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 1jjt_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSDS TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGCFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNESKK 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 0.000 174.578 174.600 -0.037 0.000 1.055 3 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 3 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 4 L N 3.917 125.118 121.223 -0.036 0.000 2.304 4 L HA 0.692 5.032 4.340 0.000 0.000 0.268 4 L C -1.897 174.921 176.870 -0.086 0.000 1.010 4 L CA -2.342 52.466 54.840 -0.054 0.000 0.813 4 L CB 0.905 42.954 42.059 -0.017 0.000 1.315 4 L HN 0.417 nan 8.230 nan 0.000 0.445 5 P HA 0.093 nan 4.420 nan 0.000 0.269 5 P C -1.308 175.938 177.300 -0.090 0.000 1.215 5 P CA -0.360 62.561 63.100 -0.297 0.000 0.780 5 P CB 0.291 31.497 31.700 -0.824 0.000 0.898 6 D N 0.494 120.871 120.400 -0.038 0.000 2.362 6 D HA 0.098 4.738 4.640 0.000 0.000 0.242 6 D C 0.247 176.663 176.300 0.192 0.000 1.132 6 D CA -0.293 53.746 54.000 0.064 0.000 0.907 6 D CB 0.245 41.063 40.800 0.030 0.000 1.195 6 D HN 0.203 nan 8.370 nan 0.000 0.429 7 L N 1.375 122.698 121.223 0.166 0.000 2.540 7 L HA 0.002 4.342 4.340 0.000 0.000 0.276 7 L C -0.124 176.811 176.870 0.109 0.000 1.212 7 L CA 0.596 55.529 54.840 0.155 0.000 0.893 7 L CB -0.064 42.034 42.059 0.065 0.000 1.138 7 L HN 0.195 nan 8.230 nan 0.000 0.491 8 K N 6.863 127.343 120.400 0.132 0.000 2.207 8 K HA 0.605 4.925 4.320 0.000 0.000 0.255 8 K C -1.060 175.538 176.600 -0.002 0.000 0.941 8 K CA -0.561 55.766 56.287 0.066 0.000 0.825 8 K CB 1.894 34.481 32.500 0.144 0.000 1.119 8 K HN 0.550 nan 8.250 nan 0.000 0.430 9 I N 3.115 123.607 120.570 -0.130 0.000 2.448 9 I HA 0.196 4.366 4.170 0.000 0.000 0.281 9 I C -0.868 175.180 176.117 -0.115 0.000 1.027 9 I CA -0.550 60.628 61.300 -0.203 0.000 1.111 9 I CB 1.591 39.177 38.000 -0.690 0.000 1.236 9 I HN 0.638 nan 8.210 nan 0.000 0.452 10 E N 5.017 125.257 120.200 0.066 0.000 2.340 10 E HA 0.417 4.768 4.350 0.000 0.000 0.273 10 E C -1.082 175.579 176.600 0.102 0.000 0.891 10 E CA -1.233 55.223 56.400 0.093 0.000 0.757 10 E CB 2.546 32.268 29.700 0.037 0.000 1.231 10 E HN 0.316 nan 8.360 nan 0.000 0.439 11 K N 1.702 122.086 120.400 -0.027 0.000 2.350 11 K HA 0.100 4.420 4.320 0.000 0.000 0.279 11 K C -0.030 176.415 176.600 -0.259 0.000 1.027 11 K CA -0.137 55.883 56.287 -0.445 0.000 0.969 11 K CB 0.566 32.830 32.500 -0.393 0.000 0.954 11 K HN 0.567 nan 8.250 nan 0.000 0.474 12 L N 2.596 123.641 121.223 -0.298 0.000 2.577 12 L HA 0.412 4.752 4.340 0.000 0.000 0.225 12 L C -0.541 176.240 176.870 -0.148 0.000 1.053 12 L CA 0.997 55.739 54.840 -0.163 0.000 0.866 12 L CB 0.410 42.395 42.059 -0.123 0.000 1.132 12 L HN 0.825 nan 8.230 nan 0.000 0.486 13 D N -1.264 119.019 120.400 -0.195 0.000 2.725 13 D HA 0.118 4.758 4.640 0.000 0.000 0.292 13 D C -1.438 174.765 176.300 -0.162 0.000 1.288 13 D CA -0.446 53.469 54.000 -0.141 0.000 0.784 13 D CB 1.452 42.190 40.800 -0.102 0.000 1.308 13 D HN -0.013 nan 8.370 nan 0.000 0.429 14 E N -0.030 120.114 120.200 -0.093 0.000 2.417 14 E HA 0.391 4.741 4.350 0.000 0.000 0.261 14 E C 1.003 177.584 176.600 -0.031 0.000 1.000 14 E CA 1.379 57.748 56.400 -0.053 0.000 0.919 14 E CB -0.030 29.661 29.700 -0.015 0.000 0.955 14 E HN 0.654 nan 8.360 nan 0.000 0.455 15 G N 2.737 111.554 108.800 0.028 0.000 2.184 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 15 G C -0.100 174.861 174.900 0.101 0.000 0.975 15 G CA 0.296 45.460 45.100 0.106 0.000 0.642 15 G HN 0.613 nan 8.290 nan 0.000 0.536 16 V N 0.403 120.283 119.914 -0.057 0.000 2.531 16 V HA 0.702 4.823 4.120 0.000 0.000 0.301 16 V C -0.687 175.288 176.094 -0.198 0.000 1.034 16 V CA -1.120 61.158 62.300 -0.037 0.000 0.865 16 V CB 1.523 33.299 31.823 -0.079 0.000 0.995 16 V HN 0.237 nan 8.190 nan 0.000 0.424 17 Y N 2.460 122.776 120.300 0.026 0.000 2.485 17 Y HA 0.655 5.205 4.550 0.000 0.000 0.345 17 Y C 0.054 175.955 175.900 0.001 0.000 0.998 17 Y CA -1.029 57.106 58.100 0.059 0.000 1.059 17 Y CB 2.166 40.749 38.460 0.205 0.000 1.234 17 Y HN 0.363 nan 8.280 nan 0.000 0.461 18 V N 3.259 123.232 119.914 0.098 0.000 2.407 18 V HA 0.246 4.366 4.120 0.000 0.000 0.278 18 V C -0.579 175.551 176.094 0.060 0.000 1.037 18 V CA -0.774 61.527 62.300 0.003 0.000 0.900 18 V CB 0.316 32.116 31.823 -0.038 0.000 0.983 18 V HN 0.842 nan 8.190 nan 0.000 0.459 19 H N 1.133 120.228 119.070 0.042 0.000 2.457 19 H HA 0.779 5.335 4.556 0.000 0.000 0.335 19 H C -0.540 174.797 175.328 0.016 0.000 1.115 19 H CA -0.735 55.323 56.048 0.016 0.000 1.219 19 H CB 1.296 31.051 29.762 -0.011 0.000 1.471 19 H HN 0.460 nan 8.280 nan 0.000 0.491 20 T N 3.244 117.858 114.554 0.100 0.000 2.809 20 T HA 0.462 4.813 4.350 0.000 0.000 0.284 20 T C -0.488 174.125 174.700 -0.144 0.000 0.992 20 T CA -0.908 61.148 62.100 -0.073 0.000 0.957 20 T CB 0.823 69.664 68.868 -0.046 0.000 0.942 20 T HN 0.849 nan 8.240 nan 0.000 0.439 21 S N 2.105 117.676 115.700 -0.216 0.000 2.689 21 S HA 0.907 5.377 4.470 0.000 0.000 0.306 21 S C -1.148 173.321 174.600 -0.217 0.000 1.104 21 S CA -0.911 57.273 58.200 -0.026 0.000 0.973 21 S CB 1.160 64.488 63.200 0.212 0.000 1.121 21 S HN 0.463 nan 8.310 nan 0.000 0.523 22 F N -0.052 120.031 119.950 0.221 0.000 2.569 22 F HA 0.723 5.250 4.527 0.000 0.000 0.312 22 F C -0.083 175.544 175.800 -0.290 0.000 1.109 22 F CA -0.479 57.553 58.000 0.053 0.000 0.919 22 F CB 2.245 41.252 39.000 0.011 0.000 1.211 22 F HN 0.596 nan 8.300 nan 0.000 0.446 23 E N 1.482 121.382 120.200 -0.499 0.000 2.314 23 E HA 0.305 4.655 4.350 0.000 0.000 0.272 23 E C -1.434 174.975 176.600 -0.319 0.000 0.884 23 E CA -0.907 55.054 56.400 -0.733 0.000 0.753 23 E CB 1.835 30.408 29.700 -1.877 0.000 1.213 23 E HN 0.543 nan 8.360 nan 0.000 0.432 24 E N 2.842 122.928 120.200 -0.189 0.000 1.941 24 E HA 0.457 4.807 4.350 0.000 0.000 0.275 24 E C -1.430 175.135 176.600 -0.058 0.000 1.113 24 E CA -0.387 55.967 56.400 -0.077 0.000 0.878 24 E CB 0.485 30.153 29.700 -0.054 0.000 1.070 24 E HN 0.166 nan 8.360 nan 0.000 0.399 25 V N 6.106 126.025 119.914 0.009 0.000 2.735 25 V HA 0.329 4.449 4.120 0.000 0.000 0.310 25 V C 0.589 176.734 176.094 0.085 0.000 1.061 25 V CA -0.078 62.258 62.300 0.060 0.000 0.913 25 V CB 1.395 33.299 31.823 0.135 0.000 1.005 25 V HN 1.150 nan 8.190 nan 0.000 0.428 26 N N 3.385 122.073 118.700 -0.019 0.000 1.109 26 N HA -0.293 4.447 4.740 0.000 0.000 0.118 26 N C 1.000 176.385 175.510 -0.208 0.000 0.684 26 N CA 1.668 54.609 53.050 -0.181 0.000 0.843 26 N CB -1.120 37.076 38.487 -0.486 0.000 1.169 26 N HN 0.927 nan 8.380 nan 0.000 0.616 27 G N -2.340 106.196 108.800 -0.440 0.000 3.337 27 G HA2 0.167 4.127 3.960 0.000 0.000 0.246 27 G HA3 0.167 4.127 3.960 0.000 0.000 0.246 27 G C 0.259 175.011 174.900 -0.247 0.000 1.131 27 G CA -0.029 44.862 45.100 -0.349 0.000 0.773 27 G HN 0.589 nan 8.290 nan 0.000 0.544 28 W N 1.036 122.325 121.300 -0.018 0.000 3.239 28 W HA 0.369 5.030 4.660 0.000 0.000 0.348 28 W C 1.356 177.865 176.519 -0.017 0.000 1.183 28 W CA -0.324 57.010 57.345 -0.018 0.000 1.819 28 W CB -0.330 29.114 29.460 -0.026 0.000 1.091 28 W HN 0.356 nan 8.180 nan 0.000 0.629 29 G N 0.981 109.866 108.800 0.141 0.000 2.601 29 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 29 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 29 G C -0.411 174.544 174.900 0.091 0.000 1.289 29 G CA -0.257 44.894 45.100 0.085 0.000 0.920 29 G HN -0.095 nan 8.290 nan 0.000 0.571 30 V N 0.306 120.260 119.914 0.067 0.000 2.555 30 V HA 0.418 4.538 4.120 0.000 0.000 0.286 30 V C 0.818 