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 1q3k_1_E DATA FIRST_RESID 2 DATA SEQUENCE SKSVFVGELT WKEYEARVAA GDCVLMLPVG ALEQHGHHMC MNVDVLLPTA DATA SEQUENCE VCQRVAERIG ALVLPGLQYG YKSQQKSGGG NHFPGTTSLD GATLTGTVQD DATA SEQUENCE IIRELARHGV RRLVLMNGHY ENSMFIVEGI DLALRELRYA GIHDFKVVVL DATA SEQUENCE SYWDFVKDPA VIQRLYPEGF LGWDIEHGGV FETSLMLALY PDLVDLERVV DATA SEQUENCE DHPPATFPPY DVFPVDPART PAPGTLSSAK TASREKGELI LEVCVQGIAD DATA SEQUENCE AIGQEFPPT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 K N 2.899 123.308 120.400 0.015 0.000 2.146 3 K HA 0.077 4.397 4.320 0.001 0.000 0.220 3 K C 0.522 177.135 176.600 0.022 0.000 1.227 3 K CA 0.090 56.384 56.287 0.013 0.000 1.185 3 K CB -0.260 32.240 32.500 -0.000 0.000 1.333 3 K HN 0.521 nan 8.250 nan 0.000 0.242 4 S N 0.427 116.156 115.700 0.048 0.000 2.580 4 S HA 0.115 4.586 4.470 0.001 0.000 0.274 4 S C 1.359 175.975 174.600 0.026 0.000 1.329 4 S CA -0.718 57.532 58.200 0.083 0.000 1.036 4 S CB 0.872 64.168 63.200 0.159 0.000 0.919 4 S HN 0.332 nan 8.310 nan 0.000 0.515 5 V N 2.108 121.977 119.914 -0.076 0.000 3.649 5 V HA 0.436 4.557 4.120 0.001 0.000 0.275 5 V C -0.006 175.926 176.094 -0.270 0.000 1.281 5 V CA 0.037 62.210 62.300 -0.212 0.000 1.143 5 V CB -1.206 30.415 31.823 -0.336 0.000 0.892 5 V HN 0.654 nan 8.190 nan 0.000 0.441 6 F N 0.194 120.153 119.950 0.014 0.000 2.404 6 F HA 0.483 5.011 4.527 0.002 0.000 0.358 6 F C 1.494 177.298 175.800 0.007 0.000 1.120 6 F CA -0.278 57.727 58.000 0.010 0.000 1.144 6 F CB 1.525 40.528 39.000 0.005 0.000 1.133 6 F HN -0.206 nan 8.300 nan 0.000 0.495 7 V N 3.395 123.400 119.914 0.151 0.000 2.370 7 V HA -0.314 3.807 4.120 0.001 0.000 0.252 7 V C 2.352 178.466 176.094 0.034 0.000 1.068 7 V CA 2.410 64.737 62.300 0.045 0.000 1.061 7 V CB -1.085 30.693 31.823 -0.075 0.000 0.656 7 V HN 1.062 nan 8.190 nan 0.000 0.455 8 G N -0.814 108.031 108.800 0.074 0.000 2.498 8 G HA2 -0.185 3.776 3.960 0.001 0.000 0.219 8 G HA3 -0.185 3.776 3.960 0.001 0.000 0.219 8 G C 1.267 176.192 174.900 0.042 0.000 1.119 8 G CA 0.590 45.711 45.100 0.036 0.000 0.766 8 G HN 0.630 nan 8.290 nan 0.000 0.552 9 E N -0.594 119.656 120.200 0.084 0.000 2.476 9 E HA 0.270 4.621 4.350 0.001 0.000 0.196 9 E C 0.276 176.918 176.600 0.070 0.000 1.029 9 E CA -0.314 56.129 56.400 0.072 0.000 0.896 9 E CB 0.452 30.214 29.700 0.103 0.000 1.012 9 E HN 0.320 nan 8.360 nan 0.000 0.475 10 L N 0.942 122.208 121.223 0.071 0.000 2.332 10 L HA 0.322 4.663 4.340 0.001 0.000 0.269 10 L C 0.819 177.731 176.870 0.070 0.000 1.016 10 L CA -0.863 54.019 54.840 0.070 0.000 0.809 10 L CB 1.468 43.584 42.059 0.095 0.000 1.280 10 L HN -0.012 nan 8.230 nan 0.000 0.447 11 T N -3.326 111.265 114.554 0.061 0.000 2.849 11 T HA 0.063 4.414 4.350 0.001 0.000 0.284 11 T C 1.188 175.967 174.700 0.133 0.000 1.004 11 T CA -0.671 61.471 62.100 0.071 0.000 1.021 11 T CB 0.937 69.795 68.868 -0.018 0.000 1.013 11 T HN 0.799 nan 8.240 nan 0.000 0.527 12 W N 1.277 122.595 121.300 0.030 0.000 2.374 12 W HA -0.030 4.630 4.660 -0.001 0.000 0.288 12 W C 0.968 177.535 176.519 0.080 0.000 1.218 12 W CA 0.598 57.975 57.345 0.055 0.000 1.245 12 W CB -0.796 28.677 29.460 0.021 0.000 1.126 12 W HN 0.495 nan 8.180 nan 0.000 0.545 13 K N 1.408 121.515 120.400 -0.489 0.000 2.097 13 K HA -0.117 4.204 4.320 0.001 0.000 0.205 13 K C 1.823 178.306 176.600 -0.196 0.000 1.050 13 K CA 1.782 57.735 56.287 -0.557 0.000 0.938 13 K CB -0.610 31.493 32.500 -0.662 0.000 0.718 13 K HN 0.397 nan 8.250 nan 0.000 0.442 14 E N -0.093 120.051 120.200 -0.094 0.000 2.072 14 E HA -0.200 4.151 4.350 0.001 0.000 0.191 14 E C 2.009 178.636 176.600 0.045 0.000 0.985 14 E CA 0.998 57.383 56.400 -0.025 0.000 0.801 14 E CB -0.327 29.378 29.700 0.007 0.000 0.750 14 E HN 0.262 nan 8.360 nan 0.000 0.452 15 Y N 2.162 122.452 120.300 -0.017 0.000 2.145 15 Y HA -0.249 4.303 4.550 0.002 0.000 0.286 15 Y C 2.279 178.180 175.900 0.003 0.000 1.145 15 Y CA 2.017 60.120 58.100 0.006 0.000 1.148 15 Y CB -0.166 38.312 38.460 0.031 0.000 0.981 15 Y HN -0.006 nan 8.280 nan 0.000 0.507 16 E N -0.009 120.186 120.200 -0.008 0.000 2.085 16 E HA -0.263 4.088 4.350 0.001 0.000 0.194 16 E C 2.227 178.739 176.600 -0.146 0.000 0.994 16 E CA 1.249 57.591 56.400 -0.096 0.000 0.801 16 E CB -0.339 29.403 29.700 0.071 0.000 0.743 16 E HN 0.576 nan 8.360 nan 0.000 0.453 17 A N 1.374 124.123 122.820 -0.118 0.000 1.873 17 A HA -0.159 4.162 4.320 0.001 0.000 0.215 17 A C 2.160 179.674 177.584 -0.117 0.000 1.186 17 A CA 1.165 53.139 52.037 -0.104 0.000 0.616 17 A CB -0.405 18.542 19.000 -0.088 0.000 0.823 17 A HN 0.122 nan 8.150 nan 0.000 0.442 18 R N -0.288 120.134 120.500 -0.130 0.000 2.096 18 R HA -0.120 4.221 4.340 0.001 0.000 0.240 18 R C 2.133 178.324 176.300 -0.181 0.000 1.139 18 R CA 1.566 57.587 56.100 -0.132 0.000 0.952 18 R CB -1.419 28.822 30.300 -0.098 0.000 0.854 18 R HN 0.433 nan 8.270 nan 0.000 0.436 19 V N 1.099 120.836 119.914 -0.296 0.000 2.307 19 V HA -0.175 3.945 4.120 0.001 0.000 0.245 19 V C 2.486 178.486 176.094 -0.157 0.000 1.045 19 V CA 1.768 63.906 62.300 -0.271 0.000 1.024 19 V CB -0.875 30.701 31.823 -0.412 0.000 0.651 19 V HN 0.336 nan 8.190 nan 0.000 0.449 20 A N -0.015 122.724 122.820 -0.135 0.000 2.070 20 A HA -0.061 4.260 4.320 0.001 0.000 0.220 20 A C 2.288 179.831 177.584 -0.069 0.000 1.159 20 A CA 1.696 53.685 52.037 -0.081 0.000 0.656 20 A CB -0.586 18.376 19.000 -0.065 0.000 0.800 20 A HN 0.586 nan 8.150 nan 0.000 0.453 21 A N -1.192 121.581 122.820 -0.079 0.000 2.172 21 A HA 0.418 4.739 4.320 0.001 0.000 0.216 21 A C 1.478 179.028 177.584 -0.058 0.000 1.154 21 A CA 1.332 53.332 52.037 -0.062 0.000 0.701 21 A CB -1.091 17.871 19.000 -0.063 0.000 0.789 21 A HN 2.152 nan 8.150 nan 0.000 0.465 22 G N -0.012 108.747 108.800 -0.069 0.000 2.692 22 G HA2 0.229 4.190 3.960 0.001 0.000 0.686 22 G HA3 0.229 4.190 3.960 0.001 0.000 0.686 22 G C -0.271 174.585 174.900 -0.074 0.000 1.243 22 G CA 0.238 45.300 45.100 -0.063 0.000 0.782 22 G HN 1.770 nan 8.290 nan 0.000 0.625 23 D N -2.893 117.459 120.400 -0.080 0.000 2.713 23 D HA -0.133 4.508 4.640 0.001 0.000 0.231 23 D C 0.550 176.773 176.300 -0.127 0.000 1.173 23 D CA 1.314 55.256 54.000 -0.098 0.000 0.628 23 D CB -1.826 38.943 40.800 -0.053 0.000 1.033 23 D HN 1.519 nan 8.370 nan 0.000 0.419 24 C N 0.639 119.852 119.300 -0.145 0.000 2.585 24 C HA 0.518 4.978 4.460 0.001 0.000 0.406 24 C C 0.493 175.358 174.990 -0.209 0.000 1.312 24 C CA -0.535 58.396 59.018 -0.144 0.000 1.924 24 C CB 0.149 27.808 27.740 -0.135 0.000 2.578 24 C HN 0.365 nan 8.230 nan 0.000 0.580 25 V N 8.007 127.802 119.914 -0.197 0.000 2.394 25 V HA 0.417 4.538 4.120 0.001 0.000 0.282 25 V C 0.019 176.027 176.094 -0.143 0.000 1.031 25 V CA -0.522 61.613 62.300 -0.275 0.000 0.881 25 V CB 1.289 32.952 31.823 -0.267 0.000 0.982 25 V HN 0.667 nan 8.190 nan 0.000 0.451 26 L N 5.660 126.803 121.223 -0.133 0.000 2.334 26 L HA 0.653 4.994 4.340 0.001 0.000 0.275 26 L C -0.224 176.640 176.870 -0.010 0.000 1.036 26 L CA -0.247 54.583 54.840 -0.017 0.000 0.807 26 L CB 1.786 43.877 42.059 0.054 0.000 1.231 26 L HN 0.605 nan 8.230 nan 0.000 0.438 27 M N 4.596 124.205 119.600 0.014 0.000 2.259 27 M HA 0.383 4.864 4.480 0.001 0.000 0.304 27 M C -1.188 175.140 176.300 0.047 0.000 1.019 27 M CA -0.731 54.583 55.300 0.023 0.000 0.922 27 M CB 2.706 35.301 32.600 -0.008 0.000 1.600 27 M HN 0.218 nan 8.290 nan 0.000 0.433 28 L N 6.255 127.515 121.223 0.062 0.000 2.316 28 L HA 0.637 4.978 4.340 0.001 0.000 0.280 28 L C -2.654 174.260 176.870 0.074 0.000 1.006 28 L CA -1.550 53.334 54.840 0.073 0.000 0.836 28 L CB 1.368 43.474 42.059 0.078 0.000 1.221 28 L HN 0.297 nan 8.230 nan 0.000 0.418 29 P HA 0.235 nan 4.420 nan 0.000 0.276 29 P C -1.249 176.107 177.300 0.094 0.000 1.235 29 P CA -0.136 63.014 63.100 0.083 0.000 0.772 29 P CB 1.183 32.933 31.700 0.083 0.000 0.871 30 V N 3.715 123.698 119.914 0.115 0.000 2.409 30 V HA 0.661 4.782 4.120 0.001 0.000 0.290 30 V C 0.718 176.917 176.094 0.174 0.000 1.017 30 V CA -0.056 62.324 62.300 0.133 0.000 0.841 30 V CB 1.204 33.109 31.823 0.137 0.000 1.003 30 V HN 0.785 nan 8.190 nan 0.000 0.426 31 G N 3.032 111.918 108.800 0.143 0.000 3.302 31 G HA2 0.982 4.943 3.960 0.001 0.000 0.170 31 G HA3 0.982 4.943 3.960 0.001 0.000 0.170 31 G C -0.582 174.360 174.900 0.070 0.000 1.119 31 G CA -0.102 45.090 45.100 0.153 0.000 0.826 31 G HN 1.257 nan 8.290 nan 0.000 0.646 32 A N -1.841 120.953 122.820 -0.044 0.000 2.567 32 A HA 0.566 4.887 4.320 0.001 0.000 0.291 32 A C -2.250 175.235 177.584 -0.166 0.000 1.048 32 A CA -0.466 51.457 52.037 -0.190 0.000 0.661 32 A CB 1.204 19.834 19.000 -0.617 0.000 1.288 32 A HN 1.471 nan 8.150 nan 0.000 0.424 33 L N 1.179 122.298 121.223 -0.173 0.000 2.295 33 L HA 0.785 5.125 4.340 0.001 0.000 0.281 33 L C -0.181 176.668 176.870 -0.035 0.000 1.018 33 L CA 0.294 55.056 54.840 -0.129 0.000 0.841 33 L CB 0.758 42.704 42.059 -0.189 0.000 1.218 33 L HN 0.796 nan 