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 1yjx_1_F DATA FIRST_RESID 3 DATA SEQUENCE AYKLVLIRHG ESAWNLENRF SGWYDADLSP AGHEEAKRGG QALRDAGYEF DATA SEQUENCE DICFTSVQKR AIRTLWTVLD AIDQMWLPVV RTWRLNERHY GGLTGLNKAE DATA SEQUENCE TAAKHGEAQV KIWRRSYDVP PPPMEPDHPF YSNISKDRRY ADLTEDQLPS DATA SEQUENCE CESLKDTIAR ALPFWNEEIV PQIKEGKRVL IAAHGNSLRG IVKHLEGLSE DATA SEQUENCE EAIMELNLPT GIPIVYELDK NLKPIKPMQF LGDEETVRKA ME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.526 177.584 -0.097 0.000 1.274 3 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 3 A CB 0.000 18.744 19.000 -0.427 0.000 0.831 4 Y N 0.240 120.578 120.300 0.064 0.000 2.524 4 Y HA 0.690 5.239 4.550 -0.001 0.000 0.344 4 Y C -0.042 175.927 175.900 0.116 0.000 1.012 4 Y CA -0.949 57.200 58.100 0.081 0.000 1.068 4 Y CB 1.895 40.404 38.460 0.081 0.000 1.249 4 Y HN 0.164 nan 8.280 nan 0.000 0.468 5 K N 2.971 123.559 120.400 0.314 0.000 2.378 5 K HA 0.599 4.918 4.320 -0.001 0.000 0.252 5 K C -1.889 174.899 176.600 0.312 0.000 0.931 5 K CA -0.691 55.767 56.287 0.283 0.000 0.794 5 K CB 2.030 34.667 32.500 0.228 0.000 1.181 5 K HN 0.583 nan 8.250 nan 0.000 0.425 6 L N 4.176 125.613 121.223 0.357 0.000 2.410 6 L HA 0.556 4.896 4.340 -0.001 0.000 0.270 6 L C -1.506 175.599 176.870 0.393 0.000 0.983 6 L CA -0.982 54.077 54.840 0.365 0.000 0.822 6 L CB 2.060 44.324 42.059 0.342 0.000 1.285 6 L HN 0.388 nan 8.230 nan 0.000 0.409 7 V N 5.495 125.631 119.914 0.370 0.000 2.487 7 V HA 0.513 4.633 4.120 -0.001 0.000 0.298 7 V C -0.177 176.005 176.094 0.146 0.000 1.028 7 V CA -0.471 61.993 62.300 0.275 0.000 0.860 7 V CB 1.947 33.981 31.823 0.352 0.000 0.991 7 V HN 0.579 nan 8.190 nan 0.000 0.427 8 L N 5.315 126.617 121.223 0.132 0.000 2.333 8 L HA 0.728 5.068 4.340 -0.001 0.000 0.269 8 L C -0.691 176.172 176.870 -0.011 0.000 1.010 8 L CA -0.696 54.187 54.840 0.071 0.000 0.818 8 L CB 2.330 44.468 42.059 0.130 0.000 1.306 8 L HN 0.552 nan 8.230 nan 0.000 0.430 9 I N 1.949 122.483 120.570 -0.059 0.000 2.627 9 I HA 0.318 4.488 4.170 -0.001 0.000 0.288 9 I C -0.886 175.153 176.117 -0.131 0.000 1.202 9 I CA -0.456 60.783 61.300 -0.103 0.000 1.050 9 I CB 1.909 39.842 38.000 -0.111 0.000 1.264 9 I HN 0.667 nan 8.210 nan 0.000 0.429 10 R N 6.048 126.451 120.500 -0.162 0.000 2.254 10 R HA 0.352 4.692 4.340 -0.001 0.000 0.318 10 R C -0.571 175.575 176.300 -0.255 0.000 1.031 10 R CA -0.438 55.519 56.100 -0.238 0.000 0.905 10 R CB 0.589 30.746 30.300 -0.237 0.000 1.050 10 R HN 0.743 nan 8.270 nan 0.000 0.456 11 H N 1.739 120.711 119.070 -0.163 0.000 2.929 11 H HA 0.242 4.798 4.556 -0.001 0.000 0.358 11 H C 0.495 175.772 175.328 -0.084 0.000 1.111 11 H CA 0.100 56.061 56.048 -0.145 0.000 1.409 11 H CB 0.434 30.087 29.762 -0.182 0.000 1.373 11 H HN 0.725 nan 8.280 