176.987 176.094 0.124 0.000 1.044 30 V CA -0.133 62.209 62.300 0.071 0.000 1.026 30 V CB 1.181 33.037 31.823 0.056 0.000 0.981 30 V HN 0.855 nan 8.190 nan 0.000 0.480 31 V N 7.943 127.931 119.914 0.122 0.000 2.357 31 V HA 0.370 4.490 4.120 0.000 0.000 0.284 31 V C -2.126 174.099 176.094 0.218 0.000 1.018 31 V CA -1.808 60.578 62.300 0.143 0.000 0.841 31 V CB 1.673 33.571 31.823 0.123 0.000 0.991 31 V HN 0.749 nan 8.190 nan 0.000 0.437 32 P HA 0.367 nan 4.420 nan 0.000 0.275 32 P C -1.037 176.194 177.300 -0.115 0.000 1.227 32 P CA -0.609 62.364 63.100 -0.213 0.000 0.781 32 P CB 1.356 32.946 31.700 -0.184 0.000 0.906 33 K N 2.334 122.539 120.400 -0.325 0.000 2.507 33 K HA 0.392 4.712 4.320 0.000 0.000 0.252 33 K C -1.341 174.975 176.600 -0.474 0.000 0.943 33 K CA -0.558 55.520 56.287 -0.349 0.000 0.808 33 K CB 0.515 32.792 32.500 -0.373 0.000 1.142 33 K HN 0.480 nan 8.250 nan 0.000 0.426 34 H N 1.087 120.039 119.070 -0.198 0.000 2.463 34 H HA 0.723 5.279 4.556 0.000 0.000 0.332 34 H C 0.331 175.555 175.328 -0.174 0.000 1.127 34 H CA -0.491 55.447 56.048 -0.182 0.000 1.238 34 H CB 2.085 31.786 29.762 -0.101 0.000 1.478 34 H HN 0.791 nan 8.280 nan 0.000 0.499 35 G N 1.171 109.698 108.800 -0.455 0.000 2.766 35 G HA2 0.572 4.533 3.960 0.000 0.000 0.288 35 G HA3 0.572 4.533 3.960 0.000 0.000 0.288 35 G C -1.479 172.875 174.900 -0.910 0.000 1.408 35 G CA -0.891 43.744 45.100 -0.775 0.000 0.852 35 G HN 0.448 nan 8.290 nan 0.000 0.487 36 L N -0.564 120.266 121.223 -0.655 0.000 2.319 36 L HA 0.721 5.062 4.340 0.000 0.000 0.267 36 L C -0.686 176.167 176.870 -0.029 0.000 1.011 36 L CA -1.212 53.459 54.840 -0.281 0.000 0.818 36 L CB 2.323 44.222 42.059 -0.268 0.000 1.316 36 L HN 0.202 nan 8.230 nan 0.000 0.432 37 V N 2.149 122.081 119.914 0.030 0.000 2.407 37 V HA 0.359 4.479 4.120 0.000 0.000 0.291 37 V C -0.323 175.749 176.094 -0.037 0.000 1.018 37 V CA -0.581 61.664 62.300 -0.092 0.000 0.842 37 V CB 2.100 33.668 31.823 -0.426 0.000 0.996 37 V HN 0.382 nan 8.190 nan 0.000 0.426 38 V N 6.463 126.353 119.914 -0.039 0.000 2.370 38 V HA 0.431 4.551 4.120 0.000 0.000 0.283 38 V C 0.052 176.177 176.094 0.051 0.000 1.023 38 V CA -0.519 61.790 62.300 0.014 0.000 0.857 38 V CB 1.676 33.486 31.823 -0.021 0.000 0.985 38 V HN 0.631 nan 8.190 nan 0.000 0.443 39 L N 5.387 126.648 121.223 0.063 0.000 2.331 39 L HA 0.444 4.784 4.340 0.000 0.000 0.278 39 L C -0.350 176.599 176.870 0.130 0.000 1.106 39 L CA -0.314 54.572 54.840 0.077 0.000 0.824 39 L CB 1.397 43.497 42.059 0.069 0.000 1.142 39 L HN 0.382 nan 8.230 nan 0.000 0.443 40 V N 4.944 124.975 119.914 0.195 0.000 2.320 40 V HA 0.246 4.366 4.120 0.000 0.000 0.268 40 V C 0.309 176.517 176.094 0.190 0.000 1.021 40 V CA -0.533 61.878 62.300 0.186 0.000 0.813 40 V CB 0.308 32.287 31.823 0.260 0.000 1.054 40 V HN 0.947 nan 8.190 nan 0.000 0.444 41 N N 3.390 122.189 118.700 0.166 0.000 1.758 41 N HA -0.346 4.395 4.740 0.000 0.000 0.152 41 N C 1.431 177.077 175.510 0.227 0.000 0.558 41 N CA 2.289 55.436 53.050 0.161 0.000 1.229 41 N CB -0.942 37.609 38.487 0.106 0.000 1.337 41 N HN 0.746 nan 8.380 nan 0.000 0.432 42 A N 1.993 124.905 122.820 0.154 0.000 2.275 42 A HA 0.159 4.479 4.320 0.000 0.000 0.212 42 A C 0.290 177.998 177.584 0.206 0.000 1.201 42 A CA 0.397 52.497 52.037 0.104 0.000 0.843 42 A CB -0.073 18.925 19.000 -0.003 0.000 0.873 42 A HN 0.539 nan 8.150 nan 0.000 0.492 43 E N -0.410 119.932 120.200 0.236 0.000 2.222 43 E HA 0.677 5.027 4.350 0.000 0.000 0.272 43 E C -0.569 176.136 176.600 0.176 0.000 0.982 43 E CA -0.687 55.810 56.400 0.163 0.000 0.842 43 E CB 1.603 31.374 29.700 0.118 0.000 1.144 43 E HN 0.206 nan 8.360 nan 0.000 0.397 44 A N 2.172 124.992 122.820 -0.001 0.000 2.343 44 A HA 0.555 4.875 4.320 0.000 0.000 0.308 44 A C -1.726 175.724 177.584 -0.224 0.000 1.092 44 A CA -0.598 51.380 52.037 -0.098 0.000 0.751 44 A CB 0.461 19.333 19.000 -0.213 0.000 1.203 44 A HN 0.540 nan 8.150 nan 0.000 0.452 45 Y N 1.814 122.047 120.300 -0.112 0.000 2.377 45 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 45 Y C 0.159 175.988 175.900 -0.118 0.000 1.011 45 Y CA -0.690 57.361 58.100 -0.082 0.000 1.093 45 Y CB 1.736 40.155 38.460 -0.068 0.000 1.201 45 Y HN 0.530 nan 8.280 nan 0.000 0.455 46 L N 5.095 126.342 121.223 0.040 0.000 2.290 46 L HA 0.328 4.668 4.340 0.000 0.000 0.284 46 L C -0.663 176.220 176.870 0.022 0.000 1.078 46 L CA -0.640 54.203 54.840 0.005 0.000 0.815 46 L CB 0.530 42.581 42.059 -0.013 0.000 1.162 46 L HN 0.456 nan 8.230 nan 0.000 0.435 47 I N 3.027 123.562 120.570 -0.058 0.000 2.287 47 I HA 0.307 4.478 4.170 0.000 0.000 0.290 47 I C -0.251 175.700 176.117 -0.276 0.000 1.069 47 I CA -0.177 60.988 61.300 -0.225 0.000 1.237 47 I CB -0.256 37.454 38.000 -0.484 0.000 1.418 47 I HN 0.570 nan 8.210 nan 0.000 0.481 48 D N 2.397 122.735 120.400 -0.103 0.000 10.847 48 D HA -0.144 4.496 4.640 0.000 0.000 0.350 48 D C 0.256 176.611 176.300 0.092 0.000 3.129 48 D CA 0.821 54.826 54.000 0.008 0.000 2.659 48 D CB 0.215 41.002 40.800 -0.021 0.000 1.194 48 D HN 0.758 nan 8.370 nan 0.000 0.939 49 T N -1.558 113.037 114.554 0.069 0.000 2.928 49 T HA 0.737 5.087 4.350 0.000 0.000 0.284 49 T C -2.514 172.200 174.700 0.023 0.000 1.008 49 T CA -1.610 60.502 62.100 0.020 0.000 1.057 49 T CB 1.896 70.778 68.868 0.023 0.000 1.018 49 T HN 0.033 nan 8.240 nan 0.000 0.493 50 P HA 0.107 nan 4.420 nan 0.000 0.272 50 P C 0.451 177.760 177.300 0.016 0.000 1.243 50 P CA -0.316 62.786 63.100 0.004 0.000 0.803 50 P CB 0.190 31.884 31.700 -0.010 0.000 0.974 51 F N -1.360 118.613 119.950 0.038 0.000 2.216 51 F HA -0.091 4.436 4.527 0.000 0.000 0.300 51 F C 1.632 177.451 175.800 0.032 0.000 1.085 51 F CA 1.609 59.636 58.000 0.046 0.000 1.326 51 F CB -0.582 38.447 39.000 0.049 0.000 1.027 51 F HN 0.261 nan 8.300 nan 0.000 0.497 52 T N -4.403 110.264 114.554 0.187 0.000 2.901 52 T HA 0.707 5.057 4.350 0.000 0.000 0.293 52 T C 0.837 175.538 174.700 0.003 0.000 1.084 52 T CA -0.472 61.688 62.100 0.101 0.000 1.008 52 T CB 1.670 70.588 68.868 0.084 0.000 1.170 52 T HN -0.056 nan 8.240 nan 0.000 0.509 53 A N 1.192 124.010 122.820 -0.002 0.000 1.883 53 A HA -0.060 4.260 4.320 0.000 0.000 0.217 53 A C 2.234 179.626 177.584 -0.320 0.000 1.186 53 A CA 2.164 54.144 52.037 -0.095 0.000 0.624 53 A CB -0.981 18.053 19.000 0.056 0.000 0.822 53 A HN 0.976 nan 8.150 nan 0.000 0.444 54 K N -0.834 119.463 120.400 -0.173 0.000 2.057 54 K HA -0.198 4.122 4.320 0.000 0.000 0.207 54 K C 1.275 177.755 176.600 -0.199 0.000 1.049 54 K CA 1.757 57.935 56.287 -0.182 0.000 0.931 54 K CB -0.166 32.293 32.500 -0.068 0.000 0.714 54 K HN 0.369 nan 8.250 nan 0.000 0.440 55 D N -0.339 119.984 120.400 -0.128 0.000 2.194 55 D HA -0.065 4.576 4.640 0.000 0.000 0.204 55 D C 1.660 177.848 176.300 -0.188 0.000 0.964 55 D CA 1.044 54.983 54.000 -0.102 0.000 0.846 55 D CB -0.082 40.715 40.800 -0.005 0.000 0.962 55 D HN 0.234 nan 8.370 nan 0.000 0.490 56 T N 0.592 114.991 114.554 -0.259 0.000 2.746 56 T HA -0.173 4.177 4.350 0.000 0.000 0.267 56 T C 1.788 176.155 174.700 -0.555 0.000 1.039 56 T CA 1.299 63.204 62.100 -0.324 0.000 1.142 56 T CB -0.081 68.642 68.868 -0.242 0.000 0.866 56 T HN 0.307 nan 8.240 nan 0.000 0.444 57 E N 0.889 120.525 120.200 -0.939 0.000 2.106 57 E HA -0.141 4.209 4.350 0.000 0.000 0.192 57 E C 2.088 178.471 176.600 -0.362 0.000 0.984 57 E CA 0.992 56.749 56.400 -1.071 0.000 0.806 57 E CB 0.027 29.082 29.700 -1.075 0.000 0.750 57 E HN 0.384 nan 8.360 nan 0.000 0.458 58 K N 0.136 120.393 120.400 -0.237 0.000 2.057 58 K HA -0.136 4.184 4.320 0.000 0.000 0.206 58 K C 2.179 178.789 176.600 0.016 