8.230 nan 0.000 0.424 34 E N 2.875 123.106 120.200 0.052 0.000 2.343 34 E HA 0.324 4.675 4.350 0.001 0.000 0.278 34 E C -1.356 175.359 176.600 0.192 0.000 0.910 34 E CA -0.843 55.615 56.400 0.097 0.000 0.757 34 E CB 1.487 31.234 29.700 0.079 0.000 1.218 34 E HN 0.642 nan 8.360 nan 0.000 0.435 35 Q N 2.242 122.080 119.800 0.063 0.000 2.304 35 Q HA 0.048 4.389 4.340 0.001 0.000 0.301 35 Q C -0.997 175.001 176.000 -0.002 0.000 1.063 35 Q CA 0.938 56.753 55.803 0.020 0.000 0.947 35 Q CB 0.328 29.001 28.738 -0.109 0.000 1.201 35 Q HN 0.530 nan 8.270 nan 0.000 0.389 36 H N 2.049 121.074 119.070 -0.075 0.000 2.674 36 H HA 0.486 5.043 4.556 0.001 0.000 0.235 36 H C 0.247 175.444 175.328 -0.218 0.000 1.330 36 H CA 0.475 56.398 56.048 -0.208 0.000 1.052 36 H CB 0.606 30.239 29.762 -0.214 0.000 1.954 36 H HN 1.117 nan 8.280 nan 0.000 0.566 37 G N -0.401 108.371 108.800 -0.046 0.000 2.681 37 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 37 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 37 G C 0.444 175.486 174.900 0.237 0.000 1.353 37 G CA -0.044 45.116 45.100 0.100 0.000 0.872 37 G HN 0.645 nan 8.290 nan 0.000 0.557 38 H N 0.233 119.384 119.070 0.136 0.000 2.535 38 H HA -0.006 4.551 4.556 0.002 0.000 0.273 38 H C 2.086 177.490 175.328 0.126 0.000 0.983 38 H CA 1.017 57.135 56.048 0.116 0.000 1.238 38 H CB 0.187 30.024 29.762 0.126 0.000 1.412 38 H HN 0.668 nan 8.280 nan 0.000 0.562 39 H N -0.818 118.343 119.070 0.151 0.000 2.592 39 H HA 0.249 4.806 4.556 0.002 0.000 0.265 39 H C 0.513 175.879 175.328 0.063 0.000 0.955 39 H CA -0.059 56.044 56.048 0.091 0.000 1.175 39 H CB 0.438 30.241 29.762 0.068 0.000 1.433 39 H HN 0.166 nan 8.280 nan 0.000 0.537 40 M N 1.140 120.468 119.600 -0.453 0.000 2.690 40 M HA 0.341 4.822 4.480 0.001 0.000 0.302 40 M C 0.048 176.260 176.300 -0.146 0.000 1.234 40 M CA -1.054 54.070 55.300 -0.295 0.000 0.853 40 M CB 3.026 35.389 32.600 -0.396 0.000 1.748 40 M HN 0.215 nan 8.290 nan 0.000 0.469 41 C N -0.370 118.857 119.300 -0.122 0.000 2.553 41 C HA 0.410 4.870 4.460 0.001 0.000 0.345 41 C C 1.276 176.207 174.990 -0.098 0.000 1.369 41 C CA -0.608 58.354 59.018 -0.094 0.000 2.447 41 C CB -0.012 27.666 27.740 -0.103 0.000 2.358 41 C HN 0.997 nan 8.230 nan 0.000 0.676 42 M N 1.851 121.414 119.600 -0.062 0.000 2.495 42 M HA 0.055 4.536 4.480 0.001 0.000 0.237 42 M C 1.164 177.422 176.300 -0.071 0.000 1.131 42 M CA 0.330 55.626 55.300 -0.006 0.000 1.032 42 M CB -0.469 32.144 32.600 0.020 0.000 1.513 42 M HN 0.921 nan 8.290 nan 0.000 0.488 43 N N 0.008 118.619 118.700 -0.149 0.000 2.270 43 N HA 0.011 4.752 4.740 0.001 0.000 0.198 43 N C 1.024 176.415 175.510 -0.199 0.000 1.117 43 N CA 0.033 52.980 53.050 -0.171 0.000 0.845 43 N CB -0.749 37.626 38.487 -0.186 0.000 0.980 43 N HN 0.024 nan 8.380 nan 0.000 0.486 44 V N 1.283 121.024 119.914 -0.288 0.000 2.252 44 V HA -0.340 3.781 4.120 0.001 0.000 0.255 44 V C 1.431 177.459 176.094 -0.110 0.000 1.071 44 V CA 2.459 64.571 62.300 -0.312 0.000 1.050 44 V CB -0.596 30.787 31.823 -0.732 0.000 0.654 44 V HN 0.297 nan 8.190 nan 0.000 0.448 45 D N -0.931 119.458 120.400 -0.018 0.000 2.351 45 D HA -0.078 4.563 4.640 0.001 0.000 0.216 45 D C 1.780 178.168 176.300 0.146 0.000 0.968 45 D CA 0.817 54.942 54.000 0.208 0.000 0.899 45 D CB 0.003 40.993 40.800 0.318 0.000 0.907 45 D HN 0.398 nan 8.370 nan 0.000 0.514 46 V N -0.118 119.807 119.914 0.019 0.000 2.581 46 V HA -0.019 4.102 4.120 0.001 0.000 0.240 46 V C 2.474 178.550 176.094 -0.030 0.000 1.054 46 V CA 0.399 62.695 62.300 -0.006 0.000 1.076 46 V CB -0.189 31.587 31.823 -0.078 0.000 0.748 46 V HN 0.147 nan 8.190 nan 0.000 0.474 47 L N -0.300 120.860 121.223 -0.105 0.000 2.012 47 L HA -0.197 4.144 4.340 0.001 0.000 0.210 47 L C 2.447 179.289 176.870 -0.048 0.000 1.073 47 L CA 1.676 56.417 54.840 -0.164 0.000 0.748 47 L CB -0.471 41.347 42.059 -0.402 0.000 0.891 47 L HN 0.314 nan 8.230 nan 0.000 0.431 48 L N -0.083 121.121 121.223 -0.031 0.000 1.976 48 L HA -0.155 4.186 4.340 0.001 0.000 0.209 48 L C -0.128 176.595 176.870 -0.245 0.000 1.071 48 L CA 1.515 56.304 54.840 -0.086 0.000 0.746 48 L CB -2.154 39.896 42.059 -0.015 0.000 0.890 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 P HA -0.110 nan 4.420 nan 0.000 0.220 49 P C 1.445 178.713 177.300 -0.054 0.000 1.148 49 P CA 1.387 64.392 63.100 -0.159 0.000 0.803 49 P CB -0.089 31.666 31.700 0.092 0.000 0.782 50 T N 0.099 114.657 114.554 0.008 0.000 2.812 50 T HA -0.007 4.344 4.350 0.001 0.000 0.264 50 T C 2.081 176.842 174.700 0.102 0.000 1.042 50 T CA 1.535 63.686 62.100 0.085 0.000 1.140 50 T CB -0.702 68.232 68.868 0.110 0.000 0.870 50 T HN 0.066 nan 8.240 nan 0.000 0.445 51 A N 1.037 123.905 122.820 0.081 0.000 1.902 51 A HA -0.050 4.271 4.320 0.001 0.000 0.217 51 A C 2.546 180.121 177.584 -0.015 0.000 1.181 51 A CA 1.347 53.433 52.037 0.082 0.000 0.623 51 A CB -0.977 18.094 19.000 0.118 0.000 0.818 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 V N -1.109 118.750 119.914 -0.092 0.000 2.358 52 V HA -0.290 3.831 4.120 0.001 0.000 0.246 52 V C 2.624 178.660 176.094 -0.096 0.000 1.047 52 V CA 1.905 64.131 62.300 -0.123 0.000 1.035 52 V CB -1.106 30.588 31.823 -0.215 0.000 0.658 52 V HN 0.706 nan 8.190 nan 0.000 0.452 53 C N -0.563 118.691 119.300 -0.077 0.000 2.429 53 C HA -0.193 4.268 4.460 0.001 0.000 0.277 53 C C 2.881 177.796 174.990 -0.124 0.000 1.262 53 C CA 1.572 60.543 59.018 -0.079 0.000 1.733 53 C CB -0.879 26.836 27.740 -0.042 0.000 2.010 53 C HN 0.678 nan 8.230 nan 0.000 0.483 54 Q N 0.569 120.294 119.800 -0.125 0.000 2.077 54 Q HA -0.242 4.099 4.340 0.001 0.000 0.206 54 Q C 2.340 178.251 176.000 -0.149 0.000 0.989 54 Q CA 1.819 57.490 55.803 -0.220 0.000 0.853 54 Q CB -0.144 28.546 28.738 -0.080 0.000 0.907 54 Q HN 0.630 nan 8.270 nan 0.000 0.418 55 R N -0.576 119.871 120.500 -0.089 0.000 2.092 55 R HA -0.066 4.275 4.340 0.001 0.000 0.231 55 R C 2.366 178.619 176.300 -0.077 0.000 1.119 55 R CA 1.261 57.318 56.100 -0.073 0.000 0.970 55 R CB -0.143 30.123 30.300 -0.056 0.000 0.864 55 R HN 0.148 nan 8.270 nan 0.000 0.440 56 V N 1.064 120.926 119.914 -0.086 0.000 2.358 56 V HA -0.217 3.904 4.120 0.001 0.000 0.246 56 V C 2.427 178.474 176.094 -0.078 0.000 1.047 56 V CA 1.959 64.211 62.300 -0.080 0.000 1.035 56 V CB -0.662 31.106 31.823 -0.091 0.000 0.658 56 V HN 0.399 nan 8.190 nan 0.000 0.452 57 A N -0.387 122.370 122.820 -0.104 0.000 1.933 57 A HA -0.256 4.065 4.320 0.001 0.000 0.218 57 A C 2.166 179.691 177.584 -0.099 0.000 1.175 57 A CA 1.945 53.914 52.037 -0.112 0.000 0.628 57 A CB -0.473 18.422 19.000 -0.174 0.000 0.814 57 A HN 0.625 nan 8.150 nan 0.000 0.444 58 E N -0.643 119.495 120.200 -0.102 0.000 2.077 58 E HA -0.173 4.178 4.350 0.001 0.000 0.193 58 E C 2.340 178.909 176.600 -0.053 0.000 0.989 58 E CA 0.978 57.332 56.400 -0.076 0.000 0.800 58 E CB -0.132 29.526 29.700 -0.069 0.000 0.746 58 E HN 0.429 nan 8.360 nan 0.000 0.452 59 R N 0.466 120.937 120.500 -0.049 0.000 2.092 59 R HA -0.067 4.274 4.340 0.001 0.000 0.231 59 R C 2.399 178.681 176.300 -0.029 0.000 1.119 59 R CA 1.149 57.228 56.100 -0.035 0.000 0.970 59 R CB -0.249 30.032 30.300 -0.033 0.000 0.864 59 R HN 0.385 nan 8.270 nan 0.000 0.440 60 I N -3.926 116.625 120.570 -0.033 0.000 4.018 60 I HA 0.393 4.564 4.170 0.001 0.000 0.337 60 I C 0.534 176.634 176.117 -0.028 0.000 1.327 60 I CA 0.331 61.617 61.300 -0.023 0.000 1.100 60 I CB 0.708 38.701 38.000 -0.011 0.000 1.025 60 I HN 0.115 nan 8.210 nan 0.000 0.396 61 G N 2.028 110.804 108.800 -0.040 0.000 2.256 61 G HA2 -0.090 3.870 3.960 0.001 0.000 0.272 61 G HA3 -0.090 3.870 3.960 0.001 0.000 0.272 61 G C 0.116 174.987 174.900 -0.048 0.000 1.076 61 G CA 0.139 45.214 45.100 -0.042 0.000 0.882 61 G HN 0.939 nan 8.290 nan 0.000 0.497 62 A N -0.861 121.924 122.820 -0.059 0.000 2.282 62 A HA 0.970 5.291 4.320 0.001 0.000 0.324 62 A C 0.119 177.663 177.584 -0.067 0.000 1.119 62 A CA -0.749 51.251 52.037 -0.062 0.000 0.880 62 A CB 1.145 20.108 19.000 -0.062 0.000 1.294 62 A HN 0.872 nan 8.150 nan 0.000 0.493 63 L N 0.123 121.321 121.223 -0.042 0.000 2.346 63 L HA 0.589 4.930 4.340 0.001 0.000 0.274 63 L C -1.043 175.805 176.870 -0.037 0.000 1.007 63 L CA -0.968 53.856 54.840 -0.027 0.000 0.818 63 L CB 2.015 44.119 42.059 0.075 0.000 1.284 63 L HN 0.397 nan 8.230 nan 0.000 0.424 64 V N 3.457 123.323 119.914 -0.080 0.000 2.417 64 V HA 0.412 4.533 4.120 0.001 0.000 0.291 64 V C 0.155 176.308 176.094 0.098 0.000 1.024 64 V CA -0.550 61.729 62.300 -0.036 0.000 0.861 64 V CB 1.722 33.427 31.823 -0.196 0.000 0.985 64 V HN 0.499 nan 8.190 nan 0.000 0.436 65 L N 5.859 127.141 121.223 0.099 0.000 2.439 65 L HA 0.433 4.774 4.340 0.001 0.000 0.261 65 L C -2.142 174.807 176.870 0.130 0.000 1.153 65 L CA -1.625 53.276 54.840 0.101 0.000 0.808 65 L CB 0.760 42.864 42.059 0.076 0.000 1.126 65 L HN 0.429 nan 8.230 nan 0.000 0.460 66 P HA 0.031 nan 4.420 nan 0.000 0.264 66 P C -0.227 177.113 177.300 