nan 0.000 0.610 12 G N 0.538 109.408 108.800 0.117 0.000 2.509 12 G HA2 0.128 4.088 3.960 -0.001 0.000 0.269 12 G HA3 0.128 4.088 3.960 -0.001 0.000 0.269 12 G C -0.578 174.438 174.900 0.194 0.000 1.416 12 G CA -0.630 44.522 45.100 0.087 0.000 1.052 12 G HN 0.957 nan 8.290 nan 0.000 0.542 13 E N -0.528 119.739 120.200 0.111 0.000 2.608 13 E HA 0.171 4.520 4.350 -0.001 0.000 0.259 13 E C 0.524 177.188 176.600 0.107 0.000 0.951 13 E CA 0.172 56.639 56.400 0.111 0.000 0.945 13 E CB 0.246 29.990 29.700 0.073 0.000 0.916 13 E HN 0.460 nan 8.360 nan 0.000 0.477 14 S N 3.046 118.813 115.700 0.112 0.000 2.718 14 S HA 0.586 5.055 4.470 -0.001 0.000 0.300 14 S C 0.970 175.638 174.600 0.113 0.000 1.117 14 S CA -0.281 57.960 58.200 0.068 0.000 1.002 14 S CB 1.647 64.867 63.200 0.033 0.000 1.092 14 S HN 0.638 nan 8.310 nan 0.000 0.542 15 A N 0.284 123.173 122.820 0.116 0.000 1.908 15 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 15 A C 1.659 179.441 177.584 0.330 0.000 1.181 15 A CA 1.360 53.510 52.037 0.189 0.000 0.627 15 A CB -1.194 17.920 19.000 0.189 0.000 0.818 15 A HN 0.906 nan 8.150 nan 0.000 0.445 16 W N 0.562 121.884 121.300 0.038 0.000 2.584 16 W HA 0.034 4.693 4.660 -0.001 0.000 0.264 16 W C 2.021 178.526 176.519 -0.024 0.000 1.264 16 W CA 0.290 57.639 57.345 0.005 0.000 1.306 16 W CB -0.651 28.820 29.460 0.019 0.000 1.110 16 W HN 0.370 nan 8.180 nan 0.000 0.606 17 N N 0.671 119.498 118.700 0.212 0.000 2.084 17 N HA -0.121 4.618 4.740 -0.001 0.000 0.190 17 N C 1.830 177.367 175.510 0.045 0.000 1.030 17 N CA 1.899 55.012 53.050 0.105 0.000 0.849 17 N CB -0.829 37.724 38.487 0.110 0.000 1.012 17 N HN 0.260 nan 8.380 nan 0.000 0.423 18 L N -1.119 120.139 121.223 0.058 0.000 2.599 18 L HA 0.237 4.576 4.340 -0.001 0.000 0.230 18 L C 1.068 177.935 176.870 -0.006 0.000 1.141 18 L CA 0.882 55.736 54.840 0.023 0.000 0.877 18 L CB -0.151 41.928 42.059 0.035 0.000 1.009 18 L HN -0.060 nan 8.230 nan 0.000 0.447 19 E N 1.033 121.223 120.200 -0.018 0.000 2.479 19 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 19 E C -0.101 176.399 176.600 -0.167 0.000 1.049 19 E CA -0.149 56.194 56.400 -0.095 0.000 0.870 19 E CB 0.100 29.708 29.700 -0.152 0.000 0.944 19 E HN 0.588 nan 8.360 nan 0.000 0.492 20 N N 1.606 120.223 118.700 -0.139 0.000 2.738 20 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 20 N C -1.028 174.282 175.510 -0.333 0.000 1.047 20 N CA 0.078 53.009 53.050 -0.199 0.000 0.707 20 N CB -0.265 38.120 38.487 -0.170 0.000 0.937 20 N HN 0.103 nan 8.380 nan 0.000 0.545 21 R N 0.239 120.528 120.500 -0.351 0.000 2.832 21 R HA 0.368 4.707 4.340 -0.001 0.000 0.271 21 R C -0.576 175.516 176.300 -0.346 0.000 0.996 21 R CA -0.633 55.176 56.100 -0.485 0.000 0.977 21 R CB 0.707 30.524 30.300 -0.806 0.000 