274 4.468 4.740 0.004 0.000 0.198 275 N C 1.246 176.747 175.510 -0.015 0.000 1.017 275 N CA 1.717 54.761 53.050 -0.008 0.000 0.880 275 N CB -0.015 38.465 38.487 -0.012 0.000 1.042 275 N HN 0.305 nan 8.380 nan 0.000 0.446 276 G N -0.345 108.440 108.800 -0.026 0.000 2.201 276 G HA2 -0.178 3.784 3.960 0.004 0.000 0.212 276 G HA3 -0.178 3.784 3.960 0.004 0.000 0.212 276 G C -0.558 174.307 174.900 -0.058 0.000 0.994 276 G CA 0.190 45.261 45.100 -0.048 0.000 0.644 276 G HN 0.483 nan 8.290 nan 0.000 0.508 277 D N 0.973 121.346 120.400 -0.045 0.000 2.472 277 D HA 0.655 5.297 4.640 0.004 0.000 0.234 277 D C 0.224 176.489 176.300 -0.059 0.000 1.088 277 D CA 0.595 54.567 54.000 -0.046 0.000 0.882 277 D CB 1.079 41.861 40.800 -0.030 0.000 1.037 277 D HN 0.262 nan 8.370 nan 0.000 0.520 278 S N 2.720 118.370 115.700 -0.082 0.000 2.823 278 S HA 0.699 5.171 4.470 0.004 0.000 0.316 278 S C -2.030 172.488 174.600 -0.136 0.000 1.116 278 S CA -1.403 56.731 58.200 -0.109 0.000 0.911 278 S CB 1.477 64.612 63.200 -0.107 0.000 1.276 278 S HN 0.058 nan 8.310 nan 0.000 0.565 279 P HA 0.189 nan 4.420 nan 0.000 0.212 279 P C 1.836 179.066 177.300 -0.117 0.000 1.146 279 P CA 0.436 63.394 63.100 -0.236 0.000 0.891 279 P CB -0.143 31.204 31.700 -0.588 0.000 0.773 280 M N 0.171 119.602 119.600 -0.282 0.000 2.124 280 M HA -0.314 4.168 4.480 0.004 0.000 0.253 280 M C 1.696 178.027 176.300 0.050 0.000 1.077 280 M CA 2.144 57.540 55.300 0.161 0.000 1.085 280 M CB -0.538 32.128 32.600 0.110 0.000 1.320 280 M HN -0.046 nan 8.290 nan 0.000 0.404 281 E N -0.607 119.543 120.200 -0.084 0.000 2.017 281 E HA -0.230 4.122 4.350 0.004 0.000 0.193 281 E C 2.017 178.571 176.600 -0.076 0.000 0.997 281 E CA 1.526 57.828 56.400 -0.163 0.000 0.804 281 E CB -0.187 29.386 29.700 -0.211 0.000 0.757 281 E HN 0.539 nan 8.360 nan 0.000 0.448 282 R N 0.580 121.057 120.500 -0.038 0.000 2.096 282 R HA -0.093 4.250 4.340 0.004 0.000 0.235 282 R C 2.530 178.841 176.300 0.019 0.000 1.127 282 R CA 0.787 56.883 56.100 -0.007 0.000 0.968 282 R CB -0.354 29.945 30.300 -0.003 0.000 0.861 282 R HN 0.248 nan 8.270 nan 0.000 0.440 283 I N 1.571 122.189 120.570 0.080 0.000 2.091 283 I HA -0.292 3.880 4.170 0.004 0.000 0.239 283 I C 1.770 177.912 176.117 0.042 0.000 1.061 283 I CA 1.990 63.358 61.300 0.113 0.000 1.317 283 I CB -0.414 37.749 38.000 0.271 0.000 1.031 283 I HN 0.151 nan 8.210 nan 0.000 0.401 284 I N 0.818 121.398 120.570 0.016 0.000 2.423 284 I HA -0.271 3.902 4.170 0.004 0.000 0.254 284 I C 2.379 178.417 176.117 -0.131 0.000 1.151 284 I CA 1.113 62.376 61.300 -0.061 0.000 1.421 284 I CB -0.639 37.297 38.000 -0.106 0.000 1.079 284 I HN 0.289 nan 8.210 nan 0.000 0.431 285 E N 0.519 120.663 120.200 -0.094 0.000 2.110 285 E HA -0.273 4.080 4.350 0.004 0.000 0.193 285 E C 2.163 178.706 176.600 -0.094 0.000 0.988 285 E CA 1.167 57.550 56.400 -0.029 0.000 0.804 285 E CB -0.026 29.710 29.700 0.060 0.000 0.745 285 E HN 0.426 nan 8.360 nan 0.000 0.458 286 Q N 0.509 120.265 119.800 -0.074 0.000 2.089 286 Q HA -0.070 4.273 4.340 0.004 0.000 0.195 286 Q C 2.130 178.094 176.000 -0.059 0.000 0.963 286 Q CA 0.789 56.541 55.803 -0.086 0.000 0.834 286 Q CB -0.224 28.488 28.738 -0.043 0.000 0.906 286 Q HN 0.180 nan 8.270 nan 0.000 0.452 287 V N 0.214 120.121 119.914 -0.011 0.000 2.453 287 V HA -0.245 3.877 4.120 0.004 0.000 0.252 287 V C 1.729 177.824 176.094 0.002 0.000 1.068 287 V CA 1.713 64.035 62.300 0.036 0.000 1.070 287 V CB -0.268 31.607 31.823 0.086 0.000 0.664 287 V HN 0.416 nan 8.190 nan 0.000 0.461 288 L N -0.868 120.333 121.223 -0.037 0.000 2.084 288 L HA -0.063 4.279 4.340 0.004 0.000 0.202 288 L C 2.655 179.486 176.870 -0.065 0.000 1.074 288 L CA 1.810 56.628 54.840 -0.036 0.000 0.757 288 L CB -0.870 41.176 42.059 -0.021 0.000 0.918 288 L HN 0.236 nan 8.230 nan 0.000 0.444 289 K N 0.332 120.650 120.400 -0.136 0.000 2.089 289 K HA -0.227 4.096 4.320 0.004 0.000 0.210 289 K C 1.880 178.405 176.600 -0.125 0.000 1.048 289 K CA 1.856 58.014 56.287 -0.214 0.000 0.926 289 K CB -0.159 32.136 32.500 -0.342 0.000 0.714 289 K HN 0.280 nan 8.250 nan 0.000 0.448 290 N N -0.150 118.493 118.700 -0.096 0.000 2.080 290 N HA -0.106 4.636 4.740 0.004 0.000 0.189 290 N C 1.816 177.277 175.510 -0.081 0.000 1.036 290 N CA 1.433 54.437 53.050 -0.076 0.000 0.846 290 N CB -0.746 37.705 38.487 -0.060 0.000 1.015 290 N HN 0.070 nan 8.380 nan 0.000 0.423 291 T N 1.377 115.883 114.554 -0.080 0.000 2.684 291 T HA -0.123 4.229 4.350 0.004 0.000 0.267 291 T C 1.025 175.639 174.700 -0.144 0.000 1.036 291 T CA 1.357 63.397 62.100 -0.100 0.000 1.148 291 T CB -0.440 68.381 68.868 -0.078 0.000 0.863 291 T HN 0.182 nan 8.240 nan 0.000 0.436 292 D N 0.429 120.747 120.400 -0.138 0.000 2.133 292 D HA -0.098 4.544 4.640 0.004 0.000 0.192 292 D C 2.297 178.483 176.300 -0.191 0.000 1.001 292 D CA 1.420 55.293 54.000 -0.212 0.000 0.844 292 D CB -0.507 40.248 40.800 -0.075 0.000 0.944 292 D HN 0.316 nan 8.370 nan 0.000 0.447 293 T N -0.527 113.990 114.554 -0.061 0.000 2.809 293 T HA -0.070 4.283 4.350 0.004 0.000 0.260 293 T C 1.864 176.547 174.700 -0.028 0.000 1.039 293 T CA 0.727 62.830 62.100 0.005 0.000 1.141 293 T CB -0.046 68.815 68.868 -0.012 0.000 0.869 293 T HN 0.071 nan 8.240 nan 0.000 0.437 294 R N 0.412 120.871 120.500 -0.069 0.000 2.211 294 R HA -0.080 4.262 4.340 0.004 0.000 0.240 294 R C 1.723 177.974 176.300 -0.083 0.000 1.144 294 R CA 1.090 57.145 56.100 -0.075 0.000 0.992 294 R CB -0.149 30.093 