0.067 0.000 1.193 66 P CA -0.054 63.088 63.100 0.070 0.000 0.763 66 P CB 0.418 32.138 31.700 0.035 0.000 0.810 67 G N 3.537 112.374 108.800 0.061 0.000 2.483 67 G HA2 0.291 4.252 3.960 0.001 0.000 0.248 67 G HA3 0.291 4.252 3.960 0.001 0.000 0.248 67 G C -0.306 174.622 174.900 0.046 0.000 1.248 67 G CA -0.692 44.443 45.100 0.058 0.000 0.838 67 G HN 0.446 nan 8.290 nan 0.000 0.566 68 L N 2.359 123.620 121.223 0.064 0.000 2.456 68 L HA 0.057 4.398 4.340 0.001 0.000 0.277 68 L C 1.423 178.315 176.870 0.036 0.000 1.124 68 L CA -0.473 54.412 54.840 0.076 0.000 0.880 68 L CB 0.888 43.007 42.059 0.101 0.000 1.192 68 L HN 0.586 nan 8.230 nan 0.000 0.463 69 Q N 2.701 122.495 119.800 -0.009 0.000 2.187 69 Q HA -0.007 4.334 4.340 0.001 0.000 0.199 69 Q C -0.359 175.425 176.000 -0.361 0.000 0.957 69 Q CA 1.174 56.842 55.803 -0.225 0.000 0.857 69 Q CB -0.007 28.509 28.738 -0.370 0.000 0.929 69 Q HN 0.525 nan 8.270 nan 0.000 0.453 70 Y N -0.261 120.040 120.300 0.001 0.000 2.352 70 Y HA 0.616 5.166 4.550 0.001 0.000 0.339 70 Y C 0.802 176.707 175.900 0.009 0.000 0.992 70 Y CA -0.701 57.391 58.100 -0.013 0.000 1.100 70 Y CB 1.790 40.242 38.460 -0.014 0.000 1.192 70 Y HN -0.094 nan 8.280 nan 0.000 0.458 71 G N 0.665 109.528 108.800 0.104 0.000 3.108 71 G HA2 0.298 4.259 3.960 0.001 0.000 0.268 71 G HA3 0.298 4.259 3.960 0.001 0.000 0.268 71 G C -1.811 173.193 174.900 0.174 0.000 1.361 71 G CA -0.761 44.429 45.100 0.150 0.000 1.047 71 G HN 0.497 nan 8.290 nan 0.000 0.540 72 Y N 0.780 121.190 120.300 0.183 0.000 2.426 72 Y HA 0.266 4.817 4.550 0.001 0.000 0.344 72 Y C 1.221 177.245 175.900 0.207 0.000 1.256 72 Y CA 0.052 58.201 58.100 0.083 0.000 1.451 72 Y CB 0.511 38.991 38.460 0.033 0.000 1.342 72 Y HN 0.351 nan 8.280 nan 0.000 0.600 73 K N 2.641 122.421 120.400 -1.033 0.000 2.511 73 K HA 0.002 4.323 4.320 0.001 0.000 0.280 73 K C 0.189 176.710 176.600 -0.132 0.000 1.008 73 K CA 0.311 56.245 56.287 -0.587 0.000 1.050 73 K CB 0.214 32.233 32.500 -0.801 0.000 0.889 73 K HN 0.602 nan 8.250 nan 0.000 0.484 74 S N 3.007 118.736 115.700 0.049 0.000 2.537 74 S HA -0.021 4.450 4.470 0.001 0.000 0.286 74 S C -0.237 174.421 174.600 0.098 0.000 1.299 74 S CA -0.570 57.706 58.200 0.127 0.000 1.067 74 S CB 0.424 63.660 63.200 0.060 0.000 0.864 74 S HN 0.298 nan 8.310 nan 0.000 0.494 75 Q N 2.867 122.720 119.800 0.088 0.000 2.222 75 Q HA 0.222 4.563 4.340 0.001 0.000 0.252 75 Q C 1.030 177.006 176.000 -0.040 0.000 0.926 75 Q CA -0.369 55.484 55.803 0.083 0.000 0.899 75 Q CB 1.282 30.099 28.738 0.132 0.000 1.250 75 Q HN 0.937 nan 8.270 nan 0.000 0.441 76 Q N 2.253 122.007 119.800 -0.077 0.000 2.077 76 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 76 Q C 0.510 176.306 176.000 -0.339 0.000 0.989 76 Q CA 1.862 57.580 55.803 -0.141 0.000 0.853 76 Q CB 0.246 28.857 28.738 -0.212 0.000 0.907 76 Q HN 0.434 nan 8.270 nan 0.000 0.418 77 K N -0.430 119.636 120.400 -0.557 0.000 2.487 77 K HA 0.014 4.335 4.320 0.001 0.000 0.192 77 K C 1.300 177.690 176.600 -0.349 0.000 1.027 77 K CA 0.841 56.684 56.287 -0.739 0.000 1.054 77 K CB 0.433 32.486 32.500 -0.745 0.000 0.824 77 K HN 0.267 nan 8.250 nan 0.000 0.510 78 S N -2.403 113.121 115.700 -0.293 0.000 2.684 78 S HA 0.149 4.620 4.470 0.001 0.000 0.268 78 S C 1.182 175.579 174.600 -0.338 0.000 1.075 78 S CA -0.056 57.922 58.200 -0.370 0.000 1.184 78 S CB 1.167 64.054 63.200 -0.523 0.000 1.129 78 S HN 0.195 nan 8.310 nan 0.000 0.630 79 G N -0.312 108.266 108.800 -0.371 0.000 4.250 79 G HA2 0.507 4.468 3.960 0.001 0.000 0.242 79 G HA3 0.507 4.468 3.960 0.001 0.000 0.242 79 G C 0.894 175.382 174.900 -0.687 0.000 1.075 79 G CA -0.002 44.615 45.100 -0.805 0.000 0.846 79 G HN 1.372 nan 8.290 nan 0.000 0.445 80 G N -0.626 108.024 108.800 -0.249 0.000 2.284 80 G HA2 0.349 4.310 3.960 0.001 0.000 0.230 80 G HA3 0.349 4.310 3.960 0.001 0.000 0.230 80 G C 1.123 176.194 174.900 0.286 0.000 1.021 80 G CA 0.956 46.050 45.100 -0.011 0.000 0.619 80 G HN 2.400 nan 8.290 nan 0.000 0.510 81 G N -0.902 107.998 108.800 0.166 0.000 2.484 81 G HA2 0.170 4.131 3.960 0.001 0.000 0.685 81 G HA3 0.170 4.131 3.960 0.001 0.000 0.685 81 G C -0.160 174.895 174.900 0.259 0.000 1.294 81 G CA 0.517 45.801 45.100 0.307 0.000 0.879 81 G HN 0.846 nan 8.290 nan 0.000 0.646 82 N N -0.189 118.651 118.700 0.235 0.000 2.370 82 N HA -0.012 4.729 4.740 0.001 0.000 0.198 82 N C 1.597 177.184 175.510 0.128 0.000 1.156 82 N CA 0.937 54.067 53.050 0.133 0.000 0.839 82 N CB -0.007 38.524 38.487 0.073 0.000 0.989 82 N HN 0.777 nan 8.380 nan 0.000 0.468 83 H N -2.692 116.413 119.070 0.059 0.000 2.563 83 H HA 0.164 4.721 4.556 0.002 0.000 0.264 83 H C 0.082 175.353 175.328 -0.095 0.000 0.957 83 H CA -0.383 55.635 56.048 -0.050 0.000 1.173 83 H CB -0.209 29.467 29.762 -0.143 0.000 1.420 83 H HN -0.052 nan 8.280 nan 0.000 0.551 84 F N 2.657 122.319 119.950 -0.480 0.000 2.518 84 F HA 0.212 4.739 4.527 0.001 0.000 0.359 84 F C -1.681 174.054 175.800 -0.109 0.000 1.118 84 F CA -2.386 55.433 58.000 -0.301 0.000 1.287 84 F CB 0.431 39.258 39.000 -0.289 0.000 1.132 84 F HN 0.087 nan 8.300 nan 0.000 0.587 85 P HA 0.239 nan 4.420 nan 0.000 0.272 85 P C 0.686 178.044 177.300 0.098 0.000 1.240 85 P CA 0.711 63.859 63.100 0.080 0.000 0.791 85 P CB 0.827 32.565 31.700 0.063 0.000 0.978 86 G N -0.046 108.794 108.800 0.066 0.000 2.990 86 G HA2 -0.284 3.677 3.960 0.001 0.000 0.225 86 G HA3 -0.284 3.677 3.960 0.001 0.000 0.225 86 G C 0.559 175.495 174.900 0.060 0.000 1.304 86 G CA 0.545 45.680 45.100 0.059 0.000 0.816 86 G HN 0.891 nan 8.290 nan 0.000 0.528 87 T N 1.333 115.927 114.554 0.067 0.000 2.867 87 T HA 0.480 4.831 4.350 0.001 0.000 0.297 87 T C 0.007 174.740 174.700 0.055 0.000 0.989 87 T CA 1.401 63.532 62.100 0.051 0.000 1.159 87 T CB 0.706 69.599 68.868 0.042 0.000 0.928 87 T HN 0.697 nan 8.240 nan 0.000 0.538 88 T N 5.262 119.860 114.554 0.073 0.000 2.892 88 T HA 0.479 4.830 4.350 0.001 0.000 0.311 88 T C -0.508 174.272 174.700 0.134 0.000 1.033 88 T CA -0.688 61.480 62.100 0.113 0.000 0.991 88 T CB 1.054 70.047 68.868 0.208 0.000 0.981 88 T HN 0.704 nan 8.240 nan 0.000 0.457 89 S N 2.983 118.706 115.700 0.039 0.000 2.578 89 S HA 0.690 5.161 4.470 0.001 0.000 0.301 89 S C -0.131 174.446 174.600 -0.039 0.000 1.091 89 S CA -0.942 57.254 58.200 -0.008 0.000 1.032 89 S CB 1.099 64.240 63.200 -0.098 0.000 1.064 89 S HN 0.482 nan 8.310 nan 0.000 0.508 90 L N 1.461 122.667 121.223 -0.030 0.000 2.375 90 L HA 0.482 4.823 4.340 0.001 0.000 0.268 90 L C -0.129 176.709 176.870 -0.054 0.000 1.058 90 L CA -1.047 53.773 54.840 -0.034 0.000 0.803 90 L CB 0.738 42.807 42.059 0.016 0.000 1.212 90 L HN 0.499 nan 8.230 nan 0.000 0.451 91 D N 0.757 121.135 120.400 -0.037 0.000 2.357 91 D HA 0.099 4.740 4.640 0.001 0.000 0.242 91 D C 0.988 177.272 176.300 -0.027 0.000 1.153 91 D CA 0.268 54.263 54.000 -0.008 0.000 0.918 91 D CB 1.526 42.321 40.800 -0.008 0.000 1.181 91 D HN 0.698 nan 8.370 nan 0.000 0.435 92 G N 0.753 109.494 108.800 -0.099 0.000 2.440 92 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 92 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 92 G C 1.387 176.217 174.900 -0.118 0.000 1.154 92 G CA 1.147 45.905 45.100 -0.571 0.000 0.767 92 G HN 0.530 nan 8.290 nan 0.000 0.552 93 A N 0.198 123.012 122.820 -0.010 0.000 1.972 93 A HA 0.014 4.335 4.320 0.001 0.000 0.219 93 A C 2.525 180.120 177.584 0.019 0.000 1.169 93 A CA 2.367 54.422 52.037 0.030 0.000 0.635 93 A CB -0.760 18.255 19.000 0.026 0.000 0.810 93 A HN 0.311 nan 8.150 nan 0.000 0.446 94 T N 0.013 114.567 114.554 0.000 0.000 2.777 94 T HA -0.108 4.243 4.350 0.001 0.000 0.266 94 T C 1.827 176.540 174.700 0.022 0.000 1.040 94 T CA 1.464 63.566 62.100 0.003 0.000 1.141 94 T CB -0.311 68.550 68.868 -0.012 0.000 0.868 94 T HN 0.334 nan 8.240 nan 0.000 0.444 95 L N 1.174 122.414 121.223 0.029 0.000 2.044 95 L HA 0.009 4.350 4.340 0.001 0.000 0.205 95 L C 2.476 179.400 176.870 0.090 0.000 1.075 95 L CA 1.868 56.750 54.840 0.070 0.000 0.747 95 L CB -1.404 40.707 42.059 0.088 0.000 0.903 95 L HN 0.133 nan 8.230 nan 0.000 0.435 96 T N -0.239 114.379 114.554 0.107 0.000 2.699 96 T HA -0.154 4.197 4.350 0.001 0.000 0.268 96 T C 1.656 176.387 174.700 0.051 0.000 1.036 96 T CA 1.466 63.628 62.100 0.104 0.000 1.147 96 T CB -0.928 68.016 68.868 0.126 0.000 0.862 96 T HN 0.614 nan 8.240 nan 0.000 0.446 97 G N 0.560 109.382 108.800 0.036 0.000 2.422 97 G HA2 -0.175 3.786 3.960 0.001 0.000 0.218 97 G HA3 -0.175 3.786 3.960 0.001 0.000 0.218 97 G C 1.689 176.595 174.900 0.011 0.000 1.140 97 G CA 1.316 46.425 45.100 0.015 0.000 0.775 97 G HN 0.447 nan 8.290 nan 0.000 0.545 98 T N 0.776 115.344 114.554 0.024 0.000 2.737 98 T HA -0.091 4.260 4.350 0.001 0.000 0.265 98 T C 2.567 177.280 174.700 0.022 0.000 1.038 98 T CA 1.174 63.290 62.100 0.026 0.000 1.144 98 T CB -0.255 68.639 68.868 0.044 0.000 0.866 98 T HN 0.054 nan 8.240 nan 0.000 0.434 99 V N 1.679 121.613 119.914 0.033 0.000 2.295 