1.168 21 R HN -0.001 nan 8.270 nan 0.000 0.482 22 F N 0.548 120.367 119.950 -0.218 0.000 2.467 22 F HA 0.094 4.620 4.527 -0.001 0.000 0.362 22 F C 1.395 177.245 175.800 0.082 0.000 1.090 22 F CA 0.363 58.216 58.000 -0.244 0.000 1.202 22 F CB 1.198 39.925 39.000 -0.455 0.000 1.113 22 F HN 0.487 nan 8.300 nan 0.000 0.541 23 S N 1.594 117.514 115.700 0.366 0.000 2.438 23 S HA 0.296 4.766 4.470 -0.001 0.000 0.220 23 S C 1.712 176.468 174.600 0.259 0.000 1.045 23 S CA 0.375 58.832 58.200 0.429 0.000 0.940 23 S CB -0.589 62.784 63.200 0.288 0.000 0.863 23 S HN 1.073 nan 8.310 nan 0.000 0.539 24 G N 1.384 110.357 108.800 0.287 0.000 2.629 24 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.313 24 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.313 24 G C 0.329 175.350 174.900 0.201 0.000 1.217 24 G CA 0.665 45.937 45.100 0.287 0.000 0.994 24 G HN 0.460 nan 8.290 nan 0.000 0.549 25 W N 0.949 122.077 121.300 -0.287 0.000 3.180 25 W HA 0.451 5.111 4.660 -0.001 0.000 0.254 25 W C 1.022 177.399 176.519 -0.236 0.000 1.318 25 W CA -0.227 56.940 57.345 -0.297 0.000 1.608 25 W CB -0.846 28.348 29.460 -0.444 0.000 1.124 25 W HN 0.436 nan 8.180 nan 0.000 0.694 26 Y N 1.986 122.189 120.300 -0.162 0.000 2.620 26 Y HA -0.039 4.511 4.550 -0.001 0.000 0.330 26 Y C 0.874 176.533 175.900 -0.402 0.000 1.186 26 Y CA 0.050 57.928 58.100 -0.369 0.000 1.467 26 Y CB 0.390 38.365 38.460 -0.808 0.000 1.262 26 Y HN -0.209 nan 8.280 nan 0.000 0.550 27 D N 5.381 125.061 120.400 -1.200 0.000 2.885 27 D HA 0.201 4.840 4.640 -0.001 0.000 0.234 27 D C -0.323 175.355 176.300 -1.036 0.000 1.129 27 D CA 0.186 53.648 54.000 -0.898 0.000 0.991 27 D CB -0.886 39.550 40.800 -0.606 0.000 1.137 27 D HN 0.677 nan 8.370 nan 0.000 0.459 28 A N 1.288 123.517 122.820 -0.985 0.000 2.462 28 A HA 0.182 4.501 4.320 -0.001 0.000 0.243 28 A C 0.624 177.984 177.584 -0.372 0.000 1.076 28 A CA -0.280 51.389 52.037 -0.614 0.000 0.773 28 A CB 0.430 19.172 19.000 -0.430 0.000 1.010 28 A HN 0.346 nan 8.150 nan 0.000 0.493 29 D N 0.862 121.117 120.400 -0.242 0.000 2.387 29 D HA 0.415 5.055 4.640 -0.001 0.000 0.251 29 D C 0.157 176.389 176.300 -0.112 0.000 1.141 29 D CA -0.267 53.626 54.000 -0.177 0.000 0.987 29 D CB 0.694 41.427 40.800 -0.111 0.000 1.116 29 D HN 0.441 nan 8.370 nan 0.000 0.491 30 L N 0.963 122.129 121.223 -0.095 0.000 2.467 30 L HA 0.094 4.434 4.340 -0.001 0.000 0.270 30 L C 1.083 177.971 176.870 0.030 0.000 1.205 30 L CA -0.216 54.603 54.840 -0.034 0.000 0.828 30 L CB 0.802 42.846 42.059 -0.025 0.000 1.101 30 L HN 0.399 nan 8.230 nan 0.000 0.479 31 S N 1.426 117.159 115.700 0.055 0.000 2.669 31 S HA 0.347 4.817 4.470 -0.001 0.000 0.270 31 S C -1.946 172.702 174.600 0.081 0.000 1.225 31 S CA -1.254 56.986 58.200 0.066 0.000 0.991 31 S CB 