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 1hna_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVFGNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.364 177.300 0.107 0.000 1.155 1 P CA 0.000 63.148 63.100 0.080 0.000 0.800 1 P CB 0.000 31.734 31.700 0.056 0.000 0.726 2 M N 0.296 119.984 119.600 0.146 0.000 2.291 2 M HA 0.472 4.959 4.480 0.013 0.000 0.324 2 M C 0.016 176.418 176.300 0.170 0.000 1.148 2 M CA 0.120 55.514 55.300 0.157 0.000 1.104 2 M CB 1.164 33.861 32.600 0.162 0.000 1.483 2 M HN 0.232 nan 8.290 nan 0.000 0.467 3 T N 2.620 117.270 114.554 0.161 0.000 2.786 3 T HA 0.548 4.906 4.350 0.013 0.000 0.283 3 T C -1.131 173.648 174.700 0.131 0.000 0.992 3 T CA -0.594 61.603 62.100 0.163 0.000 0.954 3 T CB 1.008 69.990 68.868 0.191 0.000 0.934 3 T HN 0.398 nan 8.240 nan 0.000 0.440 4 L N 3.785 125.051 121.223 0.072 0.000 2.287 4 L HA 0.788 5.136 4.340 0.013 0.000 0.287 4 L C 0.190 176.920 176.870 -0.232 0.000 1.022 4 L CA -0.006 54.793 54.840 -0.069 0.000 0.814 4 L CB 0.798 42.842 42.059 -0.025 0.000 1.217 4 L HN 0.713 nan 8.230 nan 0.000 0.420 5 G N 3.474 111.859 108.800 -0.691 0.000 2.415 5 G HA2 0.569 4.537 3.960 0.013 0.000 0.327 5 G HA3 0.569 4.537 3.960 0.013 0.000 0.327 5 G C -1.984 172.664 174.900 -0.419 0.000 1.182 5 G CA -0.220 44.396 45.100 -0.806 0.000 0.924 5 G HN 0.588 nan 8.290 nan 0.000 0.470 6 Y N 0.147 120.265 120.300 -0.304 0.000 2.814 6 Y HA 0.436 4.994 4.550 0.013 0.000 0.348 6 Y C -1.240 174.604 175.900 -0.094 0.000 1.245 6 Y CA -1.921 56.025 58.100 -0.256 0.000 1.086 6 Y CB 0.693 39.081 38.460 -0.120 0.000 1.373 6 Y HN 0.673 nan 8.280 nan 0.000 0.451 7 W N 2.497 123.311 121.300 -0.811 0.000 2.079 7 W HA 0.233 4.900 4.660 0.012 0.000 0.354 7 W C 0.866 177.301 176.519 -0.140 0.000 1.302 7 W CA 0.046 57.140 57.345 -0.418 0.000 1.281 7 W CB 0.293 29.406 29.460 -0.578 0.000 1.165 7 W HN 0.542 nan 8.180 nan 0.000 0.603 8 N N 2.268 121.109 118.700 0.235 0.000 3.103 8 N HA 0.100 4.847 4.740 0.013 0.000 0.305 8 N C -1.011 174.588 175.510 0.148 0.000 1.232 8 N CA -0.036 53.108 53.050 0.155 0.000 1.190 8 N CB -0.434 38.127 38.487 0.124 0.000 1.461 8 N HN 0.140 nan 8.380 nan 0.000 0.538 9 I N 0.576 121.266 120.570 0.200 0.000 3.093 9 I HA 0.112 4.290 4.170 0.013 0.000 0.308 9 I C 1.005 177.283 176.117 0.270 0.000 1.303 9 I CA -0.641 60.771 61.300 0.187 0.000 0.975 9 I CB 1.942 40.055 38.000 0.189 0.000 1.286 9 I HN 0.259 nan 8.210 nan 0.000 0.459 10 R N 2.245 122.821 120.500 0.127 0.000 2.070 10 R HA 0.009 4.356 4.340 0.013 0.000 0.227 10 R C 1.311 177.731 176.300 0.200 0.000 1.147 10 R CA 1.837 57.970 56.100 0.055 0.000 0.924 10 R CB -0.691 29.470 30.300 -0.232 0.000 0.827 10 R HN 0.928 nan 8.270 nan 0.000 0.431 11 G N 0.635 109.574 108.800 0.231 0.000 2.629 11 G HA2 -0.378 3.590 3.960 0.013 0.000 0.335 11 G HA3 -0.378 3.590 3.960 0.013 0.000 0.335 11 G C 0.766 175.798 174.900 0.221 0.000 1.347 11 G CA 0.789 46.198 45.100 0.515 0.000 0.979 11 G HN 0.400 nan 8.290 nan 0.000 0.534 12 L N 1.017 122.285 121.223 0.075 0.000 2.395 12 L HA 0.195 4.543 4.340 0.013 0.000 0.218 12 L C 3.156 179.825 176.870 -0.335 0.000 1.130 12 L CA 1.192 55.949 54.840 -0.139 0.000 0.826 12 L CB -0.354 41.632 42.059 -0.121 0.000 0.941 12 L HN 0.655 nan 8.230 nan 0.000 0.451 13 A N -1.558 120.886 122.820 -0.627 0.000 2.208 13 A HA -0.151 4.177 4.320 0.013 0.000 0.209 13 A C 1.851 179.394 177.584 -0.070 0.000 1.161 13 A CA 0.464 52.258 52.037 -0.405 0.000 0.782 13 A CB -0.513 18.202 19.000 -0.476 0.000 0.816 13 A HN 0.386 nan 8.150 nan 0.000 0.477 14 H N 0.588 119.619 119.070 -0.065 0.000 2.267 14 H HA -0.110 4.453 4.556 0.013 0.000 0.297 14 H C 2.295 177.695 175.328 0.120 0.000 1.080 14 H CA 2.374 58.457 56.048 0.059 0.000 1.278 14 H CB -0.086 29.711 29.762 0.058 0.000 1.365 14 H HN 0.393 nan 8.280 nan 0.000 0.489 15 S N -0.402 115.372 115.700 0.123 0.000 2.399 15 S HA -0.119 4.359 4.470 0.013 0.000 0.231 15 S C 2.303 176.933 174.600 0.050 0.000 1.022 15 S CA 1.343 59.617 58.200 0.124 0.000 0.983 15 S CB -0.215 63.060 63.200 0.125 0.000 0.803 15 S HN 0.372 nan 8.310 nan 0.000 0.480 16 I N 1.039 121.588 120.570 -0.035 0.000 2.202 16 I HA -0.162 4.016 4.170 0.013 0.000 0.242 16 I C 2.642 178.646 176.117 -0.189 0.000 1.091 16 I CA 1.101 62.330 61.300 -0.119 0.000 1.368 16 I CB -0.311 37.606 38.000 -0.139 0.000 1.058 16 I HN 0.151 nan 8.210 nan 0.000 0.410 17 R N 0.747 121.151 120.500 -0.159 0.000 2.091 17 R HA -0.150 4.198 4.340 0.013 0.000 0.238 17 R C 2.343 178.492 176.300 -0.252 0.000 1.136 17 R CA 1.382 57.348 56.100 -0.224 0.000 0.959 17 R CB -0.473 29.811 30.300 -0.026 0.000 0.856 17 R HN 0.325 nan 8.270 nan 0.000 0.437 18 L N 0.210 121.396 121.223 -0.061 0.000 2.046 18 L HA -0.196 4.151 4.340 0.013 0.000 0.208 18 L C 2.362 179.297 176.870 0.108 0.000 1.077 18 L CA 0.717 55.625 54.840 0.115 0.000 0.747 18 L CB -0.389 41.891 42.059 0.369 0.000 0.896 18 L HN 0.188 nan 8.230 nan 0.000 0.432 19 L N -0.430 120.736 121.223 -0.095 0.000 2.093 19 L HA -0.158 4.189 4.340 0.013 0.000 0.208 19 L C 2.272 178.975 176.870 -0.277 0.000 1.085 19 L CA 1.591 56.167 54.840 -0.440 0.000 0.755 19 L CB -0.327 41.362 42.059 -0.617 0.000 0.904 19 L HN 0.097 nan 8.230 nan 0.000 0.435 20 L N -0.839 120.196 121.223 -0.313 0.000 2.046 20 L HA -0.168 4.179 4.340 0.013 0.000 0.208 20 L C 2.635 179.362 176.870 -0.238 0.000 1.077 20 L CA 1.078 55.698 54.840 -0.367 0.000 0.747 20 L CB -0.618 40.987 42.059 -0.757 0.000 0.896 20 L HN 0.283 nan 8.230 nan 0.000 0.432 21 E N -0.578 119.488 120.200 -0.223 0.000 2.077 21 E HA -0.257 4.101 4.350 0.013 0.000 0.193 21 E C 2.003 178.563 176.600 -0.066 0.000 0.989 21 E CA 1.345 57.658 56.400 -0.146 0.000 0.800 21 E CB -0.373 29.132 29.700 -0.324 0.000 0.746 21 E HN 0.466 nan 8.360 nan 0.000 0.452 22 Y N 2.037 122.254 120.300 -0.138 0.000 2.165 22 Y HA -0.205 4.353 4.550 0.013 0.000 0.286 22 Y C 2.341 178.135 175.900 -0.178 0.000 1.155 22 Y CA 2.249 60.285 58.100 -0.107 0.000 1.164 22 Y CB -0.297 38.173 38.460 0.016 0.000 0.978 22 Y HN 0.060 nan 8.280 nan 0.000 0.513 23 T N -3.106 111.304 114.554 -0.240 0.000 3.129 23 T HA 0.060 4.418 4.350 0.013 0.000 0.251 23 T C 0.590 175.067 174.700 -0.371 0.000 1.117 23 T CA 0.565 62.384 62.100 -0.467 0.000 1.034 23 T CB -0.373 68.051 68.868 -0.740 0.000 0.968 23 T HN 0.368 nan 8.240 nan 0.000 0.526 24 D N 0.987 121.251 120.400 -0.227 0.000 2.708 24 D HA -0.143 4.505 4.640 0.013 0.000 0.236 24 D C -0.717 175.542 176.300 -0.067 0.000 1.146 24 D CA 0.368 54.294 54.000 -0.123 0.000 0.662 24 D CB -1.579 39.144 40.800 -0.128 0.000 1.059 24 D HN 0.521 nan 8.370 nan 0.000 0.428 25 S N -0.146 115.523 115.700 -0.051 0.000 2.545 25 S HA 0.299 4.777 4.470 0.013 0.000 0.275 25 S C 0.233 174.927 174.600 0.157 0.000 1.299 25 S CA -0.312 57.905 58.200 0.028 0.000 1.048 25 S CB 1.741 64.936 63.200 -0.009 0.000 0.938 25 S HN 0.311 nan 8.310 nan 0.000 0.496 26 S N 2.857 118.632 115.700 0.125 0.000 2.481 26 S HA 0.502 4.980 4.470 0.013 0.000 0.276 26 S C -0.854 173.870 174.600 0.206 0.000 1.247 26 S CA -0.445 57.823 58.200 0.113 0.000 1.053 26 S CB -0.421 62.814 63.200 0.058 0.000 0.925 26 S HN 0.621 nan 8.310 nan 0.000 0.491 27 Y N 1.505 121.801 120.300 -0.007 0.000 2.624 27 Y HA 0.694 5.252 4.550 0.014 0.000 0.334 27 Y C -1.271 174.629 175.900 -0.000 0.000 1.155 27 Y CA -1.252 56.848 58.100 0.000 0.000 1.046 27 Y CB 0.606 39.059 38.460 -0.011 0.000 1.316 27 Y HN 0.652 nan 8.280 nan 0.000 0.457 28 E N 