30.300 -0.097 0.000 0.869 294 R HN 0.293 nan 8.270 nan 0.000 0.462 295 I N -0.732 119.762 120.570 -0.127 0.000 2.628 295 I HA -0.100 4.073 4.170 0.004 0.000 0.255 295 I C 1.733 177.782 176.117 -0.114 0.000 1.119 295 I CA 0.960 62.166 61.300 -0.157 0.000 1.448 295 I CB -1.384 36.458 38.000 -0.264 0.000 1.133 295 I HN 0.176 nan 8.210 nan 0.000 0.438 296 H N 1.584 120.578 119.070 -0.126 0.000 2.568 296 H HA -0.007 4.551 4.556 0.004 0.000 0.281 296 H C -0.040 175.247 175.328 -0.068 0.000 1.028 296 H CA 0.568 56.551 56.048 -0.107 0.000 1.199 296 H CB -0.258 29.438 29.762 -0.110 0.000 1.352 296 H HN 0.264 nan 8.280 nan 0.000 0.605 297 N N 1.241 119.967 118.700 0.044 0.000 2.841 297 N HA 0.022 4.764 4.740 0.004 0.000 0.257 297 N C -0.979 174.525 175.510 -0.010 0.000 1.396 297 N CA -0.360 52.697 53.050 0.013 0.000 0.823 297 N CB 0.462 38.949 38.487 0.001 0.000 1.162 297 N HN -0.097 nan 8.380 nan 0.000 0.503 298 D N 1.399 121.795 120.400 -0.006 0.000 4.315 298 D HA -0.209 4.433 4.640 0.004 0.000 0.188 298 D C -0.287 175.998 176.300 -0.025 0.000 1.225 298 D CA 1.295 55.286 54.000 -0.016 0.000 0.663 298 D CB -0.364 40.432 40.800 -0.006 0.000 1.100 298 D HN 0.492 nan 8.370 nan 0.000 0.522 299 M N 0.336 119.914 119.600 -0.038 0.000 2.326 299 M HA 0.216 4.698 4.480 0.004 0.000 0.306 299 M C 0.447 176.715 176.300 -0.054 0.000 1.054 299 M CA -0.949 54.325 55.300 -0.044 0.000 0.922 299 M CB 2.955 35.526 32.600 -0.048 0.000 1.632 299 M HN -0.032 nan 8.290 nan 0.000 0.436 300 R N 2.339 122.811 120.500 -0.047 0.000 2.538 300 R HA 0.357 4.699 4.340 0.004 0.000 0.282 300 R C -1.390 174.870 176.300 -0.066 0.000 1.009 300 R CA -0.022 56.049 56.100 -0.049 0.000 1.063 300 R CB 0.602 30.880 30.300 -0.037 0.000 0.945 300 R HN 0.606 nan 8.270 nan 0.000 0.414 301 V N 3.571 123.442 119.914 -0.071 0.000 2.628 301 V HA 0.288 4.410 4.120 0.004 0.000 0.306 301 V C -1.004 175.050 176.094 -0.066 0.000 1.045 301 V CA -1.081 61.165 62.300 -0.091 0.000 0.905 301 V CB 1.935 33.699 31.823 -0.099 0.000 0.997 301 V HN 0.976 nan 8.190 nan 0.000 0.436 302 N N 7.043 125.704 118.700 -0.065 0.000 2.458 302 N HA 0.458 5.200 4.740 0.004 0.000 0.270 302 N C -1.473 174.050 175.510 0.021 0.000 1.102 302 N CA -1.665 51.383 53.050 -0.005 0.000 0.967 302 N CB 1.765 40.271 38.487 0.032 0.000 1.078 302 N HN 0.508 nan 8.380 nan 0.000 0.471 303 P HA -0.106 nan 4.420 nan 0.000 0.215 303 P C 0.707 177.978 177.300 -0.050 0.000 1.157 303 P CA 1.044 64.111 63.100 -0.056 0.000 0.859 303 P CB 0.071 31.756 31.700 -0.024 0.000 0.786 304 A N -0.562 122.285 122.820 0.046 0.000 1.978 304 A HA -0.190 4.132 4.320 0.004 0.000 0.220 304 A C 2.176 179.806 177.584 0.077 0.000 1.170 304 A CA 1.311 53.394 52.037 0.078 0.000 0.636 304 A CB -1.923 17.105 19.000 0.047 0.000 0.810 304 A HN 0.145 nan 8.150 nan 0.000 0.448 305 F N 0.065 119.984 119.950 -0.052 0.000 2.095 305 F HA -0.173 4.356 4.527 0.004 0.000 0.298 305 F C 1.997 177.797 175.800 0.000 0.000 1.104 305 F CA 1.913 59.889 58.000 -0.041 0.000 1.232 305 F CB -0.206 38.764 39.000 -0.051 0.000 0.987 305 F HN 0.232 nan 8.300 nan 0.000 0.475 306 L N -0.976 120.358 121.223 0.185 0.000 2.079 306 L HA -0.267 4.075 4.340 0.004 0.000 0.210 306 L C 2.278 179.271 176.870 0.206 0.000 1.081 306 L CA 1.189 56.096 54.840 0.111 0.000 0.752 306 L CB -0.506 41.528 42.059 -0.041 0.000 0.896 306 L HN 0.083 nan 8.230 nan 0.000 0.433 307 F N 0.271 120.331 119.950 0.183 0.000 2.060 307 F HA -0.130 4.399 4.527 0.004 0.000 0.295 307 F C 2.727 178.740 175.800 0.355 0.000 1.120 307 F CA 0.928 59.122 58.000 0.322 0.000 1.205 307 F CB -1.478 37.644 39.000 0.204 0.000 0.986 307 F HN 0.123 nan 8.300 nan 0.000 0.470 308 A N -0.023 122.949 122.820 0.254 0.000 2.076 308 A HA -0.075 4.248 4.320 0.004 0.000 0.220 308 A C 2.411 180.193 177.584 0.329 0.000 1.160 308 A CA 1.684 53.862 52.037 0.234 0.000 0.653 308 A CB -1.233 17.517 19.000 -0.417 0.000 0.801 308 A HN 0.326 nan 8.150 nan 0.000 0.455 309 A N -0.473 122.360 122.820 0.021 0.000 1.883 309 A HA -0.133 4.189 4.320 0.004 0.000 0.217 309 A C 2.215 179.871 177.584 0.120 0.000 1.186 309 A CA 2.025 54.008 52.037 -0.090 0.000 0.624 309 A CB -0.470 18.465 19.000 -0.108 0.000 0.822 309 A HN 0.536 nan 8.150 nan 0.000 0.444 310 M N -1.887 117.868 119.600 0.258 0.000 2.115 310 M HA 0.067 4.549 4.480 0.004 0.000 0.261 310 M C 1.912 178.272 176.300 0.101 0.000 1.079 310 M CA 1.380 56.753 55.300 0.122 0.000 1.143 310 M CB -0.568 32.023 32.600 -0.015 0.000 1.332 310 M HN 0.388 nan 8.290 nan 0.000 0.421 311 F N -0.370 119.757 119.950 0.296 0.000 2.287 311 F HA -0.292 4.237 4.527 0.004 0.000 0.301 311 F C 2.071 177.934 175.800 0.106 0.000 1.069 311 F CA 1.094 59.232 58.000 0.230 0.000 1.372 311 F CB -0.835 38.360 39.000 0.326 0.000 1.056 311 F HN 0.390 nan 8.300 nan 0.000 0.523 312 W N 0.814 122.128 121.300 0.024 0.000 2.287 312 W HA -0.449 4.213 4.660 0.004 0.000 0.341 312 W C 2.174 178.485 176.519 -0.346 0.000 1.361 312 W CA 2.189 59.348 57.345 -0.311 0.000 1.241 312 W CB -1.018 28.115 29.460 -0.545 0.000 1.120 312 W HN 0.079 nan 8.180 nan 0.000 0.468 313 Y N 0.236 120.451 120.300 -0.140 0.000 2.014 313 Y HA -0.232 4.320 4.550 0.004 0.000 0.272 313 Y C -0.067 175.533 175.900 -0.500 0.000 1.164 313 Y CA 2.107 59.981 58.100 -0.377 0.000 1.114 313 Y CB -2.718 35.637 38.460 -0.176 0.000 0.961 313 Y HN 0.009 nan 8.280 nan 0.000 0.489 314 P HA -0.252 nan 4.420 nan 0.000 0.217 314 P C 1.960 179.031 177.300 -0.382 0.000 1.162 314 P CA 