1.376 64.617 63.200 0.067 0.000 0.987 31 S HN 0.380 nan 8.310 nan 0.000 0.552 32 P HA -0.106 nan 4.420 nan 0.000 0.216 32 P C 1.598 178.944 177.300 0.077 0.000 1.153 32 P CA 2.125 65.256 63.100 0.052 0.000 0.858 32 P CB -0.253 31.458 31.700 0.018 0.000 0.789 33 A N -0.282 122.575 122.820 0.062 0.000 1.877 33 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 33 A C 2.517 180.146 177.584 0.076 0.000 1.186 33 A CA 2.141 54.213 52.037 0.060 0.000 0.620 33 A CB -1.912 17.115 19.000 0.045 0.000 0.822 33 A HN 0.283 nan 8.150 nan 0.000 0.443 34 G N -1.575 107.273 108.800 0.080 0.000 2.422 34 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 34 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 34 G C 1.628 176.575 174.900 0.079 0.000 1.146 34 G CA 1.270 46.414 45.100 0.073 0.000 0.769 34 G HN 0.681 nan 8.290 nan 0.000 0.547 35 H N 0.785 119.861 119.070 0.011 0.000 2.321 35 H HA -0.047 4.509 4.556 -0.001 0.000 0.300 35 H C 2.486 177.822 175.328 0.014 0.000 1.087 35 H CA 1.863 57.917 56.048 0.010 0.000 1.319 35 H CB -0.078 29.691 29.762 0.012 0.000 1.379 35 H HN 0.341 nan 8.280 nan 0.000 0.501 36 E N 0.932 121.275 120.200 0.239 0.000 2.118 36 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 36 E C 2.323 178.977 176.600 0.090 0.000 0.992 36 E CA 1.327 57.820 56.400 0.155 0.000 0.804 36 E CB -0.112 29.641 29.700 0.087 0.000 0.741 36 E HN 0.580 nan 8.360 nan 0.000 0.458 37 E N -0.560 119.676 120.200 0.060 0.000 2.058 37 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 37 E C 1.995 178.596 176.600 0.002 0.000 0.997 37 E CA 1.064 57.477 56.400 0.022 0.000 0.801 37 E CB -0.229 29.477 29.700 0.010 0.000 0.746 37 E HN 0.352 nan 8.360 nan 0.000 0.450 38 A N 1.431 124.240 122.820 -0.018 0.000 1.908 38 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 38 A C 2.033 179.604 177.584 -0.022 0.000 1.181 38 A CA 1.837 53.841 52.037 -0.055 0.000 0.627 38 A CB -0.450 18.468 19.000 -0.138 0.000 0.818 38 A HN 0.086 nan 8.150 nan 0.000 0.445 39 K N -0.751 119.662 120.400 0.020 0.000 2.063 39 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 39 K C 2.369 178.994 176.600 0.043 0.000 1.048 39 K CA 1.608 57.931 56.287 0.060 0.000 0.928 39 K CB -0.152 32.427 32.500 0.131 0.000 0.713 39 K HN 0.446 nan 8.250 nan 0.000 0.442 40 R N -0.837 119.684 120.500 0.035 0.000 2.066 40 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 40 R C 2.406 178.714 176.300 0.014 0.000 1.131 40 R CA 1.412 57.527 56.100 0.026 0.000 0.955 40 R CB -0.458 29.855 30.300 0.021 0.000 0.851 40 R HN 0.345 nan 8.270 nan 0.000 0.432 41 G N -0.480 108.318 108.800 -0.003 0.000 2.448 41 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.219 41 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.219 41 G C 1.364 176.263 174.900 -0.000 