99 V HA -0.234 3.887 4.120 0.001 0.000 0.246 99 V C 2.687 178.771 176.094 -0.016 0.000 1.049 99 V CA 2.009 64.323 62.300 0.023 0.000 1.024 99 V CB -0.726 31.122 31.823 0.042 0.000 0.648 99 V HN 0.514 nan 8.190 nan 0.000 0.447 100 Q N -0.287 119.498 119.800 -0.024 0.000 2.096 100 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 100 Q C 1.927 177.883 176.000 -0.073 0.000 0.982 100 Q CA 2.259 58.026 55.803 -0.060 0.000 0.850 100 Q CB -0.175 28.535 28.738 -0.047 0.000 0.901 100 Q HN 0.640 nan 8.270 nan 0.000 0.422 101 D N 0.425 120.797 120.400 -0.047 0.000 2.117 101 D HA -0.136 4.505 4.640 0.001 0.000 0.197 101 D C 1.950 178.212 176.300 -0.062 0.000 0.987 101 D CA 1.158 55.128 54.000 -0.049 0.000 0.829 101 D CB -0.213 40.571 40.800 -0.027 0.000 0.961 101 D HN 0.371 nan 8.370 nan 0.000 0.460 102 I N 0.606 121.149 120.570 -0.046 0.000 2.179 102 I HA -0.229 3.942 4.170 0.001 0.000 0.242 102 I C 2.368 178.438 176.117 -0.080 0.000 1.088 102 I CA 0.740 62.014 61.300 -0.044 0.000 1.357 102 I CB -0.153 37.846 38.000 -0.003 0.000 1.051 102 I HN -0.046 nan 8.210 nan 0.000 0.409 103 I N 0.374 120.880 120.570 -0.107 0.000 2.208 103 I HA -0.321 3.850 4.170 0.001 0.000 0.245 103 I C 2.777 178.717 176.117 -0.295 0.000 1.097 103 I CA 1.344 62.512 61.300 -0.220 0.000 1.363 103 I CB -0.390 37.419 38.000 -0.318 0.000 1.051 103 I HN 0.175 nan 8.210 nan 0.000 0.413 104 R N 0.899 121.264 120.500 -0.225 0.000 2.083 104 R HA -0.191 4.150 4.340 0.001 0.000 0.237 104 R C 2.265 178.470 176.300 -0.159 0.000 1.137 104 R CA 1.533 57.519 56.100 -0.190 0.000 0.951 104 R CB -0.078 30.143 30.300 -0.131 0.000 0.851 104 R HN 0.298 nan 8.270 nan 0.000 0.434 105 E N 0.558 120.658 120.200 -0.168 0.000 2.077 105 E HA -0.196 4.155 4.350 0.001 0.000 0.193 105 E C 2.124 178.421 176.600 -0.504 0.000 0.989 105 E CA 1.179 57.429 56.400 -0.250 0.000 0.800 105 E CB -0.151 29.425 29.700 -0.206 0.000 0.746 105 E HN 0.433 nan 8.360 nan 0.000 0.452 106 L N 0.526 121.539 121.223 -0.351 0.000 2.079 106 L HA -0.185 4.156 4.340 0.001 0.000 0.210 106 L C 2.597 179.511 176.870 0.073 0.000 1.081 106 L CA 1.137 55.870 54.840 -0.177 0.000 0.752 106 L CB -0.591 41.557 42.059 0.149 0.000 0.896 106 L HN 0.076 nan 8.230 nan 0.000 0.433 107 A N -0.007 122.881 122.820 0.114 0.000 1.933 107 A HA -0.241 4.080 4.320 0.001 0.000 0.218 107 A C 2.440 180.087 177.584 0.106 0.000 1.175 107 A CA 1.673 53.828 52.037 0.197 0.000 0.628 107 A CB -0.557 18.482 19.000 0.065 0.000 0.814 107 A HN 0.351 nan 8.150 nan 0.000 0.444 108 R N -0.983 119.533 120.500 0.026 0.000 2.092 108 R HA -0.150 4.191 4.340 0.001 0.000 0.231 108 R C 1.897 178.309 176.300 0.187 0.000 1.119 108 R CA 1.666 57.810 56.100 0.074 0.000 0.970 108 R CB -0.441 29.887 30.300 0.047 0.000 0.864 108 R HN 0.800 nan 8.270 nan 0.000 0.440 109 H N -1.937 117.206 119.070 0.122 0.000 2.456 109 H HA -0.003 4.554 4.556 0.001 0.000 0.296 109 H C 1.160 176.534 175.328 0.076 0.000 1.079 109 H CA 0.471 56.604 56.048 0.142 0.000 1.322 109 H CB 0.324 30.240 29.762 0.257 0.000 1.388 109 H HN 0.608 nan 8.280 nan 0.000 0.538 110 G N 0.177 109.095 108.800 0.197 0.000 2.192 110 G HA2 -0.246 3.714 3.960 0.001 0.000 0.193 110 G HA3 -0.246 3.714 3.960 0.001 0.000 0.193 110 G C 0.193 175.123 174.900 0.051 0.000 0.999 110 G CA 0.107 45.265 45.100 0.096 0.000 0.659 110 G HN 0.178 nan 8.290 nan 0.000 0.503 111 V N 1.266 121.235 119.914 0.091 0.000 2.963 111 V HA 0.482 4.603 4.120 0.001 0.000 0.306 111 V C 1.351 177.336 176.094 -0.181 0.000 1.077 111 V CA 0.315 62.599 62.300 -0.027 0.000 1.124 111 V CB 1.428 33.287 31.823 0.060 0.000 0.987 111 V HN 0.333 nan 8.190 nan 0.000 0.487 112 R N 2.387 122.611 120.500 -0.461 0.000 2.519 112 R HA 0.297 4.638 4.340 0.001 0.000 0.375 112 R C -0.091 175.641 176.300 -0.947 0.000 0.926 112 R CA -0.138 55.493 56.100 -0.781 0.000 1.166 112 R CB 0.690 30.807 30.300 -0.305 0.000 1.626 112 R HN 0.590 nan 8.270 nan 0.000 0.529 113 R N 0.869 120.870 120.500 -0.832 0.000 2.502 113 R HA 0.439 4.780 4.340 0.001 0.000 0.298 113 R C -1.416 174.495 176.300 -0.649 0.000 1.018 113 R CA -0.754 54.811 56.100 -0.892 0.000 0.899 113 R CB 2.064 31.667 30.300 -1.162 0.000 1.181 113 R HN -0.163 nan 8.270 nan 0.000 0.444 114 L N 2.800 123.824 121.223 -0.331 0.000 2.408 114 L HA 0.555 4.895 4.340 0.001 0.000 0.268 114 L C -1.464 175.494 176.870 0.145 0.000 0.986 114 L CA -0.745 54.085 54.840 -0.017 0.000 0.820 114 L CB 2.429 44.619 42.059 0.219 0.000 1.303 114 L HN 0.329 nan 8.230 nan 0.000 0.411 115 V N 6.099 126.086 119.914 0.122 0.000 2.409 115 V HA 0.471 4.592 4.120 0.001 0.000 0.291 115 V C -0.246 175.911 176.094 0.106 0.000 1.020 115 V CA -0.470 61.930 62.300 0.167 0.000 0.848 115 V CB 1.611 33.525 31.823 0.153 0.000 0.990 115 V HN 0.620 nan 8.190 nan 0.000 0.430 116 L N 5.565 126.849 121.223 0.102 0.000 2.272 116 L HA 0.578 4.919 4.340 0.001 0.000 0.289 116 L C -0.109 176.793 176.870 0.054 0.000 1.032 116 L CA 0.011 54.898 54.840 0.078 0.000 0.810 116 L CB 1.302 43.407 42.059 0.076 0.000 1.205 116 L HN 0.626 nan 8.230 nan 0.000 0.422 117 M N 5.558 125.190 119.600 0.053 0.000 2.044 117 M HA 0.275 4.756 4.480 0.001 0.000 0.333 117 M C -0.680 175.665 176.300 0.075 0.000 1.004 117 M CA -0.235 55.092 55.300 0.044 0.000 0.954 117 M CB 0.713 33.335 32.600 0.037 0.000 1.468 117 M HN 0.573 nan 8.290 nan 0.000 0.414 118 N N 2.498 121.216 118.700 0.030 0.000 2.514 118 N HA 0.294 5.035 4.740 0.001 0.000 0.277 118 N C 0.419 176.001 175.510 0.121 0.000 1.126 118 N CA 0.180 53.267 53.050 0.062 0.000 0.978 118 N CB 1.283 39.760 38.487 -0.017 0.000 1.106 118 N HN 0.924 nan 8.380 nan 0.000 0.461 119 G N 1.193 110.196 108.800 0.339 0.000 3.228 119 G HA2 -0.030 3.931 3.960 0.001 0.000 0.245 119 G HA3 -0.030 3.931 3.960 0.001 0.000 0.245 119 G C -0.305 175.051 174.900 0.759 0.000 1.051 119 G CA 0.025 45.506 45.100 0.635 0.000 0.809 119 G HN 0.727 nan 8.290 nan 0.000 0.531 120 H N -0.763 118.603 119.070 0.493 0.000 2.708 120 H HA 0.376 4.933 4.556 0.002 0.000 0.320 120 H C 0.643 176.287 175.328 0.525 0.000 0.991 120 H CA -1.190 55.146 56.048 0.480 0.000 1.243 120 H CB 0.754 30.717 29.762 0.335 0.000 1.446 120 H HN 0.015 nan 8.280 nan 0.000 0.502 121 Y N 3.660 124.080 120.300 0.199 0.000 2.062 121 Y HA -0.339 4.211 4.550 0.001 0.000 0.276 121 Y C 1.589 177.494 175.900 0.010 0.000 1.189 121 Y CA 2.536 60.743 58.100 0.179 0.000 1.130 121 Y CB 0.267 38.731 38.460 0.007 0.000 0.959 121 Y HN 0.734 nan 8.280 nan 0.000 0.499 122 E N -0.081 120.087 120.200 -0.054 0.000 2.401 122 E HA -0.164 4.187 4.350 0.001 0.000 0.199 122 E C 1.578 178.366 176.600 0.313 0.000 1.023 122 E CA 0.981 57.463 56.400 0.137 0.000 0.859 122 E CB -0.210 29.600 29.700 0.183 0.000 0.780 122 E HN 0.502 nan 8.360 nan 0.000 0.523 123 N N -0.290 118.583 118.700 0.289 0.000 2.354 123 N HA -0.030 4.711 4.740 0.001 0.000 0.179 123 N C 1.411 177.053 175.510 0.219 0.000 1.021 123 N CA 0.577 53.857 53.050 0.384 0.000 0.887 123 N CB -0.119 38.580 38.487 0.355 0.000 0.974 123 N HN -0.003 nan 8.380 nan 0.000 0.437 124 S N 1.430 117.165 115.700 0.058 0.000 2.422 124 S HA -0.209 4.261 4.470 0.001 0.000 0.248 124 S C 1.874 176.403 174.600 -0.117 0.000 1.069 124 S CA 1.447 59.611 58.200 -0.059 0.000 1.214 124 S CB -0.222 62.886 63.200 -0.154 0.000 1.122 124 S HN 0.279 nan 8.310 nan 0.000 0.432 125 M N -0.057 119.385 119.600 -0.263 0.000 2.213 125 M HA 0.018 4.499 4.480 0.001 0.000 0.263 125 M C 1.881 177.878 176.300 -0.504 0.000 1.062 125 M CA 1.280 56.324 55.300 -0.428 0.000 1.105 125 M CB -1.597 30.644 32.600 -0.599 0.000 1.385 125 M HN 0.304 nan 8.290 nan 0.000 0.417 126 F N 0.064 119.953 119.950 -0.101 0.000 2.206 126 F HA -0.073 4.455 4.527 0.002 0.000 0.298 126 F C 2.310 178.091 175.800 -0.032 0.000 1.090 126 F CA 0.690 58.642 58.000 -0.079 0.000 1.323 126 F CB -0.763 38.183 39.000 -0.089 0.000 1.028 126 F HN 0.015 nan 8.300 nan 0.000 0.492 127 I N -0.488 120.149 120.570 0.112 0.000 2.179 127 I HA -0.267 3.904 4.170 0.001 0.000 0.242 127 I C 2.307 178.432 176.117 0.013 0.000 1.088 127 I CA 0.928 62.271 61.300 0.071 0.000 1.357 127 I CB -0.557 37.480 38.000 0.062 0.000 1.051 127 I HN -0.074 nan 8.210 nan 0.000 0.409 128 V N 0.671 120.563 119.914 -0.037 0.000 2.332 128 V HA -0.304 3.817 4.120 0.001 0.000 0.248 128 V C 2.530 178.591 176.094 -0.055 0.000 1.055 128 V CA 2.245 64.511 62.300 -0.057 0.000 1.038 128 V CB -0.590 31.175 31.823 -0.096 0.000 0.651 128 V HN 0.440 nan 8.190 nan 0.000 0.450 129 E N 0.780 120.941 120.200 -0.066 0.000 2.106 129 E HA -0.106 4.245 4.350 0.001 0.000 0.192 129 E C 2.195 178.781 176.600 -0.024 0.000 0.984 129 E CA 1.518 57.889 56.400 -0.049 0.000 0.806 129 E CB -0.788 28.885 29.700 -0.045 0.000 0.750 129 E HN 0.472 nan 8.360 nan 0.000 0.458 130 G N 0.674 109.474 108.800 0.001 0.000 2.418 130 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 130 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 130 G C 1.704 176.581 174.900 -0.039 