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 1wuo_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSAS TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGXFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNESK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.534 174.600 -0.110 0.000 1.055 3 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 3 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 4 L N 2.894 124.050 121.223 -0.111 0.000 2.371 4 L HA 0.596 4.936 4.340 0.000 0.000 0.272 4 L C -1.974 174.760 176.870 -0.227 0.000 1.124 4 L CA -1.359 53.390 54.840 -0.151 0.000 0.816 4 L CB -0.586 41.423 42.059 -0.082 0.000 1.129 4 L HN 0.499 nan 8.230 nan 0.000 0.448 5 P HA 0.034 nan 4.420 nan 0.000 0.266 5 P C -0.958 176.105 177.300 -0.394 0.000 1.193 5 P CA -0.181 62.526 63.100 -0.655 0.000 0.770 5 P CB 0.345 31.104 31.700 -1.569 0.000 0.836 6 D N 0.835 121.108 120.400 -0.212 0.000 2.362 6 D HA 0.103 4.744 4.640 0.000 0.000 0.242 6 D C 0.214 176.595 176.300 0.134 0.000 1.132 6 D CA -0.256 53.730 54.000 -0.023 0.000 0.907 6 D CB 0.202 40.993 40.800 -0.015 0.000 1.195 6 D HN 0.173 nan 8.370 nan 0.000 0.429 7 L N 1.532 122.851 121.223 0.160 0.000 2.514 7 L HA 0.057 4.398 4.340 0.000 0.000 0.280 7 L C -0.148 176.801 176.870 0.132 0.000 1.223 7 L CA 0.675 55.629 54.840 0.191 0.000 0.864 7 L CB 0.062 42.173 42.059 0.087 0.000 1.118 7 L HN 0.239 nan 8.230 nan 0.000 0.494 8 K N 6.567 127.059 120.400 0.154 0.000 2.371 8 K HA 0.611 4.931 4.320 0.000 0.000 0.251 8 K C -1.291 175.302 176.600 -0.012 0.000 0.934 8 K CA -0.608 55.722 56.287 0.072 0.000 0.798 8 K CB 2.134 34.729 32.500 0.157 0.000 1.204 8 K HN 0.506 nan 8.250 nan 0.000 0.427 9 I N 2.609 123.085 120.570 -0.157 0.000 2.476 9 I HA 0.199 4.369 4.170 0.000 0.000 0.281 9 I C -0.799 175.231 176.117 -0.145 0.000 1.040 9 I CA -0.499 60.654 61.300 -0.244 0.000 1.094 9 I CB 1.622 39.157 38.000 -0.776 0.000 1.219 9 I HN 0.513 nan 8.210 nan 0.000 0.450 10 E N 5.775 125.984 120.200 0.014 0.000 2.234 10 E HA 0.332 4.682 4.350 0.000 0.000 0.266 10 E C -0.920 175.701 176.600 0.035 0.000 0.877 10 E CA -1.107 55.318 56.400 0.042 0.000 0.758 10 E CB 2.896 32.604 29.700 0.014 0.000 1.170 10 E HN 0.353 nan 8.360 nan 0.000 0.415 11 K N 2.524 122.892 120.400 -0.053 0.000 2.447 11 K HA -0.017 4.303 4.320 0.000 0.000 0.281 11 K C 0.424 176.870 176.600 -0.257 0.000 1.031 11 K CA -0.011 56.002 56.287 -0.458 0.000 1.019 11 K CB 0.514 32.722 32.500 -0.486 0.000 0.918 11 K HN 0.435 nan 8.250 nan 0.000 0.476 12 L N 3.298 124.361 121.223 -0.267 0.000 2.388 12 L HA 0.309 4.649 4.340 0.000 0.000 0.209 12 L C -0.195 176.589 176.870 -0.144 0.000 1.061 12 L CA 1.214 55.959 54.840 -0.157 0.000 0.834 12 L CB 0.283 42.268 42.059 -0.124 0.000 1.029 12 L HN 0.827 nan 8.230 nan 0.000 0.473 13 D N -1.552 118.738 120.400 -0.182 0.000 2.738 13 D HA 0.105 4.745 4.640 0.000 0.000 0.308 13 D C -1.390 174.824 176.300 -0.142 0.000 1.311 13 D CA -0.551 53.371 54.000 -0.131 0.000 0.799 13 D CB 0.886 41.625 40.800 -0.103 0.000 1.332 13 D HN 0.089 nan 8.370 nan 0.000 0.441 14 E N 0.087 120.234 120.200 -0.089 0.000 2.558 14 E HA 0.315 4.665 4.350 0.000 0.000 0.255 14 E C 0.754 177.325 176.600 -0.048 0.000 0.968 14 E CA 1.144 57.511 56.400 -0.055 0.000 0.939 14 E CB -0.116 29.566 29.700 -0.030 0.000 0.921 14 E HN 0.665 nan 8.360 nan 0.000 0.477 15 G N 2.895 111.693 108.800 -0.004 0.000 2.187 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 15 G C -0.124 174.804 174.900 0.047 0.000 1.000 15 G CA 0.449 45.585 45.100 0.060 0.000 0.718 15 G HN 0.478 nan 8.290 nan 0.000 0.519 16 V N -0.410 119.471 119.914 -0.055 0.000 2.668 16 V HA 0.680 4.801 4.120 0.000 0.000 0.304 16 V C -0.749 175.245 176.094 -0.166 0.000 1.071 16 V CA -1.251 61.025 62.300 -0.040 0.000 0.894 16 V CB 1.678 33.450 31.823 -0.085 0.000 1.008 16 V HN 0.234 nan 8.190 nan 0.000 0.425 17 Y N 2.293 122.580 120.300 -0.021 0.000 2.524 17 Y HA 0.739 5.289 4.550 0.000 0.000 0.344 17 Y C -0.065 175.805 175.900 -0.050 0.000 1.012 17 Y CA -1.142 56.961 58.100 0.005 0.000 1.068 17 Y CB 2.281 40.815 38.460 0.123 0.000 1.249 17 Y HN 0.356 nan 8.280 nan 0.000 0.468 18 V N 2.541 122.502 119.914 0.079 0.000 2.384 18 V HA 0.281 4.401 4.120 0.000 0.000 0.287 18 V C -0.796 175.308 176.094 0.017 0.000 1.020 18 V CA -0.861 61.414 62.300 -0.041 0.000 0.850 18 V CB 0.633 32.395 31.823 -0.102 0.000 0.987 18 V HN 0.859 nan 8.190 nan 0.000 0.436 19 H N 1.411 120.490 119.070 0.014 0.000 2.458 19 H HA 0.805 5.361 4.556 0.000 0.000 0.330 19 H C -0.555 174.791 175.328 0.030 0.000 1.111 19 H CA -0.681 55.368 56.048 0.001 0.000 1.245 19 H CB 1.438 31.185 29.762 -0.026 0.000 1.456 19 H HN 0.446 nan 8.280 nan 0.000 0.488 20 T N 3.282 117.917 114.554 0.136 0.000 2.881 20 T HA 0.458 4.808 4.350 0.000 0.000 0.291 20 T C -0.578 174.091 174.700 -0.051 0.000 0.990 20 T CA -0.825 61.274 62.100 -0.002 0.000 0.976 20 T CB 0.876 69.766 68.868 0.037 0.000 0.970 20 T HN 0.890 nan 8.240 nan 0.000 0.438 21 S N 2.086 117.715 115.700 -0.118 0.000 2.715 21 S HA 0.934 5.404 4.470 0.000 0.000 0.307 21 S C -1.258 173.260 174.600 -0.136 0.000 1.119 21 S CA -0.844 57.416 58.200 0.100 0.000 0.937 21 S CB 1.176 64.532 63.200 0.261 0.000 1.150 21 S HN 0.403 nan 8.310 nan 0.000 0.521 22 F N 0.218 120.288 119.950 0.200 0.000 2.578 22 F HA 0.622 5.149 4.527 0.000 0.000 0.311 22 F C -0.094 175.561 175.800 -0.242 0.000 1.094 22 F CA -0.669 57.352 58.000 0.034 0.000 0.923 22 F CB 2.127 41.100 39.000 -0.044 0.000 1.230 22 F HN 0.932 nan 8.300 nan 0.000 0.450 23 E N 0.199 120.205 120.200 -0.323 0.000 2.336 23 E HA 0.607 4.957 4.350 0.000 0.000 0.267 23 E C -1.576 174.848 176.600 -0.294 0.000 0.906 23 E CA -1.038 55.006 56.400 -0.593 0.000 0.781 23 E CB 2.449 31.352 29.700 -1.327 0.000 1.261 23 E HN 0.466 nan 8.360 nan 0.000 0.436 24 E N 1.278 121.334 120.200 -0.239 0.000 2.301 24 E HA 0.396 4.746 4.350 0.000 0.000 0.275 24 E C -0.915 175.601 176.600 -0.141 0.000 1.030 24 E CA -0.590 55.712 56.400 -0.162 0.000 0.852 24 E CB 1.578 31.203 29.700 -0.125 0.000 1.060 24 E HN 0.535 nan 8.360 nan 0.000 0.401 25 V N 1.097 120.950 119.914 -0.102 0.000 3.130 25 V HA 0.538 4.658 4.120 0.000 0.000 0.310 25 V C -0.522 175.556 176.094 -0.028 0.000 1.158 25 V CA -1.016 61.249 62.300 -0.058 0.000 1.029 25 V CB 2.241 34.043 31.823 -0.035 0.000 1.057 25 V HN 0.657 nan 8.190 nan 0.000 0.436 26 N N 1.552 120.249 118.700 -0.005 0.000 2.378 26 N HA 0.539 5.279 4.740 0.000 0.000 0.243 26 N C 0.600 176.133 175.510 0.038 0.000 1.137 26 N CA 0.583 53.638 53.050 0.009 0.000 0.862 26 N CB 1.065 39.555 38.487 0.005 0.000 1.116 26 N HN 0.978 nan 8.380 nan 0.000 0.499 27 G N -0.773 108.066 108.800 0.066 0.000 2.477 27 G HA2 -0.041 3.919 3.960 0.000 0.000 0.197 27 G HA3 -0.041 3.919 3.960 0.000 0.000 0.197 27 G C -0.171 174.861 174.900 0.220 0.000 1.860 27 G CA -0.594 44.575 45.100 0.114 0.000 0.714 27 G HN 0.442 nan 8.290 nan 0.000 0.782 28 W N 2.989 124.278 121.300 -0.019 0.000 3.446 28 W HA 0.306 4.966 4.660 0.000 0.000 0.298 28 W C 1.418 177.931 176.519 -0.008 0.000 1.299 28 W CA 0.121 57.459 57.345 -0.012 0.000 1.686 28 W CB -0.250 29.201 29.460 -0.015 0.000 1.046 28 W HN 0.728 nan 8.180 nan 0.000 0.746 29 G N 1.362 110.189 108.800 0.045 0.000 2.793 29 G HA2 -0.411 3.549 3.960 0.000 0.000 0.334 29 G HA3 -0.411 3.549 3.960 0.000 0.000 0.334 29 G C -0.106 174.652 174.900 -0.236 0.000 1.186 29 G CA 0.910 45.931 45.100 -0.131 0.000 0.960 29 G HN 0.156 