0.873 121.082 120.200 0.015 0.000 2.312 28 E HA 0.584 4.942 4.350 0.013 0.000 0.267 28 E C -1.600 175.039 176.600 0.066 0.000 0.894 28 E CA -1.168 55.193 56.400 -0.065 0.000 0.773 28 E CB 3.031 32.717 29.700 -0.023 0.000 1.241 28 E HN 0.683 nan 8.360 nan 0.000 0.432 29 E N 1.195 121.407 120.200 0.019 0.000 2.171 29 E HA 0.235 4.593 4.350 0.013 0.000 0.271 29 E C -1.053 175.528 176.600 -0.030 0.000 0.916 29 E CA -1.113 55.313 56.400 0.044 0.000 0.774 29 E CB 1.791 31.537 29.700 0.078 0.000 1.128 29 E HN 0.198 nan 8.360 nan 0.000 0.403 30 K N 3.576 123.928 120.400 -0.080 0.000 2.292 30 K HA 0.197 4.525 4.320 0.013 0.000 0.270 30 K C -1.008 175.377 176.600 -0.357 0.000 1.062 30 K CA -0.306 55.866 56.287 -0.192 0.000 0.916 30 K CB 0.366 32.802 32.500 -0.107 0.000 1.166 30 K HN 0.226 nan 8.250 nan 0.000 0.458 31 K N 3.556 123.752 120.400 -0.339 0.000 2.138 31 K HA 0.310 4.638 4.320 0.013 0.000 0.263 31 K C -0.886 175.436 176.600 -0.463 0.000 0.965 31 K CA -0.805 55.307 56.287 -0.292 0.000 0.868 31 K CB 1.143 33.595 32.500 -0.081 0.000 1.083 31 K HN 0.381 nan 8.250 nan 0.000 0.443 32 Y N 0.272 120.536 120.300 -0.061 0.000 2.377 32 Y HA 0.269 4.827 4.550 0.013 0.000 0.339 32 Y C 0.403 176.433 175.900 0.217 0.000 1.011 32 Y CA -0.692 57.404 58.100 -0.007 0.000 1.093 32 Y CB 2.038 40.300 38.460 -0.330 0.000 1.201 32 Y HN 0.451 nan 8.280 nan 0.000 0.455 33 T N 3.857 118.642 114.554 0.384 0.000 2.925 33 T HA 0.558 4.916 4.350 0.013 0.000 0.285 33 T C -0.164 174.788 174.700 0.419 0.000 1.021 33 T CA -0.837 61.469 62.100 0.342 0.000 1.042 33 T CB 1.036 70.020 68.868 0.194 0.000 1.037 33 T HN 0.465 nan 8.240 nan 0.000 0.481 34 M N 1.226 120.990 119.600 0.273 0.000 2.598 34 M HA 0.471 4.959 4.480 0.013 0.000 0.317 34 M C 0.939 177.343 176.300 0.173 0.000 1.201 34 M CA -0.823 54.583 55.300 0.177 0.000 0.971 34 M CB 1.324 33.885 32.600 -0.066 0.000 1.657 34 M HN 0.826 nan 8.290 nan 0.000 0.470 35 G N 1.370 110.278 108.800 0.181 0.000 2.327 35 G HA2 -0.049 3.919 3.960 0.013 0.000 0.278 35 G HA3 -0.049 3.919 3.960 0.013 0.000 0.278 35 G C 0.668 175.600 174.900 0.055 0.000 1.145 35 G CA -0.191 44.971 45.100 0.103 0.000 1.097 35 G HN 0.985 nan 8.290 nan 0.000 0.430 36 D N 2.826 123.248 120.400 0.037 0.000 2.269 36 D HA -0.192 4.456 4.640 0.013 0.000 0.191 36 D C 1.696 177.939 176.300 -0.096 0.000 1.007 36 D CA 1.616 55.624 54.000 0.013 0.000 0.855 36 D CB 0.112 40.917 40.800 0.008 0.000 0.979 36 D HN 0.498 nan 8.370 nan 0.000 0.452 37 A N 0.255 122.988 122.820 -0.143 0.000 2.366 37 A HA 0.209 4.537 4.320 0.013 0.000 0.250 37 A C -1.605 175.689 177.584 -0.484 0.000 1.099 37 A CA -0.515 51.394 52.037 -0.214 0.000 0.794 37 A CB -0.313 18.607 19.000 -0.134 0.000 1.056 37 A HN 0.126 nan 8.150 nan 0.000 0.499 38 P HA -0.145 nan 4.420 nan 0.000 0.223 38 P C -0.357 176.651 177.300 -0.487 0.000 1.138 38 P CA 1.588 64.379 63.100 -0.515 0.000 0.787 38 P CB -0.020 31.555 31.700 -0.208 0.000 0.752 39 D N -1.015 119.148 120.400 -0.394 0.000 2.551 39 D HA 0.091 4.738 4.640 0.013 0.000 0.294 39 D C -0.330 175.883 176.300 -0.145 0.000 1.201 39 D CA -0.501 53.390 54.000 -0.181 0.000 0.941 39 D CB 0.063 40.811 40.800 -0.087 0.000 0.995 39 D HN 0.184 nan 8.370 nan 0.000 0.502 40 Y N 1.490 121.792 120.300 0.003 0.000 2.666 40 Y HA -0.090 4.468 4.550 0.013 0.000 0.337 40 Y C 1.327 177.239 175.900 0.021 0.000 1.188 40 Y CA -0.077 58.019 58.100 -0.007 0.000 1.952 40 Y CB -0.667 37.765 38.460 -0.046 0.000 1.950 40 Y HN 0.197 nan 8.280 nan 0.000 0.411 41 D N 2.816 123.301 120.400 0.141 0.000 2.383 41 D HA -0.079 4.569 4.640 0.013 0.000 0.275 41 D C 0.564 176.992 176.300 0.214 0.000 1.344 41 D CA 0.231 54.318 54.000 0.145 0.000 0.984 41 D CB 0.478 41.344 40.800 0.109 0.000 1.104 41 D HN 0.572 nan 8.370 nan 0.000 0.524 42 R N 1.968 122.615 120.500 0.245 0.000 2.388 42 R HA 0.065 4.413 4.340 0.013 0.000 0.247 42 R C 1.923 178.444 176.300 0.367 0.000 0.931 42 R CA -0.228 56.117 56.100 0.410 0.000 1.082 42 R CB 0.353 30.907 30.300 0.423 0.000 1.135 42 R HN 0.243 nan 8.270 nan 0.000 0.525 43 S N 1.453 117.294 115.700 0.235 0.000 2.419 43 S HA -0.226 4.252 4.470 0.013 0.000 0.235 43 S C 1.786 176.488 174.600 0.169 0.000 1.019 43 S CA 1.095 59.391 58.200 0.159 0.000 0.982 43 S CB -0.066 63.203 63.200 0.116 0.000 0.789 43 S HN 0.412 nan 8.310 nan 0.000 0.490 44 Q N -0.403 119.549 119.800 0.253 0.000 2.170 44 Q HA -0.157 4.191 4.340 0.013 0.000 0.203 44 Q C 1.893 178.094 176.000 0.335 0.000 0.976 44 Q CA 1.299 57.279 55.803 0.295 0.000 0.858 44 Q CB -0.116 28.835 28.738 0.357 0.000 0.907 44 Q HN 0.854 nan 8.270 nan 0.000 0.433 45 W N 0.272 121.554 121.300 -0.030 0.000 2.526 45 W HA -0.081 4.586 4.660 0.013 0.000 0.294 45 W C 1.349 177.728 176.519 -0.233 0.000 1.181 45 W CA 0.304 57.361 57.345 -0.480 0.000 1.373 45 W CB -0.160 28.764 29.460 -0.892 0.000 1.112 45 W HN 0.081 nan 8.180 nan 0.000 0.545 46 L N 1.770 122.815 121.223 -0.296 0.000 2.127 46 L HA -0.303 4.045 4.340 0.013 0.000 0.211 46 L C 2.077 178.784 176.870 -0.272 0.000 1.089 46 L CA 1.384 55.998 54.840 -0.377 0.000 0.757 46 L CB -1.107 40.903 42.059 -0.082 0.000 0.899 46 L HN 0.032 nan 8.230 nan 0.000 0.434 47 N N 0.435 119.055 118.700 -0.133 0.000 2.381 47 N HA -0.162 4.586 4.740 0.013 0.000 0.182 47 N C 1.328 176.778 175.510 -0.100 0.000 1.025 47 N CA 1.301 54.311 53.050 -0.067 0.000 0.888 47 N CB 0.006 38.500 38.487 0.011 0.000 0.965 47 N HN 0.641 nan 8.380 nan 0.000 0.438 48 E N -0.607 119.479 120.200 -0.190 0.000 2.630 48 E HA 0.110 4.468 4.350 0.013 0.000 0.218 48 E C 1.257 177.601 176.600 -0.428 0.000 0.977 48 E CA -0.217 56.077 56.400 -0.177 0.000 1.038 48 E CB 0.212 29.913 29.700 0.002 0.000 1.051 48 E HN 0.040 nan 8.360 nan 0.000 0.487 49 K N 1.000 120.878 120.400 -0.870 0.000 2.044 49 K HA -0.132 4.195 4.320 0.013 0.000 0.210 49 K C 0.527 176.596 176.600 -0.884 0.000 1.049 49 K CA 1.659 57.086 56.287 -1.433 0.000 0.927 49 K CB -0.125 31.362 32.500 -1.689 0.000 0.713 49 K HN 0.161 nan 8.250 nan 0.000 0.443 50 F N 0.383 120.116 119.950 -0.362 0.000 2.645 50 F HA 0.213 4.748 4.527 0.013 0.000 0.300 50 F C 0.700 176.397 175.800 -0.171 0.000 1.115 50 F CA 0.087 57.954 58.000 -0.222 0.000 1.355 50 F CB 0.646 39.539 39.000 -0.178 0.000 1.026 50 F HN -0.112 nan 8.300 nan 0.000 0.536 51 K N -0.102 120.257 120.400 -0.069 0.000 2.478 51 K HA 0.315 4.643 4.320 0.013 0.000 0.205 51 K C 0.963 177.520 176.600 -0.072 0.000 1.033 51 K CA 0.110 56.368 56.287 -0.047 0.000 1.091 51 K CB 0.476 32.955 32.500 -0.035 0.000 0.844 51 K HN 0.319 nan 8.250 nan 0.000 0.507 52 L N -0.588 120.562 121.223 -0.122 0.000 2.590 52 L HA 0.226 4.573 4.340 0.013 0.000 0.227 52 L C 1.061 177.852 176.870 -0.131 0.000 1.099 52 L CA 0.231 54.983 54.840 -0.147 0.000 0.872 52 L CB 0.501 42.399 42.059 -0.269 0.000 1.088 52 L HN 0.375 nan 8.230 nan 0.000 0.479 53 G N 1.007 109.744 108.800 -0.104 0.000 2.136 53 G HA2 -0.256 3.711 3.960 0.013 0.000 0.242 53 G HA3 -0.256 3.711 3.960 0.013 0.000 0.242 53 G C 0.119 174.960 174.900 -0.099 0.000 0.989 53 G CA -0.247 44.802 45.100 -0.086 0.000 0.682 53 G HN 0.189 nan 8.290 nan 0.000 0.522 54 L N 0.630 121.781 121.223 -0.121 0.000 2.331 54 L HA 0.295 4.643 4.340 0.013 0.000 0.278 54 L C 1.371 178.171 176.870 -0.117 0.000 1.106 54 L CA -0.716 54.063 54.840 -0.102 0.000 0.824 54 L CB 0.599 42.599 42.059 -0.099 0.000 1.142 54 L HN 0.050 nan 8.230 nan 0.000 0.443 55 D N 2.464 122.784 120.400 -0.133 0.000 2.117 55 D HA -0.119 4.528 4.640 