0.000 1.158 130 G CA 1.027 46.125 45.100 -0.004 0.000 0.771 130 G HN 0.330 nan 8.290 nan 0.000 0.545 131 I N 0.579 121.130 120.570 -0.033 0.000 2.202 131 I HA -0.133 4.038 4.170 0.001 0.000 0.242 131 I C 2.436 178.512 176.117 -0.069 0.000 1.091 131 I CA 1.600 62.872 61.300 -0.047 0.000 1.368 131 I CB -0.241 37.751 38.000 -0.013 0.000 1.058 131 I HN 0.156 nan 8.210 nan 0.000 0.410 132 D N 0.825 121.191 120.400 -0.058 0.000 2.123 132 D HA -0.179 4.462 4.640 0.001 0.000 0.196 132 D C 2.265 178.509 176.300 -0.094 0.000 0.992 132 D CA 1.304 55.263 54.000 -0.067 0.000 0.833 132 D CB 0.013 40.779 40.800 -0.056 0.000 0.954 132 D HN 0.210 nan 8.370 nan 0.000 0.455 133 L N -0.064 121.107 121.223 -0.087 0.000 2.056 133 L HA -0.087 4.254 4.340 0.001 0.000 0.207 133 L C 2.603 179.384 176.870 -0.148 0.000 1.078 133 L CA 1.065 55.843 54.840 -0.102 0.000 0.749 133 L CB -0.576 41.444 42.059 -0.065 0.000 0.901 133 L HN 0.090 nan 8.230 nan 0.000 0.433 134 A N 0.247 122.978 122.820 -0.149 0.000 1.898 134 A HA -0.141 4.180 4.320 0.001 0.000 0.216 134 A C 2.252 179.686 177.584 -0.250 0.000 1.181 134 A CA 1.282 53.199 52.037 -0.201 0.000 0.620 134 A CB -0.670 18.200 19.000 -0.217 0.000 0.819 134 A HN 0.344 nan 8.150 nan 0.000 0.442 135 L N -1.136 119.956 121.223 -0.220 0.000 2.083 135 L HA -0.181 4.160 4.340 0.001 0.000 0.209 135 L C 2.764 179.488 176.870 -0.244 0.000 1.083 135 L CA 1.696 56.413 54.840 -0.205 0.000 0.752 135 L CB -0.470 41.520 42.059 -0.115 0.000 0.899 135 L HN 0.487 nan 8.230 nan 0.000 0.433 136 R N 0.509 120.845 120.500 -0.274 0.000 2.083 136 R HA -0.215 4.125 4.340 0.001 0.000 0.237 136 R C 2.178 178.023 176.300 -0.757 0.000 1.137 136 R CA 1.727 57.573 56.100 -0.424 0.000 0.951 136 R CB -0.103 29.988 30.300 -0.348 0.000 0.851 136 R HN 0.319 nan 8.270 nan 0.000 0.434 137 E N -0.280 119.583 120.200 -0.562 0.000 2.072 137 E HA -0.174 4.176 4.350 0.001 0.000 0.191 137 E C 1.812 178.231 176.600 -0.302 0.000 0.985 137 E CA 0.944 57.065 56.400 -0.465 0.000 0.801 137 E CB 0.046 29.611 29.700 -0.225 0.000 0.750 137 E HN 0.178 nan 8.360 nan 0.000 0.452 138 L N 0.987 122.045 121.223 -0.276 0.000 2.079 138 L HA -0.190 4.151 4.340 0.001 0.000 0.210 138 L C 2.221 178.944 176.870 -0.245 0.000 1.081 138 L CA 1.617 56.327 54.840 -0.217 0.000 0.752 138 L CB -0.482 41.444 42.059 -0.221 0.000 0.896 138 L HN 0.049 nan 8.230 nan 0.000 0.433 139 R N -1.790 118.524 120.500 -0.309 0.000 2.081 139 R HA -0.183 4.158 4.340 0.001 0.000 0.235 139 R C 2.325 178.598 176.300 -0.045 0.000 1.131 139 R CA 1.616 57.522 56.100 -0.324 0.000 0.960 139 R CB -0.530 29.667 30.300 -0.172 0.000 0.856 139 R HN 0.425 nan 8.270 nan 0.000 0.436 140 Y N -0.019 120.229 120.300 -0.087 0.000 2.256 140 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 140 Y C 2.319 178.195 175.900 -0.039 0.000 1.155 140 Y CA 0.157 58.233 58.100 -0.041 0.000 1.203 140 Y CB -0.047 38.393 38.460 -0.033 0.000 0.980 140 Y HN 0.175 nan 8.280 nan 0.000 0.530 141 A N -0.222 122.646 122.820 0.080 0.000 2.238 141 A HA 0.337 4.657 4.320 0.001 0.000 0.208 141 A C 1.930 179.526 177.584 0.021 0.000 1.177 141 A CA 0.899 52.958 52.037 0.037 0.000 0.804 141 A CB -0.779 18.222 19.000 0.003 0.000 0.823 141 A HN 0.578 nan 8.150 nan 0.000 0.482 142 G N -0.972 107.826 108.800 -0.003 0.000 2.175 142 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 142 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 142 G C 0.103 174.996 174.900 -0.011 0.000 0.982 142 G CA 0.188 45.327 45.100 0.066 0.000 0.641 142 G HN 0.475 nan 8.290 nan 0.000 0.527 143 I N 1.169 121.628 120.570 -0.184 0.000 2.301 143 I HA 0.433 4.604 4.170 0.001 0.000 0.292 143 I C 0.974 176.920 176.117 -0.284 0.000 1.046 143 I CA -0.691 60.546 61.300 -0.104 0.000 1.282 143 I CB 0.954 38.942 38.000 -0.019 0.000 1.409 143 I HN 0.132 nan 8.210 nan 0.000 0.484 144 H N 2.455 121.568 119.070 0.071 0.000 2.893 144 H HA 0.045 4.602 4.556 0.002 0.000 0.270 144 H C 0.530 175.910 175.328 0.085 0.000 1.095 144 H CA -0.125 55.965 56.048 0.069 0.000 1.186 144 H CB 0.167 29.959 29.762 0.050 0.000 1.562 144 H HN 0.592 nan 8.280 nan 0.000 0.536 145 D N 0.039 120.549 120.400 0.184 0.000 2.427 145 D HA -0.042 4.599 4.640 0.001 0.000 0.224 145 D C -0.122 176.250 176.300 0.120 0.000 1.157 145 D CA -0.476 53.604 54.000 0.134 0.000 0.828 145 D CB -0.710 40.145 40.800 0.092 0.000 0.974 145 D HN 0.177 nan 8.370 nan 0.000 0.498 146 F N 1.601 121.575 119.950 0.041 0.000 2.420 146 F HA 0.331 4.858 4.527 0.001 0.000 0.352 146 F C 0.288 176.129 175.800 0.069 0.000 1.108 146 F CA -0.629 57.392 58.000 0.035 0.000 1.162 146 F CB 0.946 39.945 39.000 -0.001 0.000 1.118 146 F HN -0.282 nan 8.300 nan 0.000 0.510 147 K N 5.657 126.102 120.400 0.075 0.000 2.397 147 K HA 0.657 4.978 4.320 0.001 0.000 0.253 147 K C -1.998 174.806 176.600 0.340 0.000 0.932 147 K CA -0.694 55.742 56.287 0.248 0.000 0.795 147 K CB 1.751 34.418 32.500 0.279 0.000 1.159 147 K HN 0.499 nan 8.250 nan 0.000 0.424 148 V N 3.746 123.856 119.914 0.326 0.000 2.628 148 V HA 0.457 4.577 4.120 0.001 0.000 0.306 148 V C -0.731 175.487 176.094 0.207 0.000 1.045 148 V CA -0.953 61.536 62.300 0.315 0.000 0.905 148 V CB 1.853 33.830 31.823 0.256 0.000 0.997 148 V HN 0.531 nan 8.190 nan 0.000 0.436 149 V N 4.798 124.846 119.914 0.224 0.000 2.409 149 V HA 0.526 4.647 4.120 0.001 0.000 0.291 149 V C -0.366 175.790 176.094 0.103 0.000 1.020 149 V CA -0.482 61.881 62.300 0.106 0.000 0.848 149 V CB 1.942 33.808 31.823 0.071 0.000 0.990 149 V HN 0.647 nan 8.190 nan 0.000 0.430 150 V N 6.572 126.521 119.914 0.057 0.000 2.513 150 V HA 0.774 4.895 4.120 0.001 0.000 0.299 150 V C -0.474 175.630 176.094 0.015 0.000 1.035 150 V CA -0.635 61.686 62.300 0.035 0.000 0.889 150 V CB 1.492 33.321 31.823 0.010 0.000 0.988 150 V HN 0.818 nan 8.190 nan 0.000 0.440 151 L N 1.627 122.848 121.223 -0.003 0.000 2.582 151 L HA 0.817 5.158 4.340 0.001 0.000 0.257 151 L C -0.593 176.181 176.870 -0.161 0.000 0.974 151 L CA -0.527 54.297 54.840 -0.026 0.000 0.851 151 L CB 2.130 44.277 42.059 0.148 0.000 1.424 151 L HN 0.327 nan 8.230 nan 0.000 0.412 152 S N 0.579 116.051 115.700 -0.380 0.000 2.438 152 S HA 0.324 4.795 4.470 0.001 0.000 0.316 152 S C 0.481 174.564 174.600 -0.861 0.000 1.084 152 S CA -0.383 57.281 58.200 -0.893 0.000 1.107 152 S CB 0.497 62.811 63.200 -1.477 0.000 0.981 152 S HN 0.821 nan 8.310 nan 0.000 0.466 153 Y N 2.117 122.108 120.300 -0.515 0.000 2.228 153 Y HA -0.247 4.304 4.550 0.002 0.000 0.285 153 Y C 1.637 177.491 175.900 -0.076 0.000 1.178 153 Y CA 1.629 59.614 58.100 -0.193 0.000 1.202 153 Y CB -0.896 37.528 38.460 -0.060 0.000 0.974 153 Y HN 0.834 nan 8.280 nan 0.000 0.527 154 W N 1.005 121.868 121.300 -0.727 0.000 2.525 154 W HA 0.069 4.730 4.660 0.001 0.000 0.259 154 W C 0.996 177.096 176.519 -0.699 0.000 1.253 154 W CA 0.513 57.345 57.345 -0.855 0.000 1.262 154 W CB -0.796 27.585 29.460 -1.800 0.000 1.122 154 W HN -0.036 nan 8.180 nan 0.000 0.607 155 D N 0.671 120.751 120.400 -0.535 0.000 2.310 155 D HA -0.124 4.517 4.640 0.001 0.000 0.212 155 D C 1.143 177.420 176.300 -0.037 0.000 0.965 155 D CA 0.957 54.832 54.000 -0.209 0.000 0.879 155 D CB -0.497 40.136 40.800 -0.278 0.000 0.921 155 D HN 0.228 nan 8.370 nan 0.000 0.510 156 F N 0.336 120.265 119.950 -0.034 0.000 2.811 156 F HA 0.006 4.534 4.527 0.002 0.000 0.301 156 F C 1.140 177.028 175.800 0.146 0.000 1.151 156 F CA 0.148 58.184 58.000 0.060 0.000 1.412 156 F CB 0.231 39.267 39.000 0.061 0.000 1.113 156 F HN -0.287 nan 8.300 nan 0.000 0.579 157 V N 0.897 121.020 119.914 0.347 0.000 2.174 157 V HA 0.089 4.210 4.120 0.001 0.000 0.259 157 V C 0.903 177.184 176.094 0.312 0.000 1.261 157 V CA 0.061 62.590 62.300 0.381 0.000 1.137 157 V CB 0.188 32.357 31.823 0.576 0.000 1.290 157 V HN 0.226 nan 8.190 nan 0.000 0.486 158 K N 0.795 121.311 120.400 0.193 0.000 2.287 158 K HA 0.094 4.415 4.320 0.001 0.000 0.199 158 K C 0.689 177.340 176.600 0.085 0.000 1.061 158 K CA -0.084 56.279 56.287 0.127 0.000 0.976 158 K CB 0.259 32.798 32.500 0.066 0.000 0.898 158 K HN 0.552 nan 8.250 nan 0.000 0.492 159 D N 1.971 122.423 120.400 0.087 0.000 2.570 159 D HA -0.048 4.593 4.640 0.001 0.000 0.243 159 D C -1.902 174.429 176.300 0.052 0.000 1.171 159 D CA -1.014 53.025 54.000 0.065 0.000 0.879 159 D CB 1.073 41.917 40.800 0.073 0.000 1.143 159 D HN -0.078 nan 8.370 nan 0.000 0.511 160 P HA -0.181 nan 4.420 nan 0.000 0.217 160 P C 0.856 178.177 177.300 0.035 0.000 1.148 160 P CA 1.469 64.586 63.100 0.030 0.000 0.828 160 P CB 0.140 31.857 31.700 0.028 0.000 0.783 161 A N -0.716 122.127 122.820 0.039 0.000 1.902 161 A HA -0.146 4.175 4.320 0.001 0.000 0.217 161 A C 2.268 179.881 177.584 0.048 0.000 1.181 161 A CA 1.828 53.888 52.037 0.040 0.000 0.623 161 A CB -1.621 17.401 19.000 0.037 0.000 0.818 161 A HN 0.048 nan 8.150 nan 0.000 0.443 162 V N 0.211 120.160 119.914 0.059 0.000 2.453 162 V HA -0.217 3.903 4.120 0.001 0.000 0.247 162 V C 2.384 178.528 