2.119 64.875 63.100 -0.572 0.000 0.901 314 P CB -0.282 31.269 31.700 -0.249 0.000 0.793 315 L N -2.201 118.834 121.223 -0.313 0.000 2.141 315 L HA -0.086 4.257 4.340 0.004 0.000 0.209 315 L C 2.057 178.559 176.870 -0.614 0.000 1.094 315 L CA 1.804 56.376 54.840 -0.445 0.000 0.763 315 L CB -1.489 40.167 42.059 -0.672 0.000 0.908 315 L HN -0.148 nan 8.230 nan 0.000 0.437 316 L N 0.206 120.999 121.223 -0.717 0.000 2.027 316 L HA -0.143 4.200 4.340 0.004 0.000 0.206 316 L C 2.580 179.200 176.870 -0.417 0.000 1.074 316 L CA 1.962 56.367 54.840 -0.725 0.000 0.745 316 L CB -1.014 40.517 42.059 -0.880 0.000 0.898 316 L HN 0.492 nan 8.230 nan 0.000 0.433 317 E N -1.574 118.437 120.200 -0.316 0.000 2.204 317 E HA -0.154 4.198 4.350 0.004 0.000 0.195 317 E C 1.938 178.463 176.600 -0.125 0.000 0.990 317 E CA 1.393 57.700 56.400 -0.155 0.000 0.821 317 E CB -0.000 29.678 29.700 -0.036 0.000 0.750 317 E HN 0.461 nan 8.360 nan 0.000 0.477 318 T N -0.265 114.179 114.554 -0.184 0.000 2.612 318 T HA -0.125 4.227 4.350 0.004 0.000 0.259 318 T C 1.827 176.403 174.700 -0.206 0.000 1.065 318 T CA 1.542 63.554 62.100 -0.147 0.000 1.167 318 T CB -0.647 68.118 68.868 -0.172 0.000 0.863 318 T HN 0.339 nan 8.240 nan 0.000 0.407 319 A N 1.178 123.800 122.820 -0.331 0.000 1.954 319 A HA -0.341 3.981 4.320 0.004 0.000 0.222 319 A C 2.208 179.624 177.584 -0.280 0.000 1.199 319 A CA 2.713 54.538 52.037 -0.353 0.000 0.657 319 A CB -1.059 17.614 19.000 -0.544 0.000 0.823 319 A HN 0.643 nan 8.150 nan 0.000 0.463 320 Q N -0.424 119.223 119.800 -0.256 0.000 1.948 320 Q HA -0.249 4.093 4.340 0.004 0.000 0.205 320 Q C 2.212 178.106 176.000 -0.177 0.000 0.992 320 Q CA 2.429 58.097 55.803 -0.225 0.000 0.849 320 Q CB -0.255 28.385 28.738 -0.162 0.000 0.918 320 Q HN 0.693 nan 8.270 nan 0.000 0.421 321 K N 0.501 120.827 120.400 -0.124 0.000 2.044 321 K HA -0.210 4.112 4.320 0.004 0.000 0.210 321 K C 2.178 178.722 176.600 -0.094 0.000 1.049 321 K CA 1.921 58.154 56.287 -0.090 0.000 0.927 321 K CB -0.628 31.838 32.500 -0.057 0.000 0.713 321 K HN 0.580 nan 8.250 nan 0.000 0.443 322 I N -1.398 119.112 120.570 -0.101 0.000 2.264 322 I HA -0.182 3.991 4.170 0.004 0.000 0.248 322 I C 2.276 178.336 176.117 -0.096 0.000 1.111 322 I CA 1.577 62.827 61.300 -0.084 0.000 1.382 322 I CB -0.726 37.226 38.000 -0.081 0.000 1.060 322 I HN 0.139 nan 8.210 nan 0.000 0.418 323 A N 2.062 124.793 122.820 -0.148 0.000 1.903 323 A HA -0.292 4.030 4.320 0.004 0.000 0.219 323 A C 2.432 179.939 177.584 -0.128 0.000 1.191 323 A CA 2.632 54.561 52.037 -0.180 0.000 0.638 323 A CB -0.846 17.953 19.000 -0.336 0.000 0.823 323 A HN 0.848 nan 8.150 nan 0.000 0.451 324 Q N -1.944 117.788 119.800 -0.114 0.000 2.226 324 Q HA 0.062 4.404 4.340 0.004 0.000 0.199 324 Q C 1.766 177.732 176.000 -0.056 0.000 0.945 324 Q CA 0.741 56.495 55.803 -0.080 0.000 0.861 324 Q CB -0.501 28.189 28.738 -0.080 0.000 0.953 324 Q HN 0.664 nan 8.270 nan 0.000 0.490 325 E N 1.195 121.362 120.200 -0.056 0.000 2.501 325 E HA -0.057 4.295 4.350 0.004 0.000 0.203 325 E C -0.527 176.053 176.600 -0.033 0.000 1.072 325 E CA 0.339 56.714 56.400 -0.042 0.000 0.885 325 E CB 0.295 29.969 29.700 -0.042 0.000 0.813 325 E HN 0.182 nan 8.360 nan 0.000 0.556 326 S N -1.683 113.996 115.700 -0.035 0.000 2.533 326 S HA 0.479 4.952 4.470 0.004 0.000 0.271 326 S C -0.532 174.056 174.600 -0.020 0.000 1.143 326 S CA -0.306 57.880 58.200 -0.023 0.000 0.891 326 S CB 1.637 64.825 63.200 -0.019 0.000 1.105 326 S HN 0.146 nan 8.310 nan 0.000 0.468 327 G N 2.718 111.511 108.800 -0.011 0.000 2.367 327 G HA2 0.504 4.466 3.960 0.004 0.000 0.282 327 G HA3 0.504 4.466 3.960 0.004 0.000 0.282 327 G C -0.935 173.968 174.900 0.004 0.000 1.140 327 G CA 0.352 45.449 45.100 -0.005 0.000 1.088 327 G HN 0.746 nan 8.290 nan 0.000 0.431 328 L N 1.546 122.773 121.223 0.007 0.000 2.789 328 L HA 0.450 4.792 4.340 0.004 0.000 0.254 328 L C 0.257 177.151 176.870 0.039 0.000 0.952 328 L CA -0.509 54.346 54.840 0.026 0.000 0.942 328 L CB 1.878 43.954 42.059 0.028 0.000 1.502 328 L HN 0.638 nan 8.230 nan 0.000 0.425 329 T N 0.456 115.054 114.554 0.073 0.000 2.868 329 T HA 0.213 4.565 4.350 0.004 0.000 0.292 329 T C 1.014 175.835 174.700 0.202 0.000 1.028 329 T CA 0.315 62.484 62.100 0.115 0.000 1.059 329 T CB 0.408 69.347 68.868 0.118 0.000 0.991 329 T HN 0.465 nan 8.240 nan 0.000 0.531 330 Y N 1.641 121.993 120.300 0.088 0.000 2.049 330 Y HA -0.187 4.365 4.550 0.004 0.000 0.277 330 Y C 2.703 178.709 175.900 0.177 0.000 1.143 330 Y CA 2.289 60.460 58.100 0.119 0.000 1.115 330 Y CB -1.209 37.321 38.460 0.116 0.000 0.975 330 Y HN 0.986 nan 8.280 nan 0.000 0.487 331 H N -0.463 118.742 119.070 0.225 0.000 2.362 331 H HA -0.224 4.335 4.556 0.004 0.000 0.294 331 H C 1.571 176.997 175.328 0.163 0.000 1.113 331 H CA 2.004 58.103 56.048 0.086 0.000 1.253 331 H CB 0.032 29.812 29.762 0.029 0.000 1.363 331 H HN 0.410 nan 8.280 nan 0.000 0.494 332 D N -0.261 120.290 120.400 0.251 0.000 2.077 332 D HA -0.074 4.569 4.640 0.004 0.000 0.197 332 D C 2.366 178.778 176.300 0.187 0.000 0.983 332 D CA 1.333 55.437 54.000 0.172 0.000 0.841 332 D CB -0.750 40.133 40.800 0.139 0.000 0.992 332 D HN 0.397 nan 8.370 nan 0.000 0.450 333 A N 0.352 123.291 122.820 0.198 0.000 1.929 333 A HA -0.301 4.021 4.320 0.004 0.000 0.221 333 A C 2.228 179.921 177.584 0.182 0.000 1.211 333 A CA 1.905 54.026 52.037 0.141 0.000 0.657 333 A CB -1.414 17.622 19.000 0.060 0.000 0.827 333 A HN 0.336 nan 8.150 nan 