0.013 0.000 0.197 55 D C 0.079 176.019 176.300 -0.600 0.000 0.987 55 D CA 1.936 55.723 54.000 -0.354 0.000 0.829 55 D CB 0.150 40.746 40.800 -0.341 0.000 0.961 55 D HN 0.289 nan 8.370 nan 0.000 0.460 56 F N 0.446 120.399 119.950 0.005 0.000 2.660 56 F HA 0.317 4.852 4.527 0.014 0.000 0.352 56 F C -2.368 173.435 175.800 0.004 0.000 1.257 56 F CA -2.178 55.831 58.000 0.015 0.000 1.200 56 F CB 1.423 40.437 39.000 0.024 0.000 1.473 56 F HN -0.352 nan 8.300 nan 0.000 0.561 57 P HA 0.051 nan 4.420 nan 0.000 0.263 57 P C -0.186 177.231 177.300 0.196 0.000 1.175 57 P CA 0.585 63.697 63.100 0.019 0.000 0.761 57 P CB 0.521 32.003 31.700 -0.364 0.000 0.794 58 N N 1.811 120.699 118.700 0.314 0.000 3.533 58 N HA 0.360 5.108 4.740 0.013 0.000 0.229 58 N C -2.077 173.406 175.510 -0.046 0.000 1.418 58 N CA -0.490 52.678 53.050 0.198 0.000 0.880 58 N CB 0.694 39.263 38.487 0.137 0.000 1.415 58 N HN 0.104 nan 8.380 nan 0.000 0.491 59 L N 1.945 123.036 121.223 -0.220 0.000 2.385 59 L HA 0.615 4.963 4.340 0.013 0.000 0.273 59 L C -2.044 174.897 176.870 0.118 0.000 0.990 59 L CA -1.471 53.209 54.840 -0.266 0.000 0.821 59 L CB 2.503 44.070 42.059 -0.821 0.000 1.279 59 L HN 0.452 nan 8.230 nan 0.000 0.412 60 P HA 0.286 nan 4.420 nan 0.000 0.278 60 P C -1.798 175.505 177.300 0.005 0.000 1.266 60 P CA -0.247 62.860 63.100 0.013 0.000 0.807 60 P CB 1.116 32.712 31.700 -0.174 0.000 1.094 61 Y N -1.049 119.238 120.300 -0.023 0.000 2.581 61 Y HA 0.768 5.326 4.550 0.012 0.000 0.345 61 Y C -1.816 174.085 175.900 0.001 0.000 1.036 61 Y CA -1.796 56.298 58.100 -0.010 0.000 1.042 61 Y CB 1.055 39.523 38.460 0.013 0.000 1.289 61 Y HN 0.247 nan 8.280 nan 0.000 0.471 62 L N 3.572 124.942 121.223 0.246 0.000 2.406 62 L HA 0.668 5.016 4.340 0.013 0.000 0.272 62 L C -1.970 174.997 176.870 0.160 0.000 0.980 62 L CA -0.735 54.193 54.840 0.147 0.000 0.831 62 L CB 1.580 43.657 42.059 0.029 0.000 1.253 62 L HN 0.655 nan 8.230 nan 0.000 0.406 63 I N 3.914 124.602 120.570 0.196 0.000 2.362 63 I HA 0.392 4.569 4.170 0.013 0.000 0.289 63 I C -0.681 175.508 176.117 0.119 0.000 0.994 63 I CA -0.328 61.053 61.300 0.134 0.000 1.158 63 I CB 1.325 39.415 38.000 0.149 0.000 1.315 63 I HN 0.578 nan 8.210 nan 0.000 0.451 64 D N 5.164 125.628 120.400 0.107 0.000 2.400 64 D HA 0.514 5.162 4.640 0.013 0.000 0.272 64 D C 0.767 177.162 176.300 0.159 0.000 1.220 64 D CA 0.492 54.589 54.000 0.161 0.000 0.897 64 D CB 0.844 41.797 40.800 0.256 0.000 1.134 64 D HN 0.838 nan 8.370 nan 0.000 0.507 65 G N 2.784 111.645 108.800 0.101 0.000 2.601 65 G HA2 -0.401 3.566 3.960 0.013 0.000 0.306 65 G HA3 -0.401 3.566 3.960 0.013 0.000 0.306 65 G C 1.184 176.087 174.900 0.005 0.000 1.172 65 G CA 0.982 46.117 45.100 0.059 0.000 0.966 65 G HN 0.771 nan 8.290 nan 0.000 0.542 66 T N -1.598 112.918 114.554 -0.064 0.000 3.081 66 T HA 0.288 4.646 4.350 0.013 0.000 0.255 66 T C 0.896 175.463 174.700 -0.223 0.000 1.113 66 T CA 1.332 63.335 62.100 -0.161 0.000 1.082 66 T CB -0.054 68.674 68.868 -0.234 0.000 0.939 66 T HN 0.742 nan 8.240 nan 0.000 0.506 67 H N 1.668 120.722 119.070 -0.027 0.000 2.604 67 H HA 0.493 5.057 4.556 0.013 0.000 0.306 67 H C -0.276 174.978 175.328 -0.123 0.000 1.075 67 H CA -0.328 55.660 56.048 -0.100 0.000 1.357 67 H CB 0.667 30.321 29.762 -0.179 0.000 1.426 67 H HN 0.173 nan 8.280 nan 0.000 0.470 68 K N 4.678 125.078 120.400 0.000 0.000 2.483 68 K HA 0.395 4.723 4.320 0.013 0.000 0.256 68 K C -1.013 175.573 176.600 -0.024 0.000 0.961 68 K CA -0.421 55.857 56.287 -0.016 0.000 0.873 68 K CB 1.789 34.270 32.500 -0.032 0.000 1.107 68 K HN 0.403 nan 8.250 nan 0.000 0.432 69 I N 1.871 122.419 120.570 -0.038 0.000 2.474 69 I HA 0.292 4.470 4.170 0.013 0.000 0.294 69 I C 0.407 176.551 176.117 0.046 0.000 1.005 69 I CA -0.489 60.788 61.300 -0.037 0.000 1.113 69 I CB 2.162 40.061 38.000 -0.170 0.000 1.289 69 I HN 0.615 nan 8.210 nan 0.000 0.436 70 T N 1.354 115.949 114.554 0.069 0.000 2.905 70 T HA 0.613 4.970 4.350 0.013 0.000 0.283 70 T C -0.925 173.804 174.700 0.047 0.000 1.031 70 T CA -0.770 61.386 62.100 0.093 0.000 1.002 70 T CB 1.621 70.572 68.868 0.138 0.000 1.200 70 T HN 0.482 nan 8.240 nan 0.000 0.560 71 Q N 0.366 120.189 119.800 0.038 0.000 2.476 71 Q HA -0.136 4.211 4.340 0.013 0.000 0.256 71 Q C 1.256 177.258 176.000 0.002 0.000 1.269 71 Q CA 0.685 56.495 55.803 0.012 0.000 0.627 71 Q CB -1.595 27.139 28.738 -0.007 0.000 0.751 71 Q HN 1.230 nan 8.270 nan 0.000 0.317 72 S N 1.426 117.125 115.700 -0.002 0.000 2.380 72 S HA -0.254 4.224 4.470 0.013 0.000 0.229 72 S C 1.240 175.844 174.600 0.007 0.000 1.043 72 S CA 1.682 59.873 58.200 -0.014 0.000 1.038 72 S CB 0.006 63.194 63.200 -0.021 0.000 0.872 72 S HN 0.621 nan 8.310 nan 0.000 0.456 73 N N 2.581 121.298 118.700 0.029 0.000 2.188 73 N HA 0.108 4.855 4.740 0.013 0.000 0.184 73 N C 1.981 177.476 175.510 -0.025 0.000 1.018 73 N CA 1.457 54.537 53.050 0.050 0.000 0.858 73 N CB -0.991 37.547 38.487 0.084 0.000 0.989 73 N HN 0.641 nan 8.380 nan 0.000 0.426 74 A N 0.966 123.771 122.820 -0.025 0.000 1.930 74 A HA -0.027 4.300 4.320 0.013 0.000 0.217 74 A C 2.302 179.863 177.584 -0.037 0.000 1.175 74 A CA 0.764 52.777 52.037 -0.041 0.000 0.627 74 A CB -0.553 18.433 19.000 -0.024 0.000 0.815 74 A HN 0.202 nan 8.150 nan 0.000 0.443 75 I N -0.431 120.122 120.570 -0.028 0.000 2.179 75 I HA -0.258 3.920 4.170 0.013 0.000 0.242 75 I C 2.392 178.500 176.117 -0.015 0.000 1.088 75 I CA 1.122 62.417 61.300 -0.008 0.000 1.357 75 I CB -0.373 37.612 38.000 -0.026 0.000 1.051 75 I HN 0.282 nan 8.210 nan 0.000 0.409 76 L N 0.180 121.364 121.223 -0.065 0.000 2.012 76 L HA -0.218 4.130 4.340 0.013 0.000 0.210 76 L C 2.787 179.486 176.870 -0.286 0.000 1.073 76 L CA 1.519 56.292 54.840 -0.112 0.000 0.748 76 L CB -0.581 41.494 42.059 0.027 0.000 0.891 76 L HN 0.156 nan 8.230 nan 0.000 0.431 77 R N -1.303 118.939 120.500 -0.431 0.000 2.096 77 R HA -0.221 4.127 4.340 0.013 0.000 0.235 77 R C 2.294 178.447 176.300 -0.246 0.000 1.127 77 R CA 1.669 57.445 56.100 -0.540 0.000 0.968 77 R CB -0.502 29.525 30.300 -0.455 0.000 0.861 77 R HN 0.296 nan 8.270 nan 0.000 0.440 78 Y N 1.458 121.617 120.300 -0.234 0.000 2.114 78 Y HA -0.203 4.354 4.550 0.012 0.000 0.284 78 Y C 1.914 177.719 175.900 -0.158 0.000 1.143 78 Y CA 1.551 59.541 58.100 -0.183 0.000 1.135 78 Y CB -0.259 38.108 38.460 -0.154 0.000 0.980 78 Y HN -0.092 nan 8.280 nan 0.000 0.499 79 I N 0.167 120.625 120.570 -0.186 0.000 2.252 79 I HA -0.262 3.916 4.170 0.013 0.000 0.245 79 I C 2.692 178.730 176.117 -0.131 0.000 1.102 79 I CA 1.140 62.323 61.300 -0.195 0.000 1.385 79 I CB -0.834 37.115 38.000 -0.086 0.000 1.064 79 I HN 0.314 nan 8.210 nan 0.000 0.414 80 A N 0.801 123.529 122.820 -0.155 0.000 1.908 80 A HA -0.252 4.076 4.320 0.013 0.000 0.218 80 A C 2.452 179.979 177.584 -0.095 0.000 1.181 80 A CA 1.761 53.742 52.037 -0.094 0.000 0.627 80 A CB -0.682 18.251 19.000 -0.111 0.000 0.818 80 A HN 0.326 nan 8.150 nan 0.000 0.445 81 R N -0.084 120.308 120.500 -0.179 0.000 2.105 81 R HA -0.138 4.209 4.340 0.013 0.000 0.239 81 R C 1.819 177.986 176.300 -0.221 0.000 1.135 81 R CA 1.831 57.827 56.100 -0.175 0.000 0.967 81 R CB -0.186 29.994 30.300 -0.199 0.000 0.861 81 R HN 0.535 nan 8.270 nan 0.000 0.442 82 K N -1.159 119.039 120.400 -0.338 0.000 2.439 82 K HA -0.054 4.274 4.320 0.013 0.000 0.197 82 K C 0.488 176.693 176.600 -0.658 0.000 1.041 82 K CA 0.690 56.679 56.287 -0.496 0.000 0.970 82 K CB 0.221 32.341 32.500 -0.633 0.000 0.773 