nan 8.290 nan 0.000 0.562 30 V N 1.256 120.919 119.914 -0.419 0.000 2.465 30 V HA 0.567 4.687 4.120 0.000 0.000 0.279 30 V C 0.392 176.232 176.094 -0.423 0.000 1.045 30 V CA -0.356 61.746 62.300 -0.330 0.000 0.938 30 V CB 1.484 33.140 31.823 -0.278 0.000 0.986 30 V HN 0.763 nan 8.190 nan 0.000 0.467 31 V N 7.143 126.951 119.914 -0.176 0.000 2.444 31 V HA 0.413 4.533 4.120 0.000 0.000 0.294 31 V C -2.211 173.899 176.094 0.028 0.000 1.022 31 V CA -1.743 60.512 62.300 -0.074 0.000 0.850 31 V CB 1.982 33.773 31.823 -0.054 0.000 0.992 31 V HN 0.740 nan 8.190 nan 0.000 0.426 32 P HA 0.293 nan 4.420 nan 0.000 0.274 32 P C -1.099 176.101 177.300 -0.167 0.000 1.231 32 P CA -0.524 62.344 63.100 -0.387 0.000 0.790 32 P CB 1.367 32.833 31.700 -0.390 0.000 0.951 33 K N 2.285 122.505 120.400 -0.301 0.000 2.579 33 K HA 0.326 4.646 4.320 0.000 0.000 0.250 33 K C -1.153 175.265 176.600 -0.303 0.000 0.952 33 K CA -0.582 55.610 56.287 -0.158 0.000 0.857 33 K CB 0.046 32.605 32.500 0.099 0.000 1.123 33 K HN 0.470 nan 8.250 nan 0.000 0.433 34 H N 1.287 120.289 119.070 -0.114 0.000 2.502 34 H HA 0.623 5.179 4.556 0.000 0.000 0.327 34 H C 0.470 175.703 175.328 -0.157 0.000 1.099 34 H CA -0.283 55.678 56.048 -0.145 0.000 1.323 34 H CB 1.802 31.534 29.762 -0.051 0.000 1.450 34 H HN 0.794 nan 8.280 nan 0.000 0.502 35 G N 1.634 110.122 108.800 -0.521 0.000 2.949 35 G HA2 0.612 4.573 3.960 0.000 0.000 0.285 35 G HA3 0.612 4.573 3.960 0.000 0.000 0.285 35 G C -1.397 172.902 174.900 -1.002 0.000 1.395 35 G CA -0.828 43.709 45.100 -0.938 0.000 0.901 35 G HN 0.454 nan 8.290 nan 0.000 0.519 36 L N -1.290 119.513 121.223 -0.701 0.000 2.257 36 L HA 0.816 5.157 4.340 0.000 0.000 0.257 36 L C -0.855 175.997 176.870 -0.031 0.000 1.033 36 L CA -1.231 53.432 54.840 -0.295 0.000 0.835 36 L CB 2.395 44.286 42.059 -0.280 0.000 1.398 36 L HN 0.280 nan 8.230 nan 0.000 0.429 37 V N 1.114 121.011 119.914 -0.028 0.000 2.612 37 V HA 0.446 4.566 4.120 0.000 0.000 0.301 37 V C -0.762 175.272 176.094 -0.101 0.000 1.059 37 V CA -0.577 61.621 62.300 -0.170 0.000 0.886 37 V CB 2.148 33.675 31.823 -0.494 0.000 1.007 37 V HN 0.385 nan 8.190 nan 0.000 0.426 38 V N 5.842 125.694 119.914 -0.103 0.000 2.448 38 V HA 0.505 4.625 4.120 0.000 0.000 0.295 38 V C -0.225 175.875 176.094 0.009 0.000 1.025 38 V CA -0.552 61.728 62.300 -0.032 0.000 0.859 38 V CB 1.849 33.641 31.823 -0.052 0.000 0.988 38 V HN 0.669 nan 8.190 nan 0.000 0.431 39 L N 4.819 126.059 121.223 0.029 0.000 2.276 39 L HA 0.437 4.777 4.340 0.000 0.000 0.286 39 L C 0.870 177.805 176.870 0.109 0.000 1.061 39 L CA -0.268 54.619 54.840 0.078 0.000 0.807 39 L CB 1.454 43.578 42.059 0.108 0.000 1.177 39 L HN 0.447 nan 8.230 nan 0.000 0.429 40 V N 2.548 122.558 119.914 0.160 0.000 2.403 40 V HA 0.015 4.136 4.120 0.000 0.000 0.239 40 V C 1.165 177.323 176.094 0.106 0.000 1.041 40 V CA 1.173 63.534 62.300 0.103 0.000 1.051 40 V CB -0.068 31.826 31.823 0.118 0.000 0.704 40 V HN 0.827 nan 8.190 nan 0.000 0.472 41 N N -1.012 117.773 118.700 0.142 0.000 3.013 41 N HA 0.273 5.013 4.740 0.000 0.000 0.250 41 N C 1.057 176.667 175.510 0.167 0.000 0.997 41 N CA 1.086 54.210 53.050 0.124 0.000 1.052 41 N CB 1.215 39.757 38.487 0.091 0.000 1.663 41 N HN 0.335 nan 8.380 nan 0.000 0.641 42 A N 0.310 123.237 122.820 0.179 0.000 2.701 42 A HA 0.322 4.642 4.320 0.000 0.000 0.241 42 A C -0.189 177.553 177.584 0.264 0.000 1.231 42 A CA -0.112 52.047 52.037 0.204 0.000 1.003 42 A CB 0.574 19.624 19.000 0.084 0.000 1.281 42 A HN 0.112 nan 8.150 nan 0.000 0.600 43 E N 0.011 120.342 120.200 0.219 0.000 2.202 43 E HA 0.695 5.045 4.350 0.000 0.000 0.272 43 E C -0.409 176.254 176.600 0.105 0.000 0.951 43 E CA -0.532 55.953 56.400 0.141 0.000 0.813 43 E CB 1.965 31.717 29.700 0.086 0.000 1.151 43 E HN 0.378 nan 8.360 nan 0.000 0.398 44 A N 2.284 125.064 122.820 -0.066 0.000 2.365 44 A HA 0.616 4.936 4.320 0.000 0.000 0.318 44 A C -1.689 175.702 177.584 -0.321 0.000 1.091 44 A CA -0.523 51.415 52.037 -0.166 0.000 0.763 44 A CB 0.581 19.350 19.000 -0.385 0.000 1.248 44 A HN 0.542 nan 8.150 nan 0.000 0.442 45 Y N 1.377 121.581 120.300 -0.160 0.000 2.341 45 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 45 Y C 0.024 175.832 175.900 -0.152 0.000 0.965 45 Y CA -0.561 57.472 58.100 -0.113 0.000 1.108 45 Y CB 1.624 40.029 38.460 -0.093 0.000 1.180 45 Y HN 0.539 nan 8.280 nan 0.000 0.458 46 L N 4.861 126.076 121.223 -0.013 0.000 2.350 46 L HA 0.403 4.743 4.340 0.000 0.000 0.275 46 L C -0.552 176.322 176.870 0.005 0.000 1.099 46 L CA -0.555 54.259 54.840 -0.043 0.000 0.808 46 L CB 0.634 42.653 42.059 -0.067 0.000 1.149 46 L HN 0.458 nan 8.230 nan 0.000 0.442 47 I N 2.491 123.036 120.570 -0.042 0.000 2.405 47 I HA 0.359 4.529 4.170 0.000 0.000 0.280 47 I C -0.665 175.349 176.117 -0.172 0.000 1.027 47 I CA -0.215 60.997 61.300 -0.147 0.000 1.161 47 I CB 0.514 38.307 38.000 -0.346 0.000 1.300 47 I HN 0.597 nan 8.210 nan 0.000 0.463 48 D N 2.507 122.889 120.400 -0.030 0.000 10.788 48 D HA -0.128 4.512 4.640 0.000 0.000 0.346 48 D C 0.087 176.429 176.300 0.071 0.000 3.133 48 D CA 0.905 54.928 54.000 0.040 0.000 2.671 48 D CB 0.274 41.085 40.800 0.019 0.000 1.209 48 D HN 0.751 nan 8.370 nan 0.000 0.941 49 T N -1.857 112.707 114.554 0.016 0.000 2.950 49 T HA 0.821 5.171 4.350 0.000 0.000 0.288 49 T C -2.715 171.934 174.700 -0.086 0.000 1.035 49 T CA -1.761 60.300 62.100 -0.064 0.000 1.028 49 T CB 2.316 71.162 68.868 -0.036 0.000 1.109 49 T HN 0.031 nan 8.240 nan 0.000 0.514 50 P HA 0.271 nan 4.420 nan 0.000 0.274 50 P C 0.311 177.548 177.300 -0.104 0.000 1.260 50 P CA -0.542 62.506 63.100 -0.085 0.000 0.793 50 P CB 0.255 31.937 31.700 -0.031 0.000 1.048 51 F N -1.432 118.538 119.950 0.033 0.000 2.234 51 F HA -0.057 4.470 4.527 0.000 0.000 0.299 51 F C 1.638 177.449 175.800 0.020 0.000 1.087 51 F CA 1.269 59.288 58.000 0.031 0.000 1.340 51 F CB -0.641 38.381 39.000 0.036 0.000 1.031 51 F HN 0.222 nan 8.300 nan 0.000 0.500 52 T N -3.287 111.383 114.554 0.194 0.000 2.932 52 T HA 0.693 5.043 4.350 0.000 0.000 0.289 52 T C 1.021 175.731 174.700 0.016 0.000 1.039 52 T CA -0.434 61.726 62.100 0.101 0.000 1.024 52 T CB 1.896 70.811 68.868 0.079 0.000 1.090 52 T HN 0.013 nan 8.240 nan 0.000 0.496 53 A N 1.409 124.241 122.820 0.020 0.000 1.940 53 A HA -0.070 4.250 4.320 0.000 0.000 0.219 53 A C 2.278 179.709 177.584 -0.255 0.000 1.176 53 A CA 1.583 53.592 52.037 -0.046 0.000 0.631 53 A CB -0.840 18.224 19.000 0.107 0.000 0.814 53 A HN 0.920 nan 8.150 nan 0.000 0.446 54 K N -0.648 119.674 120.400 -0.129 0.000 2.026 54 K HA -0.143 4.177 4.320 0.000 0.000 0.208 54 K C 1.584 178.072 176.600 -0.186 0.000 1.048 54 K CA 1.504 57.700 56.287 -0.153 0.000 0.929 54 K CB -0.257 32.211 32.500 -0.055 0.000 0.713 54 K HN 0.373 nan 8.250 nan 0.000 0.439 55 D N 0.064 120.397 120.400 -0.111 0.000 2.144 55 D HA -0.096 4.544 4.640 0.000 0.000 0.200 55 D C 1.840 178.022 176.300 -0.197 0.000 0.978 55 D CA 1.196 55.139 54.000 -0.095 0.000 0.833 55 D CB -0.371 40.432 40.800 0.005 0.000 0.961 55 D HN 0.120 nan 8.370 nan 0.000 0.470 56 T N 0.764 115.164 114.554 -0.257 0.000 2.720 56 T HA -0.219 4.132 4.350 0.000 0.000 0.268 56 T C 1.804 176.151 174.700 -0.589 0.000 1.037 56 T CA 1.753 63.652 62.100 -0.335 0.000 1.144 56 T CB -0.199 68.518 68.868 -0.251 0.000 0.864 56 T HN 0.285 nan 8.240 nan 0.000 0.444 57 E N 1.640 121.282 120.200 -0.931 0.000 2.077 57 E HA -0.141 4.209 4.350 0.000 0.000 0.193 57 E C 2.007 178.364 