176.094 0.084 0.000 1.048 162 V CA 1.735 64.080 62.300 0.075 0.000 1.049 162 V CB -0.725 31.157 31.823 0.100 0.000 0.672 162 V HN 0.548 nan 8.190 nan 0.000 0.457 163 I N -0.043 120.565 120.570 0.064 0.000 2.226 163 I HA -0.287 3.884 4.170 0.001 0.000 0.245 163 I C 2.710 178.891 176.117 0.107 0.000 1.100 163 I CA 1.806 63.129 61.300 0.038 0.000 1.374 163 I CB -0.420 37.520 38.000 -0.101 0.000 1.057 163 I HN 0.403 nan 8.210 nan 0.000 0.413 164 Q N 1.431 121.275 119.800 0.074 0.000 2.020 164 Q HA -0.291 4.050 4.340 0.001 0.000 0.202 164 Q C 2.371 178.417 176.000 0.076 0.000 0.982 164 Q CA 1.967 57.818 55.803 0.079 0.000 0.838 164 Q CB -0.113 28.656 28.738 0.052 0.000 0.899 164 Q HN 0.329 nan 8.270 nan 0.000 0.423 165 R N -0.269 120.264 120.500 0.054 0.000 2.096 165 R HA -0.118 4.223 4.340 0.001 0.000 0.235 165 R C 2.291 178.596 176.300 0.008 0.000 1.127 165 R CA 1.043 57.161 56.100 0.031 0.000 0.968 165 R CB -0.189 30.128 30.300 0.029 0.000 0.861 165 R HN 0.281 nan 8.270 nan 0.000 0.440 166 L N -0.521 120.713 121.223 0.018 0.000 2.044 166 L HA -0.077 4.264 4.340 0.001 0.000 0.205 166 L C 0.506 177.214 176.870 -0.270 0.000 1.075 166 L CA 1.689 56.465 54.840 -0.106 0.000 0.747 166 L CB -0.465 41.576 42.059 -0.030 0.000 0.903 166 L HN 0.228 nan 8.230 nan 0.000 0.435 167 Y N -0.509 119.807 120.300 0.027 0.000 2.635 167 Y HA 0.301 4.852 4.550 0.001 0.000 0.373 167 Y C -1.932 173.989 175.900 0.036 0.000 1.000 167 Y CA -2.657 55.473 58.100 0.050 0.000 1.219 167 Y CB -0.090 38.430 38.460 0.099 0.000 1.294 167 Y HN 0.082 nan 8.280 nan 0.000 0.612 168 P HA 0.021 nan 4.420 nan 0.000 0.252 168 P C 0.327 177.672 177.300 0.074 0.000 1.635 168 P CA 0.910 64.053 63.100 0.072 0.000 1.206 168 P CB 0.295 32.014 31.700 0.032 0.000 1.911 169 E N 1.662 121.920 120.200 0.097 0.000 1.769 169 E HA 0.211 4.562 4.350 0.001 0.000 0.172 169 E C 0.145 176.789 176.600 0.074 0.000 0.799 169 E CA 0.678 57.122 56.400 0.074 0.000 1.207 169 E CB -0.449 29.297 29.700 0.077 0.000 3.012 169 E HN 0.309 nan 8.360 nan 0.000 0.607 170 G N 0.850 109.712 108.800 0.103 0.000 2.785 170 G HA2 -0.200 3.760 3.960 0.001 0.000 0.686 170 G HA3 -0.200 3.760 3.960 0.001 0.000 0.686 170 G C -0.720 174.233 174.900 0.089 0.000 1.155 170 G CA -0.421 44.724 45.100 0.075 0.000 0.760 170 G HN 0.283 nan 8.290 nan 0.000 0.624 171 F N 2.597 122.434 119.950 -0.189 0.000 2.420 171 F HA 0.521 5.049 4.527 0.001 0.000 0.352 171 F C 1.705 177.263 175.800 -0.404 0.000 1.108 171 F CA -1.144 56.577 58.000 -0.465 0.000 1.162 171 F CB 0.523 39.196 39.000 -0.545 0.000 1.118 171 F HN 0.386 nan 8.300 nan 0.000 0.510 172 L N 5.181 125.875 121.223 -0.883 0.000 2.131 172 L HA 0.305 4.646 4.340 0.001 0.000 0.206 172 L C 1.034 177.276 176.870 -1.047 0.000 1.087 172 L CA 0.727 55.123 54.840 -0.740 0.000 0.767 172 L CB -0.789 40.998 42.059 -0.454 0.000 0.917 172 L HN 0.886 nan 8.230 nan 0.000 0.441 173 G N -2.790 104.816 108.800 -1.990 0.000 2.335 173 G HA2 -0.133 3.828 3.960 0.001 0.000 0.592 173 G HA3 -0.133 3.828 3.960 0.001 0.000 0.592 173 G C -0.721 173.607 174.900 -0.953 0.000 1.442 173 G CA -0.596 43.602 45.100 -1.504 0.000 0.976 173 G HN 0.126 nan 8.290 nan 0.000 0.652 174 W N -0.128 120.999 121.300 -0.288 0.000 2.425 174 W HA 0.047 4.708 4.660 0.002 0.000 0.277 174 W C 2.058 178.353 176.519 -0.373 0.000 1.231 174 W CA 0.738 57.939 57.345 -0.240 0.000 1.248 174 W CB 0.121 29.500 29.460 -0.135 0.000 1.117 174 W HN 0.640 nan 8.180 nan 0.000 0.568 175 D N 1.097 121.404 120.400 -0.155 0.000 2.103 175 D HA -0.220 4.421 4.640 0.001 0.000 0.190 175 D C 1.894 178.057 176.300 -0.228 0.000 0.997 175 D CA 1.920 55.735 54.000 -0.308 0.000 0.833 175 D CB -0.919 39.770 40.800 -0.186 0.000 0.961 175 D HN 0.328 nan 8.370 nan 0.000 0.447 176 I N -1.630 118.857 120.570 -0.139 0.000 3.749 176 I HA 0.117 4.288 4.170 0.001 0.000 0.314 176 I C 0.402 176.521 176.117 0.003 0.000 1.267 176 I CA 0.247 61.524 61.300 -0.037 0.000 1.169 176 I CB -0.011 37.971 38.000 -0.029 0.000 1.009 176 I HN -0.329 nan 8.210 nan 0.000 0.444 177 E N 2.344 122.538 120.200 -0.010 0.000 2.545 177 E HA 0.015 4.365 4.350 0.001 0.000 0.271 177 E C -0.667 176.003 176.600 0.117 0.000 1.508 177 E CA 0.094 56.561 56.400 0.112 0.000 1.774 177 E CB -0.651 29.182 29.700 0.222 0.000 1.460 177 E HN 0.556 nan 8.360 nan 0.000 0.449 178 H N -0.807 118.271 119.070 0.014 0.000 2.623 178 H HA 0.389 4.946 4.556 0.001 0.000 0.299 178 H C 1.017 176.383 175.328 0.064 0.000 1.052 178 H CA 0.432 56.476 56.048 -0.008 0.000 1.231 178 H CB 0.538 30.234 29.762 -0.110 0.000 1.389 178 H HN 0.302 nan 8.280 nan 0.000 0.469 179 G N 3.289 111.944 108.800 -0.241 0.000 2.160 179 G HA2 -0.240 3.720 3.960 0.001 0.000 0.251 179 G HA3 -0.240 3.720 3.960 0.001 0.000 0.251 179 G C 0.628 175.627 174.900 0.165 0.000 1.008 179 G CA 0.454 45.518 45.100 -0.060 0.000 0.724 179 G HN 1.042 nan 8.290 nan 0.000 0.514 180 G N -1.244 107.659 108.800 0.172 0.000 2.773 180 G HA2 0.558 4.519 3.960 0.001 0.000 0.186 180 G HA3 0.558 4.519 3.960 0.001 0.000 0.186 180 G C 1.318 176.339 174.900 0.200 0.000 1.411 180 G CA 0.573 45.775 45.100 0.170 0.000 1.054 180 G HN 0.658 nan 8.290 nan 0.000 0.579 181 V N -0.279 119.755 119.914 0.200 0.000 2.261 181 V HA -0.127 3.994 4.120 0.001 0.000 0.246 181 V C 2.340 178.557 176.094 0.206 0.000 1.047 181 V CA 2.173 64.554 62.300 0.135 0.000 1.015 181 V CB -0.905 30.935 31.823 0.028 0.000 0.642 181 V HN 0.495 nan 8.190 nan 0.000 0.446 182 F N 1.070 121.164 119.950 0.241 0.000 2.043 182 F HA -0.257 4.270 4.527 0.001 0.000 0.297 182 F C 2.533 178.487 175.800 0.258 0.000 1.121 182 F CA 2.486 60.672 58.000 0.309 0.000 1.199 182 F CB -0.256 39.066 39.000 0.536 0.000 0.968 182 F HN 0.191 nan 8.300 nan 0.000 0.478 183 E N -0.996 119.466 120.200 0.436 0.000 2.072 183 E HA -0.159 4.192 4.350 0.001 0.000 0.191 183 E C 2.096 178.792 176.600 0.159 0.000 0.985 183 E CA 1.714 58.296 56.400 0.303 0.000 0.801 183 E CB -0.356 29.552 29.700 0.346 0.000 0.750 183 E HN 0.391 nan 8.360 nan 0.000 0.452 184 T N 0.626 115.291 114.554 0.184 0.000 2.788 184 T HA -0.126 4.225 4.350 0.001 0.000 0.268 184 T C 2.125 176.874 174.700 0.082 0.000 1.044 184 T CA 1.255 63.454 62.100 0.166 0.000 1.139 184 T CB -0.147 68.868 68.868 0.245 0.000 0.867 184 T HN 0.019 nan 8.240 nan 0.000 0.454 185 S N 1.239 116.960 115.700 0.035 0.000 2.345 185 S HA -0.005 4.466 4.470 0.001 0.000 0.220 185 S C 1.907 176.477 174.600 -0.050 0.000 1.031 185 S CA 0.660 58.844 58.200 -0.027 0.000 0.996 185 S CB -0.499 62.657 63.200 -0.073 0.000 0.882 185 S HN 0.235 nan 8.310 nan 0.000 0.445 186 L N 0.833 121.998 121.223 -0.095 0.000 2.191 186 L HA 0.058 4.399 4.340 0.001 0.000 0.212 186 L C 2.095 178.966 176.870 0.001 0.000 1.103 186 L CA 1.504 56.293 54.840 -0.085 0.000 0.769 186 L CB -0.514 41.464 42.059 -0.134 0.000 0.908 186 L HN 0.232 nan 8.230 nan 0.000 0.438 187 M N -1.547 118.077 119.600 0.040 0.000 2.254 187 M HA -0.074 4.407 4.480 0.001 0.000 0.265 187 M C 1.945 178.286 176.300 0.068 0.000 1.066 187 M CA 1.581 56.933 55.300 0.087 0.000 1.123 187 M CB -0.349 32.295 32.600 0.074 0.000 1.388 187 M HN 0.202 nan 8.290 nan 0.000 0.425 188 L N -0.911 120.333 121.223 0.036 0.000 2.141 188 L HA -0.112 4.228 4.340 0.001 0.000 0.209 188 L C 2.158 179.020 176.870 -0.013 0.000 1.094 188 L CA 1.107 55.959 54.840 0.019 0.000 0.763 188 L CB -0.729 41.337 42.059 0.012 0.000 0.908 188 L HN 0.331 nan 8.230 nan 0.000 0.437 189 A N -1.207 121.595 122.820 -0.031 0.000 2.218 189 A HA 0.136 4.457 4.320 0.001 0.000 0.209 189 A C 1.964 179.484 177.584 -0.107 0.000 1.168 189 A CA 0.633 52.635 52.037 -0.059 0.000 0.804 189 A CB -0.005 18.960 19.000 -0.057 0.000 0.834 189 A HN 0.380 nan 8.150 nan 0.000 0.482 190 L N -3.450 117.697 121.223 -0.126 0.000 2.600 190 L HA 0.246 4.587 4.340 0.001 0.000 0.213 190 L C -0.113 176.368 176.870 -0.649 0.000 1.045 190 L CA 0.365 55.001 54.840 -0.341 0.000 0.863 190 L CB 0.509 42.436 42.059 -0.221 0.000 1.189 190 L HN 0.357 nan 8.230 nan 0.000 0.484 191 Y N -1.028 119.256 120.300 -0.027 0.000 2.490 191 Y HA 0.300 4.850 4.550 0.001 0.000 0.346 191 Y C -1.995 173.894 175.900 -0.019 0.000 1.023 191 Y CA -1.717 56.367 58.100 -0.026 0.000 1.142 191 Y CB 0.204 38.643 38.460 -0.034 0.000 1.126 191 Y HN -0.085 nan 8.280 nan 0.000 0.647 192 P HA -0.185 nan 4.420 nan 0.000 0.216 192 P C 0.989 178.321 177.300 0.053 0.000 1.150 192 P CA 1.761 64.887 63.100 0.043 0.000 0.843 192 P CB 0.429 32.134 31.700 0.009 0.000 0.787 193 D N -0.953 119.482 120.400 0.059 0.000 2.263 193 D HA -0.065 4.576 4.640 0.001 0.000 0.208 193 D C 1.550 177.878 176.300 0.047 0.000 0.971 193 D CA 0.917 54.947 54.000 0.049 0.000 0.867 193 D CB -0.195 40.634 40.800 0.049 0.000 0.929 193 D HN 0.286 nan 8.370 nan 0.000 0.492 194 L N 0.527 121.788 121.223 0.063 0.000 2.611 194 L HA 0.156 4.497 4.340 0.001 0.000 0.229 194 L C 0.452 177.331 176.870 0.014 0.000 1.137 194 L CA -0.140 54.715 54.840 0.024 0.000 0.901 194 