0.000 0.462 334 F N 0.332 120.391 119.950 0.181 0.000 2.043 334 F HA -0.145 4.385 4.527 0.004 0.000 0.297 334 F C 2.694 178.506 175.800 0.020 0.000 1.121 334 F CA 1.767 59.828 58.000 0.102 0.000 1.199 334 F CB -0.462 38.560 39.000 0.038 0.000 0.968 334 F HN 0.340 nan 8.300 nan 0.000 0.478 335 A N 0.575 123.602 122.820 0.346 0.000 1.935 335 A HA -0.312 4.010 4.320 0.004 0.000 0.224 335 A C 1.971 179.648 177.584 0.154 0.000 1.324 335 A CA 2.562 54.727 52.037 0.212 0.000 0.686 335 A CB -1.271 17.796 19.000 0.112 0.000 0.837 335 A HN 0.453 nan 8.150 nan 0.000 0.481 336 L N -1.448 119.831 121.223 0.092 0.000 2.131 336 L HA 0.055 4.397 4.340 0.004 0.000 0.206 336 L C 2.986 179.859 176.870 0.004 0.000 1.087 336 L CA 1.619 56.486 54.840 0.045 0.000 0.767 336 L CB -2.345 39.729 42.059 0.025 0.000 0.917 336 L HN 0.446 nan 8.230 nan 0.000 0.441 337 A N 0.774 123.561 122.820 -0.056 0.000 1.896 337 A HA -0.285 4.037 4.320 0.004 0.000 0.220 337 A C 2.421 179.920 177.584 -0.143 0.000 1.206 337 A CA 2.486 54.411 52.037 -0.186 0.000 0.647 337 A CB -0.581 18.157 19.000 -0.436 0.000 0.828 337 A HN 0.402 nan 8.150 nan 0.000 0.455 338 M N -0.849 118.721 119.600 -0.049 0.000 2.080 338 M HA -0.203 4.279 4.480 0.004 0.000 0.260 338 M C 1.938 178.313 176.300 0.125 0.000 1.068 338 M CA 1.899 57.277 55.300 0.131 0.000 1.109 338 M CB -0.864 31.974 32.600 0.397 0.000 1.342 338 M HN 0.425 nan 8.290 nan 0.000 0.405 339 N N 1.016 119.769 118.700 0.088 0.000 2.104 339 N HA -0.154 4.589 4.740 0.004 0.000 0.190 339 N C 1.113 176.641 175.510 0.029 0.000 1.024 339 N CA 1.643 54.727 53.050 0.057 0.000 0.853 339 N CB -0.595 37.919 38.487 0.044 0.000 1.008 339 N HN 0.386 nan 8.380 nan 0.000 0.424 340 D N -0.634 119.775 120.400 0.015 0.000 2.234 340 D HA -0.008 4.634 4.640 0.004 0.000 0.205 340 D C 1.853 178.162 176.300 0.016 0.000 0.962 340 D CA 0.275 54.280 54.000 0.008 0.000 0.855 340 D CB -0.081 40.719 40.800 -0.000 0.000 0.951 340 D HN 0.095 nan 8.370 nan 0.000 0.500 341 V N 0.368 120.292 119.914 0.017 0.000 2.548 341 V HA -0.113 4.009 4.120 0.004 0.000 0.249 341 V C 2.309 178.404 176.094 0.002 0.000 1.055 341 V CA 0.946 63.274 62.300 0.046 0.000 1.065 341 V CB -0.529 31.326 31.823 0.053 0.000 0.681 341 V HN 0.157 nan 8.190 nan 0.000 0.462 342 L N -0.079 121.139 121.223 -0.009 0.000 2.007 342 L HA -0.076 4.266 4.340 0.004 0.000 0.205 342 L C 2.492 179.326 176.870 -0.059 0.000 1.073 342 L CA 1.575 56.376 54.840 -0.066 0.000 0.744 342 L CB -0.801 41.247 42.059 -0.019 0.000 0.898 342 L HN 0.242 nan 8.230 nan 0.000 0.435 343 D N -0.157 120.228 120.400 -0.025 0.000 2.158 343 D HA -0.253 4.390 4.640 0.004 0.000 0.197 343 D C 1.922 178.209 176.300 -0.021 0.000 0.995 343 D CA 1.364 55.350 54.000 -0.023 0.000 0.846 343 D CB -0.068 40.726 40.800 -0.009 0.000 0.941 343 D HN 0.448 nan 8.370 nan 0.000 0.456 344 E N 0.541 120.738 120.200 -0.005 0.000 2.016 344 E HA -0.098 4.254 4.350 0.004 0.000 0.190 344 E C 2.059 178.661 176.600 0.004 0.000 0.985 344 E CA 0.939 57.347 56.400 0.013 0.000 0.802 344 E CB -0.000 29.728 29.700 0.047 0.000 0.762 344 E HN 0.136 nan 8.360 nan 0.000 0.448 345 A N 0.710 123.530 122.820 -0.000 0.000 1.930 345 A HA -0.173 4.149 4.320 0.004 0.000 0.217 345 A C 2.497 180.013 177.584 -0.113 0.000 1.175 345 A CA 1.267 53.286 52.037 -0.029 0.000 0.627 345 A CB -1.138 17.835 19.000 -0.044 0.000 0.815 345 A HN 0.566 nan 8.150 nan 0.000 0.443 346 C N -0.798 118.428 119.300 -0.124 0.000 2.413 346 C HA -0.095 4.368 4.460 0.004 0.000 0.277 346 C C 2.816 177.759 174.990 -0.077 0.000 1.265 346 C CA 1.358 60.306 59.018 -0.117 0.000 1.752 346 C CB -1.264 26.413 27.740 -0.103 0.000 1.998 346 C HN 0.649 nan 8.230 nan 0.000 0.489 347 R N 0.167 120.635 120.500 -0.054 0.000 2.120 347 R HA -0.087 4.255 4.340 0.004 0.000 0.234 347 R C 2.096 178.375 176.300 -0.035 0.000 1.123 347 R CA 1.730 57.809 56.100 -0.035 0.000 0.975 347 R CB -0.206 30.082 30.300 -0.021 0.000 0.866 347 R HN 0.525 nan 8.270 nan 0.000 0.446 348 S N 0.406 116.076 115.700 -0.051 0.000 2.436 348 S HA 0.063 4.535 4.470 0.004 0.000 0.228 348 S C 0.462 175.016 174.600 -0.077 0.000 1.014 348 S CA 0.494 58.655 58.200 -0.065 0.000 0.950 348 S CB 0.036 63.185 63.200 -0.085 0.000 0.784 348 S HN 0.407 nan 8.310 nan 0.000 0.504 349 L N -1.938 119.242 121.223 -0.071 0.000 2.830 349 L HA 0.657 4.999 4.340 0.004 0.000 0.259 349 L C -0.720 176.166 176.870 0.027 0.000 0.943 349 L CA -1.147 53.695 54.840 0.004 0.000 0.997 349 L CB 0.662 42.725 42.059 0.007 0.000 1.427 349 L HN -0.114 nan 8.230 nan 0.000 0.456 350 A N 4.691 127.505 122.820 -0.010 0.000 2.550 350 A HA 0.343 4.665 4.320 0.004 0.000 0.263 350 A C 0.123 177.455 177.584 -0.421 0.000 1.065 350 A CA 0.544 52.493 52.037 -0.147 0.000 0.786 350 A CB -0.433 18.485 19.000 -0.137 0.000 0.985 350 A HN 0.634 nan 8.150 nan 0.000 0.518 351 I N 5.024 125.385 120.570 -0.348 0.000 2.321 351 I HA 0.224 4.397 4.170 0.004 0.000 0.291 351 I C -2.021 173.869 176.117 -0.378 0.000 0.998 351 I CA -2.091 58.932 61.300 -0.463 0.000 1.227 351 I CB 1.548 39.468 38.000 -0.133 0.000 1.368 351 I HN 0.413 nan 8.210 nan 0.000 0.466 352 P HA -0.013 nan 4.420 nan 0.000 0.265 352 P C 0.492 177.717 177.300 -0.124 0.000 1.187 352 P CA 0.056 63.011 63.100 -0.242 0.000 0.766 352 P CB 0.702 32.292 31.700 -0.183 0.000 0.820 353 K N 2.660 123.003 120.400 -0.095 0.000 2.147 353 K HA -0.204 4.118 4.320 0.004 0.000 0.205 353 K C 2.019 178.594 176.600 -0.041 0.000 1.049 353 K CA 1.168 57.419 