82 K HN 0.363 nan 8.250 nan 0.000 0.479 83 H N 0.284 119.282 119.070 -0.119 0.000 2.575 83 H HA 0.190 4.753 4.556 0.013 0.000 0.256 83 H C -0.436 174.875 175.328 -0.029 0.000 1.162 83 H CA -0.306 55.700 56.048 -0.070 0.000 0.969 83 H CB 0.370 30.092 29.762 -0.066 0.000 1.796 83 H HN 0.151 nan 8.280 nan 0.000 0.607 84 N N 1.007 119.721 118.700 0.022 0.000 2.735 84 N HA -0.183 4.565 4.740 0.013 0.000 0.248 84 N C 0.035 175.593 175.510 0.079 0.000 1.083 84 N CA 0.363 53.438 53.050 0.041 0.000 0.703 84 N CB -1.552 36.961 38.487 0.044 0.000 1.005 84 N HN 0.455 nan 8.380 nan 0.000 0.550 85 L N -0.442 120.835 121.223 0.090 0.000 3.108 85 L HA 0.288 4.635 4.340 0.013 0.000 0.251 85 L C -0.045 176.938 176.870 0.189 0.000 1.315 85 L CA -0.181 54.736 54.840 0.129 0.000 1.048 85 L CB 0.476 42.607 42.059 0.119 0.000 1.432 85 L HN 0.159 nan 8.230 nan 0.000 0.543 86 C N -0.651 118.741 119.300 0.154 0.000 2.707 86 C HA 0.717 5.185 4.460 0.013 0.000 0.313 86 C C 1.090 176.175 174.990 0.157 0.000 1.209 86 C CA -1.147 57.987 59.018 0.194 0.000 1.635 86 C CB 1.410 29.219 27.740 0.114 0.000 2.206 86 C HN 0.569 nan 8.230 nan 0.000 0.485 87 G N 0.782 109.687 108.800 0.176 0.000 2.441 87 G HA2 0.355 4.323 3.960 0.013 0.000 0.243 87 G HA3 0.355 4.323 3.960 0.013 0.000 0.243 87 G C 0.223 175.186 174.900 0.104 0.000 1.281 87 G CA 0.085 45.267 45.100 0.136 0.000 0.854 87 G HN 0.915 nan 8.290 nan 0.000 0.560 88 E N 0.237 120.488 120.200 0.085 0.000 2.175 88 E HA 0.036 4.393 4.350 0.013 0.000 0.195 88 E C 1.675 178.310 176.600 0.058 0.000 0.934 88 E CA 0.416 56.855 56.400 0.066 0.000 0.870 88 E CB 0.246 29.980 29.700 0.057 0.000 0.838 88 E HN 0.562 nan 8.360 nan 0.000 0.474 89 S N 0.659 116.394 115.700 0.059 0.000 2.632 89 S HA 0.086 4.564 4.470 0.013 0.000 0.267 89 S C 1.050 175.684 174.600 0.057 0.000 1.276 89 S CA -0.558 57.673 58.200 0.052 0.000 0.998 89 S CB 1.843 65.071 63.200 0.047 0.000 0.953 89 S HN 0.196 nan 8.310 nan 0.000 0.547 90 E N 0.597 120.827 120.200 0.050 0.000 2.160 90 E HA -0.220 4.137 4.350 0.013 0.000 0.195 90 E C 1.577 178.213 176.600 0.060 0.000 0.991 90 E CA 1.212 57.643 56.400 0.051 0.000 0.810 90 E CB -0.087 29.638 29.700 0.042 0.000 0.742 90 E HN 0.635 nan 8.360 nan 0.000 0.466 91 K N 0.789 121.224 120.400 0.058 0.000 2.057 91 K HA -0.122 4.206 4.320 0.013 0.000 0.206 91 K C 1.819 178.470 176.600 0.084 0.000 1.050 91 K CA 1.532 57.858 56.287 0.065 0.000 0.935 91 K CB 0.058 32.589 32.500 0.052 0.000 0.715 91 K HN 0.175 nan 8.250 nan 0.000 0.439 92 E N -0.232 120.018 120.200 0.085 0.000 2.107 92 E HA -0.168 4.190 4.350 0.013 0.000 0.191 92 E C 2.083 178.756 176.600 0.121 0.000 0.982 92 E CA 0.948 57.411 56.400 0.105 0.000 0.809 92 E CB 0.050 29.810 29.700 0.100 0.000 0.756 92 E HN 0.361 nan 8.360 nan 0.000 0.459 93 Q N 0.367 120.231 119.800 0.107 0.000 2.079 93 Q HA -0.128 4.220 4.340 0.013 0.000 0.200 93 Q C 2.268 178.334 176.000 0.111 0.000 0.974 93 Q CA 0.993 56.864 55.803 0.113 0.000 0.840 93 Q CB -0.070 28.723 28.738 0.092 0.000 0.898 93 Q HN 0.337 nan 8.270 nan 0.000 0.430 94 I N 0.374 121.004 120.570 0.099 0.000 2.226 94 I HA -0.291 3.886 4.170 0.013 0.000 0.245 94 I C 2.470 178.657 176.117 0.117 0.000 1.100 94 I CA 1.193 62.549 61.300 0.093 0.000 1.374 94 I CB -0.218 37.831 38.000 0.082 0.000 1.057 94 I HN 0.145 nan 8.210 nan 0.000 0.413 95 R N 0.828 121.423 120.500 0.157 0.000 2.073 95 R HA -0.204 4.144 4.340 0.013 0.000 0.234 95 R C 2.279 178.693 176.300 0.190 0.000 1.134 95 R CA 1.899 58.140 56.100 0.234 0.000 0.952 95 R CB -0.339 30.134 30.300 0.289 0.000 0.850 95 R HN 0.567 nan 8.270 nan 0.000 0.433 96 E N 0.504 120.799 120.200 0.158 0.000 2.106 96 E HA -0.194 4.164 4.350 0.013 0.000 0.192 96 E C 0.959 177.627 176.600 0.113 0.000 0.984 96 E CA 1.371 57.839 56.400 0.113 0.000 0.806 96 E CB -0.119 29.659 29.700 0.131 0.000 0.750 96 E HN 0.213 nan 8.360 nan 0.000 0.458 97 D N 1.316 121.790 120.400 0.123 0.000 2.097 97 D HA -0.102 4.546 4.640 0.013 0.000 0.195 97 D C 2.153 178.486 176.300 0.055 0.000 0.989 97 D CA 1.099 55.160 54.000 0.103 0.000 0.827 97 D CB -0.195 40.656 40.800 0.085 0.000 0.966 97 D HN 0.300 nan 8.370 nan 0.000 0.456 98 I N 0.518 121.104 120.570 0.026 0.000 2.179 98 I HA -0.235 3.943 4.170 0.013 0.000 0.242 98 I C 2.472 178.534 176.117 -0.092 0.000 1.088 98 I CA 0.705 61.977 61.300 -0.046 0.000 1.357 98 I CB -0.192 37.756 38.000 -0.086 0.000 1.051 98 I HN -0.022 nan 8.210 nan 0.000 0.409 99 L N 0.396 121.579 121.223 -0.067 0.000 2.017 99 L HA -0.245 4.103 4.340 0.013 0.000 0.208 99 L C 2.682 179.568 176.870 0.026 0.000 1.073 99 L CA 1.588 56.369 54.840 -0.098 0.000 0.745 99 L CB -0.649 41.430 42.059 0.033 0.000 0.894 99 L HN 0.338 nan 8.230 nan 0.000 0.432 100 E N 0.363 120.604 120.200 0.068 0.000 2.097 100 E HA -0.258 4.100 4.350 0.013 0.000 0.196 100 E C 1.850 178.515 176.600 0.108 0.000 1.000 100 E CA 1.534 58.008 56.400 0.122 0.000 0.804 100 E CB 0.040 29.852 29.700 0.186 0.000 0.740 100 E HN 0.509 nan 8.360 nan 0.000 0.454 101 N N -0.002 118.728 118.700 0.050 0.000 2.300 101 N HA -0.142 4.606 4.740 0.013 0.000 0.179 101 N C 1.911 177.412 175.510 -0.015 0.000 1.016 101 N CA 0.856 53.920 53.050 0.023 0.000 0.876 101 N CB -0.128 38.362 38.487 0.004 0.000 0.979 101 N HN 0.178 nan 8.380 nan 0.000 0.432 102 Q N 0.614 120.362 119.800 -0.087 0.000 2.046 102 Q HA -0.013 4.335 4.340 0.013 0.000 0.200 102 Q C 1.573 177.507 176.000 -0.111 0.000 0.975 102 Q CA 1.423 57.125 55.803 -0.167 0.000 0.836 102 Q CB -0.360 28.185 28.738 -0.322 0.000 0.896 102 Q HN 0.188 nan 8.270 nan 0.000 0.428 103 F N -0.454 119.499 119.950 0.004 0.000 2.171 103 F HA -0.133 4.402 4.527 0.013 0.000 0.300 103 F C 2.135 177.929 175.800 -0.009 0.000 1.090 103 F CA 1.334 59.309 58.000 -0.041 0.000 1.293 103 F CB -0.590 38.300 39.000 -0.183 0.000 1.013 103 F HN 0.230 nan 8.300 nan 0.000 0.486 104 M N 0.429 120.129 119.600 0.166 0.000 2.117 104 M HA -0.186 4.302 4.480 0.013 0.000 0.262 104 M C 1.616 177.967 176.300 0.085 0.000 1.065 104 M CA 1.758 57.125 55.300 0.111 0.000 1.114 104 M CB -0.695 31.954 32.600 0.081 0.000 1.361 104 M HN -0.093 nan 8.290 nan 0.000 0.408 105 D N -0.548 119.886 120.400 0.056 0.000 2.097 105 D HA -0.116 4.531 4.640 0.013 0.000 0.195 105 D C 2.020 178.359 176.300 0.064 0.000 0.989 105 D CA 1.785 55.805 54.000 0.034 0.000 0.827 105 D CB -0.337 40.457 40.800 -0.010 0.000 0.966 105 D HN 0.377 nan 8.370 nan 0.000 0.456 106 S N 0.162 115.921 115.700 0.098 0.000 2.368 106 S HA -0.170 4.308 4.470 0.013 0.000 0.225 106 S C 1.873 176.564 174.600 0.153 0.000 1.030 106 S CA 0.928 59.215 58.200 0.146 0.000 0.999 106 S CB -0.062 63.282 63.200 0.240 0.000 0.844 106 S HN 0.263 nan 8.310 nan 0.000 0.459 107 R N 0.878 121.466 120.500 0.147 0.000 2.083 107 R HA -0.090 4.258 4.340 0.013 0.000 0.237 107 R C 2.112 178.491 176.300 0.132 0.000 1.137 107 R CA 1.558 57.741 56.100 0.139 0.000 0.951 107 R CB -0.292 30.090 30.300 0.137 0.000 0.851 107 R HN 0.250 nan 8.270 nan 0.000 0.434 108 M N 0.820 120.480 119.600 0.101 0.000 2.202 108 M HA -0.180 4.307 4.480 0.013 0.000 0.262 108 M C 2.071 178.407 176.300 0.060 0.000 1.063 108 M CA 1.675 57.016 55.300 0.069 0.000 1.097 108 M CB -0.842 31.783 32.600 0.042 0.000 1.382 108 M HN 0.305 nan 8.290 nan 0.000 0.413 109 Q N -0.527 119.322 119.800 0.082 0.000 2.119 109 Q HA -0.149 4.199 4.340 0.013 0.000 0.201 109 Q C 2.066 178.054 176.000 -0.021 0.000 0.972 109 Q CA 1.000 56.862 55.803 0.097 0.000 0.847 109 Q CB -0.187 28.680 28.738 0.216 0.000 0.903 109 Q HN 0.314 nan 8.270 nan 0.000 0.433 110 L N 0.403 121.589 121.223 -0.061 0.000 2.095 110 L HA 0.021 4.369 4.340 0.013 0.000 0.204 110 L C 2.143 178.974 176.870 -0.066 0.000 1.080 110 L CA 1.749 56.402 54.840 -0.311 0.000 0.759 110 L CB -0.791 41.139 42.059 -0.215 0.000 0.914 110 L HN 0.102 nan 8.230 nan 0.000 0.439 111 A N -0.231 122.681 122.820 0.154 0.000 1.940 111 A HA -0.303 4.024 4.320 0.013 0.000 0.219 111 A C 2.415 180.065 177.584 0.109 0.000 1.176 111 A CA 2.117 54.306 52.037 0.253 0.000 0.631 111 A CB -0.680 18.395 19.000 0.124 0.000 0.814 111 A HN 0.552 nan 8.150 nan 0.000 0.446 112 K N -0.142 120.276 120.400 0.030 0.000 1.991 112 K HA -0.068 4.260 4.320 0.013 0.000 0.212 112 K C 0.702 177.310 176.600 0.013 0.000 1.049 112 K CA 1.345 57.642 56.287 0.015 0.000 0.932 112 K CB -0.347 32.159 32.500 0.009 0.000 0.717 112 K HN 0.417 nan 8.250 nan 0.000 0.441 113 L N 1.385 122.576 121.223 -0.054 0.000 2.821 113 L HA 0.055 4.403 4.340 0.013 0.000 0.239 113 L C 0.920 177.709 176.870 -0.135 0.000 1.391 113 L CA -0.478 54.355 54.840 -0.010 0.000 1.231 113 L CB -0.159 41.883 42.059 -0.028 0.000 1.598 113 L HN 0.518 nan 8.230 nan 0.000 0.428 114 C N -1.386 117.866 119.300 -0.079 0.000 3.108 114 C HA 0.074 4.542 4.460 0.013 0.000 0.459 114 C C 1.482 176.348 174.990 -0.206 0.000 1.439 114 C CA -0.056 58.893 59.018 -0.115 0.000 2.376 114 C CB 0.033 27.905 27.740 0.219 0.000 2.844 114 C HN 0.525 nan 8.230 nan 0.000 0.516 115 Y N 1.900 122.125 120.300 -0.124 0.000 2.581 115 Y HA 0.305 4.863 4.550 0.013 0.000 0.346 115 Y C 0.074 175.912 175.900 -0.103 0.000 1.147 115 Y CA 0.536 58.536 58.100 -0.167 0.000 1.353 115 Y CB -0.474 37.834 38.460 -0.254 0.000 1.187 115 Y HN 0.426 nan 8.280 nan 0.000 0.505 116 D N -0.104 120.314 120.400 0.029 0.000 2.248 116 D HA 0.205 4.853 4.640 0.013 0.000 0.246 116 D C -1.608 174.733 176.300 0.068 0.000 1.027 116 D CA -2.365 51.672 54.000 0.060 0.000 0.853 116 D CB 1.836 42.691 40.800 0.092 0.000 1.243 116 D HN -0.129 nan 8.370 nan 0.000 0.462 117 P HA -0.050 nan 4.420 nan 0.000 0.214 117 P C -0.198 177.172 177.300 0.117 0.000 1.162 117 P CA 0.824 63.975 63.100 0.084 0.000 0.874 117 P CB 0.239 31.980 31.700 0.068 0.000 0.784 118 D N -0.448 120.020 120.400 0.112 0.000 3.057 118 D HA 0.085 4.732 4.640 0.013 0.000 0.246 118 D C 0.909 177.305 176.300 0.160 0.000 1.238 118 D CA -0.498 53.570 54.000 0.113 0.000 0.949 118 D CB -1.088 39.754 40.800 0.070 0.000 1.086 118 D HN -0.061 nan 8.370 nan 0.000 0.487 119 F N 1.618 121.587 119.950 0.032 0.000 2.120 119 F HA -0.207 4.327 4.527 0.013 0.000 0.300 119 F C 2.017 177.841 175.800 0.040 0.000 1.095 119 F CA 1.616 59.636 58.000 0.034 0.000 1.249 119 F CB 0.013 39.042 39.000 0.049 0.000 0.995 119 F HN 0.191 nan 8.300 nan 0.000 0.480 120 E N 0.271 120.428 120.200 -0.073 0.000 2.187 120 E HA -0.283 4.075 4.350 0.013 0.000 0.199 120 E C 2.053 178.567 176.600 -0.144 0.000 1.004 120 E CA 1.833 58.126 56.400 -0.179 0.000 0.813 120 E CB -0.108 29.565 29.700 -0.045 0.000 0.736 120 E HN 0.537 nan 8.360 nan 0.000 0.468 121 K N -0.332 120.032 120.400 -0.061 0.000 2.044 121 K HA -0.093 4.235 4.320 0.013 0.000 0.204 121 K C 2.146 178.726 176.600 -0.033 0.000 1.049 121 K CA 1.023 57.291 56.287 -0.032 0.000 0.945 121 K CB -0.028 32.476 32.500 0.005 0.000 0.724 121 K HN 0.107 nan 8.250 nan 0.000 0.440 122 L N 1.695 122.908 121.223 -0.016 0.000 2.341 122 L HA -0.004 4.344 4.340 0.013 0.000 0.214 122 L C 2.261 179.142 176.870 0.018 0.000 1.115 122 L CA 1.095 55.948 54.840 0.021 0.000 0.820 122 L CB -0.388 41.713 42.059 0.070 0.000 0.944 122 L HN 0.092 nan 8.230 nan 0.000 0.452 123 K N 0.977 121.306 120.400 -0.118 0.000 2.015 123 K HA -0.205 4.123 4.320 0.013 0.000 0.216 123 K C -0.588 176.059 176.600 0.078 0.000 1.052 123 K CA 2.163 58.405 56.287 -0.076 0.000 0.937 123 K CB -1.184 31.032 32.500 -0.473 0.000 0.719 123 K HN 0.221 nan 8.250 nan 0.000 0.446 124 P HA -0.122 nan 4.420 nan 0.000 0.221 124 P C 0.506 177.839 177.300 0.055 0.000 1.145 124 P CA 1.404 64.518 63.100 0.023 0.000 0.795 124 P CB 0.117 31.806 31.700 -0.017 0.000 0.775 125 E N -1.165 119.075 120.200 0.066 0.000 2.122 125 E HA -0.107 4.251 4.350 0.013 0.000 0.190 125 E C 2.004 178.657 176.600 0.088 0.000 0.977 125 E CA 0.566 57.003 56.400 0.061 0.000 0.820 125 E CB -1.108 28.622 29.700 0.050 0.000 0.770 125 E HN 0.212 nan 8.360 nan 0.000 0.462 126 Y N 0.873 121.188 120.300 0.025 0.000 2.207 126 Y HA -0.184 4.373 4.550 0.013 0.000 0.287 126 Y C 1.622 177.556 175.900 0.058 0.000 1.156 126 Y CA 1.450 59.561 58.100 0.018 0.000 1.182 126 Y CB -0.130 38.320 38.460 -0.017 0.000 0.979 126 Y HN 0.002 nan 8.280 nan 0.000 0.521 127 L N -0.039 121.283 121.223 0.165 0.000 2.191 127 L HA -0.245 4.102 4.340 0.013 0.000 0.212 127 L C 2.309 179.179 176.870 -0.000 0.000 1.103 127 L CA 1.400 56.313 54.840 0.122 0.000 0.769 127 L CB -0.463 41.702 42.059 0.177 0.000 0.908 127 L HN 0.357 nan 8.230 nan 0.000 0.438 128 Q N -0.725 119.065 119.800 -0.016 0.000 2.245 128 Q HA -0.058 4.290 4.340 0.013 0.000 0.201 128 Q C 2.286 178.247 176.000 -0.066 0.000 0.955 128 Q CA 1.210 56.998 55.803 -0.025 0.000 0.870 128 Q CB -0.013 28.718 28.738 -0.012 0.000 0.945 128 Q HN 0.535 nan 8.270 nan 0.000 0.461 129 A N 0.291 123.030 122.820 -0.135 0.000 2.030 129 A HA -0.032 4.296 4.320 0.013 0.000 0.215 129 A C 1.886 179.335 177.584 -0.226 0.000 1.164 129 A CA 0.153 52.088 52.037 -0.169 0.000 0.697 129 A CB -0.202 18.689 19.000 -0.180 0.000 0.827 129 A HN 0.274 nan 8.150 nan 0.000 0.457 130 L N 0.761 121.792 121.223 -0.321 0.000 2.013 130 L HA -0.098 4.250 4.340 0.013 0.000 0.212 130 L C -0.757 176.063 176.870 -0.083 0.000 1.073 130 L CA 2.475 57.154 54.840 -0.268 0.000 0.753 130 L CB -1.280 40.645 42.059 -0.224 0.000 0.890 130 L HN 0.151 nan 8.230 nan 0.000 0.432 131 P HA -0.219 nan 4.420 nan 0.000 0.216 131 P C 1.523 178.843 177.300 0.033 0.000 1.153 131 P CA 1.669 64.849 63.100 0.133 0.000 0.858 131 P CB -0.009 31.776 31.700 0.141 0.000 0.789 132 E N -0.855 119.321 120.200 -0.039 0.000 2.077 132 E HA -0.211 4.146 4.350 0.013 0.000 0.193 132 E C 1.951 178.443 176.600 -0.181 0.000 0.989 132 E CA 1.056 57.403 56.400 -0.087 0.000 0.800 132 E CB -0.462 29.183 29.700 -0.092 0.000 0.746 132 E HN 0.109 nan 8.360 nan 0.000 0.452 133 M N 0.185 119.664 119.600 -0.201 0.000 2.067 133 M HA -0.199 4.289 4.480 0.013 0.000 0.260 133 M C 1.989 178.109 176.300 -0.299 0.000 1.069 133 M CA 1.287 56.426 55.300 -0.268 0.000 1.117 133 M CB -0.027 32.473 32.600 -0.167 0.000 1.334 133 M HN 0.199 nan 8.290 nan 0.000 0.407 134 L N 0.787 121.858 121.223 -0.253 0.000 2.046 134 L HA -0.175 4.172 4.340 0.013 0.000 0.208 134 L C 2.411 178.818 176.870 -0.772 0.000 1.077 134 L CA 1.870 56.452 54.840 -0.431 0.000 0.747 134 L CB -1.055 40.646 42.059 -0.597 0.000 0.896 134 L HN 0.349 nan 8.230 nan 0.000 0.432 135 K N -0.491 119.479 120.400 -0.716 0.000 2.063 135 K HA -0.169 4.159 4.320 0.013 0.000 0.208 135 K C 2.075 178.555 176.600 -0.200 0.000 1.048 135 K CA 1.360 57.421 56.287 -0.377 0.000 0.928 135 K CB -0.145 32.348 32.500 -0.012 0.000 0.713 135 K HN 0.251 nan 8.250 nan 0.000 0.442 136 L N -0.243 120.827 121.223 -0.255 0.000 2.056 136 L HA -0.180 4.167 4.340 0.013 0.000 0.207 136 L C 2.266 179.031 176.870 -0.175 0.000 1.078 136 L CA 1.116 55.806 54.840 -0.250 0.000 0.749 136 L CB -0.567 41.250 42.059 -0.403 0.000 0.901 136 L HN 0.203 nan 8.230 nan 0.000 0.433 137 Y