176.600 -0.404 0.000 0.989 57 E CA 1.524 57.269 56.400 -1.092 0.000 0.800 57 E CB -0.236 28.895 29.700 -0.947 0.000 0.746 57 E HN 0.386 nan 8.360 nan 0.000 0.452 58 K N -0.238 120.014 120.400 -0.247 0.000 2.057 58 K HA -0.114 4.206 4.320 0.000 0.000 0.207 58 K C 2.161 178.763 176.600 0.003 0.000 1.049 58 K CA 1.278 57.520 56.287 -0.075 0.000 0.931 58 K CB -0.321 32.152 32.500 -0.045 0.000 0.714 58 K HN 0.162 nan 8.250 nan 0.000 0.440 59 L N 0.929 122.120 121.223 -0.053 0.000 1.994 59 L HA -0.162 4.178 4.340 0.000 0.000 0.208 59 L C 2.044 179.026 176.870 0.187 0.000 1.071 59 L CA 1.541 56.401 54.840 0.034 0.000 0.745 59 L CB -0.450 41.534 42.059 -0.126 0.000 0.892 59 L HN -0.096 nan 8.230 nan 0.000 0.431 60 V N -0.074 119.872 119.914 0.055 0.000 2.332 60 V HA -0.315 3.805 4.120 0.000 0.000 0.248 60 V C 2.687 178.909 176.094 0.213 0.000 1.055 60 V CA 2.221 64.615 62.300 0.157 0.000 1.038 60 V CB -1.295 30.618 31.823 0.150 0.000 0.651 60 V HN 0.785 nan 8.190 nan 0.000 0.450 61 T N -3.547 111.088 114.554 0.135 0.000 2.951 61 T HA -0.261 4.089 4.350 0.000 0.000 0.268 61 T C 1.554 176.323 174.700 0.115 0.000 1.073 61 T CA 1.256 63.431 62.100 0.125 0.000 1.134 61 T CB -0.558 68.357 68.868 0.078 0.000 0.884 61 T HN 0.599 nan 8.240 nan 0.000 0.479 62 W N 1.113 122.385 121.300 -0.048 0.000 2.335 62 W HA 0.018 4.678 4.660 0.000 0.000 0.311 62 W C 1.549 177.905 176.519 -0.271 0.000 1.213 62 W CA 0.999 58.230 57.345 -0.190 0.000 1.274 62 W CB -0.416 28.867 29.460 -0.295 0.000 1.148 62 W HN 0.213 nan 8.180 nan 0.000 0.498 63 F N -0.706 119.409 119.950 0.275 0.000 2.163 63 F HA -0.159 4.368 4.527 0.000 0.000 0.297 63 F C 2.259 178.159 175.800 0.167 0.000 1.094 63 F CA 1.458 59.586 58.000 0.214 0.000 1.290 63 F CB -1.255 37.825 39.000 0.134 0.000 1.017 63 F HN -0.348 nan 8.300 nan 0.000 0.483 64 V N 0.238 120.306 119.914 0.257 0.000 2.332 64 V HA -0.298 3.822 4.120 0.000 0.000 0.248 64 V C 1.903 178.019 176.094 0.035 0.000 1.055 64 V CA 2.031 64.421 62.300 0.151 0.000 1.038 64 V CB -0.691 31.211 31.823 0.132 0.000 0.651 64 V HN 0.353 nan 8.190 nan 0.000 0.450 65 E N -0.232 119.944 120.200 -0.040 0.000 2.472 65 E HA -0.108 4.242 4.350 0.000 0.000 0.200 65 E C 1.472 177.951 176.600 -0.202 0.000 1.046 65 E CA 0.379 56.705 56.400 -0.124 0.000 0.871 65 E CB -0.074 29.525 29.700 -0.168 0.000 0.806 65 E HN 0.551 nan 8.360 nan 0.000 0.533 66 R N -0.584 119.793 120.500 -0.205 0.000 2.652 66 R HA 0.162 4.502 4.340 0.000 0.000 0.372 66 R C 0.696 176.764 176.300 -0.386 0.000 1.104 66 R CA 0.310 56.243 56.100 -0.280 0.000 1.072 66 R CB 1.023 31.120 30.300 -0.338 0.000 1.367 66 R HN 0.197 nan 8.270 nan 0.000 0.577 67 G N 0.348 108.990 108.800 -0.263 0.000 2.234 67 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 67 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 67 G C -0.120 174.637 174.900 -0.238 0.000 0.987 67 G CA 0.055 44.981 45.100 -0.290 0.000 0.625 67 G HN 0.321 nan 8.290 nan 0.000 0.532 68 Y N 0.844 121.177 120.300 0.056 0.000 2.309 68 Y HA 0.562 5.112 4.550 0.000 0.000 0.327 68 Y C 0.821 176.762 175.900 0.069 0.000 1.172 68 Y CA -0.237 57.920 58.100 0.094 0.000 1.280 68 Y CB 0.991 39.574 38.460 0.204 0.000 1.234 68 Y HN 0.134 nan 8.280 nan 0.000 0.512 69 K N 3.928 124.438 120.400 0.183 0.000 2.265 69 K HA 0.350 4.670 4.320 0.000 0.000 0.267 69 K C -1.063 175.555 176.600 0.029 0.000 0.994 69 K CA -0.730 55.610 56.287 0.089 0.000 0.860 69 K CB 0.564 33.091 32.500 0.045 0.000 1.099 69 K HN 0.564 nan 8.250 nan 0.000 0.448 70 I N 4.928 125.511 120.570 0.022 0.000 2.578 70 I HA -0.032 4.138 4.170 0.000 0.000 0.286 70 I C 1.089 177.120 176.117 -0.144 0.000 1.126 70 I CA 0.320 61.583 61.300 -0.062 0.000 1.380 70 I CB 0.642 38.652 38.000 0.017 0.000 1.408 70 I HN 0.724 nan 8.210 nan 0.000 0.532 71 K N 4.498 124.680 120.400 -0.363 0.000 2.314 71 K HA 0.285 4.605 4.320 0.000 0.000 0.198 71 K C 0.578 176.998 176.600 -0.299 0.000 1.045 71 K CA 0.512 56.540 56.287 -0.433 0.000 0.988 71 K CB 0.437 32.443 32.500 -0.823 0.000 0.783 71 K HN 0.904 nan 8.250 nan 0.000 0.484 72 G N -1.425 107.214 108.800 -0.267 0.000 2.320 72 G HA2 0.312 4.272 3.960 0.000 0.000 0.297 72 G HA3 0.312 4.272 3.960 0.000 0.000 0.297 72 G C -1.605 173.360 174.900 0.109 0.000 1.344 72 G CA -0.328 44.808 45.100 0.061 0.000 0.851 72 G HN 0.216 nan 8.290 nan 0.000 0.567 73 S N -1.454 114.399 115.700 0.255 0.000 2.569 73 S HA 0.790 5.260 4.470 0.000 0.000 0.280 73 S C -1.357 173.424 174.600 0.302 0.000 1.111 73 S CA -0.751 57.572 58.200 0.205 0.000 0.887 73 S CB 2.172 65.456 63.200 0.140 0.000 1.095 73 S HN 1.837 nan 8.310 nan 0.000 0.476 74 I N 1.558 122.262 120.570 0.223 0.000 2.466 74 I HA 0.628 4.798 4.170 0.000 0.000 0.289 74 I C -0.906 175.341 176.117 0.216 0.000 1.026 74 I CA -0.255 61.211 61.300 0.277 0.000 1.078 74 I CB 2.037 40.173 38.000 0.227 0.000 1.249 74 I HN 0.760 nan 8.210 nan 0.000 0.429 75 S N 4.495 120.334 115.700 0.230 0.000 2.462 75 S HA 0.246 4.716 4.470 0.000 0.000 0.294 75 S C 1.095 175.848 174.600 0.254 0.000 1.144 75 S CA -0.083 58.231 58.200 0.190 0.000 1.088 75 S CB 1.313 64.585 63.200 0.120 0.000 1.009 75 S HN 0.763 nan 8.310 nan 0.000 0.484 76 S N 1.511 117.406 115.700 0.324 0.000 2.481 76 S HA -0.047 4.423 4.470 0.000 0.000 0.231 76 S C 0.573 175.415 174.600 0.404 0.000 0.996 76 S CA 0.513 58.941 58.200 0.380 0.000 0.942 76 S CB -0.488 62.987 63.200 0.458 0.000 0.768 76 S HN 0.946 nan 8.310 nan 0.000 0.520 77 H N -1.561 117.598 119.070 0.148 0.000 2.987 77 H HA 0.194 4.751 4.556 0.000 0.000 0.316 77 H C 0.153 175.548 175.328 0.112 0.000 1.380 77 H CA -0.577 55.546 56.048 0.125 0.000 1.160 77 H CB -0.339 29.479 29.762 0.093 0.000 1.865 77 H HN 0.088 nan 8.280 nan 0.000 0.521 78 F N 0.537 120.384 119.950 -0.171 0.000 2.451 78 F HA 0.172 4.699 4.527 0.000 0.000 0.299 78 F C 0.582 176.270 175.800 -0.187 0.000 1.101 78 F CA 0.235 58.123 58.000 -0.187 0.000 1.436 78 F CB -1.221 37.721 39.000 -0.097 0.000 1.074 78 F HN 0.501 nan 8.300 nan 0.000 0.553 79 H N 0.441 118.838 119.070 -1.122 0.000 2.948 79 H HA 0.012 4.568 4.556 0.000 0.000 0.351 79 H C 1.554 176.632 175.328 -0.416 0.000 1.079 79 H CA 0.043 55.616 56.048 -0.793 0.000 1.407 79 H CB 0.834 30.279 29.762 -0.527 0.000 1.373 79 H HN 0.138 nan 8.280 nan 0.000 0.605 80 S N 2.510 118.179 115.700 -0.053 0.000 2.389 80 S HA -0.319 4.151 4.470 0.000 0.000 0.231 80 S C 2.338 176.863 174.600 -0.125 0.000 1.052 80 S CA 1.364 59.579 58.200 0.024 0.000 1.053 80 S CB -0.344 62.972 63.200 0.192 0.000 0.886 80 S HN 0.798 nan 8.310 nan 0.000 0.456 81 A N 0.106 122.816 122.820 -0.183 0.000 2.084 81 A HA -0.095 4.225 4.320 0.000 0.000 0.221 81 A C 2.164 179.501 177.584 -0.412 0.000 1.161 81 A CA 1.984 53.610 52.037 -0.686 0.000 0.653 81 A CB -0.336 18.610 19.000 -0.089 0.000 0.802 81 A HN 0.458 nan 8.150 nan 0.000 0.457 82 S N -2.656 112.910 115.700 -0.224 0.000 2.593 82 S HA 0.045 4.516 4.470 0.000 0.000 0.235 82 S C 1.473 176.034 174.600 -0.065 0.000 1.059 82 S CA 0.685 58.834 58.200 -0.084 0.000 0.953 82 S CB 0.473 63.663 63.200 -0.018 0.000 0.897 82 S HN 0.838 nan 8.310 nan 0.000 0.507 83 T N -1.224 113.275 114.554 -0.092 0.000 3.091 83 T HA 0.284 4.634 4.350 0.000 0.000 0.277 83 T C 1.738 176.441 174.700 0.006 0.000 0.996 83 T CA 0.508 62.596 62.100 -0.020 0.000 0.897 83 T CB 0.403 69.271 68.868 -0.001 0.000 1.109 83 T HN 0.181 nan 8.240 nan 0.000 0.534 84 G N 1.803 110.595 108.800 -0.015 0.000 2.475 84 G HA2 0.005 3.965 3.960 