56.287 -0.061 0.000 0.936 353 K CB -0.031 32.440 32.500 -0.049 0.000 0.722 353 K HN 0.293 nan 8.250 nan 0.000 0.446 354 R N 0.581 121.060 120.500 -0.035 0.000 2.082 354 R HA -0.160 4.183 4.340 0.004 0.000 0.234 354 R C 2.027 178.326 176.300 -0.001 0.000 1.136 354 R CA 1.486 57.579 56.100 -0.012 0.000 0.935 354 R CB -0.300 29.998 30.300 -0.002 0.000 0.842 354 R HN 0.110 nan 8.270 nan 0.000 0.430 355 L N 1.087 122.320 121.223 0.017 0.000 1.989 355 L HA -0.196 4.146 4.340 0.004 0.000 0.211 355 L C 2.858 179.728 176.870 -0.000 0.000 1.071 355 L CA 2.572 57.446 54.840 0.057 0.000 0.749 355 L CB -1.788 40.374 42.059 0.172 0.000 0.890 355 L HN 0.580 nan 8.230 nan 0.000 0.431 356 T N -3.434 111.102 114.554 -0.030 0.000 2.595 356 T HA -0.244 4.108 4.350 0.004 0.000 0.264 356 T C 1.850 176.493 174.700 -0.096 0.000 1.058 356 T CA 2.211 64.263 62.100 -0.080 0.000 1.166 356 T CB -0.986 67.841 68.868 -0.069 0.000 0.863 356 T HN 0.194 nan 8.240 nan 0.000 0.415 357 T N 2.119 116.641 114.554 -0.055 0.000 2.751 357 T HA -0.085 4.268 4.350 0.004 0.000 0.268 357 T C 1.765 176.433 174.700 -0.054 0.000 1.045 357 T CA 1.481 63.557 62.100 -0.040 0.000 1.142 357 T CB -0.520 68.339 68.868 -0.016 0.000 0.851 357 T HN 0.141 nan 8.240 nan 0.000 0.474 358 L N 0.673 121.858 121.223 -0.063 0.000 2.034 358 L HA 0.017 4.360 4.340 0.004 0.000 0.203 358 L C 2.882 179.641 176.870 -0.186 0.000 1.074 358 L CA 1.744 56.543 54.840 -0.068 0.000 0.748 358 L CB -1.528 40.515 42.059 -0.027 0.000 0.905 358 L HN 0.192 nan 8.230 nan 0.000 0.439 359 T N -0.689 113.701 114.554 -0.272 0.000 2.737 359 T HA -0.255 4.098 4.350 0.004 0.000 0.269 359 T C 2.064 176.240 174.700 -0.872 0.000 1.040 359 T CA 1.422 63.166 62.100 -0.594 0.000 1.142 359 T CB -0.190 68.344 68.868 -0.557 0.000 0.861 359 T HN 0.222 nan 8.240 nan 0.000 0.456 360 R N 0.854 121.081 120.500 -0.455 0.000 2.088 360 R HA -0.104 4.238 4.340 0.004 0.000 0.232 360 R C 2.373 178.604 176.300 -0.117 0.000 1.136 360 R CA 1.905 57.898 56.100 -0.178 0.000 0.926 360 R CB -0.460 29.827 30.300 -0.021 0.000 0.837 360 R HN 0.323 nan 8.270 nan 0.000 0.429 361 D N 0.611 120.939 120.400 -0.119 0.000 2.126 361 D HA -0.209 4.433 4.640 0.004 0.000 0.190 361 D C 1.823 178.015 176.300 -0.181 0.000 1.001 361 D CA 1.535 55.467 54.000 -0.112 0.000 0.841 361 D CB -0.384 40.384 40.800 -0.054 0.000 0.949 361 D HN 0.240 nan 8.370 nan 0.000 0.446 362 I N -0.324 120.096 120.570 -0.249 0.000 2.229 362 I HA -0.294 3.878 4.170 0.004 0.000 0.250 362 I C 2.062 178.083 176.117 -0.161 0.000 1.096 362 I CA 1.040 62.180 61.300 -0.266 0.000 1.358 362 I CB -0.450 37.328 38.000 -0.369 0.000 1.047 362 I HN 0.156 nan 8.210 nan 0.000 0.422 363 W N 1.531 122.753 121.300 -0.131 0.000 2.474 363 W HA -0.070 4.592 4.660 0.004 0.000 0.319 363 W C 2.791 179.179 176.519 -0.218 0.000 1.165 363 W CA 0.362 57.655 57.345 -0.088 0.000 1.356 363 W CB -1.462 28.120 29.460 0.203 0.000 1.172 363 W HN 0.211 nan 8.180 nan 0.000 0.478 364 Q N 0.391 120.199 119.800 0.014 0.000 2.388 364 Q HA -0.236 4.106 4.340 0.004 0.000 0.216 364 Q C 1.913 177.793 176.000 -0.200 0.000 0.997 364 Q CA 1.794 57.468 55.803 -0.216 0.000 0.923 364 Q CB -0.988 27.653 28.738 -0.162 0.000 0.922 364 Q HN 0.390 nan 8.270 nan 0.000 0.435 365 L N -0.033 121.070 121.223 -0.201 0.000 2.209 365 L HA -0.099 4.243 4.340 0.004 0.000 0.207 365 L C 2.280 178.992 176.870 -0.264 0.000 1.094 365 L CA 0.368 55.053 54.840 -0.259 0.000 0.790 365 L CB -0.507 41.331 42.059 -0.368 0.000 0.932 365 L HN 0.136 nan 8.230 nan 0.000 0.447 366 Q N 0.440 120.099 119.800 -0.235 0.000 2.308 366 Q HA -0.129 4.214 4.340 0.004 0.000 0.209 366 Q C 1.933 177.844 176.000 -0.148 0.000 0.985 366 Q CA 1.166 56.833 55.803 -0.226 0.000 0.881 366 Q CB -0.062 28.551 28.738 -0.208 0.000 0.917 366 Q HN 0.448 nan 8.270 nan 0.000 0.443 367 L N -0.851 120.277 121.223 -0.157 0.000 2.607 367 L HA 0.121 4.464 4.340 0.004 0.000 0.228 367 L C 1.819 178.624 176.870 -0.109 0.000 1.123 367 L CA 0.533 55.288 54.840 -0.142 0.000 0.890 367 L CB -0.155 41.762 42.059 -0.237 0.000 1.103 367 L HN 0.152 nan 8.230 nan 0.000 0.468 368 R N -0.914 119.511 120.500 -0.125 0.000 2.221 368 R HA 0.188 4.530 4.340 0.004 0.000 0.195 368 R C 1.999 178.252 176.300 -0.079 0.000 0.956 368 R CA 0.142 56.196 56.100 -0.078 0.000 1.064 368 R CB 0.245 30.507 30.300 -0.064 0.000 1.049 368 R HN 0.211 nan 8.270 nan 0.000 0.534 369 M N 0.169 119.652 119.600 -0.196 0.000 2.549 369 M HA -0.081 4.401 4.480 0.004 0.000 0.260 369 M C 2.118 178.383 176.300 -0.057 0.000 1.076 369 M CA 1.071 56.218 55.300 -0.255 0.000 1.090 369 M CB -0.083 32.152 32.600 -0.608 0.000 1.418 369 M HN 0.045 nan 8.290 nan 0.000 0.486 370 S N 0.830 116.487 115.700 -0.071 0.000 2.362 370 S HA -0.039 4.433 4.470 0.004 0.000 0.221 370 S C 1.300 175.876 174.600 -0.040 0.000 1.032 370 S CA 0.512 58.686 58.200 -0.044 0.000 0.973 370 S CB 0.033 63.206 63.200 -0.045 0.000 0.849 370 S HN 0.439 nan 8.310 nan 0.000 0.465 371 R N 2.330 122.808 120.500 -0.036 0.000 2.609 371 R HA 0.136 4.478 4.340 0.004 0.000 0.271 371 R C -0.576 175.691 176.300 -0.055 0.000 1.403 371 R CA -0.288 55.787 56.100 -0.042 0.000 1.138 371 R CB -0.117 30.163 30.300 -0.034 0.000 1.142 371 R HN 0.346 nan 8.270 nan 0.000 0.559 372 R N 3.281 123.712 120.500 -0.114 0.000 2.763 372 R HA -0.150 4.192 4.340 0.004 0.000 0.348 372 R C -0.410 175.811 176.300 -0.132 0.000 0.826 372 R CA 0.712 56.686 56.100 -0.210 0.000 1.109 372 R CB -0.012 30.124 