0.000 1.050 58 K CA 0.963 57.211 56.287 -0.066 0.000 0.935 58 K CB -0.158 32.317 32.500 -0.041 0.000 0.715 58 K HN 0.116 nan 8.250 nan 0.000 0.439 59 L N 0.880 122.081 121.223 -0.036 0.000 2.012 59 L HA -0.170 4.171 4.340 0.000 0.000 0.210 59 L C 1.963 178.960 176.870 0.212 0.000 1.073 59 L CA 1.600 56.470 54.840 0.050 0.000 0.748 59 L CB -0.454 41.531 42.059 -0.125 0.000 0.891 59 L HN -0.084 nan 8.230 nan 0.000 0.431 60 V N -0.675 119.300 119.914 0.102 0.000 2.358 60 V HA -0.276 3.844 4.120 0.000 0.000 0.246 60 V C 2.454 178.696 176.094 0.247 0.000 1.047 60 V CA 2.147 64.566 62.300 0.198 0.000 1.035 60 V CB -0.789 31.166 31.823 0.221 0.000 0.658 60 V HN 0.565 nan 8.190 nan 0.000 0.452 61 T N -1.586 113.079 114.554 0.184 0.000 2.881 61 T HA -0.255 4.095 4.350 0.000 0.000 0.270 61 T C 1.393 176.190 174.700 0.163 0.000 1.068 61 T CA 1.736 63.932 62.100 0.160 0.000 1.131 61 T CB -0.343 68.594 68.868 0.116 0.000 0.871 61 T HN 0.740 nan 8.240 nan 0.000 0.479 62 W N 0.279 121.593 121.300 0.022 0.000 2.436 62 W HA 0.110 4.771 4.660 0.001 0.000 0.284 62 W C 1.325 177.734 176.519 -0.184 0.000 1.225 62 W CA 0.529 57.817 57.345 -0.095 0.000 1.271 62 W CB -0.185 29.182 29.460 -0.155 0.000 1.114 62 W HN 0.176 nan 8.180 nan 0.000 0.559 63 F N -1.311 118.771 119.950 0.220 0.000 2.262 63 F HA -0.067 4.460 4.527 0.000 0.000 0.292 63 F C 2.205 178.066 175.800 0.102 0.000 1.081 63 F CA 1.077 59.151 58.000 0.124 0.000 1.355 63 F CB -1.002 38.082 39.000 0.140 0.000 1.069 63 F HN -0.389 nan 8.300 nan 0.000 0.506 64 V N 1.046 121.112 119.914 0.253 0.000 2.255 64 V HA -0.333 3.787 4.120 0.000 0.000 0.247 64 V C 2.280 178.397 176.094 0.038 0.000 1.051 64 V CA 2.409 64.794 62.300 0.142 0.000 1.018 64 V CB -0.864 31.033 31.823 0.124 0.000 0.641 64 V HN 0.472 nan 8.190 nan 0.000 0.445 65 E N 0.318 120.503 120.200 -0.024 0.000 2.472 65 E HA -0.206 4.144 4.350 0.000 0.000 0.200 65 E C 1.895 178.399 176.600 -0.161 0.000 1.046 65 E CA 1.028 57.371 56.400 -0.094 0.000 0.871 65 E CB -0.209 29.420 29.700 -0.118 0.000 0.806 65 E HN 0.531 nan 8.360 nan 0.000 0.533 66 R N -0.503 119.893 120.500 -0.173 0.000 2.427 66 R HA 0.208 4.548 4.340 0.000 0.000 0.262 66 R C 0.785 177.003 176.300 -0.136 0.000 0.943 66 R CA 0.465 56.463 56.100 -0.169 0.000 1.081 66 R CB 0.870 31.025 30.300 -0.242 0.000 1.166 66 R HN 0.358 nan 8.270 nan 0.000 0.534 67 G N -0.177 108.546 108.800 -0.129 0.000 2.176 67 G HA2 -0.292 3.668 3.960 0.000 0.000 0.232 67 G HA3 -0.292 3.668 3.960 0.000 0.000 0.232 67 G C -0.417 174.292 174.900 -0.317 0.000 0.986 67 G CA -0.440 44.518 45.100 -0.236 0.000 0.643 67 G HN 0.279 nan 8.290 nan 0.000 0.522 68 Y N 1.604 121.922 120.300 0.029 0.000 2.404 68 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 68 Y C 0.974 176.910 175.900 0.059 0.000 0.970 68 Y CA -0.525 57.619 58.100 0.074 0.000 1.180 68 Y CB 0.985 39.555 38.460 0.182 0.000 1.138 68 Y HN -0.037 nan 8.280 nan 0.000 0.510 69 K N 3.796 124.268 120.400 0.120 0.000 2.322 69 K HA 0.222 4.542 4.320 0.000 0.000 0.283 69 K C -0.569 176.051 176.600 0.033 0.000 1.042 69 K CA -0.609 55.717 56.287 0.065 0.000 0.958 69 K CB 0.672 33.183 32.500 0.018 0.000 0.984 69 K HN 0.483 nan 8.250 nan 0.000 0.473 70 I N 4.951 125.533 120.570 0.020 0.000 2.406 70 I HA -0.028 4.142 4.170 0.000 0.000 0.293 70 I C 1.458 177.497 176.117 -0.131 0.000 1.101 70 I CA 0.373 61.640 61.300 -0.055 0.000 1.334 70 I CB 0.296 38.303 38.000 0.012 0.000 1.421 70 I HN 0.507 nan 8.210 nan 0.000 0.513 71 K N 3.776 123.980 120.400 -0.326 0.000 2.228 71 K HA 0.130 4.450 4.320 0.000 0.000 0.202 71 K C 0.848 177.290 176.600 -0.263 0.000 1.051 71 K CA 0.450 56.515 56.287 -0.371 0.000 0.960 71 K CB 0.494 32.568 32.500 -0.710 0.000 0.743 71 K HN 0.865 nan 8.250 nan 0.000 0.458 72 G N -0.186 108.453 108.800 -0.269 0.000 2.338 72 G HA2 0.191 4.151 3.960 0.000 0.000 0.295 72 G HA3 0.191 4.151 3.960 0.000 0.000 0.295 72 G C -1.548 173.446 174.900 0.157 0.000 1.461 72 G CA -0.520 44.632 45.100 0.086 0.000 0.817 72 G HN 0.059 nan 8.290 nan 0.000 0.556 73 S N -0.594 115.279 115.700 0.289 0.000 2.569 73 S HA 0.826 5.296 4.470 0.000 0.000 0.280 73 S C -0.923 173.873 174.600 0.325 0.000 1.111 73 S CA -0.847 57.495 58.200 0.237 0.000 0.887 73 S CB 2.236 65.532 63.200 0.160 0.000 1.095 73 S HN 1.345 nan 8.310 nan 0.000 0.476 74 I N 1.785 122.489 120.570 0.223 0.000 2.498 74 I HA 0.532 4.702 4.170 0.000 0.000 0.290 74 I C -1.111 175.120 176.117 0.189 0.000 1.032 74 I CA -0.376 61.074 61.300 0.250 0.000 1.073 74 I CB 2.162 40.272 38.000 0.183 0.000 1.251 74 I HN 0.838 nan 8.210 nan 0.000 0.426 75 S N 4.267 120.099 115.700 0.220 0.000 2.451 75 S HA 0.212 4.682 4.470 0.000 0.000 0.301 75 S C 0.936 175.679 174.600 0.238 0.000 1.116 75 S CA -0.515 57.799 58.200 0.191 0.000 1.093 75 S CB 1.681 64.976 63.200 0.158 0.000 1.017 75 S HN 0.743 nan 8.310 nan 0.000 0.482 76 S N 1.561 117.429 115.700 0.280 0.000 2.522 76 S HA 0.020 4.490 4.470 0.000 0.000 0.227 76 S C 0.510 175.312 174.600 0.336 0.000 0.986 76 S CA 0.374 58.755 58.200 0.302 0.000 0.929 76 S CB -0.380 63.026 63.200 0.344 0.000 0.769 76 S HN 0.936 nan 8.310 nan 0.000 0.529 77 H N -1.184 117.961 119.070 0.126 0.000 2.904 77 H HA 0.217 4.773 4.556 0.000 0.000 0.290 77 H C -0.031 175.358 175.328 0.103 0.000 1.437 77 H CA -0.825 55.284 56.048 0.102 0.000 1.147 77 H CB -0.406 29.391 29.762 0.057 0.000 1.824 77 H HN 0.092 nan 8.280 nan 0.000 0.505 78 F N -0.108 119.687 119.950 -0.258 0.000 2.615 78 F HA 0.312 4.839 4.527 0.000 0.000 0.297 78 F C 0.653 176.309 175.800 -0.240 0.000 1.124 78 F CA -0.172 57.704 58.000 -0.207 0.000 1.451 78 F CB -0.904 38.017 39.000 -0.130 0.000 1.103 78 F HN 0.459 nan 8.300 nan 0.000 0.569 79 H N 0.601 118.927 119.070 -1.240 0.000 2.948 79 H HA 0.019 4.575 4.556 0.000 0.000 0.351 79 H C 1.315 176.425 175.328 -0.364 0.000 1.079 79 H CA 0.088 55.635 56.048 -0.835 0.000 1.407 79 H CB 0.889 30.232 29.762 -0.699 0.000 1.373 79 H HN 0.142 nan 8.280 nan 0.000 0.605 80 S N 1.231 116.920 115.700 -0.019 0.000 2.465 80 S HA -0.164 4.306 4.470 0.000 0.000 0.241 80 S C 1.433 176.042 174.600 0.015 0.000 1.000 80 S CA 1.295 59.521 58.200 0.044 0.000 0.964 80 S CB -0.160 63.111 63.200 0.118 0.000 0.763 80 S HN 0.727 nan 8.310 nan 0.000 0.512 81 D N 0.581 120.960 120.400 -0.035 0.000 2.371 81 D HA 0.036 4.676 4.640 0.000 0.000 0.221 81 D C 1.149 177.346 176.300 -0.172 0.000 0.986 81 D CA 0.523 54.314 54.000 -0.349 0.000 0.899 81 D CB -0.227 40.340 40.800 -0.387 0.000 0.902 81 D HN 0.290 nan 8.370 nan 0.000 0.530 82 S N -1.108 114.589 115.700 -0.004 0.000 2.554 82 S HA 0.026 4.496 4.470 0.000 0.000 0.227 82 S C 1.490 176.125 174.600 0.058 0.000 1.050 82 S CA 0.468 58.713 58.200 0.075 0.000 0.927 82 S CB 0.663 64.011 63.200 0.247 0.000 0.859 82 S HN 0.538 nan 8.310 nan 0.000 0.494 83 T N -1.329 113.245 114.554 0.034 0.000 3.084 83 T HA 0.271 4.621 4.350 0.000 0.000 0.270 83 T C 1.699 176.442 174.700 0.071 0.000 1.008 83 T CA 0.436 62.573 62.100 0.061 0.000 0.900 83 T CB 0.361 69.268 68.868 0.065 0.000 1.084 83 T HN 0.208 nan 8.240 nan 0.000 0.538 84 G N 1.424 110.263 108.800 0.065 0.000 2.498 84 G HA2 0.144 4.104 3.960 0.000 0.000 0.219 84 G HA3 0.144 4.104 3.960 0.000 0.000 0.219 84 G C 1.276 176.237 174.900 0.101 0.000 1.119 84 G CA 0.460 45.617 45.100 0.095 0.000 0.766 84 G HN 0.648 nan 8.290 nan 0.000 0.552 85 G N -0.148 108.707 108.800 0.092 0.000 3.233 85 G HA2 0.268 4.228 3.960 0.000 0.000 0.234 85 G HA3 0.268 4.228 3.960 0.000 0.000 0.234 85 G C 1.364 176.368 174.900 0.173 0.000 1.137 85 G CA -0.250 44.923 45.100 0.122 0.000 0.763 85 G HN 0.388 nan 8.290 nan 0.000 0.549 