0.000 0.000 0.220 84 G HA3 0.005 3.965 3.960 0.000 0.000 0.220 84 G C 1.418 176.354 174.900 0.061 0.000 1.125 84 G CA 0.616 45.738 45.100 0.037 0.000 0.755 84 G HN 0.651 nan 8.290 nan 0.000 0.565 85 G N 0.026 108.854 108.800 0.047 0.000 3.042 85 G HA2 0.174 4.134 3.960 0.000 0.000 0.212 85 G HA3 0.174 4.134 3.960 0.000 0.000 0.212 85 G C 1.548 176.537 174.900 0.149 0.000 1.166 85 G CA -0.016 45.139 45.100 0.092 0.000 0.767 85 G HN 0.428 nan 8.290 nan 0.000 0.546 86 I N 0.606 121.237 120.570 0.103 0.000 2.163 86 I HA -0.202 3.968 4.170 0.000 0.000 0.243 86 I C 2.664 178.841 176.117 0.100 0.000 1.085 86 I CA 1.265 62.622 61.300 0.094 0.000 1.347 86 I CB -0.131 37.905 38.000 0.061 0.000 1.044 86 I HN 0.260 nan 8.210 nan 0.000 0.408 87 E N -0.121 120.142 120.200 0.104 0.000 2.038 87 E HA -0.305 4.045 4.350 0.000 0.000 0.195 87 E C 1.939 178.611 176.600 0.119 0.000 1.000 87 E CA 1.959 58.413 56.400 0.090 0.000 0.803 87 E CB -0.327 29.430 29.700 0.096 0.000 0.750 87 E HN 0.566 nan 8.360 nan 0.000 0.448 88 W N 1.665 122.972 121.300 0.011 0.000 2.355 88 W HA -0.163 4.497 4.660 0.000 0.000 0.309 88 W C 1.888 178.411 176.519 0.007 0.000 1.206 88 W CA 1.325 58.677 57.345 0.011 0.000 1.284 88 W CB -0.227 29.242 29.460 0.015 0.000 1.145 88 W HN -0.041 nan 8.180 nan 0.000 0.502 89 L N 0.447 121.847 121.223 0.295 0.000 1.989 89 L HA -0.309 4.031 4.340 0.000 0.000 0.211 89 L C 2.308 179.127 176.870 -0.084 0.000 1.071 89 L CA 2.133 57.052 54.840 0.131 0.000 0.749 89 L CB -1.392 40.779 42.059 0.186 0.000 0.890 89 L HN 0.101 nan 8.230 nan 0.000 0.431 90 N N -0.315 118.360 118.700 -0.041 0.000 2.091 90 N HA -0.244 4.496 4.740 0.000 0.000 0.193 90 N C 1.940 177.366 175.510 -0.140 0.000 1.021 90 N CA 1.725 54.731 53.050 -0.073 0.000 0.862 90 N CB -0.142 38.320 38.487 -0.041 0.000 1.018 90 N HN 0.392 nan 8.380 nan 0.000 0.429 91 S N 0.419 115.998 115.700 -0.201 0.000 2.447 91 S HA 0.026 4.496 4.470 0.000 0.000 0.233 91 S C 1.582 175.968 174.600 -0.355 0.000 1.006 91 S CA 0.728 58.775 58.200 -0.256 0.000 0.957 91 S CB 0.142 63.181 63.200 -0.269 0.000 0.773 91 S HN 0.110 nan 8.310 nan 0.000 0.507 92 R N 1.067 121.283 120.500 -0.474 0.000 2.388 92 R HA 0.414 4.754 4.340 0.000 0.000 0.247 92 R C 0.508 176.670 176.300 -0.230 0.000 0.931 92 R CA 0.188 56.017 56.100 -0.451 0.000 1.082 92 R CB -0.840 29.014 30.300 -0.744 0.000 1.135 92 R HN 0.399 nan 8.270 nan 0.000 0.525 93 S N -0.085 115.515 115.700 -0.168 0.000 3.587 93 S HA -0.184 4.286 4.470 0.000 0.000 0.337 93 S C 0.125 174.685 174.600 -0.066 0.000 1.119 93 S CA 0.578 58.719 58.200 -0.099 0.000 0.976 93 S CB -1.471 61.680 63.200 -0.082 0.000 0.922 93 S HN 0.332 nan 8.310 nan 0.000 0.503 94 I N 1.790 122.324 120.570 -0.061 0.000 2.307 94 I HA 0.272 4.442 4.170 0.000 0.000 0.289 94 I C -2.208 173.917 176.117 0.014 0.000 1.021 94 I CA -2.440 58.855 61.300 -0.008 0.000 1.224 94 I CB 1.241 39.257 38.000 0.026 0.000 1.376 94 I HN -0.118 nan 8.210 nan 0.000 0.470 95 P HA -0.036 nan 4.420 nan 0.000 0.260 95 P C -0.469 176.880 177.300 0.083 0.000 1.172 95 P CA 0.306 63.422 63.100 0.027 0.000 0.760 95 P CB 0.245 32.022 31.700 0.129 0.000 0.773 96 T N 1.050 115.581 114.554 -0.038 0.000 2.856 96 T HA 0.652 5.003 4.350 0.000 0.000 0.283 96 T C -0.993 173.647 174.700 -0.099 0.000 1.008 96 T CA -0.667 61.474 62.100 0.068 0.000 0.997 96 T CB 0.865 69.757 68.868 0.040 0.000 0.992 96 T HN 0.099 nan 8.240 nan 0.000 0.454 97 Y N 0.287 120.670 120.300 0.138 0.000 2.499 97 Y HA 0.788 5.338 4.550 0.000 0.000 0.347 97 Y C 0.170 176.166 175.900 0.160 0.000 0.987 97 Y CA -0.952 57.261 58.100 0.189 0.000 1.044 97 Y CB 2.444 41.111 38.460 0.344 0.000 1.245 97 Y HN 1.223 nan 8.280 nan 0.000 0.461 98 A N 0.779 123.686 122.820 0.145 0.000 2.594 98 A HA 0.606 4.926 4.320 0.000 0.000 0.296 98 A C -0.520 176.650 177.584 -0.690 0.000 1.061 98 A CA -0.592 51.397 52.037 -0.080 0.000 0.689 98 A CB 0.695 19.665 19.000 -0.050 0.000 1.280 98 A HN 0.876 nan 8.150 nan 0.000 0.406 99 S N 0.607 115.740 115.700 -0.945 0.000 2.580 99 S HA 0.135 4.605 4.470 0.000 0.000 0.261 99 S C 0.830 175.030 174.600 -0.667 0.000 1.366 99 S CA 0.865 58.285 58.200 -1.299 0.000 0.996 99 S CB 0.454 63.227 63.200 -0.712 0.000 0.902 99 S HN 0.757 nan 8.310 nan 0.000 0.566 100 E N 0.190 120.059 120.200 -0.552 0.000 2.051 100 E HA -0.114 4.236 4.350 0.000 0.000 0.192 100 E C 1.919 178.351 176.600 -0.280 0.000 0.991 100 E CA 1.428 57.625 56.400 -0.338 0.000 0.799 100 E CB -0.353 29.187 29.700 -0.267 0.000 0.748 100 E HN 0.646 nan 8.360 nan 0.000 0.449 101 L N 0.347 121.387 121.223 -0.305 0.000 2.012 101 L HA -0.217 4.123 4.340 0.000 0.000 0.210 101 L C 2.618 179.353 176.870 -0.225 0.000 1.073 101 L CA 1.445 56.132 54.840 -0.255 0.000 0.748 101 L CB -0.836 41.053 42.059 -0.283 0.000 0.891 101 L HN 0.198 nan 8.230 nan 0.000 0.431 102 T N -0.679 113.750 114.554 -0.209 0.000 2.720 102 T HA -0.194 4.156 4.350 0.000 0.000 0.268 102 T C 1.670 176.305 174.700 -0.109 0.000 1.037 102 T CA 1.756 63.790 62.100 -0.110 0.000 1.144 102 T CB -0.423 68.412 68.868 -0.055 0.000 0.864 102 T HN 0.398 nan 8.240 nan 0.000 0.444 103 N N 0.189 118.800 118.700 -0.148 0.000 2.166 103 N HA -0.145 4.595 4.740 0.000 0.000 0.186 103 N C 2.023 177.463 175.510 -0.117 0.000 1.019 103 N CA 0.964 53.944 53.050 -0.116 0.000 0.856 103 N CB -0.042 38.362 38.487 -0.138 0.000 0.993 103 N HN 0.342 nan 8.380 nan 0.000 0.426 104 E N 1.603 121.712 120.200 -0.151 0.000 2.051 104 E HA -0.111 4.239 4.350 0.000 0.000 0.192 104 E C 1.811 178.304 176.600 -0.180 0.000 0.991 104 E CA 1.143 57.453 56.400 -0.151 0.000 0.799 104 E CB -0.349 29.254 29.700 -0.161 0.000 0.748 104 E HN 0.319 nan 8.360 nan 0.000 0.449 105 L N -0.020 121.043 121.223 -0.267 0.000 2.141 105 L HA -0.094 4.246 4.340 0.000 0.000 0.209 105 L C 2.563 179.288 176.870 -0.242 0.000 1.094 105 L CA 0.695 55.268 54.840 -0.446 0.000 0.763 105 L CB -0.357 41.112 42.059 -0.984 0.000 0.908 105 L HN 0.192 nan 8.230 nan 0.000 0.437 106 L N -0.195 120.980 121.223 -0.080 0.000 2.027 106 L HA -0.214 4.126 4.340 0.000 0.000 0.206 106 L C 2.741 179.616 176.870 0.008 0.000 1.074 106 L CA 1.278 56.150 54.840 0.052 0.000 0.745 106 L CB -0.459 41.631 42.059 0.052 0.000 0.898 106 L HN 0.245 nan 8.230 nan 0.000 0.433 107 K N 1.059 121.437 120.400 -0.036 0.000 1.991 107 K HA -0.295 4.025 4.320 0.000 0.000 0.212 107 K C 2.224 178.805 176.600 -0.031 0.000 1.049 107 K CA 2.067 58.333 56.287 -0.034 0.000 0.932 107 K CB -0.130 32.338 32.500 -0.053 0.000 0.717 107 K HN 0.032 nan 8.250 nan 0.000 0.441 108 K N 0.305 120.670 120.400 -0.058 0.000 2.218 108 K HA -0.201 4.119 4.320 0.000 0.000 0.205 108 K C 1.421 178.012 176.600 -0.016 0.000 1.046 108 K CA 2.044 58.301 56.287 -0.050 0.000 0.933 108 K CB -0.111 32.337 32.500 -0.088 0.000 0.728 108 K HN 0.163 nan 8.250 nan 0.000 0.454 109 D N -0.694 119.711 120.400 0.008 0.000 2.340 109 D HA 0.053 4.694 4.640 0.000 0.000 0.220 109 D C 0.393 176.729 176.300 0.060 0.000 1.039 109 D CA 0.816 54.855 54.000 0.065 0.000 0.866 109 D CB 0.208 41.104 40.800 0.160 0.000 0.913 109 D HN 0.431 nan 8.370 nan 0.000 0.523 110 G N 1.411 110.232 108.800 0.034 0.000 2.198 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 110 G C 0.085 175.009 174.900 0.040 0.000 1.042 110 G CA 0.159 45.277 45.100 0.030 0.000 0.791 110 G HN 0.180 nan 8.290 nan 0.000 0.502 111 K N -0.351 120.077 120.400 0.047 0.000 2.208 111 K HA 0.658 4.978 4.320 0.000 0.000 0.247 111 K C 0.549 177.170 