30.300 -0.273 0.000 0.889 372 R HN 0.512 nan 8.270 nan 0.000 0.402 373 Q N 1.062 120.800 119.800 -0.103 0.000 2.307 373 Q HA 0.181 4.523 4.340 0.004 0.000 0.262 373 Q C 1.371 177.351 176.000 -0.032 0.000 0.961 373 Q CA -0.198 55.582 55.803 -0.039 0.000 0.882 373 Q CB 1.985 30.734 28.738 0.019 0.000 1.264 373 Q HN 0.763 nan 8.270 nan 0.000 0.446 374 G N 2.741 111.538 108.800 -0.006 0.000 2.596 374 G HA2 -0.342 3.620 3.960 0.004 0.000 0.223 374 G HA3 -0.342 3.620 3.960 0.004 0.000 0.223 374 G C 1.027 175.975 174.900 0.079 0.000 1.120 374 G CA 1.516 46.632 45.100 0.026 0.000 0.752 374 G HN 0.587 nan 8.290 nan 0.000 0.596 375 K N -1.644 118.825 120.400 0.115 0.000 2.614 375 K HA 0.123 4.445 4.320 0.004 0.000 0.192 375 K C 1.701 178.462 176.600 0.267 0.000 1.398 375 K CA -0.359 56.072 56.287 0.240 0.000 1.074 375 K CB 0.356 33.005 32.500 0.248 0.000 1.182 375 K HN -0.016 nan 8.250 nan 0.000 0.604 376 R N 0.275 120.878 120.500 0.170 0.000 2.193 376 R HA 0.181 4.524 4.340 0.004 0.000 0.213 376 R C 1.847 178.288 176.300 0.235 0.000 1.055 376 R CA 0.961 57.175 56.100 0.189 0.000 0.995 376 R CB -0.758 29.620 30.300 0.130 0.000 0.893 376 R HN 0.247 nan 8.270 nan 0.000 0.459 377 A N 0.935 123.852 122.820 0.162 0.000 1.870 377 A HA -0.231 4.091 4.320 0.004 0.000 0.219 377 A C 1.879 179.651 177.584 0.312 0.000 1.224 377 A CA 1.822 53.947 52.037 0.147 0.000 0.650 377 A CB -1.204 17.615 19.000 -0.302 0.000 0.836 377 A HN 0.452 nan 8.150 nan 0.000 0.454 378 W N -0.013 121.457 121.300 0.283 0.000 2.290 378 W HA -0.295 4.367 4.660 0.004 0.000 0.318 378 W C 2.423 179.088 176.519 0.243 0.000 1.248 378 W CA 2.066 59.577 57.345 0.276 0.000 1.263 378 W CB -0.215 29.358 29.460 0.188 0.000 1.147 378 W HN 0.450 nan 8.180 nan 0.000 0.494 379 K N 0.717 121.381 120.400 0.439 0.000 2.001 379 K HA -0.239 4.083 4.320 0.004 0.000 0.214 379 K C 1.811 178.616 176.600 0.342 0.000 1.050 379 K CA 2.227 58.706 56.287 0.320 0.000 0.934 379 K CB -0.738 31.912 32.500 0.250 0.000 0.718 379 K HN 0.233 nan 8.250 nan 0.000 0.443 380 L N 1.202 122.653 121.223 0.380 0.000 2.042 380 L HA -0.207 4.136 4.340 0.004 0.000 0.210 380 L C 2.685 179.898 176.870 0.571 0.000 1.076 380 L CA 0.535 55.628 54.840 0.421 0.000 0.749 380 L CB -0.749 41.538 42.059 0.380 0.000 0.893 380 L HN 0.323 nan 8.230 nan 0.000 0.432 381 L N 0.565 122.129 121.223 0.568 0.000 2.051 381 L HA -0.264 4.078 4.340 0.004 0.000 0.214 381 L C 2.437 179.407 176.870 0.166 0.000 1.076 381 L CA 2.088 57.154 54.840 0.377 0.000 0.758 381 L CB -0.692 41.600 42.059 0.387 0.000 0.890 381 L HN 0.315 nan 8.230 nan 0.000 0.433 382 E N -0.969 119.377 120.200 0.244 0.000 2.107 382 E HA -0.153 4.199 4.350 0.004 0.000 0.191 382 E C 0.748 177.462 176.600 0.190 0.000 0.982 382 E CA 0.044 56.541 56.400 0.161 0.000 0.809 382 E CB -0.218 29.571 29.700 0.148 0.000 0.756 382 E HN 0.385 nan 8.360 nan 0.000 0.459 383 H N 1.795 120.981 119.070 0.193 0.000 3.204 383 H HA -0.096 4.462 4.556 0.004 0.000 0.278 383 H C -1.561 173.871 175.328 0.173 0.000 0.879 383 H CA 0.088 56.245 56.048 0.180 0.000 1.410 383 H CB 0.738 30.619 29.762 0.198 0.000 1.322 383 H HN 0.112 nan 8.280 nan 0.000 0.544 384 P HA -0.235 nan 4.420 nan 0.000 0.217 384 P C 1.105 178.556 177.300 0.252 0.000 1.162 384 P CA 1.484 64.602 63.100 0.030 0.000 0.901 384 P CB 0.349 31.966 31.700 -0.139 0.000 0.793 385 K N -1.020 119.683 120.400 0.505 0.000 2.476 385 K HA 0.107 4.429 4.320 0.004 0.000 0.196 385 K C 1.587 178.350 176.600 0.273 0.000 1.025 385 K CA -0.452 56.039 56.287 0.341 0.000 1.138 385 K CB -1.689 30.980 32.500 0.280 0.000 0.860 385 K HN 0.130 nan 8.250 nan 0.000 0.515 386 F N 0.751 120.825 119.950 0.207 0.000 2.026 386 F HA -0.310 4.219 4.527 0.004 0.000 0.296 386 F C 2.254 178.094 175.800 0.067 0.000 1.133 386 F CA 1.635 59.686 58.000 0.084 0.000 1.188 386 F CB -0.010 39.061 39.000 0.119 0.000 0.968 386 F HN 0.069 nan 8.300 nan 0.000 0.476 387 R N 1.079 121.988 120.500 0.681 0.000 2.165 387 R HA -0.270 4.072 4.340 0.004 0.000 0.254 387 R C 2.098 178.541 176.300 0.238 0.000 1.153 387 R CA 1.909 58.300 56.100 0.484 0.000 0.971 387 R CB -1.233 29.203 30.300 0.225 0.000 0.878 387 R HN 0.492 nan 8.270 nan 0.000 0.449 388 A N -0.180 122.734 122.820 0.156 0.000 1.858 388 A HA -0.043 4.279 4.320 0.004 0.000 0.216 388 A C 2.408 180.129 177.584 0.228 0.000 1.190 388 A CA 1.990 54.163 52.037 0.228 0.000 0.617 388 A CB -1.305 17.917 19.000 0.370 0.000 0.827 388 A HN 0.520 nan 8.150 nan 0.000 0.443 389 A N -0.983 121.809 122.820 -0.047 0.000 1.870 389 A HA -0.287 4.036 4.320 0.004 0.000 0.219 389 A C 2.204 179.634 177.584 -0.256 0.000 1.224 389 A CA 2.161 54.042 52.037 -0.260 0.000 0.650 389 A CB -1.262 17.430 19.000 -0.514 0.000 0.836 389 A HN 0.931 nan 8.150 nan 0.000 0.454 390 Y N 0.916 120.939 120.300 -0.463 0.000 2.128 390 Y HA -0.263 4.290 4.550 0.004 0.000 0.284 390 Y C 2.010 177.872 175.900 -0.063 0.000 1.154 390 Y CA 2.173 60.107 58.100 -0.276 0.000 1.149 390 Y CB -0.361 38.042 38.460 -0.096 0.000 0.976 390 Y HN 0.389 nan 8.280 nan 0.000 0.505 391 D N 0.688 121.195 120.400 0.177 0.000 2.149 391 D HA -0.276 4.366 4.640 0.004 0.000 0.194 391 D C 2.274 178.622 176.300 0.080 0.000 1.001 391 D CA 1.743 55.797 54.000 0.090 0.000 0.849 391 D CB -0.636 40.116 40.800 -0.079 0.000 0.939 391 D HN 0.555 nan 8.370 nan 0.000 0.449 392 L N 0.051 121.379 121.223 0.174 0.000 1.988 392 L HA -0.148 4.194 4.340 0.004 0.000 0.207 392 L C 2.208 178.948 176.870 -0.217 0.000 