N -0.559 119.673 120.300 -0.114 0.000 2.242 137 Y HA -0.204 4.353 4.550 0.012 0.000 0.291 137 Y C 3.077 179.041 175.900 0.106 0.000 1.137 137 Y CA 1.265 59.383 58.100 0.030 0.000 1.181 137 Y CB -0.813 37.660 38.460 0.021 0.000 0.989 137 Y HN 0.096 nan 8.280 nan 0.000 0.527 138 S N -0.403 115.361 115.700 0.107 0.000 2.356 138 S HA -0.244 4.234 4.470 0.013 0.000 0.223 138 S C 2.234 176.896 174.600 0.104 0.000 1.032 138 S CA 1.485 59.738 58.200 0.089 0.000 1.005 138 S CB -0.387 62.863 63.200 0.082 0.000 0.867 138 S HN 0.570 nan 8.310 nan 0.000 0.449 139 Q N -0.181 119.678 119.800 0.098 0.000 2.045 139 Q HA -0.203 4.144 4.340 0.013 0.000 0.206 139 Q C 1.938 178.023 176.000 0.141 0.000 0.991 139 Q CA 1.888 57.751 55.803 0.100 0.000 0.851 139 Q CB -0.761 28.025 28.738 0.079 0.000 0.911 139 Q HN 0.597 nan 8.270 nan 0.000 0.418 140 F N 1.055 121.021 119.950 0.026 0.000 2.075 140 F HA -0.220 4.313 4.527 0.009 0.000 0.297 140 F C 2.296 178.100 175.800 0.007 0.000 1.113 140 F CA 1.489 59.521 58.000 0.053 0.000 1.218 140 F CB -0.684 38.398 39.000 0.137 0.000 0.984 140 F HN 0.225 nan 8.300 nan 0.000 0.472 141 L N 0.196 121.446 121.223 0.045 0.000 2.042 141 L HA 0.051 4.399 4.340 0.013 0.000 0.210 141 L C 1.851 178.583 176.870 -0.231 0.000 1.076 141 L CA 1.796 56.443 54.840 -0.322 0.000 0.749 141 L CB -1.340 40.401 42.059 -0.531 0.000 0.893 141 L HN 0.488 nan 8.230 nan 0.000 0.432 142 G N -0.736 107.996 108.800 -0.112 0.000 2.629 142 G HA2 -0.412 3.556 3.960 0.013 0.000 0.313 142 G HA3 -0.412 3.556 3.960 0.013 0.000 0.313 142 G C 0.868 175.711 174.900 -0.095 0.000 1.217 142 G CA 0.527 45.577 45.100 -0.085 0.000 0.994 142 G HN 0.296 nan 8.290 nan 0.000 0.549 143 K N 1.734 122.075 120.400 -0.098 0.000 2.372 143 K HA 0.165 4.492 4.320 0.013 0.000 0.200 143 K C 1.139 177.667 176.600 -0.121 0.000 1.022 143 K CA 0.284 56.516 56.287 -0.092 0.000 1.125 143 K CB 0.539 32.999 32.500 -0.066 0.000 0.855 143 K HN 0.711 nan 8.250 nan 0.000 0.524 144 Q N 1.585 121.292 119.800 -0.155 0.000 2.327 144 Q HA 0.077 4.424 4.340 0.013 0.000 0.254 144 Q C -1.554 174.306 176.000 -0.233 0.000 0.952 144 Q CA -1.557 54.148 55.803 -0.163 0.000 0.884 144 Q CB 0.540 29.184 28.738 -0.157 0.000 1.224 144 Q HN -0.095 nan 8.270 nan 0.000 0.422 145 P HA -0.128 nan 4.420 nan 0.000 0.219 145 P C -0.669 176.153 177.300 -0.797 0.000 1.150 145 P CA 1.221 63.954 63.100 -0.611 0.000 0.814 145 P CB 0.307 31.583 31.700 -0.707 0.000 0.787 146 W N -2.615 118.718 121.300 0.054 0.000 2.902 146 W HA 0.423 5.089 4.660 0.011 0.000 0.346 146 W C 1.016 177.513 176.519 -0.038 0.000 1.139 146 W CA -1.018 56.408 57.345 0.135 0.000 1.139 146 W CB 0.225 29.786 29.460 0.169 0.000 1.439 146 W HN -0.334 nan 8.180 nan 0.000 0.558 147 F N 0.702 120.852 119.950 0.334 0.000 2.269 147 F HA -0.115 4.419 4.527 0.011 0.000 0.301 147 F C 1.804 177.685 175.800 0.135 0.000 1.082 147 F CA 1.374 59.476 58.000 0.170 0.000 1.360 147 F CB -0.085 39.017 39.000 0.170 0.000 1.041 147 F HN 0.130 nan 8.300 nan 0.000 0.512 148 L N -1.562 119.842 121.223 0.301 0.000 2.640 148 L HA 0.353 4.701 4.340 0.013 0.000 0.230 148 L C 1.202 178.150 176.870 0.130 0.000 1.123 148 L CA 0.582 55.538 54.840 0.193 0.000 0.900 148 L CB -0.357 41.814 42.059 0.187 0.000 1.146 148 L HN 0.336 nan 8.230 nan 0.000 0.484 149 G N -0.108 108.780 108.800 0.145 0.000 2.217 149 G HA2 -0.184 3.784 3.960 0.013 0.000 0.126 149 G HA3 -0.184 3.784 3.960 0.013 0.000 0.126 149 G C -0.487 174.515 174.900 0.169 0.000 1.293 149 G CA -0.128 45.031 45.100 0.099 0.000 1.219 149 G HN -0.018 nan 8.290 nan 0.000 0.477 150 D N 1.442 121.938 120.400 0.160 0.000 2.355 150 D HA 0.115 4.762 4.640 0.013 0.000 0.218 150 D C 1.013 177.531 176.300 0.363 0.000 1.004 150 D CA 1.286 55.406 54.000 0.200 0.000 0.880 150 D CB 0.221 41.091 40.800 0.116 0.000 0.911 150 D HN 0.650 nan 8.370 nan 0.000 0.528 151 K N 0.135 120.739 120.400 0.340 0.000 2.318 151 K HA 0.459 4.787 4.320 0.013 0.000 0.249 151 K C -0.526 176.096 176.600 0.036 0.000 0.942 151 K CA -0.838 55.587 56.287 0.229 0.000 0.808 151 K CB 2.395 34.971 32.500 0.125 0.000 1.189 151 K HN -0.189 nan 8.250 nan 0.000 0.428 152 I N 3.012 123.340 120.570 -0.403 0.000 2.529 152 I HA 0.134 4.312 4.170 0.013 0.000 0.284 152 I C -0.535 175.485 176.117 -0.163 0.000 1.082 152 I CA 0.392 61.277 61.300 -0.692 0.000 1.406 152 I CB 0.863 38.150 38.000 -1.190 0.000 1.405 152 I HN 1.031 nan 8.210 nan 0.000 0.548 153 T N 2.838 117.382 114.554 -0.018 0.000 2.831 153 T HA 0.294 4.651 4.350 0.013 0.000 0.287 153 T C 0.662 175.503 174.700 0.235 0.000 1.070 153 T CA -0.516 61.663 62.100 0.132 0.000 1.010 153 T CB 0.941 69.894 68.868 0.141 0.000 1.264 153 T HN 0.544 nan 8.240 nan 0.000 0.532 154 F N 1.355 121.385 119.950 0.133 0.000 2.250 154 F HA -0.039 4.494 4.527 0.010 0.000 0.301 154 F C 1.990 177.920 175.800 0.217 0.000 1.077 154 F CA 1.323 59.407 58.000 0.139 0.000 1.348 154 F CB -1.434 37.564 39.000 -0.004 0.000 1.040 154 F HN 0.361 nan 8.300 nan 0.000 0.509 155 V N -1.409 118.057 119.914 -0.746 0.000 2.720 155 V HA -0.203 3.924 4.120 0.013 0.000 0.256 155 V C 1.800 177.746 176.094 -0.246 0.000 1.082 155 V CA 2.053 64.001 62.300 -0.588 0.000 1.101 155 V CB -0.977 30.569 31.823 -0.462 0.000 0.693 155 V HN 0.342 nan 8.190 nan 0.000 0.479 156 D N 0.364 120.767 120.400 0.005 0.000 2.219 156 D HA -0.086 4.562 4.640 0.013 0.000 0.205 156 D C 1.885 178.104 176.300 -0.135 0.000 0.970 156 D CA 1.434 55.513 54.000 0.133 0.000 0.851 156 D CB -0.145 40.794 40.800 0.232 0.000 0.943 156 D HN 0.583 nan 8.370 nan 0.000 0.488 157 F N 0.870 120.761 119.950 -0.099 0.000 2.259 157 F HA 0.027 4.561 4.527 0.012 0.000 0.298 157 F C 2.403 178.096 175.800 -0.179 0.000 1.088 157 F CA 0.371 58.295 58.000 -0.126 0.000 1.358 157 F CB -0.348 38.659 39.000 0.012 0.000 1.040 157 F HN -0.097 nan 8.300 nan 0.000 0.505 158 I N -0.413 120.105 120.570 -0.087 0.000 2.233 158 I HA -0.220 3.958 4.170 0.013 0.000 0.243 158 I C 2.646 178.384 176.117 -0.630 0.000 1.093 158 I CA 1.026 62.174 61.300 -0.253 0.000 1.380 158 I CB -0.743 37.108 38.000 -0.248 0.000 1.067 158 I HN 0.072 nan 8.210 nan 0.000 0.413 159 A N 0.535 122.764 122.820 -0.984 0.000 1.883 159 A HA -0.315 4.013 4.320 0.013 0.000 0.217 159 A C 2.329 179.569 177.584 -0.572 0.000 1.186 159 A CA 1.932 53.104 52.037 -1.441 0.000 0.624 159 A CB -1.205 17.000 19.000 -1.325 0.000 0.822 159 A HN 0.543 nan 8.150 nan 0.000 0.444 160 Y N 1.019 121.108 120.300 -0.352 0.000 2.128 160 Y HA -0.266 4.292 4.550 0.012 0.000 0.284 160 Y C 2.061 177.837 175.900 -0.208 0.000 1.154 160 Y CA 2.223 60.151 58.100 -0.287 0.000 1.149 160 Y CB -0.589 37.260 38.460 -1.018 0.000 0.976 160 Y HN 0.460 nan 8.280 nan 0.000 0.505 161 D N -0.287 119.914 120.400 -0.332 0.000 2.092 161 D HA -0.215 4.433 4.640 0.013 0.000 0.193 161 D C 2.318 178.463 176.300 -0.259 0.000 0.994 161 D CA 2.406 56.274 54.000 -0.220 0.000 0.828 161 D CB -0.528 40.282 40.800 0.017 0.000 0.963 161 D HN 0.331 nan 8.370 nan 0.000 0.450 162 V N -0.763 119.001 119.914 -0.249 0.000 2.453 162 V HA -0.072 4.056 4.120 0.013 0.000 0.247 162 V C 2.395 178.420 176.094 -0.114 0.000 1.048 162 V CA 1.185 63.400 62.300 -0.142 0.000 1.049 162 V CB -0.671 31.123 31.823 -0.048 0.000 0.672 162 V HN 0.273 nan 8.190 nan 0.000 0.457 163 L N 0.044 121.163 121.223 -0.172 0.000 2.056 163 L HA -0.049 4.298 4.340 0.013 0.000 0.207 163 L C 2.995 179.828 176.870 -0.062 0.000 1.078 163 L CA 2.023 56.827 54.840 -0.060 0.000 0.749 163 