176.600 0.035 0.000 0.953 111 K CA -1.002 55.317 56.287 0.054 0.000 0.837 111 K CB 2.087 34.638 32.500 0.085 0.000 1.131 111 K HN 0.090 nan 8.250 nan 0.000 0.431 112 V N 2.915 122.849 119.914 0.033 0.000 2.655 112 V HA -0.026 4.094 4.120 0.000 0.000 0.300 112 V C 0.665 176.767 176.094 0.014 0.000 1.044 112 V CA 0.015 62.326 62.300 0.018 0.000 1.095 112 V CB 0.332 32.167 31.823 0.021 0.000 0.952 112 V HN 0.577 nan 8.190 nan 0.000 0.485 113 Q N 2.428 122.224 119.800 -0.007 0.000 2.212 113 Q HA 0.677 5.017 4.340 0.000 0.000 0.238 113 Q C 0.151 176.133 176.000 -0.030 0.000 0.955 113 Q CA -0.578 55.213 55.803 -0.021 0.000 0.906 113 Q CB 1.075 29.787 28.738 -0.044 0.000 1.215 113 Q HN 0.898 nan 8.270 nan 0.000 0.478 114 A N 0.387 123.182 122.820 -0.042 0.000 2.386 114 A HA 0.151 4.471 4.320 0.000 0.000 0.248 114 A C 1.011 178.537 177.584 -0.096 0.000 1.082 114 A CA 0.099 52.104 52.037 -0.053 0.000 0.789 114 A CB 0.124 19.098 19.000 -0.044 0.000 1.025 114 A HN 0.886 nan 8.150 nan 0.000 0.490 115 T N -0.683 113.794 114.554 -0.127 0.000 3.067 115 T HA 0.056 4.406 4.350 0.000 0.000 0.261 115 T C 0.485 175.069 174.700 -0.193 0.000 1.110 115 T CA 0.672 62.687 62.100 -0.141 0.000 1.113 115 T CB -0.285 68.503 68.868 -0.132 0.000 0.917 115 T HN 0.549 nan 8.240 nan 0.000 0.499 116 N N 1.690 120.212 118.700 -0.296 0.000 2.258 116 N HA 0.482 5.222 4.740 0.000 0.000 0.299 116 N C -1.154 174.243 175.510 -0.188 0.000 1.047 116 N CA -0.358 52.504 53.050 -0.314 0.000 0.814 116 N CB 2.508 40.539 38.487 -0.761 0.000 1.413 116 N HN 0.481 nan 8.380 nan 0.000 0.478 117 S N 0.409 116.032 115.700 -0.129 0.000 2.671 117 S HA 0.889 5.359 4.470 0.000 0.000 0.299 117 S C -0.829 173.640 174.600 -0.217 0.000 1.116 117 S CA -0.667 57.389 58.200 -0.240 0.000 0.912 117 S CB 1.615 64.655 63.200 -0.267 0.000 1.130 117 S HN 0.475 nan 8.310 nan 0.000 0.501 118 F N -1.461 118.325 119.950 -0.273 0.000 2.711 118 F HA 0.906 5.433 4.527 0.000 0.000 0.313 118 F C -0.557 175.071 175.800 -0.288 0.000 1.141 118 F CA -0.567 57.175 58.000 -0.430 0.000 0.941 118 F CB 1.002 39.320 39.000 -1.137 0.000 1.349 118 F HN 0.973 nan 8.300 nan 0.000 0.464 119 S N -0.368 115.344 115.700 0.019 0.000 2.776 119 S HA 0.981 5.451 4.470 0.000 0.000 0.292 119 S C -0.341 174.317 174.600 0.096 0.000 1.187 119 S CA -0.452 57.740 58.200 -0.013 0.000 0.834 119 S CB 1.045 64.197 63.200 -0.079 0.000 1.199 119 S HN 2.807 nan 8.310 nan 0.000 0.514 120 G N -0.696 108.123 108.800 0.031 0.000 2.592 120 G HA2 -0.003 3.957 3.960 0.000 0.000 0.684 120 G HA3 -0.003 3.957 3.960 0.000 0.000 0.684 120 G C 0.211 175.148 174.900 0.063 0.000 1.291 120 G CA -0.289 44.850 45.100 0.065 0.000 0.891 120 G HN 1.466 nan 8.290 nan 0.000 0.544 121 V N 0.975 120.920 119.914 0.053 0.000 2.323 121 V HA 0.096 4.216 4.120 0.000 0.000 0.244 121 V C 1.364 177.441 176.094 -0.028 0.000 1.041 121 V CA 2.257 64.542 62.300 -0.026 0.000 1.025 121 V CB -0.668 31.151 31.823 -0.006 0.000 0.656 121 V HN 1.088 nan 8.190 nan 0.000 0.451 122 N N -0.861 117.889 118.700 0.084 0.000 2.240 122 N HA 0.309 5.049 4.740 0.000 0.000 0.302 122 N C -1.548 173.996 175.510 0.057 0.000 1.106 122 N CA -0.571 52.527 53.050 0.081 0.000 0.778 122 N CB 2.610 41.150 38.487 0.088 0.000 1.431 122 N HN 0.267 nan 8.380 nan 0.000 0.479 123 Y N 0.211 120.353 120.300 -0.264 0.000 2.396 123 Y HA 0.453 5.003 4.550 0.000 0.000 0.332 123 Y C -1.789 173.871 175.900 -0.400 0.000 1.034 123 Y CA -1.078 56.850 58.100 -0.286 0.000 1.057 123 Y CB 1.381 39.559 38.460 -0.470 0.000 1.220 123 Y HN 0.600 nan 8.280 nan 0.000 0.440 124 W N 8.516 129.345 121.300 -0.785 0.000 2.433 124 W HA 0.271 4.932 4.660 0.000 0.000 0.331 124 W C 0.667 176.598 176.519 -0.979 0.000 1.110 124 W CA -0.527 56.423 57.345 -0.659 0.000 1.450 124 W CB 1.171 30.413 29.460 -0.364 0.000 1.348 124 W HN 0.673 nan 8.180 nan 0.000 0.415 125 L N 4.131 124.984 121.223 -0.615 0.000 2.017 125 L HA 0.012 4.352 4.340 0.000 0.000 0.208 125 L C 0.494 177.172 176.870 -0.320 0.000 1.073 125 L CA 1.820 56.363 54.840 -0.496 0.000 0.745 125 L CB -0.072 41.764 42.059 -0.372 0.000 0.894 125 L HN 0.073 nan 8.230 nan 0.000 0.432 126 V N 0.756 120.538 119.914 -0.221 0.000 2.447 126 V HA 0.265 4.385 4.120 0.000 0.000 0.292 126 V C -0.262 175.816 176.094 -0.027 0.000 1.021 126 V CA -1.231 60.953 62.300 -0.194 0.000 0.850 126 V CB 1.344 32.928 31.823 -0.397 0.000 1.005 126 V HN 0.149 nan 8.190 nan 0.000 0.426 127 K N 4.838 125.174 120.400 -0.106 0.000 2.569 127 K HA -0.032 4.288 4.320 0.000 0.000 0.280 127 K C 1.146 177.527 176.600 -0.364 0.000 0.984 127 K CA 1.103 57.201 56.287 -0.314 0.000 1.064 127 K CB -0.165 32.152 32.500 -0.306 0.000 0.866 127 K HN 0.714 nan 8.250 nan 0.000 0.492 128 N N 2.237 120.453 118.700 -0.807 0.000 2.717 128 N HA -0.273 4.467 4.740 0.000 0.000 0.248 128 N C -0.133 175.357 175.510 -0.033 0.000 1.099 128 N CA 1.871 54.644 53.050 -0.461 0.000 0.843 128 N CB -0.438 37.861 38.487 -0.313 0.000 1.155 128 N HN 0.705 nan 8.380 nan 0.000 0.580 129 K N -0.455 120.009 120.400 0.106 0.000 2.485 129 K HA 0.345 4.665 4.320 0.000 0.000 0.200 129 K C 0.351 176.951 176.600 -0.001 0.000 1.352 129 K CA 0.363 56.663 56.287 0.021 0.000 0.953 129 K CB 1.227 33.671 32.500 -0.092 0.000 1.387 129 K HN 0.019 nan 8.250 nan 0.000 0.512 130 I N 2.244 122.830 120.570 0.027 0.000 2.468 130 I HA 0.219 4.389 4.170 0.000 0.000 0.284 130 I C -1.083 174.944 176.117 -0.150 0.000 1.038 130 I CA -0.541 60.686 61.300 -0.121 0.000 1.083 130 I CB 2.086 39.927 38.000 -0.266 0.000 1.223 130 I HN 0.069 nan 8.210 nan 0.000 0.443 131 E N 5.970 125.978 120.200 -0.321 0.000 2.183 131 E HA 0.610 4.960 4.350 0.000 0.000 0.271 131 E C -1.544 174.868 176.600 -0.314 0.000 0.919 131 E CA -0.674 55.313 56.400 -0.689 0.000 0.781 131 E CB 2.226 31.280 29.700 -1.077 0.000 1.140 131 E HN 0.329 nan 8.360 nan 0.000 0.402 132 V N 5.057 124.783 119.914 -0.314 0.000 2.435 132 V HA 0.447 4.567 4.120 0.000 0.000 0.290 132 V C -0.684 175.442 176.094 0.054 0.000 1.030 132 V CA -0.640 61.599 62.300 -0.102 0.000 0.881 132 V CB 0.888 32.578 31.823 -0.222 0.000 0.983 132 V HN 0.598 nan 8.190 nan 0.000 0.445 133 F N 5.136 125.087 119.950 0.003 0.000 2.540 133 F HA 0.624 5.151 4.527 0.000 0.000 0.317 133 F C -1.278 174.598 175.800 0.127 0.000 1.104 133 F CA -1.005 57.035 58.000 0.067 0.000 0.913 133 F CB 1.754 40.841 39.000 0.145 0.000 1.170 133 F HN 0.513 nan 8.300 nan 0.000 0.450 134 Y N 8.836 128.662 120.300 -0.791 0.000 2.356 134 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 134 Y C -2.095 173.241 175.900 -0.940 0.000 0.958 134 Y CA -3.012 54.728 58.100 -0.601 0.000 1.196 134 Y CB 1.360 39.619 38.460 -0.334 0.000 1.137 134 Y HN 0.433 nan 8.280 nan 0.000 0.485 135 P HA 0.223 nan 4.420 nan 0.000 0.240 135 P C 0.304 177.139 177.300 -0.775 0.000 1.190 135 P CA 1.334 64.011 63.100 -0.705 0.000 0.781 135 P CB 0.731 32.112 31.700 -0.530 0.000 0.931 136 G N 0.194 108.108 108.800 -1.478 0.000 2.422 136 G HA2 -0.079 3.881 3.960 0.000 0.000 0.607 136 G HA3 -0.079 3.881 3.960 0.000 0.000 0.607 136 G C -3.284 171.246 174.900 -0.615 0.000 1.270 136 G CA -1.002 43.322 45.100 -1.293 0.000 0.992 136 G HN -0.098 nan 8.290 nan 0.000 0.499 137 P HA 0.440 nan 4.420 nan 0.000 0.268 137 P C 0.765 177.979 177.300 -0.144 0.000 1.205 137 P CA 1.263 64.318 63.100 -0.076 0.000 0.771 137 P CB 1.221 32.907 31.700 -0.024 0.000 0.858 138 G N 1.090 109.673 108.800 -0.360 0.000 3.504 138 G HA2 -0.041 3.919 3.960 0.000 