86 I N 0.289 120.939 120.570 0.134 0.000 2.202 86 I HA -0.147 4.023 4.170 0.000 0.000 0.242 86 I C 2.568 178.757 176.117 0.121 0.000 1.091 86 I CA 1.369 62.740 61.300 0.120 0.000 1.368 86 I CB 0.035 38.088 38.000 0.087 0.000 1.058 86 I HN 0.292 nan 8.210 nan 0.000 0.410 87 E N 0.429 120.702 120.200 0.122 0.000 2.049 87 E HA -0.323 4.027 4.350 0.000 0.000 0.198 87 E C 2.119 178.797 176.600 0.130 0.000 1.007 87 E CA 2.095 58.558 56.400 0.105 0.000 0.809 87 E CB -0.312 29.453 29.700 0.109 0.000 0.749 87 E HN 0.477 nan 8.360 nan 0.000 0.450 88 W N 1.113 122.426 121.300 0.023 0.000 2.333 88 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 88 W C 2.011 178.540 176.519 0.016 0.000 1.215 88 W CA 1.881 59.239 57.345 0.021 0.000 1.278 88 W CB -0.433 29.042 29.460 0.026 0.000 1.154 88 W HN 0.092 nan 8.180 nan 0.000 0.486 89 L N 0.535 121.957 121.223 0.332 0.000 2.021 89 L HA -0.334 4.006 4.340 0.000 0.000 0.215 89 L C 2.035 178.865 176.870 -0.066 0.000 1.074 89 L CA 2.238 57.162 54.840 0.140 0.000 0.760 89 L CB -1.278 40.897 42.059 0.194 0.000 0.889 89 L HN 0.171 nan 8.230 nan 0.000 0.433 90 N N -0.510 118.168 118.700 -0.036 0.000 2.244 90 N HA -0.156 4.584 4.740 0.000 0.000 0.183 90 N C 1.839 177.268 175.510 -0.134 0.000 1.016 90 N CA 1.229 54.237 53.050 -0.069 0.000 0.866 90 N CB -0.077 38.388 38.487 -0.038 0.000 0.980 90 N HN 0.366 nan 8.380 nan 0.000 0.430 91 S N 0.383 115.963 115.700 -0.200 0.000 2.555 91 S HA 0.084 4.554 4.470 0.000 0.000 0.230 91 S C 1.333 175.723 174.600 -0.350 0.000 0.978 91 S CA 0.275 58.325 58.200 -0.250 0.000 0.934 91 S CB 0.179 63.223 63.200 -0.260 0.000 0.766 91 S HN 0.219 nan 8.310 nan 0.000 0.533 92 R N 0.822 121.063 120.500 -0.430 0.000 2.509 92 R HA 0.314 4.654 4.340 0.000 0.000 0.300 92 R C 0.003 176.177 176.300 -0.210 0.000 0.985 92 R CA 0.421 56.281 56.100 -0.400 0.000 1.092 92 R CB -0.206 29.715 30.300 -0.632 0.000 1.237 92 R HN 0.435 nan 8.270 nan 0.000 0.546 93 S N 0.931 116.537 115.700 -0.155 0.000 3.749 93 S HA -0.161 4.309 4.470 0.000 0.000 0.348 93 S C 0.135 174.699 174.600 -0.061 0.000 1.045 93 S CA 0.482 58.627 58.200 -0.091 0.000 1.051 93 S CB -1.758 61.399 63.200 -0.072 0.000 0.898 93 S HN 0.354 nan 8.310 nan 0.000 0.472 94 I N 1.942 122.480 120.570 -0.054 0.000 2.312 94 I HA 0.322 4.492 4.170 0.000 0.000 0.290 94 I C -2.107 174.017 176.117 0.011 0.000 1.008 94 I CA -2.400 58.896 61.300 -0.007 0.000 1.226 94 I CB 1.123 39.137 38.000 0.024 0.000 1.371 94 I HN -0.093 nan 8.210 nan 0.000 0.468 95 P HA 0.008 nan 4.420 nan 0.000 0.264 95 P C -0.622 176.703 177.300 0.043 0.000 1.183 95 P CA 0.084 63.187 63.100 0.004 0.000 0.763 95 P CB 0.277 32.038 31.700 0.102 0.000 0.807 96 T N 0.633 115.140 114.554 -0.078 0.000 2.887 96 T HA 0.662 5.012 4.350 0.000 0.000 0.288 96 T C -1.043 173.576 174.700 -0.136 0.000 1.021 96 T CA -0.671 61.447 62.100 0.031 0.000 1.000 96 T CB 0.893 69.787 68.868 0.043 0.000 1.034 96 T HN 0.134 nan 8.240 nan 0.000 0.467 97 Y N 0.201 120.587 120.300 0.143 0.000 2.462 97 Y HA 0.784 5.334 4.550 0.000 0.000 0.346 97 Y C 0.227 176.248 175.900 0.201 0.000 0.976 97 Y CA -0.812 57.405 58.100 0.195 0.000 1.044 97 Y CB 2.403 41.033 38.460 0.285 0.000 1.230 97 Y HN 1.237 nan 8.280 nan 0.000 0.455 98 A N 0.699 123.684 122.820 0.276 0.000 2.586 98 A HA 0.710 5.030 4.320 0.000 0.000 0.290 98 A C -0.858 176.398 177.584 -0.546 0.000 1.086 98 A CA -0.633 51.438 52.037 0.057 0.000 0.665 98 A CB 0.736 19.745 19.000 0.015 0.000 1.279 98 A HN 0.785 nan 8.150 nan 0.000 0.423 99 S N -0.358 114.881 115.700 -0.769 0.000 2.632 99 S HA 0.337 4.807 4.470 0.000 0.000 0.267 99 S C 0.610 174.862 174.600 -0.579 0.000 1.276 99 S CA 0.435 57.947 58.200 -1.147 0.000 0.998 99 S CB 0.729 63.438 63.200 -0.817 0.000 0.953 99 S HN 0.691 nan 8.310 nan 0.000 0.547 100 E N -0.067 119.836 120.200 -0.496 0.000 2.097 100 E HA -0.188 4.162 4.350 0.000 0.000 0.196 100 E C 1.781 178.229 176.600 -0.253 0.000 1.000 100 E CA 1.294 57.515 56.400 -0.298 0.000 0.804 100 E CB -0.340 29.222 29.700 -0.230 0.000 0.740 100 E HN 0.594 nan 8.360 nan 0.000 0.454 101 L N 0.924 121.980 121.223 -0.279 0.000 2.017 101 L HA -0.166 4.174 4.340 0.000 0.000 0.208 101 L C 2.253 178.991 176.870 -0.221 0.000 1.073 101 L CA 1.962 56.658 54.840 -0.241 0.000 0.745 101 L CB -0.746 41.154 42.059 -0.264 0.000 0.894 101 L HN 0.031 nan 8.230 nan 0.000 0.432 102 T N -0.068 114.363 114.554 -0.204 0.000 2.720 102 T HA -0.162 4.188 4.350 0.000 0.000 0.268 102 T C 1.748 176.380 174.700 -0.112 0.000 1.037 102 T CA 1.562 63.596 62.100 -0.111 0.000 1.144 102 T CB -0.341 68.500 68.868 -0.044 0.000 0.864 102 T HN 0.336 nan 8.240 nan 0.000 0.444 103 N N 0.783 119.397 118.700 -0.143 0.000 2.223 103 N HA -0.071 4.670 4.740 0.000 0.000 0.185 103 N C 1.944 177.379 175.510 -0.125 0.000 1.016 103 N CA 0.792 53.773 53.050 -0.115 0.000 0.863 103 N CB -0.172 38.238 38.487 -0.127 0.000 0.983 103 N HN 0.424 nan 8.380 nan 0.000 0.429 104 E N 0.637 120.741 120.200 -0.159 0.000 2.072 104 E HA -0.067 4.283 4.350 0.000 0.000 0.191 104 E C 2.191 178.669 176.600 -0.204 0.000 0.985 104 E CA 0.455 56.759 56.400 -0.161 0.000 0.801 104 E CB -0.298 29.305 29.700 -0.163 0.000 0.750 104 E HN 0.409 nan 8.360 nan 0.000 0.452 105 L N 0.473 121.515 121.223 -0.302 0.000 2.093 105 L HA -0.137 4.203 4.340 0.000 0.000 0.208 105 L C 2.645 179.304 176.870 -0.351 0.000 1.085 105 L CA 0.697 55.223 54.840 -0.522 0.000 0.755 105 L CB -0.504 40.925 42.059 -1.049 0.000 0.904 105 L HN 0.084 nan 8.230 nan 0.000 0.435 106 L N 0.140 121.273 121.223 -0.149 0.000 2.012 106 L HA -0.262 4.078 4.340 0.000 0.000 0.210 106 L C 2.752 179.609 176.870 -0.022 0.000 1.073 106 L CA 1.576 56.417 54.840 0.002 0.000 0.748 106 L CB -0.487 41.593 42.059 0.034 0.000 0.891 106 L HN 0.260 nan 8.230 nan 0.000 0.431 107 K N 0.753 121.119 120.400 -0.058 0.000 2.026 107 K HA -0.258 4.063 4.320 0.000 0.000 0.208 107 K C 2.266 178.838 176.600 -0.048 0.000 1.048 107 K CA 1.635 57.894 56.287 -0.047 0.000 0.929 107 K CB -0.137 32.328 32.500 -0.059 0.000 0.713 107 K HN 0.056 nan 8.250 nan 0.000 0.439 108 K N 0.327 120.679 120.400 -0.081 0.000 2.113 108 K HA -0.218 4.102 4.320 0.000 0.000 0.208 108 K C 1.212 177.789 176.600 -0.039 0.000 1.047 108 K CA 1.956 58.199 56.287 -0.074 0.000 0.928 108 K CB -0.159 32.270 32.500 -0.119 0.000 0.716 108 K HN 0.215 nan 8.250 nan 0.000 0.446 109 D N -0.459 119.927 120.400 -0.023 0.000 2.328 109 D HA 0.020 4.660 4.640 0.000 0.000 0.226 109 D C 0.578 176.905 176.300 0.046 0.000 1.066 109 D CA 0.866 54.889 54.000 0.038 0.000 0.861 109 D CB 0.132 40.999 40.800 0.111 0.000 0.912 109 D HN 0.528 nan 8.370 nan 0.000 0.521 110 G N 1.332 110.146 108.800 0.023 0.000 2.153 110 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 110 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 110 G C 0.352 175.273 174.900 0.035 0.000 0.994 110 G CA 0.235 45.350 45.100 0.024 0.000 0.698 110 G HN 0.205 nan 8.290 nan 0.000 0.521 111 K N -0.230 120.196 120.400 0.042 0.000 2.185 111 K HA 0.634 4.954 4.320 0.000 0.000 0.240 111 K C 0.624 177.246 176.600 0.038 0.000 0.983 111 K CA -0.910 55.409 56.287 0.054 0.000 0.873 111 K CB 1.970 34.521 32.500 0.085 0.000 1.118 111 K HN 0.065 nan 8.250 nan 0.000 0.441 112 V N 2.680 122.619 119.914 0.042 0.000 2.585 112 V HA -0.033 4.087 4.120 0.000 0.000 0.296 112 V C 0.723 176.831 176.094 0.023 0.000 1.035 112 V CA 0.080 62.398 62.300 0.029 0.000 1.084 112 V CB 0.258 32.102 31.823 0.036 0.000 0.953 112 V HN 0.562 nan 8.190 nan 0.000 0.483 113 Q N 2.376 122.178 119.800 0.002 0.000 2.260 113 Q HA 0.613 4.954 4.340 0.000 0.000 0.238 113 Q C 0.242 176.234 