L CB 0.806 42.866 42.059 0.001 0.000 1.098 194 L HN -0.182 nan 8.230 nan 0.000 0.456 195 V N -0.638 119.301 119.914 0.043 0.000 2.760 195 V HA 0.465 4.586 4.120 0.001 0.000 0.309 195 V C -1.892 174.250 176.094 0.081 0.000 1.077 195 V CA -0.452 61.885 62.300 0.061 0.000 0.910 195 V CB 2.653 34.527 31.823 0.086 0.000 1.008 195 V HN 0.101 nan 8.190 nan 0.000 0.424 196 D N 5.720 126.188 120.400 0.114 0.000 2.375 196 D HA 0.294 4.934 4.640 0.001 0.000 0.259 196 D C 0.900 177.278 176.300 0.130 0.000 1.235 196 D CA -0.504 53.557 54.000 0.101 0.000 0.924 196 D CB 1.208 42.058 40.800 0.083 0.000 1.143 196 D HN 0.368 nan 8.370 nan 0.000 0.529 197 L N 2.394 123.670 121.223 0.088 0.000 2.263 197 L HA -0.110 4.231 4.340 0.001 0.000 0.216 197 L C 1.573 178.455 176.870 0.020 0.000 1.111 197 L CA 1.449 56.311 54.840 0.037 0.000 0.773 197 L CB -0.505 41.559 42.059 0.008 0.000 0.906 197 L HN 0.601 nan 8.230 nan 0.000 0.439 198 E N -0.550 119.675 120.200 0.042 0.000 2.347 198 E HA -0.150 4.201 4.350 0.001 0.000 0.196 198 E C 1.817 178.449 176.600 0.054 0.000 1.008 198 E CA 0.372 56.794 56.400 0.036 0.000 0.852 198 E CB 0.100 29.821 29.700 0.035 0.000 0.783 198 E HN 0.499 nan 8.360 nan 0.000 0.505 199 R N 0.354 120.909 120.500 0.092 0.000 2.312 199 R HA 0.102 4.443 4.340 0.001 0.000 0.205 199 R C 0.222 176.594 176.300 0.120 0.000 0.904 199 R CA -0.145 56.036 56.100 0.136 0.000 1.052 199 R CB 0.545 30.959 30.300 0.191 0.000 1.014 199 R HN -0.081 nan 8.270 nan 0.000 0.503 200 V N 2.651 122.575 119.914 0.018 0.000 2.486 200 V HA -0.070 4.051 4.120 0.001 0.000 0.290 200 V C 0.443 176.497 176.094 -0.066 0.000 0.991 200 V CA 0.568 62.785 62.300 -0.137 0.000 1.142 200 V CB 0.680 32.333 31.823 -0.282 0.000 0.926 200 V HN -0.015 nan 8.190 nan 0.000 0.472 201 V N 5.814 125.693 119.914 -0.058 0.000 2.299 201 V HA 0.126 4.247 4.120 0.001 0.000 0.255 201 V C 0.656 176.769 176.094 0.032 0.000 1.100 201 V CA -0.366 61.913 62.300 -0.034 0.000 0.938 201 V CB 0.639 32.385 31.823 -0.129 0.000 1.139 201 V HN 0.891 nan 8.190 nan 0.000 0.490 202 D N 5.119 125.506 120.400 -0.021 0.000 2.449 202 D HA 0.085 4.726 4.640 0.001 0.000 0.236 202 D C -0.121 176.189 176.300 0.016 0.000 1.149 202 D CA 0.531 54.490 54.000 -0.069 0.000 0.878 202 D CB 0.512 41.269 40.800 -0.073 0.000 1.198 202 D HN 0.824 nan 8.370 nan 0.000 0.446 203 H N -0.488 118.552 119.070 -0.050 0.000 3.003 203 H HA 0.392 4.949 4.556 0.001 0.000 0.327 203 H C -3.018 172.283 175.328 -0.045 0.000 1.353 203 H CA -1.617 54.403 56.048 -0.045 0.000 1.142 203 H CB 0.159 29.893 29.762 -0.046 0.000 1.864 203 H HN 0.108 nan 8.280 nan 0.000 0.529 204 P HA 0.200 nan 4.420 nan 0.000 0.271 204 P C -2.533 174.781 177.300 0.022 0.000 1.218 204 P CA -0.983 62.111 63.100 -0.010 0.000 0.780 204 P CB -0.136 31.563 31.700 -0.002 0.000 0.901 205 P HA 0.006 nan 4.420 nan 0.000 0.263 205 P C -0.406 176.864 177.300 -0.050 0.000 1.175 205 P CA 0.424 63.496 63.100 -0.046 0.000 0.761 205 P CB 0.192 31.841 31.700 -0.085 0.000 0.794 206 A N 3.241 126.036 122.820 -0.042 0.000 2.498 206 A HA 0.399 4.720 4.320 0.001 0.000 0.239 206 A C 0.316 177.643 177.584 -0.428 0.000 1.068 206 A CA 0.708 52.592 52.037 -0.255 0.000 0.766 206 A CB -0.251 18.644 19.000 -0.175 0.000 1.003 206 A HN 0.499 nan 8.150 nan 0.000 0.497 207 T N 1.574 115.706 114.554 -0.703 0.000 2.893 207 T HA 0.685 5.036 4.350 0.001 0.000 0.293 207 T C -1.091 173.084 174.700 -0.875 0.000 1.027 207 T CA 0.027 61.797 62.100 -0.550 0.000 0.988 207 T CB 0.633 69.325 68.868 -0.295 0.000 1.043 207 T HN 0.423 nan 8.240 nan 0.000 0.461 208 F N 1.194 121.073 119.950 -0.118 0.000 2.626 208 F HA 0.578 5.106 4.527 0.001 0.000 0.311 208 F C -2.216 173.453 175.800 -0.217 0.000 1.088 208 F CA -2.169 55.730 58.000 -0.169 0.000 0.949 208 F CB 0.772 39.668 39.000 -0.173 0.000 1.322 208 F HN 0.342 nan 8.300 nan 0.000 0.461 209 P HA 0.235 nan 4.420 nan 0.000 0.273 209 P C -2.401 174.704 177.300 -0.326 0.000 1.250 209 P CA -1.178 61.721 63.100 -0.334 0.000 0.793 209 P CB 0.053 31.282 31.700 -0.785 0.000 1.011 210 P HA 0.057 nan 4.420 nan 0.000 0.269 210 P C -1.011 176.323 177.300 0.057 0.000 1.461 210 P CA 0.518 63.603 63.100 -0.024 0.000 0.809 210 P CB -0.689 31.050 31.700 0.065 0.000 1.503 211 Y N -4.106 116.213 120.300 0.031 0.000 2.744 211 Y HA 0.699 5.250 4.550 0.001 0.000 0.330 211 Y C -1.138 174.757 175.900 -0.008 0.000 1.263 211 Y CA -1.675 56.438 58.100 0.022 0.000 1.065 211 Y CB 0.608 39.084 38.460 0.027 0.000 1.306 211 Y HN -0.353 nan 8.280 nan 0.000 0.459 212 D N 0.383 120.950 120.400 0.278 0.000 2.433 212 D HA 0.631 5.272 4.640 0.001 0.000 0.236 212 D C -1.411 174.950 176.300 0.101 0.000 1.026 212 D CA -0.390 53.656 54.000 0.075 0.000 0.884 212 D CB 3.079 43.904 40.800 0.042 0.000 1.384 212 D HN 0.451 nan 8.370 nan 0.000 0.477 213 V N 2.390 122.207 119.914 -0.162 0.000 2.540 213 V HA 0.503 4.624 4.120 0.001 0.000 0.302 213 V C -0.881 174.946 176.094 -0.446 0.000 1.035 213 V CA -0.609 61.617 62.300 -0.123 0.000 0.873 213 V CB 1.456 33.272 31.823 -0.011 0.000 0.992 213 V HN 0.377 nan 8.190 nan 0.000 0.428 214 F N 3.225 123.198 119.950 0.038 0.000 2.551 214 F HA 0.678 5.206 4.527 0.001 0.000 0.316 214 F C -1.832 173.975 175.800 0.012 0.000 1.089 214 F CA -2.052 55.962 58.000 0.023 0.000 0.915 214 F CB 1.312 40.332 39.000 0.033 0.000 1.186 214 F HN 0.356 nan 8.300 nan 0.000 0.456 215 P HA 0.107 nan 4.420 nan 0.000 0.266 215 P C -0.627 176.665 177.300 -0.013 0.000 1.195 215 P CA -0.377 62.805 63.100 0.137 0.000 0.768 215 P CB 0.669 32.408 31.700 0.066 0.000 0.838 216 V N 2.489 122.368 119.914 -0.058 0.000 2.584 216 V HA -0.076 4.045 4.120 0.001 0.000 0.303 216 V C 0.145 176.084 176.094 -0.258 0.000 1.035 216 V CA 0.283 62.447 62.300 -0.227 0.000 1.172 216 V CB -0.057 31.673 31.823 -0.154 0.000 0.896 216 V HN 0.565 nan 8.190 nan 0.000 0.486 217 D N 8.372 128.626 120.400 -0.242 0.000 2.380 217 D HA 0.361 5.002 4.640 0.001 0.000 0.230 217 D C -1.588 174.544 176.300 -0.280 0.000 1.154 217 D CA -2.232 51.645 54.000 -0.206 0.000 0.859 217 D CB 1.846 42.581 40.800 -0.107 0.000 1.045 217 D HN 0.354 nan 8.370 nan 0.000 0.495 218 P HA -0.115 nan 4.420 nan 0.000 0.217 218 P C 0.898 178.130 177.300 -0.113 0.000 1.148 218 P CA 1.119 63.979 63.100 -0.399 0.000 0.828 218 P CB 0.216 31.733 31.700 -0.305 0.000 0.783 219 A N -0.140 122.631 122.820 -0.083 0.000 2.121 219 A HA -0.133 4.188 4.320 0.001 0.000 0.218 219 A C 1.929 179.513 177.584 0.000 0.000 1.154 219 A CA 0.948 52.968 52.037 -0.027 0.000 0.679 219 A CB -0.802 18.180 19.000 -0.029 0.000 0.795 219 A HN 0.173 nan 8.150 nan 0.000 0.458 220 R N -0.524 119.985 120.500 0.015 0.000 2.310 220 R HA 0.093 4.434 4.340 0.001 0.000 0.202 220 R C -0.400 176.010 176.300 0.184 0.000 0.933 220 R CA 0.321 56.469 56.100 0.079 0.000 1.054 220 R CB -0.039 30.325 30.300 0.107 0.000 0.985 220 R HN 0.249 nan 8.270 nan 0.000 0.489 221 T N 2.285 116.944 114.554 0.176 0.000 2.823 221 T HA 0.311 4.661 4.350 0.001 0.000 0.279 221 T C -2.524 172.257 174.700 0.135 0.000 0.998 221 T CA -1.710 60.541 62.100 0.252 0.000 0.994 221 T CB 2.187 71.314 68.868 0.432 0.000 0.960 221 T HN -0.178 nan 8.240 nan 0.000 0.448 222 P HA 0.134 nan 4.420 nan 0.000 0.262 222 P C 0.552 177.843 177.300 -0.016 0.000 1.182 222 P CA -0.051 62.958 63.100 -0.152 0.000 0.761 222 P CB 0.395 31.771 31.700 -0.539 0.000 0.795 223 A N 6.610 129.427 122.820 -0.005 0.000 1.940 223 A HA -0.193 4.128 4.320 0.001 0.000 0.221 223 A C -0.329 177.352 177.584 0.162 0.000 1.190 223 A CA 1.988 54.087 52.037 0.104 0.000 0.647 223 A CB -2.482 16.555 19.000 0.062 0.000 0.821 223 A HN 0.518 nan 8.150 nan 0.000 0.457 224 P HA 0.065 nan 4.420 nan 0.000 0.222 224 P C 1.112 178.433 177.300 0.034 0.000 1.147 224 P CA 1.771 64.798 63.100 -0.122 0.000 0.790 224 P CB -0.086 31.434 31.700 -0.299 0.000 0.780 225 G N -2.282 106.506 108.800 -0.019 0.000 2.232 225 G HA2 -0.200 3.761 3.960 0.001 0.000 0.226 225 G HA3 -0.200 3.761 3.960 0.001 0.000 0.226 225 G C 0.440 175.260 174.900 -0.133 0.000 0.996 225 G CA 0.212 45.101 45.100 -0.351 0.000 0.626 225 G HN 0.503 nan 8.290 nan 0.000 0.509 226 T N -0.318 114.236 114.554 0.001 0.000 2.882 226 T HA 0.683 5.033 4.350 0.001 0.000 0.287 226 T C 1.369 176.197 174.700 0.213 0.000 1.014 226 T CA -0.169 62.009 62.100 0.130 0.000 1.049 226 T CB 1.812 70.820 68.868 0.233 0.000 1.001 226 T HN 0.263 nan 8.240 nan 0.000 0.525 227 L N 0.756 122.130 121.223 0.252 0.000 2.640 227 L HA 0.286 4.626 4.340 0.001 0.000 0.230 227 L C 0.761 177.781 176.870 0.250 0.000 1.123 227 L CA -0.236 54.755 54.840 0.252 0.000 0.900 227 L CB -0.003 42.176 42.059 0.201 0.000 1.146 227 L HN 0.974 nan 8.230 nan 0.000 0.484 228 S N -2.580 113.243 115.700 0.204 0.000 2.565 228 S HA 0.269 4.740 4.470 0.001 0.000 0.274 228 S C -0.671 173.813 174.600 -0.193 0.000 1.144 228 S CA -0.704 57.470 58.200 -0.043 0.000 0.849 228 S CB 1.708 64.910 63.200 0.003 0.000 1.103 228 S HN -0.065 nan 8.310 