0.000 0.162 138 G HA3 -0.041 3.919 3.960 0.000 0.000 0.162 138 G C 0.870 174.814 174.900 -1.595 0.000 1.311 138 G CA 0.192 44.542 45.100 -1.251 0.000 1.322 138 G HN 0.501 nan 8.290 nan 0.000 0.738 139 H N 1.327 119.383 119.070 -1.690 0.000 2.352 139 H HA 0.122 4.679 4.556 0.000 0.000 0.299 139 H C 1.211 176.335 175.328 -0.340 0.000 1.097 139 H CA 2.554 58.035 56.048 -0.945 0.000 1.311 139 H CB -0.128 29.375 29.762 -0.431 0.000 1.377 139 H HN 0.582 nan 8.280 nan 0.000 0.504 140 T N -5.293 109.047 114.554 -0.356 0.000 2.841 140 T HA 0.299 4.650 4.350 0.000 0.000 0.296 140 T C -2.165 172.505 174.700 -0.050 0.000 1.166 140 T CA -1.663 60.340 62.100 -0.161 0.000 1.007 140 T CB 1.944 70.807 68.868 -0.008 0.000 1.253 140 T HN -0.216 nan 8.240 nan 0.000 0.511 141 P HA -0.045 nan 4.420 nan 0.000 0.216 141 P C 0.931 178.305 177.300 0.123 0.000 1.150 141 P CA 1.215 64.330 63.100 0.025 0.000 0.837 141 P CB -0.017 31.662 31.700 -0.034 0.000 0.786 142 D N -1.551 118.911 120.400 0.105 0.000 2.349 142 D HA -0.048 4.592 4.640 0.000 0.000 0.214 142 D C 0.083 176.512 176.300 0.214 0.000 1.063 142 D CA -0.232 53.825 54.000 0.095 0.000 0.847 142 D CB -1.455 39.350 40.800 0.009 0.000 0.933 142 D HN 0.313 nan 8.370 nan 0.000 0.513 143 N N 1.001 119.852 118.700 0.251 0.000 2.412 143 N HA 0.117 4.857 4.740 0.000 0.000 0.254 143 N C 0.268 175.923 175.510 0.243 0.000 1.232 143 N CA -0.287 52.896 53.050 0.222 0.000 0.880 143 N CB 1.333 39.910 38.487 0.149 0.000 1.076 143 N HN 0.042 nan 8.380 nan 0.000 0.458 144 V N -1.027 119.010 119.914 0.204 0.000 3.074 144 V HA 0.773 4.893 4.120 0.000 0.000 0.314 144 V C 0.215 176.383 176.094 0.123 0.000 1.117 144 V CA -1.007 61.407 62.300 0.189 0.000 1.014 144 V CB 1.274 33.255 31.823 0.263 0.000 1.057 144 V HN 0.640 nan 8.190 nan 0.000 0.438 145 V N -0.408 119.574 119.914 0.114 0.000 3.158 145 V HA 0.963 5.084 4.120 0.000 0.000 0.315 145 V C -0.590 175.588 176.094 0.140 0.000 1.148 145 V CA -0.842 61.510 62.300 0.086 0.000 1.042 145 V CB 1.880 33.704 31.823 0.001 0.000 1.101 145 V HN 0.963 nan 8.190 nan 0.000 0.448 146 V N 1.647 121.643 119.914 0.136 0.000 2.577 146 V HA 0.417 4.537 4.120 0.000 0.000 0.303 146 V C -0.989 175.134 176.094 0.048 0.000 1.042 146 V CA -0.318 62.041 62.300 0.098 0.000 0.872 146 V CB 1.784 33.691 31.823 0.139 0.000 0.998 146 V HN 1.053 nan 8.190 nan 0.000 0.423 147 W N 6.685 127.818 121.300 -0.278 0.000 2.478 147 W HA 0.670 5.330 4.660 0.000 0.000 0.318 147 W C -1.679 174.729 176.519 -0.186 0.000 1.062 147 W CA -0.929 56.202 57.345 -0.357 0.000 1.210 147 W CB 1.726 30.869 29.460 -0.529 0.000 1.325 147 W HN 0.458 nan 8.180 nan 0.000 0.496 148 L N 8.962 129.676 121.223 -0.849 0.000 2.387 148 L HA 0.232 4.572 4.340 0.000 0.000 0.259 148 L C -1.616 174.637 176.870 -1.029 0.000 1.050 148 L CA -1.842 52.589 54.840 -0.681 0.000 0.922 148 L CB 1.127 42.928 42.059 -0.430 0.000 1.280 148 L HN 0.217 nan 8.230 nan 0.000 0.449 149 P HA -0.245 nan 4.420 nan 0.000 0.217 149 P C 1.122 178.262 177.300 -0.268 0.000 1.158 149 P CA 1.545 64.382 63.100 -0.438 0.000 0.887 149 P CB 0.344 32.093 31.700 0.082 0.000 0.792 150 E N -1.075 118.995 120.200 -0.216 0.000 2.110 150 E HA -0.163 4.187 4.350 0.000 0.000 0.193 150 E C 1.826 178.338 176.600 -0.147 0.000 0.988 150 E CA 0.836 57.155 56.400 -0.136 0.000 0.804 150 E CB -0.176 29.461 29.700 -0.105 0.000 0.745 150 E HN 0.234 nan 8.360 nan 0.000 0.458 151 R N 0.087 120.450 120.500 -0.229 0.000 2.365 151 R HA 0.113 4.453 4.340 0.000 0.000 0.223 151 R C 0.055 176.222 176.300 -0.222 0.000 0.899 151 R CA 0.009 55.997 56.100 -0.187 0.000 1.059 151 R CB 0.504 30.697 30.300 -0.179 0.000 1.086 151 R HN -0.087 nan 8.270 nan 0.000 0.522 152 K N 0.642 120.795 120.400 -0.412 0.000 3.125 152 K HA -0.128 4.192 4.320 0.000 0.000 0.268 152 K C -0.680 175.693 176.600 -0.379 0.000 1.078 152 K CA 0.449 56.477 56.287 -0.430 0.000 0.775 152 K CB -1.902 30.629 32.500 0.052 0.000 1.253 152 K HN 0.220 nan 8.250 nan 0.000 0.486 153 I N 0.576 120.802 120.570 -0.572 0.000 2.392 153 I HA 0.358 4.528 4.170 0.000 0.000 0.295 153 I C -0.211 175.792 176.117 -0.191 0.000 0.985 153 I CA -1.231 59.911 61.300 -0.263 0.000 1.221 153 I CB 1.183 39.071 38.000 -0.187 0.000 1.366 153 I HN 0.040 nan 8.210 nan 0.000 0.467 154 L N 7.435 128.695 121.223 0.062 0.000 2.343 154 L HA 0.459 4.800 4.340 0.000 0.000 0.278 154 L C -1.109 175.810 176.870 0.082 0.000 0.996 154 L CA -0.297 54.614 54.840 0.118 0.000 0.831 154 L CB 1.166 43.301 42.059 0.125 0.000 1.232 154 L HN 0.386 nan 8.230 nan 0.000 0.413 155 F N 4.579 124.501 119.950 -0.047 0.000 2.438 155 F HA 0.519 5.047 4.527 0.000 0.000 0.360 155 F C 1.128 176.921 175.800 -0.011 0.000 1.118 155 F CA -0.100 57.877 58.000 -0.038 0.000 1.164 155 F CB 1.338 40.312 39.000 -0.043 0.000 1.131 155 F HN 0.603 nan 8.300 nan 0.000 0.527 156 G N 3.748 112.201 108.800 -0.577 0.000 2.777 156 G HA2 0.360 4.320 3.960 0.000 0.000 0.211 156 G HA3 0.360 4.320 3.960 0.000 0.000 0.211 156 G C 0.797 175.332 174.900 -0.609 0.000 1.149 156 G CA 0.319 45.183 45.100 -0.393 0.000 0.785 156 G HN 1.321 nan 8.290 nan 0.000 0.536 160 I N 5.010 125.678 120.570 0.163 0.000 2.406 160 I HA 0.230 4.400 4.170 0.000 0.000 0.293 160 I C -0.364 175.698 176.117 -0.091 0.000 1.101 160 I CA 0.290 61.609 61.300 0.031 0.000 1.334 160 I CB 0.343 38.331 38.000 -0.020 0.000 1.421 160 I HN 0.125 nan 8.210 nan 0.000 0.513 161 K N 9.105 129.413 120.400 -0.154 0.000 2.842 161 K HA 0.289 4.609 4.320 0.000 0.000 0.176 161 K C -1.894 174.524 176.600 -0.304 0.000 1.080 161 K CA -1.309 54.857 56.287 -0.201 0.000 0.954 161 K CB 1.678 34.074 32.500 -0.174 0.000 1.203 161 K HN 0.291 nan 8.250 nan 0.000 0.611 162 P HA -0.083 nan 4.420 nan 0.000 0.229 162 P C 0.347 177.440 177.300 -0.345 0.000 1.160 162 P CA 0.938 63.758 63.100 -0.468 0.000 0.777 162 P CB 0.144 31.450 31.700 -0.657 0.000 0.814 163 Y N -0.960 119.298 120.300 -0.070 0.000 2.500 163 Y HA 0.553 5.103 4.550 0.000 0.000 0.246 163 Y C 1.090 176.939 175.900 -0.084 0.000 1.146 163 Y CA -0.505 57.553 58.100 -0.070 0.000 1.230 163 Y CB 1.129 39.558 38.460 -0.052 0.000 1.214 163 Y HN -0.055 nan 8.280 nan 0.000 0.526 164 G N -0.115 108.674 108.800 -0.018 0.000 2.368 164 G HA2 0.117 4.077 3.960 0.000 0.000 0.301 164 G HA3 0.117 4.077 3.960 0.000 0.000 0.301 164 G C -0.374 174.469 174.900 -0.095 0.000 1.640 164 G CA -0.860 44.210 45.100 -0.049 0.000 0.941 164 G HN 0.079 nan 8.290 nan 0.000 0.695 165 L N 1.380 122.523 121.223 -0.135 0.000 2.240 165 L HA 0.295 4.635 4.340 0.000 0.000 0.211 165 L C 2.190 179.121 176.870 0.101 0.000 1.106 165 L CA 1.473 56.225 54.840 -0.146 0.000 0.793 165 L CB -0.778 41.118 42.059 -0.272 0.000 0.927 165 L HN 1.543 nan 8.230 nan 0.000 0.446 166 G N 0.812 109.660 108.800 0.081 0.000 2.512 166 G HA2 -0.384 3.576 3.960 0.000 0.000 0.254 166 G HA3 -0.384 3.576 3.960 0.000 0.000 0.254 166 G C -0.032 174.974 174.900 0.175 0.000 1.199 166 G CA 0.139 45.315 45.100 0.127 0.000 0.941 166 G HN 0.439 nan 8.290 nan 0.000 0.569 167 N N 1.144 119.973 118.700 0.215 0.000 2.429 167 N HA 0.305 5.046 4.740 0.000 0.000 0.271 167 N C 1.335 176.982 175.510 0.229 0.000 1.272 167 N CA 0.469 53.639 53.050 0.199 0.000 0.921 167 N CB 0.106 38.712 38.487 0.199 0.000 1.128 167 N HN 0.561 nan 8.380 nan 0.000 0.481 168 L N 2.780 124.105 121.223 0.170 0.000 2.607 168 L HA 0.247 4.588 4.340 0.000 0.000 0.228 168 L C 2.194 179.133 176.870 0.114 0.000 1.123 168 L CA 0.030 54.971 54.840 