176.000 -0.014 0.000 0.948 113 Q CA -0.517 55.279 55.803 -0.011 0.000 0.895 113 Q CB 1.208 29.926 28.738 -0.034 0.000 1.218 113 Q HN 0.917 nan 8.270 nan 0.000 0.470 114 A N 1.014 123.823 122.820 -0.019 0.000 2.462 114 A HA 0.055 4.375 4.320 0.000 0.000 0.243 114 A C 0.890 178.428 177.584 -0.075 0.000 1.076 114 A CA -0.086 51.934 52.037 -0.029 0.000 0.773 114 A CB 0.323 19.317 19.000 -0.008 0.000 1.010 114 A HN 0.834 nan 8.150 nan 0.000 0.493 115 T N 1.622 116.113 114.554 -0.104 0.000 2.962 115 T HA -0.032 4.319 4.350 0.000 0.000 0.270 115 T C 0.424 175.016 174.700 -0.180 0.000 1.088 115 T CA 1.708 63.731 62.100 -0.127 0.000 1.127 115 T CB -0.446 68.347 68.868 -0.126 0.000 0.883 115 T HN 0.758 nan 8.240 nan 0.000 0.493 116 N N 0.128 118.664 118.700 -0.273 0.000 2.296 116 N HA 0.508 5.248 4.740 0.000 0.000 0.294 116 N C -1.404 174.019 175.510 -0.144 0.000 1.033 116 N CA -0.332 52.535 53.050 -0.305 0.000 0.839 116 N CB 2.090 40.102 38.487 -0.792 0.000 1.395 116 N HN -0.103 nan 8.380 nan 0.000 0.479 117 S N 1.087 116.737 115.700 -0.084 0.000 2.568 117 S HA 0.804 5.274 4.470 0.000 0.000 0.302 117 S C -1.426 173.122 174.600 -0.086 0.000 1.082 117 S CA -0.651 57.467 58.200 -0.136 0.000 1.009 117 S CB 0.399 63.499 63.200 -0.166 0.000 1.069 117 S HN 0.470 nan 8.310 nan 0.000 0.500 118 F N -0.229 119.584 119.950 -0.228 0.000 2.643 118 F HA 0.859 5.386 4.527 0.000 0.000 0.314 118 F C -0.231 175.456 175.800 -0.189 0.000 1.096 118 F CA -0.905 56.891 58.000 -0.340 0.000 0.953 118 F CB 1.152 39.622 39.000 -0.884 0.000 1.345 118 F HN 0.413 nan 8.300 nan 0.000 0.468 119 S N -0.211 115.540 115.700 0.086 0.000 2.689 119 S HA 0.898 5.368 4.470 0.000 0.000 0.306 119 S C -0.348 174.380 174.600 0.212 0.000 1.104 119 S CA 0.058 58.301 58.200 0.072 0.000 0.973 119 S CB 1.415 64.632 63.200 0.027 0.000 1.121 119 S HN 1.992 nan 8.310 nan 0.000 0.523 120 G N 0.057 108.942 108.800 0.141 0.000 2.663 120 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 120 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 120 G C 0.098 175.111 174.900 0.188 0.000 1.246 120 G CA -0.389 44.814 45.100 0.172 0.000 0.795 120 G HN 0.966 nan 8.290 nan 0.000 0.627 121 V N 0.263 120.284 119.914 0.178 0.000 3.217 121 V HA 0.080 4.200 4.120 0.000 0.000 0.264 121 V C 1.388 177.633 176.094 0.251 0.000 1.135 121 V CA 1.714 64.118 62.300 0.174 0.000 1.142 121 V CB -0.389 31.526 31.823 0.153 0.000 0.754 121 V HN 0.652 nan 8.190 nan 0.000 0.484 122 N N -0.345 118.513 118.700 0.264 0.000 2.622 122 N HA 0.146 4.886 4.740 0.000 0.000 0.304 122 N C -0.685 174.893 175.510 0.112 0.000 1.844 122 N CA -0.296 52.893 53.050 0.231 0.000 0.886 122 N CB 0.883 39.535 38.487 0.275 0.000 1.366 122 N HN 0.468 nan 8.380 nan 0.000 0.491 123 Y N 0.556 120.805 120.300 -0.085 0.000 2.610 123 Y HA 0.024 4.574 4.550 0.000 0.000 0.332 123 Y C -0.500 175.206 175.900 -0.324 0.000 1.201 123 Y CA 0.037 58.021 58.100 -0.193 0.000 1.465 123 Y CB 0.339 38.477 38.460 -0.536 0.000 1.283 123 Y HN 0.105 nan 8.280 nan 0.000 0.563 124 W N 8.741 129.584 121.300 -0.760 0.000 2.295 124 W HA 0.273 4.933 4.660 0.000 0.000 0.333 124 W C 0.540 176.457 176.519 -1.003 0.000 0.990 124 W CA -0.644 56.306 57.345 -0.658 0.000 1.453 124 W CB 1.044 30.289 29.460 -0.357 0.000 1.263 124 W HN 0.621 nan 8.180 nan 0.000 0.380 125 L N 3.891 124.672 121.223 -0.736 0.000 2.093 125 L HA 0.064 4.404 4.340 0.000 0.000 0.208 125 L C 0.401 177.035 176.870 -0.392 0.000 1.085 125 L CA 1.714 56.183 54.840 -0.618 0.000 0.755 125 L CB 0.099 41.876 42.059 -0.470 0.000 0.904 125 L HN 0.045 nan 8.230 nan 0.000 0.435 126 V N 0.755 120.508 119.914 -0.270 0.000 2.462 126 V HA 0.202 4.322 4.120 0.000 0.000 0.288 126 V C -0.091 176.020 176.094 0.028 0.000 1.020 126 V CA -1.238 60.952 62.300 -0.183 0.000 0.857 126 V CB 1.165 32.790 31.823 -0.330 0.000 1.013 126 V HN 0.125 nan 8.190 nan 0.000 0.431 127 K N 4.348 124.725 120.400 -0.039 0.000 2.477 127 K HA -0.100 4.220 4.320 0.000 0.000 0.275 127 K C 0.795 177.272 176.600 -0.206 0.000 1.054 127 K CA 0.792 56.978 56.287 -0.167 0.000 1.135 127 K CB -0.025 32.354 32.500 -0.202 0.000 0.854 127 K HN 0.773 nan 8.250 nan 0.000 0.484 128 N N 2.584 120.964 118.700 -0.533 0.000 2.753 128 N HA -0.206 4.534 4.740 0.000 0.000 0.251 128 N C -0.381 175.163 175.510 0.058 0.000 1.097 128 N CA 1.772 54.616 53.050 -0.344 0.000 0.786 128 N CB -0.682 37.632 38.487 -0.288 0.000 1.137 128 N HN 0.697 nan 8.380 nan 0.000 0.566 129 K N -0.816 119.723 120.400 0.232 0.000 2.567 129 K HA 0.377 4.698 4.320 0.000 0.000 0.199 129 K C -0.055 176.542 176.600 -0.005 0.000 1.412 129 K CA 0.381 56.701 56.287 0.056 0.000 1.020 129 K CB 1.248 33.717 32.500 -0.051 0.000 1.487 129 K HN 0.062 nan 8.250 nan 0.000 0.531 130 I N 2.079 122.647 120.570 -0.004 0.000 2.503 130 I HA 0.213 4.383 4.170 0.000 0.000 0.282 130 I C -1.133 174.713 176.117 -0.452 0.000 1.059 130 I CA -0.533 60.627 61.300 -0.233 0.000 1.081 130 I CB 1.938 39.754 38.000 -0.308 0.000 1.210 130 I HN 0.060 nan 8.210 nan 0.000 0.450 131 E N 6.007 125.763 120.200 -0.740 0.000 2.179 131 E HA 0.589 4.940 4.350 0.000 0.000 0.275 131 E C -1.480 174.835 176.600 -0.474 0.000 0.945 131 E CA -0.636 55.092 56.400 -1.120 0.000 0.792 131 E CB 2.433 31.140 29.700 -1.654 0.000 1.125 131 E HN 0.326 nan 8.360 nan 0.000 0.397 132 V N 5.333 125.004 119.914 -0.404 0.000 2.435 132 V HA 0.476 4.596 4.120 0.000 0.000 0.290 132 V C -0.622 175.507 176.094 0.058 0.000 1.030 132 V CA -0.679 61.543 62.300 -0.129 0.000 0.881 132 V CB 0.874 32.583 31.823 -0.190 0.000 0.983 132 V HN 0.582 nan 8.190 nan 0.000 0.445 133 F N 5.184 125.124 119.950 -0.018 0.000 2.578 133 F HA 0.607 5.134 4.527 0.000 0.000 0.311 133 F C -1.520 174.341 175.800 0.102 0.000 1.094 133 F CA -1.085 56.951 58.000 0.059 0.000 0.923 133 F CB 1.798 40.857 39.000 0.098 0.000 1.230 133 F HN 0.509 nan 8.300 nan 0.000 0.450 134 Y N 8.770 128.521 120.300 -0.914 0.000 2.491 134 Y HA 0.482 5.033 4.550 0.000 0.000 0.334 134 Y C -2.081 173.171 175.900 -1.080 0.000 0.969 134 Y CA -2.973 54.680 58.100 -0.744 0.000 1.241 134 Y CB 1.139 39.390 38.460 -0.348 0.000 1.105 134 Y HN 0.423 nan 8.280 nan 0.000 0.503 135 P HA 0.237 nan 4.420 nan 0.000 0.249 135 P C 0.234 177.071 177.300 -0.772 0.000 1.229 135 P CA 1.154 63.744 63.100 -0.850 0.000 0.788 135 P CB 0.439 31.799 31.700 -0.566 0.000 1.072 136 G N 0.236 108.232 108.800 -1.339 0.000 2.541 136 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 136 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 136 G C -3.414 171.170 174.900 -0.527 0.000 1.286 136 G CA -1.022 43.540 45.100 -0.896 0.000 0.894 136 G HN -0.107 nan 8.290 nan 0.000 0.575 137 P HA 0.538 nan 4.420 nan 0.000 0.274 137 P C 0.845 178.062 177.300 -0.138 0.000 1.237 137 P CA 1.044 64.109 63.100 -0.059 0.000 0.793 137 P CB 1.406 33.108 31.700 0.002 0.000 0.977 138 G N -0.063 108.518 108.800 -0.365 0.000 3.431 138 G HA2 -0.065 3.895 3.960 0.000 0.000 0.152 138 G HA3 -0.065 3.895 3.960 0.000 0.000 0.152 138 G C 0.868 174.924 174.900 -1.406 0.000 1.206 138 G CA 0.244 44.612 45.100 -1.219 0.000 1.462 138 G HN 0.508 nan 8.290 nan 0.000 0.729 139 H N 1.487 119.512 119.070 -1.742 0.000 2.357 139 H HA 0.065 4.621 4.556 0.000 0.000 0.296 139 H C 1.128 176.309 175.328 -0.246 0.000 1.108 139 H CA 2.739 58.342 56.048 -0.741 0.000 1.273 139 H CB -0.115 29.447 29.762 -0.334 0.000 1.367 139 H HN 0.622 nan 8.280 nan 0.000 0.498 140 T N -5.363 109.032 114.554 -0.266 0.000 2.868 140 T HA 0.268 4.618 4.350 0.000 0.000 0.306 140 T C -2.288 172.404 174.700 -0.015 0.000 1.224 140 T CA -1.493 60.534 62.100 -0.123 0.000 1.012 140 T CB 2.015 