L CB -0.709 41.348 42.059 -0.002 0.000 0.901 163 L HN 0.407 nan 8.230 nan 0.000 0.433 164 E N 0.827 120.884 120.200 -0.239 0.000 2.106 164 E HA -0.232 4.126 4.350 0.013 0.000 0.192 164 E C 2.254 178.791 176.600 -0.105 0.000 0.984 164 E CA 1.085 57.340 56.400 -0.243 0.000 0.806 164 E CB 0.072 29.374 29.700 -0.664 0.000 0.750 164 E HN 0.318 nan 8.360 nan 0.000 0.458 165 R N 0.107 120.536 120.500 -0.118 0.000 2.120 165 R HA -0.076 4.272 4.340 0.013 0.000 0.234 165 R C 1.860 178.241 176.300 0.136 0.000 1.123 165 R CA 1.635 57.722 56.100 -0.021 0.000 0.975 165 R CB -0.056 30.201 30.300 -0.071 0.000 0.866 165 R HN 0.160 nan 8.270 nan 0.000 0.446 166 N N -0.323 118.451 118.700 0.124 0.000 2.354 166 N HA -0.138 4.610 4.740 0.013 0.000 0.179 166 N C 1.616 177.288 175.510 0.270 0.000 1.021 166 N CA 0.523 53.713 53.050 0.234 0.000 0.887 166 N CB 0.118 38.727 38.487 0.204 0.000 0.974 166 N HN 0.238 nan 8.380 nan 0.000 0.437 167 Q N 0.807 120.711 119.800 0.174 0.000 2.084 167 Q HA -0.140 4.208 4.340 0.013 0.000 0.202 167 Q C 2.029 178.128 176.000 0.165 0.000 0.978 167 Q CA 1.612 57.509 55.803 0.158 0.000 0.844 167 Q CB 0.097 28.904 28.738 0.115 0.000 0.898 167 Q HN 0.394 nan 8.270 nan 0.000 0.426 168 V N -1.282 118.737 119.914 0.174 0.000 2.453 168 V HA -0.157 3.971 4.120 0.013 0.000 0.247 168 V C 2.003 178.259 176.094 0.269 0.000 1.048 168 V CA 1.576 63.983 62.300 0.178 0.000 1.049 168 V CB -1.023 30.878 31.823 0.130 0.000 0.672 168 V HN 0.425 nan 8.190 nan 0.000 0.457 169 F N 2.315 122.392 119.950 0.212 0.000 2.046 169 F HA 0.048 4.583 4.527 0.014 0.000 0.297 169 F C 1.356 177.239 175.800 0.138 0.000 1.123 169 F CA 2.136 60.252 58.000 0.192 0.000 1.199 169 F CB 0.110 39.148 39.000 0.063 0.000 0.972 169 F HN 0.430 nan 8.300 nan 0.000 0.474 170 E N -0.031 120.223 120.200 0.091 0.000 2.649 170 E HA 0.250 4.608 4.350 0.013 0.000 0.310 170 E C -2.124 174.535 176.600 0.099 0.000 1.036 170 E CA -2.155 54.231 56.400 -0.024 0.000 0.772 170 E CB 1.035 30.689 29.700 -0.077 0.000 1.513 170 E HN -0.012 nan 8.360 nan 0.000 0.384 171 P HA -0.174 nan 4.420 nan 0.000 0.218 171 P C 1.035 178.388 177.300 0.088 0.000 1.149 171 P CA 1.151 64.306 63.100 0.093 0.000 0.817 171 P CB 0.246 31.988 31.700 0.070 0.000 0.785 172 S N -1.036 114.701 115.700 0.061 0.000 2.442 172 S HA -0.144 4.334 4.470 0.013 0.000 0.236 172 S C 2.092 176.735 174.600 0.071 0.000 1.007 172 S CA 1.243 59.472 58.200 0.048 0.000 0.965 172 S CB -1.832 61.381 63.200 0.022 0.000 0.773 172 S HN 0.155 nan 8.310 nan 0.000 0.504 173 C N 1.184 120.557 119.300 0.122 0.000 2.440 173 C HA 0.183 4.651 4.460 0.013 0.000 0.278 173 C C 2.565 177.721 174.990 0.276 0.000 1.295 173 C CA 0.188 59.320 59.018 0.192 0.000 1.738 173 C CB -1.357 26.520 27.740 0.228 0.000 1.987 173 C HN 0.514 nan 8.230 nan 0.000 0.492 174 L N 0.755 122.120 121.223 0.237 0.000 2.217 174 L HA -0.064 4.284 4.340 0.013 0.000 0.211 174 L C 2.081 179.070 176.870 0.199 0.000 1.107 174 L CA 1.806 56.808 54.840 0.270 0.000 0.783 174 L CB -1.338 40.844 42.059 0.205 0.000 0.919 174 L HN 0.400 nan 8.230 nan 0.000 0.442 175 D N 0.236 120.700 120.400 0.108 0.000 2.178 175 D HA -0.128 4.519 4.640 0.013 0.000 0.201 175 D C 2.105 178.379 176.300 -0.043 0.000 0.980 175 D CA 1.282 55.306 54.000 0.039 0.000 0.842 175 D CB 0.326 41.137 40.800 0.018 0.000 0.948 175 D HN 0.258 nan 8.370 nan 0.000 0.472 176 A N -0.072 122.664 122.820 -0.140 0.000 2.121 176 A HA -0.063 4.264 4.320 0.013 0.000 0.218 176 A C 0.464 177.616 177.584 -0.720 0.000 1.154 176 A CA 0.566 52.322 52.037 -0.469 0.000 0.679 176 A CB -0.259 18.339 19.000 -0.669 0.000 0.795 176 A HN 0.110 nan 8.150 nan 0.000 0.458 177 F N -0.406 119.576 119.950 0.053 0.000 2.564 177 F HA 0.326 4.861 4.527 0.014 0.000 0.368 177 F C -1.705 174.132 175.800 0.062 0.000 1.127 177 F CA -2.254 55.781 58.000 0.059 0.000 1.170 177 F CB 1.410 40.457 39.000 0.080 0.000 1.397 177 F HN 0.003 nan 8.300 nan 0.000 0.493 178 P HA -0.167 nan 4.420 nan 0.000 0.222 178 P C 1.268 178.638 177.300 0.115 0.000 1.147 178 P CA 1.175 64.335 63.100 0.100 0.000 0.790 178 P CB 0.531 32.260 31.700 0.048 0.000 0.780 179 N N 0.484 119.266 118.700 0.135 0.000 2.043 179 N HA -0.122 4.626 4.740 0.013 0.000 0.193 179 N C 1.890 177.481 175.510 0.134 0.000 1.037 179 N CA 1.295 54.406 53.050 0.102 0.000 0.851 179 N CB -0.927 37.624 38.487 0.107 0.000 1.027 179 N HN 0.124 nan 8.380 nan 0.000 0.422 180 L N 0.200 121.540 121.223 0.194 0.000 2.072 180 L HA -0.050 4.298 4.340 0.013 0.000 0.205 180 L C 2.475 179.513 176.870 0.280 0.000 1.079 180 L CA 0.890 55.871 54.840 0.236 0.000 0.752 180 L CB -0.455 41.739 42.059 0.225 0.000 0.906 180 L HN 0.202 nan 8.230 nan 0.000 0.436 181 K N 0.387 120.919 120.400 0.221 0.000 2.063 181 K HA -0.208 4.120 4.320 0.013 0.000 0.208 181 K C 1.645 178.339 176.600 0.157 0.000 1.048 181 K CA 1.836 58.232 56.287 0.182 0.000 0.928 181 K CB 0.030 32.614 32.500 0.140 0.000 0.713 181 K HN 0.229 nan 8.250 nan 0.000 0.442 182 D N -0.057 120.419 120.400 0.126 0.000 2.178 182 D HA -0.154 4.494 4.640 0.013 0.000 0.202 182 D C 1.574 177.911 176.300 0.062 0.000 0.974 182 D CA 0.727 54.767 54.000 0.068 0.000 0.841 182 D CB -0.230 40.587 40.800 0.027 0.000 0.953 182 D HN 0.218 nan 8.370 nan 0.000 0.478 183 F N 1.461 121.412 119.950 0.002 0.000 2.102 183 F HA -0.134 4.401 4.527 0.014 0.000 0.298 183 F C 2.115 178.007 175.800 0.153 0.000 1.105 183 F CA 1.151 59.153 58.000 0.004 0.000 1.239 183 F CB -0.291 38.730 39.000 0.036 0.000 0.991 183 F HN -0.152 nan 8.300 nan 0.000 0.474 184 I N -0.319 120.374 120.570 0.206 0.000 2.163 184 I HA -0.351 3.827 4.170 0.013 0.000 0.243 184 I C 2.453 178.659 176.117 0.147 0.000 1.085 184 I CA 1.657 63.107 61.300 0.251 0.000 1.347 184 I CB -0.715 37.467 38.000 0.303 0.000 1.044 184 I HN 0.130 nan 8.210 nan 0.000 0.408 185 S N 0.046 115.796 115.700 0.085 0.000 2.383 185 S HA -0.193 4.285 4.470 0.013 0.000 0.227 185 S C 2.046 176.632 174.600 -0.024 0.000 1.026 185 S CA 1.157 59.381 58.200 0.039 0.000 0.981 185 S CB -0.319 62.900 63.200 0.032 0.000 0.818 185 S HN 0.369 nan 8.310 nan 0.000 0.472 186 R N -0.017 120.433 120.500 -0.084 0.000 2.115 186 R HA -0.060 4.287 4.340 0.013 0.000 0.230 186 R C 2.033 178.306 176.300 -0.044 0.000 1.111 186 R CA 1.152 57.180 56.100 -0.120 0.000 0.976 186 R CB -0.326 29.799 30.300 -0.292 0.000 0.870 186 R HN 0.425 nan 8.270 nan 0.000 0.445 187 F N 1.544 121.341 119.950 -0.254 0.000 2.098 187 F HA -0.065 4.469 4.527 0.013 0.000 0.294 187 F C 1.774 177.368 175.800 -0.345 0.000 1.107 187 F CA 1.651 59.459 58.000 -0.319 0.000 1.234 187 F CB 0.008 38.628 39.000 -0.633 0.000 1.002 187 F HN 0.039 nan 8.300 nan 0.000 0.472 188 E N -0.363 119.757 120.200 -0.133 0.000 2.265 188 E HA -0.134 4.223 4.350 0.013 0.000 0.196 188 E C 2.158 178.661 176.600 -0.162 0.000 0.996 188 E CA 0.778 57.085 56.400 -0.155 0.000 0.832 188 E CB -0.495 29.197 29.700 -0.015 0.000 0.756 188 E HN 0.556 nan 8.360 nan 0.000 0.491 189 G N 0.584 109.305 108.800 -0.131 0.000 2.920 189 G HA2 0.029 3.997 3.960 0.013 0.000 0.208 189 G HA3 0.029 3.997 3.960 0.013 0.000 0.208 189 G C 0.520 175.355 174.900 -0.108 0.000 1.159 189 G CA -0.302 44.740 45.100 -0.097 0.000 0.784 189 G HN 0.028 nan 8.290 nan 0.000 0.535 190 L N 0.799 121.913 121.223 -0.183 0.000 2.455 190 L HA 0.087 4.434 4.340 0.013 0.000 0.272 190 L C 1.731 178.540 176.870 -0.102 0.000 1.174 190 L CA -0.273 54.480 54.840 -0.144 0.000 0.869 190 L CB 0.928 42.828 42.059 -0.264 0.000 1.130 190 L HN 0.258 nan 8.230 nan 0.000 0.474 191 E N 2.511 122.676 120.200 -0.058 0.000 2.068 191 E HA -0.288 4.069 4.350 0.013 0.000 0.207 191 E C 1.589 178.156 176.600 -0.054 0.000 1.032 191 E CA 2.150 58.517 56.400 -0.055 0.000 0.839 191 E CB 0.153 29.821 29.700 -0.054 0.000 0.758 191 E HN 0.520 nan 8.360 nan 0.000 0.457 192 K N -0.320 120.045 120.400 -0.058 0.000 2.296 192 K HA -0.052 4.276 4.320 0.013 0.000 0.200 192 K C 1.974 178.585 176.600 0.018 0.000 1.048 192 K CA 0.383 56.648 56.287 -0.036 0.000 0.966 192 K CB 0.177 32.618 32.500 -0.098 0.000 0.754 192 K HN 0.211 nan 8.250 nan 0.000 0.466 193 I N 0.895 121.446 120.570 -0.032 0.000 2.333 193 I HA -0.160 4.018 4.170 0.013 0.000 0.246 193 I C 2.012 178.092 176.117 -0.062 0.000 1.106 193 I CA 1.289 62.555 61.300 -0.057 0.000 1.411 193 I CB -1.037 36.760 38.000 -0.337 0.000 1.082 193 I HN 0.002 nan 8.210 nan 0.000 0.420 194 S N 1.529 117.170 115.700 -0.098 0.000 2.348 194 S HA -0.154 4.323 4.470 0.013 0.000 0.221 194 S C 2.314 176.871 174.600 -0.072 0.000 1.033 194 S CA 1.407 59.544 58.200 -0.104 0.000 1.010 194 S CB -0.508 62.642 63.200 -0.083 0.000 0.891 194 S HN 0.521 nan 8.310 nan 0.000 0.442 195 A N 1.253 124.060 122.820 -0.022 0.000 1.884 195 A HA -0.224 4.104 4.320 0.013 0.000 0.219 195 A C 2.023 179.644 177.584 0.062 0.000 1.197 195 A CA 2.180 54.224 52.037 0.013 0.000 0.637 195 A CB -1.260 17.755 19.000 0.025 0.000 0.827 195 A HN 0.589 nan 8.150 nan 0.000 0.450 196 Y N 0.184 120.467 120.300 -0.029 0.000 2.165 196 Y HA -0.182 4.376 4.550 0.013 0.000 0.286 196 Y C 2.262 178.154 175.900 -0.013 0.000 1.155 196 Y CA 2.047 60.163 58.100 0.027 0.000 1.164 196 Y CB -0.497 38.008 38.460 0.074 0.000 0.978 196 Y HN 0.308 nan 8.280 nan 0.000 0.513 197 M N -0.201 119.155 119.600 -0.408 0.000 2.374 197 M HA -0.179 4.309 4.480 0.013 0.000 0.264 197 M C 1.894 177.960 176.300 -0.391 0.000 1.067 197 M CA 1.565 56.365 55.300 -0.833 0.000 1.103 197 M CB -0.145 31.932 32.600 -0.872 0.000 1.402 197 M HN 0.170 nan 8.290 nan 0.000 0.444 198 K N -0.044 120.246 120.400 -0.184 0.000 2.211 198 K HA 0.037 4.365 4.320 0.013 0.000 0.201 198 K C 1.101 177.686 176.600 -0.025 0.000 1.052 198 K CA 0.432 56.670 56.287 -0.082 0.000 0.973 198 K CB 0.111 32.580 32.500 -0.052 0.000 0.766 198 K HN 0.342 nan 8.250 nan 0.000 0.466 199 S N 0.755 116.454 115.700 -0.001 0.000 2.572 199 S HA -0.041 4.437 4.470 0.013 0.000 0.267 199 S C 1.129 175.767 174.600 0.063 0.000 1.361 199 S CA 0.012 58.243 58.200 0.051 0.000 1.009 199 S CB 1.207 64.478 63.200 0.118 0.000 0.888 199 S HN 0.248 nan 8.310 nan 0.000 0.553 200 S N 1.180 116.922 115.700 0.069 0.000 2.561 200 S HA 0.041 4.519 4.470 0.013 0.000 0.225 200 S C 1.425 176.078 174.600 0.089 0.000 0.977 200 S CA 0.025 58.265 58.200 0.067 0.000 0.926 200 S CB -0.305 62.925 63.200 0.049 0.000 0.769 200 S HN 0.741 nan 8.310 nan 0.000 0.533 201 R N 0.423 121.005 120.500 0.136 0.000 2.161 201 R HA 0.318 4.666 4.340 0.013 0.000 0.213 201 R C 1.544 177.976 176.300 0.220 0.000 1.055 201 R CA 0.489 56.711 56.100 0.203 0.000 0.996 201 R CB -1.025 29.460 30.300 0.308 0.000 0.901 201 R HN 0.435 nan 8.270 nan 0.000 0.456 202 F N 1.450 121.314 119.950 -0.142 0.000 2.005 202 F HA -0.159 4.376 4.527 0.012 0.000 0.297 202 F C 0.726 176.477 175.800 -0.081 0.000 1.175 202 F CA 0.967 58.705 58.000 -0.436 0.000 1.192 202 F CB -0.733 37.922 39.000 -0.575 0.000 0.953 202 F HN 0.009 nan 8.300 nan 0.000 0.504 203 L N 3.237 124.302 121.223 -0.263 0.000 2.791 203 L HA 0.055 4.402 4.340 0.013 0.000 0.276 203 L C -1.634 175.144 176.870 -0.154 0.000 1.136 203 L CA -0.686 53.980 54.840 -0.290 0.000 1.008 203 L CB -0.185 41.836 42.059 -0.064 0.000 1.348 203 L HN 0.132 nan 8.230 nan 0.000 0.476 204 P HA 0.099 nan 4.420 nan 0.000 0.195 204 P C -0.585 176.689 177.300 -0.042 0.000 1.172 204 P CA 0.338 63.415 63.100 -0.038 0.000 0.850 204 P CB 0.585 32.298 31.700 0.021 0.000 0.699 205 R N -0.291 120.188 120.500 -0.036 0.000 2.545 205 R HA 0.415 4.762 4.340 0.013 0.000 0.289 205 R C -2.647 173.598 176.300 -0.091 0.000 1.327 205 R CA -1.989 54.085 56.100 -0.044 0.000 1.040 205 R CB 1.414 31.714 30.300 0.000 0.000 1.176 205 R HN 0.181 nan 8.270 nan 0.000 0.518 206 P HA -0.083 nan 4.420 nan 0.000 0.261 206 P C 0.225 177.364 177.300 -0.268 0.000 1.173 206 P CA 0.464 63.440 63.100 -0.206 0.000 0.760 206 P CB 0.545 32.143 31.700 -0.169 0.000 0.783 207 V N 2.023 121.706 119.914 -0.386 0.000 0.716 207 V HA -0.300 3.828 4.120 0.013 0.000 0.096 207 V C 0.732 176.575 176.094 -0.419 0.000 0.766 207 V CA 0.750 62.700 62.300 -0.583 0.000 3.094 207 V CB -1.437 29.930 31.823 -0.759 0.000 0.219 207 V HN 0.335 nan 8.190 nan 0.000 0.064 208 F N 1.816 121.538 119.950 -0.380 0.000 2.701 208 F HA 0.524 5.058 4.527 0.012 0.000 0.295 208 F C 1.248 176.802 175.800 -0.409 0.000 1.165 208 F CA 0.770 58.545 58.000 -0.376 0.000 1.399 208 F CB -0.379 38.255 39.000 -0.611 0.000 0.996 208 F HN 0.996 nan 8.300 nan 0.000 0.513 209 T N 0.452 114.926 114.554 -0.134 0.000 0.541 209 T HA -0.291 4.067 4.350 0.013 0.000 0.774 209 T C 1.665 176.275 174.700 -0.149 0.000 0.992 209 T CA 1.099 63.124 62.100 -0.125 0.000 4.077 209 T CB 0.118 68.938 68.868 -0.080 0.000 2.303 209 T HN 0.535 nan 8.240 nan 0.000 0.398 210 K N 1.320 121.682 120.400 -0.062 0.000 2.209 210 K HA -0.090 4.238 4.320 0.013 0.000 0.204 210 K C 2.317 178.892 176.600 -0.041 0.000 1.048 210 K CA 1.991 58.279 56.287 0.002 0.000 0.940 210 K CB -0.501 32.067 32.500 0.113 0.000 0.729 210 K HN 0.717 nan 8.250 nan 0.000 0.451 211 M N 0.984 120.448 119.600 -0.226 0.000 2.202 211 M HA -0.048 4.439 4.480 0.013 0.000 0.262 211 M C 0.372 176.431 176.300 -0.402 0.000 1.063 211 M CA 1.316 56.263 55.300 -0.588 0.000 1.097 211 M CB -0.192 32.062 32.600 -0.578 0.000 1.382 211 M HN 0.237 nan 8.290 nan 0.000 0.413 212 A N 0.133 122.642 122.820 -0.518 0.000 2.323 212 A HA 0.434 4.762 4.320 0.013 0.000 0.305 212 A C 1.097 178.466 177.584 -0.358 0.000 1.275 212 A CA -0.399 51.238 52.037 -0.667 0.000 0.804 212 A CB 0.270 18.348 19.000 -1.538 0.000 1.152 212 A HN 0.334 nan 8.150 nan 0.000 0.487 213 V N 0.995 120.768 119.914 -0.236 0.000 2.495 213 V HA -0.202 3.926 4.120 0.013 0.000 0.260 213 V C 0.934 176.898 176.094 -0.217 0.000 1.097 213 V CA 1.798 63.996 62.300 -0.170 0.000 1.105 213 V CB -1.186 30.573 31.823 -0.107 0.000 0.678 213 V HN 0.883 nan 8.190 nan 0.000 0.469 214 F N 3.494 123.152 119.950 -0.486 0.000 2.434 214 F HA 0.611 5.146 4.527 0.013 0.000 0.358 214 F C 1.068 176.717 175.800 -0.252 0.000 1.136 214 F CA -0.501 57.229 58.000 -0.450 0.000 1.157 214 F CB -0.419 38.287 39.000 -0.490 0.000 1.167 214 F HN 0.531 nan 8.300 nan 0.000 0.539 215 G N 4.773 113.272 108.800 -0.502 0.000 2.531 215 G HA2 -0.327 3.640 3.960 0.013 0.000 0.283 215 G HA3 -0.327 3.640 3.960 0.013 0.000 0.283 215 G C 0.317 175.033 174.900 -0.307 0.000 1.068 215 G CA -0.118 44.678 45.100 -0.507 0.000 1.273 215 G HN 0.732 nan 8.290 nan 0.000 0.532 216 N N -0.228 118.362 118.700 -0.184 0.000 2.523 216 N HA 0.155 4.903 4.740 0.013 0.000 0.208 216 N C 0.997 176.451 175.510 -0.095 0.000 1.313 216 N CA 0.726 53.704 53.050 -0.121 0.000 0.853 216 N CB 0.134 38.584 38.487 -0.063 0.000 1.090 216 N HN 0.647 nan 8.380 nan 0.000 0.463 217 K N 0.000 120.325 120.400 -0.126 0.000 2.780 217 K HA 0.000 4.328 4.320 0.013 0.000 0.191 217 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 217 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543