1.071 392 L CA 1.132 55.964 54.840 -0.014 0.000 0.744 392 L CB -0.376 41.513 42.059 -0.283 0.000 0.893 392 L HN 0.052 nan 8.230 nan 0.000 0.433 393 L N 1.007 122.038 121.223 -0.320 0.000 2.197 393 L HA -0.195 4.148 4.340 0.004 0.000 0.215 393 L C 2.488 179.173 176.870 -0.309 0.000 1.095 393 L CA 1.967 56.602 54.840 -0.342 0.000 0.764 393 L CB -1.139 40.690 42.059 -0.384 0.000 0.897 393 L HN 0.396 nan 8.230 nan 0.000 0.436 394 A N -0.464 122.132 122.820 -0.375 0.000 1.858 394 A HA -0.164 4.159 4.320 0.004 0.000 0.216 394 A C 2.185 179.691 177.584 -0.130 0.000 1.190 394 A CA 2.025 53.887 52.037 -0.292 0.000 0.617 394 A CB -0.871 17.972 19.000 -0.261 0.000 0.827 394 A HN 0.468 nan 8.150 nan 0.000 0.443 395 L N -1.001 120.167 121.223 -0.091 0.000 1.943 395 L HA -0.207 4.135 4.340 0.004 0.000 0.215 395 L C 2.644 179.500 176.870 -0.023 0.000 1.074 395 L CA 2.155 56.976 54.840 -0.033 0.000 0.759 395 L CB -0.667 41.389 42.059 -0.006 0.000 0.888 395 L HN 0.500 nan 8.230 nan 0.000 0.433 396 R N 0.202 120.657 120.500 -0.074 0.000 2.191 396 R HA -0.315 4.027 4.340 0.004 0.000 0.248 396 R C 2.102 178.431 176.300 0.049 0.000 1.127 396 R CA 2.309 58.391 56.100 -0.030 0.000 0.943 396 R CB -0.608 29.576 30.300 -0.194 0.000 0.891 396 R HN 0.420 nan 8.270 nan 0.000 0.439 397 A N -0.291 122.527 122.820 -0.003 0.000 2.121 397 A HA -0.151 4.171 4.320 0.004 0.000 0.218 397 A C 2.015 179.621 177.584 0.037 0.000 1.154 397 A CA 1.523 53.575 52.037 0.026 0.000 0.679 397 A CB -0.467 18.535 19.000 0.004 0.000 0.795 397 A HN 0.674 nan 8.150 nan 0.000 0.458 398 E N 0.008 120.225 120.200 0.029 0.000 2.140 398 E HA -0.065 4.287 4.350 0.004 0.000 0.191 398 E C 1.859 178.484 176.600 0.042 0.000 0.973 398 E CA 1.165 57.583 56.400 0.029 0.000 0.829 398 E CB 0.044 29.753 29.700 0.015 0.000 0.781 398 E HN 0.445 nan 8.360 nan 0.000 0.466 399 V N 0.533 120.488 119.914 0.068 0.000 2.255 399 V HA -0.159 3.963 4.120 0.004 0.000 0.243 399 V C 1.998 178.130 176.094 0.063 0.000 1.038 399 V CA 1.680 64.024 62.300 0.073 0.000 1.008 399 V CB -0.993 30.913 31.823 0.137 0.000 0.645 399 V HN 0.127 nan 8.190 nan 0.000 0.449 400 E N 0.190 120.455 120.200 0.109 0.000 2.333 400 E HA -0.222 4.131 4.350 0.004 0.000 0.200 400 E C 1.112 177.742 176.600 0.049 0.000 1.010 400 E CA 0.769 57.219 56.400 0.084 0.000 0.841 400 E CB -0.291 29.498 29.700 0.149 0.000 0.757 400 E HN 0.482 nan 8.360 nan 0.000 0.508 401 R N 1.084 121.612 120.500 0.047 0.000 3.405 401 R HA -0.189 4.153 4.340 0.004 0.000 0.258 401 R C -0.524 175.797 176.300 0.035 0.000 1.030 401 R CA 0.595 56.714 56.100 0.033 0.000 0.691 401 R CB -1.936 28.376 30.300 0.020 0.000 1.093 401 R HN 0.269 nan 8.270 nan 0.000 0.448 402 N N -0.824 117.904 118.700 0.047 0.000 2.438 402 N HA 0.369 5.111 4.740 0.004 0.000 0.282 402 N C 1.047 176.583 175.510 0.044 0.000 1.037 402 N CA 0.292 53.370 53.050 0.047 0.000 0.942 402 N CB 1.262 39.785 38.487 0.062 0.000 1.136 402 N HN 0.238 nan 8.380 nan 0.000 0.481 403 A N 3.622 126.466 122.820 0.039 0.000 1.854 403 A HA -0.076 4.246 4.320 0.004 0.000 0.214 403 A C 1.551 179.161 177.584 0.044 0.000 1.192 403 A CA 0.992 53.053 52.037 0.039 0.000 0.611 403 A CB -0.375 18.645 19.000 0.033 0.000 0.832 403 A HN 0.819 nan 8.150 nan 0.000 0.442 404 E N -0.364 119.859 120.200 0.040 0.000 2.520 404 E HA 0.026 4.378 4.350 0.004 0.000 0.201 404 E C 1.138 177.765 176.600 0.044 0.000 1.122 404 E CA 0.199 56.622 56.400 0.038 0.000 0.896 404 E CB -0.078 29.639 29.700 0.028 0.000 0.891 404 E HN 0.627 nan 8.360 nan 0.000 0.533 405 L N -0.870 120.383 121.223 0.051 0.000 2.541 405 L HA -0.062 4.281 4.340 0.004 0.000 0.187 405 L C 2.609 179.516 176.870 0.062 0.000 1.098 405 L CA 0.262 55.133 54.840 0.051 0.000 0.846 405 L CB -0.532 41.556 42.059 0.047 0.000 1.151 405 L HN 0.022 nan 8.230 nan 0.000 0.492 406 Q N 0.729 120.563 119.800 0.056 0.000 2.173 406 Q HA -0.306 4.037 4.340 0.004 0.000 0.208 406 Q C 2.073 178.132 176.000 0.097 0.000 0.989 406 Q CA 2.011 57.852 55.803 0.064 0.000 0.872 406 Q CB -0.435 28.335 28.738 0.053 0.000 0.909 406 Q HN 0.301 nan 8.270 nan 0.000 0.420 407 R N 0.114 120.669 120.500 0.092 0.000 2.091 407 R HA -0.116 4.227 4.340 0.004 0.000 0.238 407 R C 2.382 178.784 176.300 0.171 0.000 1.136 407 R CA 1.545 57.711 56.100 0.110 0.000 0.959 407 R CB -0.327 30.019 30.300 0.076 0.000 0.856 407 R HN 0.397 nan 8.270 nan 0.000 0.437 408 L N 0.453 121.773 121.223 0.161 0.000 2.072 408 L HA -0.086 4.256 4.340 0.004 0.000 0.205 408 L C 1.930 179.051 176.870 0.419 0.000 1.079 408 L CA 1.645 56.630 54.840 0.242 0.000 0.752 408 L CB -0.740 41.409 42.059 0.151 0.000 0.906 408 L HN 0.072 nan 8.230 nan 0.000 0.436 409 V N 0.522 120.606 119.914 0.284 0.000 2.407 409 V HA -0.271 3.851 4.120 0.004 0.000 0.248 409 V C 2.661 179.008 176.094 0.422 0.000 1.055 409 V CA 1.926 64.414 62.300 0.313 0.000 1.049 409 V CB -0.594 31.273 31.823 0.073 0.000 0.662 409 V HN 0.441 nan 8.190 nan 0.000 0.455 410 K N -1.171 119.412 120.400 0.306 0.000 2.147 410 K HA -0.247 4.076 4.320 0.004 0.000 0.205 410 K C 1.893 178.664 176.600 0.284 0.000 1.049 410 K CA 1.791 58.230 56.287 0.252 0.000 0.936 410 K CB -0.274 32.333 32.500 0.179 0.000 0.722 410 K HN 0.624 nan 8.250 nan 0.000 0.446 411 W N -0.595 120.803 121.300 0.163 0.000 2.407 411 W HA -0.094 4.569 4.660 0.004 0.000 0.305 411 W C 1.126 177.707 176.519 0.104 0.000 1.196 411 W CA 0.990 58.386 57.345 0.085 0.000 1.311 411 W CB -0.307 29.161 29.460 0.013 0.000 1.135 411 W