70.863 68.868 -0.033 0.000 1.221 140 T HN -0.217 nan 8.240 nan 0.000 0.499 141 P HA -0.042 nan 4.420 nan 0.000 0.219 141 P C 0.823 178.199 177.300 0.126 0.000 1.146 141 P CA 1.207 64.345 63.100 0.065 0.000 0.808 141 P CB -0.009 31.702 31.700 0.018 0.000 0.779 142 D N -1.901 118.565 120.400 0.110 0.000 2.398 142 D HA -0.039 4.601 4.640 0.000 0.000 0.210 142 D C 0.052 176.452 176.300 0.167 0.000 1.094 142 D CA -0.276 53.760 54.000 0.059 0.000 0.839 142 D CB -1.366 39.445 40.800 0.018 0.000 0.963 142 D HN 0.284 nan 8.370 nan 0.000 0.506 143 N N 1.218 120.041 118.700 0.206 0.000 2.412 143 N HA 0.123 4.863 4.740 0.000 0.000 0.258 143 N C 0.393 175.989 175.510 0.144 0.000 1.236 143 N CA -0.268 52.872 53.050 0.151 0.000 0.882 143 N CB 1.449 39.985 38.487 0.081 0.000 1.066 143 N HN 0.055 nan 8.380 nan 0.000 0.465 144 V N -0.847 119.137 119.914 0.117 0.000 3.113 144 V HA 0.778 4.898 4.120 0.000 0.000 0.316 144 V C 0.178 176.287 176.094 0.025 0.000 1.125 144 V CA -0.993 61.360 62.300 0.089 0.000 1.026 144 V CB 1.399 33.335 31.823 0.189 0.000 1.080 144 V HN 0.595 nan 8.190 nan 0.000 0.444 145 V N -0.791 119.129 119.914 0.009 0.000 2.960 145 V HA 0.914 5.034 4.120 0.000 0.000 0.315 145 V C -0.495 175.629 176.094 0.051 0.000 1.087 145 V CA -0.789 61.504 62.300 -0.012 0.000 0.982 145 V CB 1.697 33.438 31.823 -0.136 0.000 1.039 145 V HN 0.886 nan 8.190 nan 0.000 0.437 146 V N 2.645 122.611 119.914 0.086 0.000 2.407 146 V HA 0.383 4.504 4.120 0.000 0.000 0.291 146 V C -0.617 175.513 176.094 0.060 0.000 1.018 146 V CA -0.314 62.022 62.300 0.060 0.000 0.842 146 V CB 1.526 33.398 31.823 0.082 0.000 0.996 146 V HN 1.040 nan 8.190 nan 0.000 0.426 147 W N 6.522 127.660 121.300 -0.271 0.000 2.438 147 W HA 0.689 5.349 4.660 0.000 0.000 0.324 147 W C -1.592 174.825 176.519 -0.170 0.000 1.119 147 W CA -0.961 56.226 57.345 -0.264 0.000 1.221 147 W CB 1.544 30.835 29.460 -0.280 0.000 1.253 147 W HN 0.418 nan 8.180 nan 0.000 0.555 148 L N 8.219 129.033 121.223 -0.682 0.000 2.353 148 L HA 0.227 4.567 4.340 0.000 0.000 0.270 148 L C -1.733 174.543 176.870 -0.991 0.000 1.003 148 L CA -1.845 52.611 54.840 -0.642 0.000 0.862 148 L CB 1.705 43.547 42.059 -0.361 0.000 1.221 148 L HN 0.254 nan 8.230 nan 0.000 0.430 149 P HA -0.082 nan 4.420 nan 0.000 0.217 149 P C 1.086 178.199 177.300 -0.312 0.000 1.151 149 P CA 0.965 63.724 63.100 -0.568 0.000 0.828 149 P CB 0.511 32.135 31.700 -0.126 0.000 0.788 150 E N -0.471 119.594 120.200 -0.225 0.000 2.085 150 E HA -0.152 4.198 4.350 0.000 0.000 0.194 150 E C 1.631 178.144 176.600 -0.145 0.000 0.994 150 E CA 0.946 57.263 56.400 -0.140 0.000 0.801 150 E CB -0.100 29.539 29.700 -0.101 0.000 0.743 150 E HN 0.073 nan 8.360 nan 0.000 0.453 151 R N -0.045 120.335 120.500 -0.201 0.000 2.397 151 R HA 0.180 4.520 4.340 0.000 0.000 0.241 151 R C 0.085 176.276 176.300 -0.183 0.000 0.914 151 R CA -0.009 55.998 56.100 -0.155 0.000 1.071 151 R CB 0.320 30.542 30.300 -0.131 0.000 1.116 151 R HN 0.053 nan 8.270 nan 0.000 0.524 152 K N 0.823 121.004 120.400 -0.364 0.000 3.117 152 K HA -0.158 4.163 4.320 0.000 0.000 0.269 152 K C -0.542 175.952 176.600 -0.176 0.000 1.098 152 K CA 0.561 56.621 56.287 -0.378 0.000 0.785 152 K CB -1.480 31.062 32.500 0.070 0.000 1.242 152 K HN 0.200 nan 8.250 nan 0.000 0.491 153 I N 1.352 121.738 120.570 -0.307 0.000 2.359 153 I HA 0.212 4.383 4.170 0.000 0.000 0.294 153 I C -0.030 176.146 176.117 0.098 0.000 0.987 153 I CA -1.066 60.212 61.300 -0.035 0.000 1.225 153 I CB 1.097 39.054 38.000 -0.071 0.000 1.366 153 I HN -0.017 nan 8.210 nan 0.000 0.466 154 L N 7.701 129.089 121.223 0.275 0.000 2.287 154 L HA 0.434 4.774 4.340 0.000 0.000 0.287 154 L C -0.987 175.947 176.870 0.106 0.000 1.022 154 L CA -0.169 54.811 54.840 0.234 0.000 0.814 154 L CB 0.974 43.088 42.059 0.092 0.000 1.217 154 L HN 0.374 nan 8.230 nan 0.000 0.420 155 F N 4.567 124.494 119.950 -0.039 0.000 2.413 155 F HA 0.530 5.057 4.527 0.000 0.000 0.359 155 F C 1.080 176.839 175.800 -0.068 0.000 1.122 155 F CA -0.125 57.837 58.000 -0.063 0.000 1.160 155 F CB 1.286 40.244 39.000 -0.070 0.000 1.146 155 F HN 0.607 nan 8.300 nan 0.000 0.514 156 G N 3.686 112.073 108.800 -0.689 0.000 2.838 156 G HA2 0.356 4.316 3.960 0.000 0.000 0.210 156 G HA3 0.356 4.316 3.960 0.000 0.000 0.210 156 G C 0.944 175.487 174.900 -0.595 0.000 1.153 156 G CA 0.347 45.167 45.100 -0.465 0.000 0.778 156 G HN 1.278 nan 8.290 nan 0.000 0.539 157 G N -0.284 107.758 108.800 -1.264 0.000 2.582 157 G HA2 -0.368 3.592 3.960 0.000 0.000 0.288 157 G HA3 -0.368 3.592 3.960 0.000 0.000 0.288 157 G C 1.035 175.645 174.900 -0.484 0.000 1.247 157 G CA 0.480 45.085 45.100 -0.825 0.000 0.972 157 G HN 0.672 nan 8.290 nan 0.000 0.557 158 C N -0.224 118.795 119.300 -0.467 0.000 2.626 158 C HA 0.357 4.817 4.460 0.000 0.000 0.266 158 C C 2.157 176.976 174.990 -0.284 0.000 1.317 158 C CA 0.845 59.557 59.018 -0.509 0.000 1.716 158 C CB -1.801 25.381 27.740 -0.931 0.000 1.819 158 C HN 0.496 nan 8.230 nan 0.000 0.578 159 F N 1.413 121.219 119.950 -0.241 0.000 2.325 159 F HA 0.224 4.752 4.527 0.000 0.000 0.299 159 F C 1.031 176.930 175.800 0.166 0.000 1.090 159 F CA 0.985 58.985 58.000 0.001 0.000 1.392 159 F CB 0.120 39.067 39.000 -0.088 0.000 1.053 159 F HN 0.002 nan 8.300 nan 0.000 0.521 160 I N 3.076 123.718 120.570 0.120 0.000 2.301 160 I HA 0.182 4.352 4.170 0.000 0.000 0.292 160 I C -0.513 175.582 176.117 -0.038 0.000 1.046 160 I CA -0.131 61.191 61.300 0.037 0.000 1.282 160 I CB 0.648 38.635 38.000 -0.022 0.000 1.409 160 I HN -0.001 nan 8.210 nan 0.000 0.484 161 K N 8.699 129.049 120.400 -0.084 0.000 2.827 161 K HA 0.289 4.609 4.320 0.000 0.000 0.186 161 K C -2.069 174.428 176.600 -0.173 0.000 1.093 161 K CA -1.194 55.027 56.287 -0.110 0.000 0.993 161 K CB 2.050 34.463 32.500 -0.145 0.000 1.199 161 K HN 0.258 nan 8.250 nan 0.000 0.598 162 P HA -0.039 nan 4.420 nan 0.000 0.233 162 P C 0.275 177.271 177.300 -0.506 0.000 1.167 162 P CA 0.766 63.655 63.100 -0.352 0.000 0.770 162 P CB 0.201 31.655 31.700 -0.409 0.000 0.837 163 Y N -0.493 119.757 120.300 -0.083 0.000 2.641 163 Y HA 0.549 5.099 4.550 0.000 0.000 0.248 163 Y C 1.138 176.986 175.900 -0.086 0.000 1.170 163 Y CA 0.106 58.163 58.100 -0.072 0.000 1.201 163 Y CB 0.879 39.312 38.460 -0.045 0.000 1.232 163 Y HN -0.040 nan 8.280 nan 0.000 0.537 164 G N -0.568 108.218 108.800 -0.023 0.000 2.318 164 G HA2 0.026 3.987 3.960 0.000 0.000 0.302 164 G HA3 0.026 3.987 3.960 0.000 0.000 0.302 164 G C -0.253 174.583 174.900 -0.107 0.000 1.633 164 G CA -0.925 44.139 45.100 -0.059 0.000 0.965 164 G HN 0.087 nan 8.290 nan 0.000 0.698 165 L N 1.361 122.494 121.223 -0.149 0.000 2.395 165 L HA 0.369 4.709 4.340 0.000 0.000 0.218 165 L C 1.999 178.887 176.870 0.030 0.000 1.130 165 L CA 1.482 56.215 54.840 -0.177 0.000 0.826 165 L CB -0.700 41.182 42.059 -0.295 0.000 0.941 165 L HN 1.744 nan 8.230 nan 0.000 0.451 166 G N 0.442 109.242 108.800 -0.001 0.000 2.508 166 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 166 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 166 G C -0.260 174.662 174.900 0.036 0.000 1.287 166 G CA -0.168 44.889 45.100 -0.072 0.000 0.916 166 G HN 0.292 nan 8.290 nan 0.000 0.574 167 N N 0.990 119.674 118.700 -0.028 0.000 2.429 167 N HA 0.302 5.042 4.740 0.000 0.000 0.271 167 N C 1.148 176.837 175.510 0.298 0.000 1.272 167 N CA 0.235 53.424 53.050 0.231 0.000 0.921 167 N CB 0.059 38.661 38.487 0.192 0.000 1.128 167 N HN 0.579 nan 8.380 nan 0.000 0.481 168 L N 2.674 124.065 121.223 0.279 0.000 2.685 168 L HA 0.304 4.645 4.340 0.000 0.000 0.233 168 L C 2.008 178.986 176.870 0.179 0.000 1.173 168 