0.168 0.000 0.890 168 L CB -0.285 41.865 42.059 0.152 0.000 1.103 168 L HN 0.744 nan 8.230 nan 0.000 0.468 169 G N 0.598 109.461 108.800 0.104 0.000 2.556 169 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 169 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 169 G C 0.938 175.898 174.900 0.100 0.000 1.156 169 G CA 1.249 46.404 45.100 0.092 0.000 0.766 169 G HN 0.376 nan 8.290 nan 0.000 0.583 170 D N 0.283 120.743 120.400 0.100 0.000 2.501 170 D HA 0.418 5.059 4.640 0.000 0.000 0.224 170 D C 0.970 177.269 176.300 -0.001 0.000 1.202 170 D CA 0.108 54.170 54.000 0.102 0.000 0.829 170 D CB 0.667 41.624 40.800 0.262 0.000 1.023 170 D HN 0.350 nan 8.370 nan 0.000 0.499 171 A N 1.135 123.948 122.820 -0.011 0.000 2.351 171 A HA 0.293 4.613 4.320 0.000 0.000 0.257 171 A C 0.414 178.006 177.584 0.013 0.000 1.087 171 A CA -0.305 51.708 52.037 -0.039 0.000 0.798 171 A CB 0.547 19.622 19.000 0.125 0.000 1.033 171 A HN 0.015 nan 8.150 nan 0.000 0.488 172 N N 2.121 120.814 118.700 -0.012 0.000 2.776 172 N HA 0.227 4.967 4.740 0.000 0.000 0.245 172 N C 0.524 176.122 175.510 0.146 0.000 1.121 172 N CA -0.368 52.708 53.050 0.042 0.000 0.852 172 N CB 0.314 38.800 38.487 -0.000 0.000 1.142 172 N HN 0.581 nan 8.380 nan 0.000 0.514 173 I N 1.011 121.694 120.570 0.188 0.000 2.454 173 I HA -0.214 3.956 4.170 0.000 0.000 0.254 173 I C 1.252 177.465 176.117 0.161 0.000 1.156 173 I CA 0.852 62.288 61.300 0.228 0.000 1.433 173 I CB 0.174 38.266 38.000 0.153 0.000 1.082 173 I HN 0.371 nan 8.210 nan 0.000 0.432 174 E N 1.418 121.685 120.200 0.113 0.000 2.047 174 E HA -0.124 4.226 4.350 0.000 0.000 0.191 174 E C 2.234 178.892 176.600 0.096 0.000 0.987 174 E CA 1.577 58.027 56.400 0.083 0.000 0.799 174 E CB -0.244 29.490 29.700 0.057 0.000 0.752 174 E HN 0.461 nan 8.360 nan 0.000 0.449 175 A N -0.235 122.648 122.820 0.105 0.000 2.147 175 A HA -0.045 4.275 4.320 0.000 0.000 0.211 175 A C 1.616 179.310 177.584 0.183 0.000 1.160 175 A CA 0.078 52.176 52.037 0.102 0.000 0.781 175 A CB -0.637 18.394 19.000 0.052 0.000 0.842 175 A HN 0.346 nan 8.150 nan 0.000 0.475 176 W N 1.808 123.118 121.300 0.017 0.000 2.304 176 W HA -0.129 4.531 4.660 0.000 0.000 0.315 176 W C -1.294 175.230 176.519 0.009 0.000 1.233 176 W CA 2.251 59.596 57.345 -0.000 0.000 1.261 176 W CB -1.715 27.698 29.460 -0.079 0.000 1.150 176 W HN 0.258 nan 8.180 nan 0.000 0.494 177 P HA -0.215 nan 4.420 nan 0.000 0.215 177 P C 1.721 179.105 177.300 0.140 0.000 1.157 177 P CA 2.859 66.028 63.100 0.115 0.000 0.868 177 P CB -0.310 31.424 31.700 0.056 0.000 0.788 178 K N -0.405 120.072 120.400 0.129 0.000 2.032 178 K HA -0.120 4.200 4.320 0.000 0.000 0.209 178 K C 2.101 178.777 176.600 0.127 0.000 1.048 178 K CA 1.932 58.277 56.287 0.098 0.000 0.927 178 K CB -0.425 32.113 32.500 0.064 0.000 0.712 178 K HN -0.005 nan 8.250 nan 0.000 0.441 179 S N 0.624 116.436 115.700 0.186 0.000 2.356 179 S HA -0.147 4.323 4.470 0.000 0.000 0.223 179 S C 2.075 176.902 174.600 0.377 0.000 1.032 179 S CA 1.213 59.539 58.200 0.210 0.000 1.005 179 S CB -0.342 63.021 63.200 0.272 0.000 0.867 179 S HN 0.531 nan 8.310 nan 0.000 0.449 180 A N 1.870 125.034 122.820 0.575 0.000 1.940 180 A HA -0.177 4.143 4.320 0.000 0.000 0.219 180 A C 2.003 179.739 177.584 0.253 0.000 1.176 180 A CA 2.104 54.458 52.037 0.528 0.000 0.631 180 A CB -0.543 18.626 19.000 0.282 0.000 0.814 180 A HN 0.382 nan 8.150 nan 0.000 0.446 181 K N -0.118 120.382 120.400 0.166 0.000 2.002 181 K HA -0.111 4.209 4.320 0.000 0.000 0.209 181 K C 1.730 178.371 176.600 0.068 0.000 1.048 181 K CA 1.662 58.001 56.287 0.086 0.000 0.930 181 K CB -0.788 31.748 32.500 0.060 0.000 0.714 181 K HN 0.290 nan 8.250 nan 0.000 0.438 182 L N 0.557 121.831 121.223 0.085 0.000 2.042 182 L HA -0.088 4.252 4.340 0.000 0.000 0.210 182 L C 2.123 179.026 176.870 0.055 0.000 1.076 182 L CA 1.613 56.496 54.840 0.071 0.000 0.749 182 L CB -0.866 41.249 42.059 0.095 0.000 0.893 182 L HN 0.372 nan 8.230 nan 0.000 0.432 183 L N -0.211 121.079 121.223 0.112 0.000 2.027 183 L HA -0.203 4.137 4.340 0.000 0.000 0.206 183 L C 2.623 179.480 176.870 -0.022 0.000 1.074 183 L CA 2.125 57.006 54.840 0.069 0.000 0.745 183 L CB -0.806 41.342 42.059 0.147 0.000 0.898 183 L HN 0.395 nan 8.230 nan 0.000 0.433 184 K N -1.429 118.990 120.400 0.032 0.000 2.063 184 K HA -0.199 4.121 4.320 0.000 0.000 0.208 184 K C 2.331 178.883 176.600 -0.079 0.000 1.048 184 K CA 1.657 57.943 56.287 -0.003 0.000 0.928 184 K CB -0.279 32.234 32.500 0.022 0.000 0.713 184 K HN 0.356 nan 8.250 nan 0.000 0.442 185 S N 0.349 115.993 115.700 -0.094 0.000 2.368 185 S HA -0.144 4.326 4.470 0.000 0.000 0.224 185 S C 1.859 176.299 174.600 -0.267 0.000 1.029 185 S CA 1.656 59.773 58.200 -0.137 0.000 0.988 185 S CB -0.185 62.954 63.200 -0.101 0.000 0.838 185 S HN 0.338 nan 8.310 nan 0.000 0.462 186 K N 0.216 120.371 120.400 -0.409 0.000 2.025 186 K HA 0.003 4.323 4.320 0.000 0.000 0.207 186 K C 0.584 176.536 176.600 -1.080 0.000 1.049 186 K CA 1.576 57.365 56.287 -0.830 0.000 0.933 186 K CB -0.341 31.401 32.500 -1.264 0.000 0.714 186 K HN 0.551 nan 8.250 nan 0.000 0.438 187 Y N -0.528 119.456 120.300 -0.527 0.000 2.751 187 Y HA 0.314 4.865 4.550 0.000 0.000 0.289 187 Y C 1.470 177.180 175.900 -0.316 0.000 1.110 187 Y CA -0.359 57.384 58.100 -0.596 0.000 1.251 187 Y CB 0.617 38.654 38.460 -0.706 0.000 1.178 187 Y HN 0.175 nan 8.280 nan 0.000 0.540 188 G N 0.475 109.193 108.800 -0.138 0.000 2.485 188 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 188 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 188 G C 1.631 176.520 174.900 -0.018 0.000 1.115 188 G CA 0.823 45.887 45.100 -0.061 0.000 0.751 188 G HN 0.224 nan 8.290 nan 0.000 0.567 189 K N 0.885 121.270 120.400 -0.025 0.000 2.525 189 K HA 0.408 4.728 4.320 0.000 0.000 0.192 189 K C 1.240 177.949 176.600 0.182 0.000 1.029 189 K CA 0.246 56.569 56.287 0.060 0.000 1.029 189 K CB -0.273 32.267 32.500 0.066 0.000 0.814 189 K HN 0.233 nan 8.250 nan 0.000 0.503 190 A N 1.128 124.068 122.820 0.200 0.000 2.546 190 A HA 0.007 4.327 4.320 0.000 0.000 0.243 190 A C 0.555 178.256 177.584 0.195 0.000 1.063 190 A CA 0.255 52.502 52.037 0.350 0.000 0.757 190 A CB 0.250 19.430 19.000 0.299 0.000 0.991 190 A HN 0.387 nan 8.150 nan 0.000 0.503 191 K N 1.353 121.850 120.400 0.161 0.000 2.098 191 K HA 0.185 4.505 4.320 0.000 0.000 0.203 191 K C -0.090 176.544 176.600 0.057 0.000 1.051 191 K CA 0.822 57.156 56.287 0.079 0.000 0.957 191 K CB -0.061 32.465 32.500 0.043 0.000 0.738 191 K HN 0.690 nan 8.250 nan 0.000 0.447 192 L N 1.079 122.334 121.223 0.054 0.000 2.381 192 L HA 0.440 4.780 4.340 0.000 0.000 0.268 192 L C -1.002 175.898 176.870 0.050 0.000 0.997 192 L CA -1.104 53.755 54.840 0.032 0.000 0.818 192 L CB 2.444 44.501 42.059 -0.004 0.000 1.310 192 L HN -0.269 nan 8.230 nan 0.000 0.416 193 V N 2.961 122.894 119.914 0.032 0.000 2.525 193 V HA 0.364 4.484 4.120 0.000 0.000 0.299 193 V C -0.334 175.757 176.094 -0.004 0.000 1.034 193 V CA -0.621 61.692 62.300 0.021 0.000 0.863 193 V CB 2.303 34.136 31.823 0.016 0.000 0.999 193 V HN 0.426 nan 8.190 nan 0.000 0.423 194 V N 7.793 127.704 119.914 -0.005 0.000 2.311 194 V HA 0.388 4.508 4.120 0.000 0.000 0.275 194 V C -2.299 173.741 176.094 -0.090 0.000 1.022 194 V CA -1.666 60.639 62.300 0.007 0.000 0.830 194 V CB 1.410 33.324 31.823 0.152 0.000 1.012 194 V HN 0.700 nan 8.190 nan 0.000 0.452 195 P HA 0.353 nan 4.420 nan 0.000 0.278 195 P C 0.803 178.063 