HN 0.069 nan 8.180 nan 0.000 0.514 412 W N 0.920 122.594 121.300 0.623 0.000 2.425 412 W HA 0.018 4.680 4.660 0.004 0.000 0.277 412 W C 2.516 179.129 176.519 0.157 0.000 1.231 412 W CA 1.934 59.553 57.345 0.456 0.000 1.248 412 W CB -0.935 28.930 29.460 0.675 0.000 1.117 412 W HN 0.021 nan 8.180 nan 0.000 0.568 413 G N 0.565 109.605 108.800 0.399 0.000 2.511 413 G HA2 -0.283 3.679 3.960 0.004 0.000 0.216 413 G HA3 -0.283 3.679 3.960 0.004 0.000 0.216 413 G C 1.229 176.119 174.900 -0.017 0.000 1.218 413 G CA 1.386 46.599 45.100 0.187 0.000 0.788 413 G HN 0.323 nan 8.290 nan 0.000 0.560 414 E N -0.215 119.934 120.200 -0.085 0.000 2.017 414 E HA -0.120 4.232 4.350 0.004 0.000 0.193 414 E C 2.139 178.548 176.600 -0.318 0.000 0.997 414 E CA 0.977 57.262 56.400 -0.192 0.000 0.804 414 E CB -0.392 29.180 29.700 -0.215 0.000 0.757 414 E HN 0.410 nan 8.360 nan 0.000 0.448 415 F N 2.331 121.852 119.950 -0.716 0.000 2.411 415 F HA -0.205 4.325 4.527 0.004 0.000 0.299 415 F C 2.312 177.773 175.800 -0.566 0.000 1.077 415 F CA 1.398 58.884 58.000 -0.856 0.000 1.439 415 F CB 0.075 38.056 39.000 -1.699 0.000 1.085 415 F HN 0.010 nan 8.300 nan 0.000 0.564 416 Q N 0.376 119.998 119.800 -0.296 0.000 2.396 416 Q HA 0.010 4.353 4.340 0.004 0.000 0.209 416 Q C 1.338 177.163 176.000 -0.292 0.000 0.906 416 Q CA 1.266 56.919 55.803 -0.249 0.000 0.927 416 Q CB -0.076 28.612 28.738 -0.084 0.000 1.069 416 Q HN 0.407 nan 8.270 nan 0.000 0.523 417 V N -2.130 117.623 119.914 -0.268 0.000 3.621 417 V HA 0.324 4.447 4.120 0.004 0.000 0.285 417 V C 0.773 176.729 176.094 -0.230 0.000 1.346 417 V CA -0.453 61.721 62.300 -0.210 0.000 1.104 417 V CB 0.498 32.231 31.823 -0.150 0.000 0.913 417 V HN 0.065 nan 8.190 nan 0.000 0.432 418 S N 0.740 116.238 115.700 -0.336 0.000 2.617 418 S HA 0.739 5.212 4.470 0.004 0.000 0.259 418 S C 0.752 175.206 174.600 -0.244 0.000 1.301 418 S CA 0.274 58.286 58.200 -0.313 0.000 0.984 418 S CB 1.266 64.189 63.200 -0.461 0.000 0.954 418 S HN 0.944 nan 8.310 nan 0.000 0.572 419 A N 1.275 123.993 122.820 -0.169 0.000 2.621 419 A HA 0.572 4.894 4.320 0.004 0.000 0.267 419 A C -2.059 175.481 177.584 -0.073 0.000 1.506 419 A CA -0.985 50.991 52.037 -0.102 0.000 0.873 419 A CB -0.726 18.232 19.000 -0.070 0.000 1.577 419 A HN 0.544 nan 8.150 nan 0.000 0.536 420 P HA 0.126 nan 4.420 nan 0.000 0.252 420 P C -1.785 175.579 177.300 0.107 0.000 1.218 420 P CA 0.464 63.651 63.100 0.146 0.000 0.807 420 P CB -0.018 31.721 31.700 0.064 0.000 1.072 421 P HA -0.010 nan 4.420 nan 0.000 0.230 421 P C 0.736 178.043 177.300 0.013 0.000 1.168 421 P CA 1.285 64.398 63.100 0.023 0.000 0.793 421 P CB 0.162 31.860 31.700 -0.003 0.000 0.851 422 D N -0.387 119.995 120.400 -0.029 0.000 2.259 422 D HA -0.019 4.623 4.640 0.004 0.000 0.216 422 D C 2.183 178.439 176.300 -0.072 0.000 0.961 422 D CA 0.854 54.817 54.000 -0.062 0.000 0.878 422 D CB -0.423 40.307 40.800 -0.116 0.000 1.009 422 D HN 0.187 nan 8.370 nan 0.000 0.490 423 Q N 0.739 120.452 119.800 -0.145 0.000 2.084 423 Q HA -0.126 4.217 4.340 0.004 0.000 0.202 423 Q C 2.054 178.125 176.000 0.117 0.000 0.978 423 Q CA 0.983 56.639 55.803 -0.245 0.000 0.844 423 Q CB 0.052 28.355 28.738 -0.725 0.000 0.898 423 Q HN 0.164 nan 8.270 nan 0.000 0.426 424 K N 0.082 120.627 120.400 0.242 0.000 2.044 424 K HA -0.180 4.142 4.320 0.004 0.000 0.210 424 K C 2.054 178.764 176.600 0.184 0.000 1.049 424 K CA 1.501 57.968 56.287 0.300 0.000 0.927 424 K CB -0.327 32.298 32.500 0.209 0.000 0.713 424 K HN 0.311 nan 8.250 nan 0.000 0.443 425 G N 0.503 109.371 108.800 0.113 0.000 2.421 425 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 425 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 425 G C 1.415 176.368 174.900 0.088 0.000 1.143 425 G CA 0.534 45.684 45.100 0.082 0.000 0.784 425 G HN 0.181 nan 8.290 nan 0.000 0.541 426 M N 0.124 119.782 119.600 0.097 0.000 2.059 426 M HA 0.034 4.517 4.480 0.004 0.000 0.259 426 M C 2.486 178.884 176.300 0.164 0.000 1.072 426 M CA 1.240 56.620 55.300 0.134 0.000 1.117 426 M CB -0.540 32.136 32.600 0.127 0.000 1.320 426 M HN 0.100 nan 8.290 nan 0.000 0.408 427 L N 0.445 121.760 121.223 0.153 0.000 2.450 427 L HA -0.242 4.100 4.340 0.004 0.000 0.225 427 L C 1.453 178.372 176.870 0.081 0.000 1.145 427 L CA 0.598 55.494 54.840 0.093 0.000 0.801 427 L CB -0.954 41.158 42.059 0.088 0.000 0.924 427 L HN 0.412 nan 8.230 nan 0.000 0.447 428 N N -0.396 118.359 118.700 0.092 0.000 2.373 428 N HA -0.051 4.692 4.740 0.004 0.000 0.181 428 N C 1.366 176.909 175.510 0.054 0.000 1.082 428 N CA 0.497 53.590 53.050 0.071 0.000 0.885 428 N CB 0.268 38.799 38.487 0.073 0.000 0.977 428 N HN 0.453 nan 8.380 nan 0.000 0.462 429 E N 0.126 120.363 120.200 0.061 0.000 2.385 429 E HA 0.121 4.474 4.350 0.004 0.000 0.194 429 E C 1.508 178.127 176.600 0.032 0.000 1.013 429 E CA 0.171 56.601 56.400 0.051 0.000 0.866 429 E CB 0.290 30.031 29.700 0.068 0.000 0.832 429 E HN 0.269 nan 8.360 nan 0.000 0.500 430 L N 0.859 122.094 121.223 0.020 0.000 2.127 430 L HA -0.018 4.324 4.340 0.004 0.000 0.203 430 L C 0.923 177.786 176.870 -0.011 0.000 1.080 430 L CA 0.421 55.251 54.840 -0.016 0.000 0.768 430 L CB -0.136 41.886 42.059 -0.061 0.000 0.924 430 L HN 0.028 nan 8.230 nan 0.000 0.444 431 D N 0.000 120.401 120.400 0.002 0.000 6.856 431 D HA 0.000 4.642 4.640 0.004 0.000 0.175 431 D CA 0.000 54.004 54.000 0.006 0.000 0.868 431 D CB 0.000 40.810 40.800 0.017 0.000 0.688 431 D HN 0.000 nan 8.370 nan 0.000 0.683