L CA -0.215 54.764 54.840 0.232 0.000 0.961 168 L CB 0.032 42.215 42.059 0.207 0.000 1.217 168 L HN 0.656 nan 8.230 nan 0.000 0.478 169 G N -0.262 108.648 108.800 0.185 0.000 2.422 169 G HA2 -0.194 3.767 3.960 0.000 0.000 0.218 169 G HA3 -0.194 3.767 3.960 0.000 0.000 0.218 169 G C 0.951 175.936 174.900 0.141 0.000 1.146 169 G CA 0.734 45.925 45.100 0.153 0.000 0.769 169 G HN 0.312 nan 8.290 nan 0.000 0.547 170 D N 0.013 120.493 120.400 0.133 0.000 2.479 170 D HA 0.392 5.032 4.640 0.000 0.000 0.218 170 D C 1.016 177.332 176.300 0.028 0.000 1.177 170 D CA -0.046 54.023 54.000 0.115 0.000 0.830 170 D CB 0.853 41.776 40.800 0.205 0.000 1.014 170 D HN 0.299 nan 8.370 nan 0.000 0.503 171 A N 0.921 123.763 122.820 0.037 0.000 2.304 171 A HA 0.335 4.655 4.320 0.000 0.000 0.271 171 A C 0.395 178.009 177.584 0.051 0.000 1.091 171 A CA -0.326 51.718 52.037 0.012 0.000 0.812 171 A CB 0.553 19.654 19.000 0.169 0.000 1.056 171 A HN -0.006 nan 8.150 nan 0.000 0.489 172 N N 1.397 120.112 118.700 0.025 0.000 2.816 172 N HA 0.291 5.031 4.740 0.000 0.000 0.236 172 N C 0.247 175.857 175.510 0.165 0.000 1.076 172 N CA -0.260 52.830 53.050 0.067 0.000 0.902 172 N CB 0.314 38.816 38.487 0.025 0.000 1.149 172 N HN 0.558 nan 8.380 nan 0.000 0.506 173 I N 1.142 121.838 120.570 0.211 0.000 2.617 173 I HA -0.126 4.044 4.170 0.000 0.000 0.256 173 I C 1.716 177.946 176.117 0.189 0.000 1.167 173 I CA 0.598 62.062 61.300 0.273 0.000 1.469 173 I CB 0.268 38.381 38.000 0.188 0.000 1.098 173 I HN 0.402 nan 8.210 nan 0.000 0.436 174 E N 1.272 121.550 120.200 0.130 0.000 2.110 174 E HA -0.181 4.169 4.350 0.000 0.000 0.193 174 E C 2.171 178.834 176.600 0.106 0.000 0.988 174 E CA 1.523 57.980 56.400 0.096 0.000 0.804 174 E CB -0.204 29.538 29.700 0.070 0.000 0.745 174 E HN 0.521 nan 8.360 nan 0.000 0.458 175 A N 0.742 123.635 122.820 0.122 0.000 2.095 175 A HA -0.034 4.287 4.320 0.000 0.000 0.212 175 A C 1.784 179.480 177.584 0.187 0.000 1.162 175 A CA -0.038 52.067 52.037 0.114 0.000 0.753 175 A CB -0.632 18.410 19.000 0.068 0.000 0.840 175 A HN 0.261 nan 8.150 nan 0.000 0.468 176 W N 1.789 123.104 121.300 0.025 0.000 2.318 176 W HA -0.118 4.542 4.660 0.000 0.000 0.313 176 W C -1.308 175.215 176.519 0.006 0.000 1.221 176 W CA 2.220 59.567 57.345 0.003 0.000 1.266 176 W CB -1.646 27.762 29.460 -0.086 0.000 1.150 176 W HN 0.266 nan 8.180 nan 0.000 0.496 177 P HA -0.200 nan 4.420 nan 0.000 0.215 177 P C 1.799 179.186 177.300 0.146 0.000 1.153 177 P CA 2.522 65.698 63.100 0.127 0.000 0.853 177 P CB -0.279 31.457 31.700 0.059 0.000 0.788 178 K N -0.115 120.364 120.400 0.131 0.000 2.026 178 K HA -0.110 4.210 4.320 0.000 0.000 0.208 178 K C 2.047 178.720 176.600 0.122 0.000 1.048 178 K CA 1.907 58.254 56.287 0.099 0.000 0.929 178 K CB -0.469 32.072 32.500 0.067 0.000 0.713 178 K HN 0.037 nan 8.250 nan 0.000 0.439 179 S N 0.778 116.579 115.700 0.168 0.000 2.383 179 S HA -0.150 4.320 4.470 0.000 0.000 0.229 179 S C 2.068 176.876 174.600 0.346 0.000 1.030 179 S CA 1.245 59.552 58.200 0.180 0.000 1.002 179 S CB -0.258 63.066 63.200 0.207 0.000 0.829 179 S HN 0.502 nan 8.310 nan 0.000 0.467 180 A N 1.650 124.762 122.820 0.486 0.000 1.969 180 A HA -0.084 4.236 4.320 0.000 0.000 0.218 180 A C 2.057 179.779 177.584 0.230 0.000 1.169 180 A CA 1.409 53.719 52.037 0.455 0.000 0.635 180 A CB -0.348 18.827 19.000 0.292 0.000 0.810 180 A HN 0.461 nan 8.150 nan 0.000 0.445 181 K N -0.750 119.740 120.400 0.149 0.000 2.103 181 K HA -0.002 4.318 4.320 0.000 0.000 0.204 181 K C 1.846 178.486 176.600 0.066 0.000 1.052 181 K CA 1.029 57.365 56.287 0.082 0.000 0.945 181 K CB -0.302 32.229 32.500 0.053 0.000 0.722 181 K HN 0.359 nan 8.250 nan 0.000 0.443 182 L N 1.260 122.530 121.223 0.078 0.000 2.017 182 L HA -0.115 4.226 4.340 0.000 0.000 0.208 182 L C 1.926 178.836 176.870 0.068 0.000 1.073 182 L CA 1.525 56.403 54.840 0.063 0.000 0.745 182 L CB -0.672 41.438 42.059 0.085 0.000 0.894 182 L HN 0.127 nan 8.230 nan 0.000 0.432 183 L N -0.079 121.221 121.223 0.128 0.000 2.083 183 L HA -0.199 4.141 4.340 0.000 0.000 0.209 183 L C 2.587 179.508 176.870 0.085 0.000 1.083 183 L CA 1.885 56.820 54.840 0.158 0.000 0.752 183 L CB -0.780 41.361 42.059 0.135 0.000 0.899 183 L HN 0.383 nan 8.230 nan 0.000 0.433 184 K N -1.491 118.953 120.400 0.073 0.000 2.209 184 K HA -0.138 4.183 4.320 0.000 0.000 0.204 184 K C 2.034 178.612 176.600 -0.037 0.000 1.048 184 K CA 1.464 57.769 56.287 0.029 0.000 0.940 184 K CB 0.034 32.553 32.500 0.032 0.000 0.729 184 K HN 0.353 nan 8.250 nan 0.000 0.451 185 S N 0.301 115.961 115.700 -0.068 0.000 2.387 185 S HA 0.015 4.485 4.470 0.000 0.000 0.221 185 S C 1.676 176.123 174.600 -0.254 0.000 1.041 185 S CA 0.474 58.599 58.200 -0.125 0.000 0.959 185 S CB 0.027 63.166 63.200 -0.100 0.000 0.843 185 S HN 0.259 nan 8.310 nan 0.000 0.488 186 K N -0.110 120.059 120.400 -0.384 0.000 2.147 186 K HA -0.075 4.245 4.320 0.000 0.000 0.205 186 K C -0.112 175.842 176.600 -1.076 0.000 1.049 186 K CA 1.172 56.976 56.287 -0.804 0.000 0.936 186 K CB -0.026 31.750 32.500 -1.207 0.000 0.722 186 K HN 0.403 nan 8.250 nan 0.000 0.446 187 Y N -0.880 119.167 120.300 -0.422 0.000 2.669 187 Y HA 0.243 4.793 4.550 0.000 0.000 0.302 187 Y C 1.239 176.954 175.900 -0.308 0.000 1.000 187 Y CA -0.459 57.322 58.100 -0.532 0.000 1.222 187 Y CB 0.729 38.835 38.460 -0.589 0.000 1.209 187 Y HN 0.007 nan 8.280 nan 0.000 0.571 188 G N 0.099 108.809 108.800 -0.151 0.000 2.484 188 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 188 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 188 G C 1.490 176.367 174.900 -0.038 0.000 1.130 188 G CA 0.408 45.463 45.100 -0.076 0.000 0.784 188 G HN 0.041 nan 8.290 nan 0.000 0.543 189 K N 0.987 121.363 120.400 -0.041 0.000 2.500 189 K HA 0.397 4.717 4.320 0.000 0.000 0.206 189 K C 0.692 177.391 176.600 0.165 0.000 1.034 189 K CA -0.295 56.023 56.287 0.050 0.000 1.179 189 K CB 0.495 33.032 32.500 0.063 0.000 0.884 189 K HN 0.226 nan 8.250 nan 0.000 0.493 190 A N 1.528 124.429 122.820 0.134 0.000 2.477 190 A HA 0.057 4.378 4.320 0.000 0.000 0.246 190 A C 1.418 179.109 177.584 0.178 0.000 1.078 190 A CA 0.013 52.217 52.037 0.280 0.000 0.770 190 A CB 0.499 19.619 19.000 0.201 0.000 1.011 190 A HN 0.228 nan 8.150 nan 0.000 0.494 191 K N 1.980 122.487 120.400 0.179 0.000 2.128 191 K HA 0.173 4.494 4.320 0.000 0.000 0.202 191 K C -0.155 176.482 176.600 0.062 0.000 1.050 191 K CA 0.765 57.106 56.287 0.091 0.000 0.966 191 K CB -0.060 32.479 32.500 0.065 0.000 0.759 191 K HN 0.722 nan 8.250 nan 0.000 0.454 192 L N 1.733 122.999 121.223 0.071 0.000 2.365 192 L HA 0.403 4.743 4.340 0.000 0.000 0.273 192 L C -1.125 175.777 176.870 0.054 0.000 1.000 192 L CA -1.121 53.742 54.840 0.038 0.000 0.819 192 L CB 2.352 44.415 42.059 0.008 0.000 1.284 192 L HN -0.222 nan 8.230 nan 0.000 0.418 193 V N 3.531 123.457 119.914 0.019 0.000 2.448 193 V HA 0.380 4.501 4.120 0.000 0.000 0.295 193 V C -0.251 175.819 176.094 -0.041 0.000 1.025 193 V CA -0.617 61.683 62.300 -0.000 0.000 0.859 193 V CB 2.268 34.084 31.823 -0.011 0.000 0.988 193 V HN 0.411 nan 8.190 nan 0.000 0.431 194 V N 8.074 127.954 119.914 -0.057 0.000 2.311 194 V HA 0.381 4.501 4.120 0.000 0.000 0.275 194 V C -2.332 173.625 176.094 -0.229 0.000 1.022 194 V CA -1.757 60.494 62.300 -0.081 0.000 0.830 194 V CB 1.485 33.355 31.823 0.078 0.000 1.012 194 V HN 0.727 nan 8.190 nan 0.000 0.452 195 P HA 0.354 nan 4.420 nan 0.000 0.279 195 P C 0.729 177.927 177.300 -0.170 0.000 1.252 195 P CA -0.306 62.664 63.100 -0.217 0.000 0.811 195 P CB 1.199 32.843 31.700 -0.095 0.000 1.035 196 S N 0.126 115.631 115.700 -0.324 