177.300 -0.067 0.000 1.258 195 P CA -0.347 62.670 63.100 -0.138 0.000 0.811 195 P CB 1.134 32.782 31.700 -0.087 0.000 1.063 196 S N -0.107 115.452 115.700 -0.235 0.000 2.383 196 S HA -0.135 4.335 4.470 0.000 0.000 0.227 196 S C 1.134 175.450 174.600 -0.473 0.000 1.026 196 S CA 1.307 59.301 58.200 -0.344 0.000 0.981 196 S CB -0.682 62.136 63.200 -0.636 0.000 0.818 196 S HN 0.560 nan 8.310 nan 0.000 0.472 197 H N -0.530 118.570 119.070 0.050 0.000 3.046 197 H HA 0.434 4.990 4.556 0.000 0.000 0.262 197 H C 0.397 175.815 175.328 0.151 0.000 1.044 197 H CA -0.033 56.038 56.048 0.038 0.000 1.209 197 H CB 0.366 30.171 29.762 0.071 0.000 1.507 197 H HN 0.187 nan 8.280 nan 0.000 0.507 198 S N 0.409 116.284 115.700 0.290 0.000 2.747 198 S HA 0.285 4.755 4.470 0.000 0.000 0.300 198 S C 0.295 175.068 174.600 0.287 0.000 1.121 198 S CA -0.782 57.599 58.200 0.302 0.000 0.995 198 S CB 2.231 65.560 63.200 0.215 0.000 1.113 198 S HN 0.190 nan 8.310 nan 0.000 0.547 199 E N 0.610 120.941 120.200 0.218 0.000 2.374 199 E HA 0.296 4.646 4.350 0.000 0.000 0.260 199 E C -0.515 176.108 176.600 0.039 0.000 1.101 199 E CA -0.515 55.940 56.400 0.092 0.000 0.907 199 E CB 0.542 30.303 29.700 0.101 0.000 1.014 199 E HN 0.240 nan 8.360 nan 0.000 0.427 200 V N 1.230 121.125 119.914 -0.032 0.000 3.032 200 V HA 0.266 4.386 4.120 0.000 0.000 0.307 200 V C 0.809 176.910 176.094 0.012 0.000 1.097 200 V CA 0.928 63.214 62.300 -0.024 0.000 1.191 200 V CB 0.846 32.642 31.823 -0.046 0.000 0.964 200 V HN 0.853 nan 8.190 nan 0.000 0.494 201 G N 2.084 110.892 108.800 0.012 0.000 2.782 201 G HA2 0.646 4.606 3.960 0.000 0.000 0.304 201 G HA3 0.646 4.606 3.960 0.000 0.000 0.304 201 G C -1.478 173.435 174.900 0.022 0.000 1.315 201 G CA -0.244 44.871 45.100 0.026 0.000 0.791 201 G HN 0.746 nan 8.290 nan 0.000 0.519 202 D N -1.366 119.050 120.400 0.028 0.000 2.595 202 D HA 0.552 5.192 4.640 0.000 0.000 0.268 202 D C 1.622 177.942 176.300 0.033 0.000 1.181 202 D CA 0.178 54.198 54.000 0.032 0.000 1.085 202 D CB 0.673 41.492 40.800 0.031 0.000 1.186 202 D HN 0.610 nan 8.370 nan 0.000 0.621 203 A N -0.278 122.567 122.820 0.041 0.000 2.084 203 A HA -0.190 4.130 4.320 0.000 0.000 0.221 203 A C 1.978 179.576 177.584 0.024 0.000 1.161 203 A CA 2.389 54.449 52.037 0.039 0.000 0.653 203 A CB -1.465 17.558 19.000 0.039 0.000 0.802 203 A HN 0.608 nan 8.150 nan 0.000 0.457 204 S N 0.026 115.738 115.700 0.020 0.000 2.440 204 S HA -0.113 4.357 4.470 0.000 0.000 0.238 204 S C 1.650 176.251 174.600 0.002 0.000 1.010 204 S CA 1.396 59.604 58.200 0.014 0.000 0.972 204 S CB -0.717 62.495 63.200 0.021 0.000 0.774 204 S HN 0.532 nan 8.310 nan 0.000 0.501 205 L N 0.334 121.554 121.223 -0.006 0.000 2.291 205 L HA 0.054 4.394 4.340 0.000 0.000 0.214 205 L C 2.341 179.193 176.870 -0.030 0.000 1.120 205 L CA 0.718 55.532 54.840 -0.044 0.000 0.799 205 L CB -0.608 41.416 42.059 -0.058 0.000 0.925 205 L HN 0.356 nan 8.230 nan 0.000 0.446 206 L N -0.218 121.009 121.223 0.008 0.000 2.109 206 L HA -0.180 4.161 4.340 0.000 0.000 0.207 206 L C 2.651 179.531 176.870 0.016 0.000 1.086 206 L CA 0.887 55.751 54.840 0.039 0.000 0.760 206 L CB -0.433 41.656 42.059 0.050 0.000 0.910 206 L HN 0.161 nan 8.230 nan 0.000 0.437 207 K N 1.092 121.492 120.400 -0.001 0.000 2.025 207 K HA -0.114 4.206 4.320 0.000 0.000 0.207 207 K C 1.971 178.550 176.600 -0.035 0.000 1.049 207 K CA 1.515 57.795 56.287 -0.011 0.000 0.933 207 K CB -0.423 32.073 32.500 -0.008 0.000 0.714 207 K HN 0.141 nan 8.250 nan 0.000 0.438 208 L N 0.250 121.446 121.223 -0.044 0.000 2.083 208 L HA -0.173 4.167 4.340 0.000 0.000 0.209 208 L C 2.218 179.012 176.870 -0.126 0.000 1.083 208 L CA 1.686 56.485 54.840 -0.068 0.000 0.752 208 L CB -0.766 41.255 42.059 -0.064 0.000 0.899 208 L HN 0.257 nan 8.230 nan 0.000 0.433 209 T N 0.255 114.726 114.554 -0.138 0.000 2.708 209 T HA -0.191 4.159 4.350 0.000 0.000 0.266 209 T C 1.843 176.389 174.700 -0.256 0.000 1.037 209 T CA 1.385 63.354 62.100 -0.219 0.000 1.146 209 T CB -0.271 68.514 68.868 -0.139 0.000 0.865 209 T HN 0.132 nan 8.240 nan 0.000 0.435 210 L N 1.669 122.813 121.223 -0.132 0.000 2.013 210 L HA -0.134 4.206 4.340 0.000 0.000 0.212 210 L C 2.273 179.058 176.870 -0.141 0.000 1.073 210 L CA 1.879 56.657 54.840 -0.104 0.000 0.753 210 L CB -0.756 41.289 42.059 -0.024 0.000 0.890 210 L HN 0.308 nan 8.230 nan 0.000 0.432 211 E N -1.107 119.022 120.200 -0.118 0.000 2.085 211 E HA -0.253 4.097 4.350 0.000 0.000 0.194 211 E C 2.139 178.647 176.600 -0.152 0.000 0.994 211 E CA 1.280 57.615 56.400 -0.107 0.000 0.801 211 E CB -0.208 29.448 29.700 -0.075 0.000 0.743 211 E HN 0.596 nan 8.360 nan 0.000 0.453 212 Q N 0.184 119.855 119.800 -0.214 0.000 2.079 212 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 212 Q C 2.260 178.045 176.000 -0.359 0.000 0.974 212 Q CA 1.336 56.978 55.803 -0.269 0.000 0.840 212 Q CB -0.347 28.199 28.738 -0.321 0.000 0.898 212 Q HN 0.261 nan 8.270 nan 0.000 0.430 213 A N 1.024 123.551 122.820 -0.488 0.000 1.877 213 A HA -0.160 4.160 4.320 0.000 0.000 0.216 213 A C 2.353 179.796 177.584 -0.234 0.000 1.186 213 A CA 2.194 53.910 52.037 -0.535 0.000 0.620 213 A CB -1.039 17.586 19.000 -0.624 0.000 0.822 213 A HN 0.301 nan 8.150 nan 0.000 0.443 214 V N -1.000 118.818 119.914 -0.160 0.000 2.343 214 V HA -0.267 3.853 4.120 0.000 0.000 0.247 214 V C 2.278 178.323 176.094 -0.081 0.000 1.051 214 V CA 2.644 64.893 62.300 -0.085 0.000 1.036 214 V CB -1.064 30.721 31.823 -0.063 0.000 0.654 214 V HN 0.606 nan 8.190 nan 0.000 0.451 215 K N 1.425 121.763 120.400 -0.103 0.000 2.097 215 K HA -0.052 4.268 4.320 0.000 0.000 0.206 215 K C 2.167 178.719 176.600 -0.080 0.000 1.049 215 K CA 1.785 58.023 56.287 -0.083 0.000 0.933 215 K CB -0.852 31.594 32.500 -0.089 0.000 0.717 215 K HN 0.567 nan 8.250 nan 0.000 0.442 216 G N 1.339 110.068 108.800 -0.117 0.000 2.408 216 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 216 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 216 G C 1.370 176.246 174.900 -0.040 0.000 1.150 216 G CA 0.626 45.670 45.100 -0.092 0.000 0.776 216 G HN 0.278 nan 8.290 nan 0.000 0.542 217 L N 1.417 122.618 121.223 -0.035 0.000 2.027 217 L HA 0.026 4.366 4.340 0.000 0.000 0.206 217 L C 2.238 179.106 176.870 -0.003 0.000 1.074 217 L CA 1.688 56.527 54.840 -0.001 0.000 0.745 217 L CB -0.655 41.408 42.059 0.007 0.000 0.898 217 L HN 0.106 nan 8.230 nan 0.000 0.433 218 N N -0.398 118.293 118.700 -0.015 0.000 2.244 218 N HA -0.195 4.546 4.740 0.000 0.000 0.183 218 N C 1.773 177.277 175.510 -0.010 0.000 1.016 218 N CA 1.102 54.145 53.050 -0.011 0.000 0.866 218 N CB -0.107 38.370 38.487 -0.017 0.000 0.980 218 N HN 0.425 nan 8.380 nan 0.000 0.430 219 E N 1.159 121.350 120.200 -0.015 0.000 2.106 219 E HA -0.107 4.243 4.350 0.000 0.000 0.192 219 E C 1.955 178.554 176.600 -0.002 0.000 0.984 219 E CA 1.314 57.707 56.400 -0.013 0.000 0.806 219 E CB -0.088 29.600 29.700 -0.020 0.000 0.750 219 E HN 0.376 nan 8.360 nan 0.000 0.458 220 S N 0.342 116.044 115.700 0.004 0.000 2.338 220 S HA -0.158 4.312 4.470 0.000 0.000 0.218 220 S C 1.157 175.764 174.600 0.011 0.000 1.032 220 S CA 0.888 59.096 58.200 0.013 0.000 0.999 220 S CB -0.638 62.576 63.200 0.023 0.000 0.905 220 S HN 0.316 nan 8.310 nan 0.000 0.439 221 K N 0.000 120.406 120.400 0.010 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.292 56.287 0.009 0.000 0.838 221 K CB 0.000 32.506 32.500 0.010 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543