nan 0.000 0.455 229 S N 0.499 115.962 115.700 -0.394 0.000 2.564 229 S HA 0.568 5.039 4.470 0.001 0.000 0.278 229 S C 0.799 175.312 174.600 -0.145 0.000 1.333 229 S CA 0.040 58.047 58.200 -0.322 0.000 1.048 229 S CB 0.510 63.514 63.200 -0.327 0.000 0.900 229 S HN 1.667 nan 8.310 nan 0.000 0.505 230 A N 3.985 126.703 122.820 -0.171 0.000 2.574 230 A HA 0.276 4.597 4.320 0.001 0.000 0.283 230 A C 1.428 178.922 177.584 -0.151 0.000 1.270 230 A CA -0.145 51.813 52.037 -0.132 0.000 0.945 230 A CB -0.232 18.682 19.000 -0.142 0.000 1.127 230 A HN 0.947 nan 8.150 nan 0.000 0.522 231 K N -0.288 120.029 120.400 -0.138 0.000 2.155 231 K HA -0.101 4.220 4.320 0.001 0.000 0.203 231 K C 1.248 177.805 176.600 -0.071 0.000 1.052 231 K CA 1.922 58.146 56.287 -0.106 0.000 0.948 231 K CB -0.676 31.769 32.500 -0.091 0.000 0.728 231 K HN 0.270 nan 8.250 nan 0.000 0.448 232 T N -1.539 112.977 114.554 -0.064 0.000 3.194 232 T HA 0.327 4.678 4.350 0.001 0.000 0.251 232 T C 0.665 175.328 174.700 -0.061 0.000 1.132 232 T CA -0.225 61.842 62.100 -0.055 0.000 1.028 232 T CB -0.036 68.802 68.868 -0.050 0.000 0.976 232 T HN 0.319 nan 8.240 nan 0.000 0.535 233 A N 1.882 124.670 122.820 -0.054 0.000 2.409 233 A HA 0.608 4.929 4.320 0.001 0.000 0.262 233 A C 0.599 178.161 177.584 -0.035 0.000 1.113 233 A CA -0.457 51.555 52.037 -0.042 0.000 0.790 233 A CB 0.181 19.174 19.000 -0.010 0.000 1.046 233 A HN 0.733 nan 8.150 nan 0.000 0.496 234 S N 1.792 117.467 115.700 -0.041 0.000 2.569 234 S HA 0.492 4.963 4.470 0.001 0.000 0.280 234 S C 0.753 175.334 174.600 -0.033 0.000 1.111 234 S CA -0.581 57.600 58.200 -0.032 0.000 0.887 234 S CB 1.511 64.689 63.200 -0.036 0.000 1.095 234 S HN 0.836 nan 8.310 nan 0.000 0.476 235 R N 0.644 121.129 120.500 -0.025 0.000 2.105 235 R HA -0.124 4.217 4.340 0.001 0.000 0.239 235 R C 1.137 177.417 176.300 -0.034 0.000 1.135 235 R CA 2.059 58.142 56.100 -0.028 0.000 0.967 235 R CB -0.443 29.843 30.300 -0.024 0.000 0.861 235 R HN 0.792 nan 8.270 nan 0.000 0.442 236 E N 0.696 120.878 120.200 -0.031 0.000 2.077 236 E HA -0.159 4.192 4.350 0.001 0.000 0.193 236 E C 1.886 178.465 176.600 -0.035 0.000 0.989 236 E CA 1.558 57.941 56.400 -0.029 0.000 0.800 236 E CB -0.010 29.675 29.700 -0.024 0.000 0.746 236 E HN 0.348 nan 8.360 nan 0.000 0.452 237 K N -0.252 120.120 120.400 -0.046 0.000 2.026 237 K HA -0.091 4.229 4.320 0.001 0.000 0.208 237 K C 2.267 178.826 176.600 -0.068 0.000 1.048 237 K CA 1.260 57.511 56.287 -0.059 0.000 0.929 237 K CB -0.515 31.934 32.500 -0.086 0.000 0.713 237 K HN 0.254 nan 8.250 nan 0.000 0.439 238 G N 1.825 110.580 108.800 -0.076 0.000 2.440 238 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 238 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 238 G C 1.298 176.157 174.900 -0.067 0.000 1.154 238 G CA 0.749 45.794 45.100 -0.092 0.000 0.767 238 G HN 0.234 nan 8.290 nan 0.000 0.552 239 E N 0.043 120.215 120.200 -0.047 0.000 2.110 239 E HA -0.096 4.254 4.350 0.001 0.000 0.193 239 E C 2.484 179.074 176.600 -0.017 0.000 0.988 239 E CA 0.690 57.070 56.400 -0.033 0.000 0.804 239 E CB -0.379 29.304 29.700 -0.029 0.000 0.745 239 E HN 0.430 nan 8.360 nan 0.000 0.458 240 L N 1.082 122.299 121.223 -0.011 0.000 2.027 240 L HA -0.089 4.252 4.340 0.001 0.000 0.206 240 L C 2.214 179.106 176.870 0.037 0.000 1.074 240 L CA 1.329 56.178 54.840 0.014 0.000 0.745 240 L CB -0.487 41.582 42.059 0.017 0.000 0.898 240 L HN 0.006 nan 8.230 nan 0.000 0.433 241 I N -1.011 119.571 120.570 0.021 0.000 2.163 241 I HA -0.306 3.865 4.170 0.001 0.000 0.243 241 I C 2.405 178.563 176.117 0.069 0.000 1.085 241 I CA 1.222 62.558 61.300 0.059 0.000 1.347 241 I CB -0.524 37.406 38.000 -0.117 0.000 1.044 241 I HN 0.334 nan 8.210 nan 0.000 0.408 242 L N 0.787 122.014 121.223 0.008 0.000 1.971 242 L HA -0.262 4.079 4.340 0.001 0.000 0.215 242 L C 2.511 179.393 176.870 0.020 0.000 1.072 242 L CA 2.027 56.869 54.840 0.003 0.000 0.758 242 L CB -0.862 41.179 42.059 -0.030 0.000 0.889 242 L HN 0.182 nan 8.230 nan 0.000 0.433 243 E N -0.610 119.603 120.200 0.020 0.000 2.077 243 E HA -0.155 4.196 4.350 0.001 0.000 0.193 243 E C 2.295 178.925 176.600 0.051 0.000 0.989 243 E CA 1.504 57.919 56.400 0.024 0.000 0.800 243 E CB -0.445 29.267 29.700 0.021 0.000 0.746 243 E HN 0.410 nan 8.360 nan 0.000 0.452 244 V N 0.472 120.437 119.914 0.084 0.000 2.287 244 V HA -0.344 3.777 4.120 0.001 0.000 0.248 244 V C 2.614 178.794 176.094 0.144 0.000 1.053 244 V CA 1.859 64.234 62.300 0.125 0.000 1.027 244 V CB -0.637 31.285 31.823 0.166 0.000 0.646 244 V HN 0.318 nan 8.190 nan 0.000 0.447 245 C N -0.873 118.514 119.300 0.145 0.000 2.462 245 C HA -0.077 4.384 4.460 0.001 0.000 0.278 245 C C 2.749 177.716 174.990 -0.038 0.000 1.253 245 C CA 0.822 59.907 59.018 0.112 0.000 1.713 245 C CB -0.747 27.104 27.740 0.185 0.000 2.049 245 C HN 0.434 nan 8.230 nan 0.000 0.477 246 V N 0.746 120.646 119.914 -0.025 0.000 2.287 246 V HA -0.265 3.856 4.120 0.001 0.000 0.248 246 V C 2.549 178.612 176.094 -0.052 0.000 1.053 246 V CA 2.350 64.613 62.300 -0.061 0.000 1.027 246 V CB -0.864 30.934 31.823 -0.041 0.000 0.646 246 V HN 0.512 nan 8.190 nan 0.000 0.447 247 Q N 0.767 120.564 119.800 -0.006 0.000 2.050 247 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 247 Q C 2.201 178.221 176.000 0.033 0.000 0.980 247 Q CA 2.224 58.036 55.803 0.015 0.000 0.840 247 Q CB -1.077 27.683 28.738 0.038 0.000 0.898 247 Q HN 0.564 nan 8.270 nan 0.000 0.424 248 G N 0.196 109.040 108.800 0.074 0.000 2.418 248 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 248 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 248 G C 1.476 176.414 174.900 0.063 0.000 1.158 248 G CA 0.934 46.154 45.100 0.200 0.000 0.771 248 G HN 0.408 nan 8.290 nan 0.000 0.545 249 I N 1.274 121.626 120.570 -0.362 0.000 2.202 249 I HA -0.102 4.069 4.170 0.001 0.000 0.242 249 I C 3.315 179.329 176.117 -0.172 0.000 1.091 249 I CA 0.855 61.818 61.300 -0.561 0.000 1.368 249 I CB -0.270 37.350 38.000 -0.632 0.000 1.058 249 I HN 0.229 nan 8.210 nan 0.000 0.410 250 A N 0.753 123.509 122.820 -0.106 0.000 1.892 250 A HA -0.290 4.031 4.320 0.001 0.000 0.218 250 A C 1.979 179.565 177.584 0.004 0.000 1.188 250 A CA 2.370 54.383 52.037 -0.039 0.000 0.631 250 A CB -0.729 18.254 19.000 -0.029 0.000 0.822 250 A HN 0.380 nan 8.150 nan 0.000 0.447 251 D N -0.153 120.262 120.400 0.025 0.000 2.117 251 D HA -0.055 4.586 4.640 0.001 0.000 0.197 251 D C 2.292 178.628 176.300 0.060 0.000 0.987 251 D CA 1.535 55.564 54.000 0.048 0.000 0.829 251 D CB -0.530 40.310 40.800 0.067 0.000 0.961 251 D HN 0.437 nan 8.370 nan 0.000 0.460 252 A N 1.005 123.886 122.820 0.101 0.000 1.908 252 A HA -0.170 4.151 4.320 0.001 0.000 0.218 252 A C 2.398 180.003 177.584 0.036 0.000 1.181 252 A CA 1.060 53.165 52.037 0.113 0.000 0.627 252 A CB -0.789 18.381 19.000 0.285 0.000 0.818 252 A HN 0.218 nan 8.150 nan 0.000 0.445 253 I N -0.350 120.246 120.570 0.043 0.000 2.286 253 I HA -0.200 3.970 4.170 0.001 0.000 0.248 253 I C 2.666 178.831 176.117 0.081 0.000 1.115 253 I CA 1.057 62.406 61.300 0.082 0.000 1.392 253 I CB -0.687 37.390 38.000 0.128 0.000 1.065 253 I HN 0.404 nan 8.210 nan 0.000 0.418 254 G N 0.071 108.904 108.800 0.055 0.000 2.422 254 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 254 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 254 G C 1.615 176.529 174.900 0.022 0.000 1.146 254 G CA 0.329 45.458 45.100 0.047 0.000 0.769 254 G HN 0.286 nan 8.290 nan 0.000 0.547 255 Q N 0.121 119.920 119.800 -0.002 0.000 2.016 255 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 255 Q C 2.550 178.499 176.000 -0.084 0.000 0.978 255 Q CA 1.104 56.889 55.803 -0.029 0.000 0.833 255 Q CB -0.229 28.494 28.738 -0.024 0.000 0.895 255 Q HN 0.417 nan 8.270 nan 0.000 0.427 256 E N -0.438 119.653 120.200 -0.183 0.000 2.158 256 E HA -0.009 4.342 4.350 0.001 0.000 0.191 256 E C 0.339 176.670 176.600 -0.447 0.000 0.982 256 E CA 0.511 56.671 56.400 -0.400 0.000 0.823 256 E CB 0.077 29.377 29.700 -0.667 0.000 0.766 256 E HN 0.279 nan 8.360 nan 0.000 0.468 257 F N 1.387 121.331 119.950 -0.010 0.000 2.532 257 F HA 0.297 4.826 4.527 0.002 0.000 0.313 257 F C -2.168 173.620 175.800 -0.020 0.000 1.301 257 F CA -2.434 55.553 58.000 -0.023 0.000 1.154 257 F CB 0.997 39.977 39.000 -0.033 0.000 1.335 257 F HN -0.269 nan 8.300 nan 0.000 0.542 258 P HA 0.072 nan 4.420 nan 0.000 0.267 258 P C -2.368 174.968 177.300 0.060 0.000 1.209 258 P CA -0.800 62.338 63.100 0.064 0.000 0.763 258 P CB 0.115 31.835 31.700 0.034 0.000 0.816 259 P HA 0.008 nan 4.420 nan 0.000 0.264 259 P C -1.208 176.101 177.300 0.015 0.000 1.183 259 P CA 0.477 63.590 63.100 0.022 0.000 0.763 259 P CB 0.610 32.317 31.700 0.012 0.000 0.807 260 T N 0.000 114.558 114.554 0.007 0.000 3.816 260 T HA 0.000 4.351 4.350 0.001 0.000 0.228 260 T CA 0.000 62.102 62.100 0.003 0.000 1.349 260 T CB 0.000 68.868 68.868 0.000 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658