0.000 2.368 196 S HA -0.108 4.362 4.470 0.000 0.000 0.224 196 S C 0.898 175.214 174.600 -0.474 0.000 1.029 196 S CA 1.249 59.181 58.200 -0.447 0.000 0.988 196 S CB -0.620 62.077 63.200 -0.838 0.000 0.838 196 S HN 0.570 nan 8.310 nan 0.000 0.462 197 H N -0.523 118.546 119.070 -0.001 0.000 2.916 197 H HA 0.511 5.068 4.556 0.000 0.000 0.262 197 H C -0.306 175.057 175.328 0.059 0.000 1.178 197 H CA -0.150 55.879 56.048 -0.032 0.000 1.090 197 H CB 0.497 30.202 29.762 -0.094 0.000 1.657 197 H HN 0.117 nan 8.280 nan 0.000 0.601 198 S N 0.534 116.353 115.700 0.197 0.000 2.634 198 S HA 0.338 4.809 4.470 0.000 0.000 0.296 198 S C 0.106 174.798 174.600 0.154 0.000 1.104 198 S CA -0.793 57.513 58.200 0.176 0.000 0.920 198 S CB 2.813 66.085 63.200 0.119 0.000 1.111 198 S HN 0.104 nan 8.310 nan 0.000 0.493 199 E N 0.800 121.045 120.200 0.075 0.000 2.385 199 E HA 0.316 4.666 4.350 0.000 0.000 0.254 199 E C -0.249 176.281 176.600 -0.117 0.000 1.228 199 E CA -0.558 55.789 56.400 -0.088 0.000 0.956 199 E CB 0.364 30.051 29.700 -0.022 0.000 1.116 199 E HN 0.353 nan 8.360 nan 0.000 0.507 200 V N 0.759 120.581 119.914 -0.154 0.000 2.637 200 V HA 0.392 4.512 4.120 0.000 0.000 0.296 200 V C 0.860 176.922 176.094 -0.053 0.000 1.046 200 V CA 0.573 62.808 62.300 -0.107 0.000 1.066 200 V CB 0.767 32.526 31.823 -0.107 0.000 0.968 200 V HN 0.703 nan 8.190 nan 0.000 0.483 201 G N 3.186 111.961 108.800 -0.041 0.000 3.175 201 G HA2 0.702 4.662 3.960 0.000 0.000 0.255 201 G HA3 0.702 4.662 3.960 0.000 0.000 0.255 201 G C -1.118 173.773 174.900 -0.015 0.000 1.352 201 G CA -0.386 44.699 45.100 -0.025 0.000 1.037 201 G HN 0.733 nan 8.290 nan 0.000 0.556 202 D N -2.103 118.291 120.400 -0.010 0.000 2.668 202 D HA 0.530 5.170 4.640 0.000 0.000 0.249 202 D C 1.381 177.682 176.300 0.002 0.000 1.150 202 D CA 0.113 54.115 54.000 0.003 0.000 1.090 202 D CB 0.715 41.518 40.800 0.004 0.000 1.244 202 D HN 0.534 nan 8.370 nan 0.000 0.636 203 A N -0.435 122.391 122.820 0.010 0.000 2.125 203 A HA -0.083 4.237 4.320 0.000 0.000 0.219 203 A C 2.014 179.591 177.584 -0.010 0.000 1.156 203 A CA 1.442 53.482 52.037 0.006 0.000 0.671 203 A CB -1.088 17.918 19.000 0.010 0.000 0.794 203 A HN 0.409 nan 8.150 nan 0.000 0.459 204 S N -0.051 115.637 115.700 -0.019 0.000 2.387 204 S HA -0.162 4.308 4.470 0.000 0.000 0.230 204 S C 1.684 176.252 174.600 -0.053 0.000 1.035 204 S CA 1.547 59.726 58.200 -0.035 0.000 1.014 204 S CB -0.443 62.734 63.200 -0.038 0.000 0.836 204 S HN 0.627 nan 8.310 nan 0.000 0.466 205 L N 0.781 121.973 121.223 -0.051 0.000 2.275 205 L HA -0.062 4.278 4.340 0.000 0.000 0.215 205 L C 2.026 178.868 176.870 -0.047 0.000 1.119 205 L CA 0.729 55.526 54.840 -0.071 0.000 0.790 205 L CB -0.608 41.413 42.059 -0.062 0.000 0.919 205 L HN 0.309 nan 8.230 nan 0.000 0.443 206 L N 0.172 121.386 121.223 -0.015 0.000 2.141 206 L HA -0.196 4.144 4.340 0.000 0.000 0.209 206 L C 2.705 179.575 176.870 -0.001 0.000 1.094 206 L CA 1.302 56.154 54.840 0.022 0.000 0.763 206 L CB -0.394 41.685 42.059 0.035 0.000 0.908 206 L HN 0.300 nan 8.230 nan 0.000 0.437 207 K N 0.638 121.020 120.400 -0.030 0.000 2.137 207 K HA -0.071 4.249 4.320 0.000 0.000 0.202 207 K C 2.118 178.670 176.600 -0.081 0.000 1.052 207 K CA 0.686 56.947 56.287 -0.044 0.000 0.961 207 K CB 0.087 32.562 32.500 -0.042 0.000 0.741 207 K HN 0.211 nan 8.250 nan 0.000 0.452 208 L N 1.022 122.179 121.223 -0.111 0.000 2.046 208 L HA -0.149 4.191 4.340 0.000 0.000 0.208 208 L C 2.362 179.118 176.870 -0.190 0.000 1.077 208 L CA 1.593 56.333 54.840 -0.167 0.000 0.747 208 L CB -0.709 41.209 42.059 -0.234 0.000 0.896 208 L HN 0.282 nan 8.230 nan 0.000 0.432 209 T N 0.443 114.897 114.554 -0.167 0.000 2.684 209 T HA -0.218 4.132 4.350 0.000 0.000 0.267 209 T C 1.831 176.382 174.700 -0.248 0.000 1.036 209 T CA 1.564 63.532 62.100 -0.219 0.000 1.148 209 T CB -0.314 68.474 68.868 -0.134 0.000 0.863 209 T HN 0.163 nan 8.240 nan 0.000 0.436 210 L N 1.354 122.498 121.223 -0.132 0.000 2.042 210 L HA -0.071 4.269 4.340 0.000 0.000 0.210 210 L C 2.265 179.047 176.870 -0.146 0.000 1.076 210 L CA 1.857 56.632 54.840 -0.108 0.000 0.749 210 L CB -0.645 41.396 42.059 -0.029 0.000 0.893 210 L HN 0.244 nan 8.230 nan 0.000 0.432 211 E N -1.010 119.107 120.200 -0.138 0.000 2.077 211 E HA -0.236 4.114 4.350 0.000 0.000 0.193 211 E C 2.168 178.666 176.600 -0.170 0.000 0.989 211 E CA 1.265 57.587 56.400 -0.131 0.000 0.800 211 E CB -0.094 29.537 29.700 -0.114 0.000 0.746 211 E HN 0.569 nan 8.360 nan 0.000 0.452 212 Q N -0.218 119.443 119.800 -0.231 0.000 2.124 212 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 212 Q C 2.131 177.918 176.000 -0.355 0.000 0.977 212 Q CA 1.296 56.934 55.803 -0.275 0.000 0.850 212 Q CB -0.213 28.330 28.738 -0.325 0.000 0.901 212 Q HN 0.256 nan 8.270 nan 0.000 0.429 213 A N 0.335 122.875 122.820 -0.467 0.000 1.872 213 A HA -0.094 4.226 4.320 0.000 0.000 0.214 213 A C 2.455 179.900 177.584 -0.230 0.000 1.187 213 A CA 1.284 53.016 52.037 -0.509 0.000 0.614 213 A CB -0.708 17.909 19.000 -0.640 0.000 0.826 213 A HN 0.186 nan 8.150 nan 0.000 0.442 214 V N 0.439 120.257 119.914 -0.160 0.000 2.332 214 V HA -0.310 3.810 4.120 0.000 0.000 0.248 214 V C 2.569 178.613 176.094 -0.083 0.000 1.055 214 V CA 2.486 64.734 62.300 -0.087 0.000 1.038 214 V CB -0.638 31.145 31.823 -0.067 0.000 0.651 214 V HN 0.622 nan 8.190 nan 0.000 0.450 215 K N -0.105 120.231 120.400 -0.107 0.000 2.026 215 K HA -0.169 4.151 4.320 0.000 0.000 0.208 215 K C 2.192 178.746 176.600 -0.077 0.000 1.048 215 K CA 1.686 57.922 56.287 -0.084 0.000 0.929 215 K CB -0.641 31.803 32.500 -0.093 0.000 0.713 215 K HN 0.530 nan 8.250 nan 0.000 0.439 216 G N 1.416 110.149 108.800 -0.112 0.000 2.422 216 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 216 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 216 G C 1.382 176.259 174.900 -0.039 0.000 1.146 216 G CA 0.613 45.662 45.100 -0.085 0.000 0.769 216 G HN 0.272 nan 8.290 nan 0.000 0.547 217 L N 1.214 122.415 121.223 -0.037 0.000 2.056 217 L HA 0.044 4.385 4.340 0.000 0.000 0.207 217 L C 2.281 179.150 176.870 -0.002 0.000 1.078 217 L CA 1.605 56.444 54.840 -0.002 0.000 0.749 217 L CB -0.723 41.341 42.059 0.007 0.000 0.901 217 L HN 0.066 nan 8.230 nan 0.000 0.433 218 N N 0.098 118.790 118.700 -0.015 0.000 2.043 218 N HA -0.253 4.487 4.740 0.000 0.000 0.193 218 N C 1.793 177.300 175.510 -0.005 0.000 1.037 218 N CA 1.618 54.662 53.050 -0.010 0.000 0.851 218 N CB -0.332 38.145 38.487 -0.017 0.000 1.027 218 N HN 0.525 nan 8.380 nan 0.000 0.422 219 E N 0.698 120.893 120.200 -0.010 0.000 2.086 219 E HA -0.231 4.119 4.350 0.000 0.000 0.200 219 E C 1.840 178.443 176.600 0.006 0.000 1.012 219 E CA 1.954 58.352 56.400 -0.003 0.000 0.812 219 E CB -0.050 29.645 29.700 -0.008 0.000 0.743 219 E HN 0.451 nan 8.360 nan 0.000 0.453 220 S N 0.138 115.844 115.700 0.011 0.000 2.383 220 S HA -0.154 4.316 4.470 0.000 0.000 0.229 220 S C 1.778 176.389 174.600 0.019 0.000 1.030 220 S CA 1.055 59.267 58.200 0.021 0.000 1.002 220 S CB -0.186 63.033 63.200 0.031 0.000 0.829 220 S HN 0.090 nan 8.310 nan 0.000 0.467 221 K N 1.128 121.537 120.400 0.014 0.000 2.211 221 K HA 0.211 4.531 4.320 0.000 0.000 0.203 221 K C 0.861 177.467 176.600 0.011 0.000 1.050 221 K CA 0.537 56.831 56.287 0.013 0.000 0.945 221 K CB -0.562 31.944 32.500 0.010 0.000 0.732 221 K HN 0.474 nan 8.250 nan 0.000 0.451 222 K N 0.000 120.405 120.400 0.009 0.000 2.780 222 K HA 0.000 4.320 4.320 0.000 0.000 0.191 222 K CA 0.000 56.292 56.287 0.008 0.000 0.838 222 K CB 0.000 32.506 32.500 0.009 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543