0.000 1.127 41 G CA 0.867 45.957 45.100 -0.016 0.000 0.766 41 G HN 0.475 nan 8.290 nan 0.000 0.552 42 G N -0.058 108.749 108.800 0.012 0.000 2.404 42 G HA2 0.034 3.993 3.960 -0.001 0.000 0.215 42 G HA3 0.034 3.993 3.960 -0.001 0.000 0.215 42 G C 1.916 176.844 174.900 0.047 0.000 1.174 42 G CA 1.886 47.006 45.100 0.032 0.000 0.780 42 G HN 0.666 nan 8.290 nan 0.000 0.537 43 Q N 0.492 120.318 119.800 0.043 0.000 2.096 43 Q HA 0.102 4.441 4.340 -0.001 0.000 0.204 43 Q C 2.851 178.881 176.000 0.051 0.000 0.982 43 Q CA 2.615 58.447 55.803 0.048 0.000 0.850 43 Q CB -1.045 27.719 28.738 0.042 0.000 0.901 43 Q HN 0.769 nan 8.270 nan 0.000 0.422 44 A N 0.473 123.317 122.820 0.039 0.000 1.865 44 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 44 A C 2.450 180.066 177.584 0.053 0.000 1.191 44 A CA 1.657 53.717 52.037 0.039 0.000 0.623 44 A CB -0.541 18.470 19.000 0.017 0.000 0.826 44 A HN 0.625 nan 8.150 nan 0.000 0.444 45 L N -1.152 120.095 121.223 0.040 0.000 2.083 45 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 45 L C 2.874 179.835 176.870 0.152 0.000 1.083 45 L CA 1.422 56.304 54.840 0.071 0.000 0.752 45 L CB -0.473 41.647 42.059 0.100 0.000 0.899 45 L HN 0.399 nan 8.230 nan 0.000 0.433 46 R N 0.460 121.027 120.500 0.112 0.000 2.073 46 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 46 R C 1.718 178.074 176.300 0.095 0.000 1.134 46 R CA 1.990 58.151 56.100 0.101 0.000 0.952 46 R CB -0.456 29.892 30.300 0.079 0.000 0.850 46 R HN 0.368 nan 8.270 nan 0.000 0.433 47 D N 0.206 120.658 120.400 0.087 0.000 2.144 47 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 47 D C 1.498 177.856 176.300 0.096 0.000 0.978 47 D CA 1.453 55.499 54.000 0.077 0.000 0.833 47 D CB -0.203 40.637 40.800 0.065 0.000 0.961 47 D HN 0.317 nan 8.370 nan 0.000 0.470 48 A N 0.097 123.006 122.820 0.149 0.000 2.235 48 A HA 0.323 4.643 4.320 -0.001 0.000 0.208 48 A C 1.700 179.380 177.584 0.160 0.000 1.172 48 A CA 1.018 53.179 52.037 0.207 0.000 0.786 48 A CB -0.512 18.724 19.000 0.393 0.000 0.804 48 A HN 0.246 nan 8.150 nan 0.000 0.479 49 G N -1.618 107.259 108.800 0.128 0.000 2.273 49 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.280 49 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.280 49 G C -0.101 174.791 174.900 -0.014 0.000 1.047 49 G CA 0.349 45.478 45.100 0.049 0.000 0.869 49 G HN 0.423 nan 8.290 nan 0.000 0.502 50 Y N 0.457 120.698 120.300 -0.098 0.000 2.397 50 Y HA 0.449 4.999 4.550 -0.001 0.000 0.335 50 Y C 1.154 176.839 175.900 -0.359 0.000 1.213 50 Y CA 0.079 58.021 58.100 -0.264 0.000 1.391 50 Y CB 0.747 39.011 38.460 -0.327 0.000 1.293 50 Y HN 0.360 nan 8.280 nan 0.000 0.557 51 E N 3.008 122.960 120.200 -0.413 0.000 2.272 51 E HA 0.440 4.789 4.350 -0.001 0.000 0.269 51 E C -1.548 174.755 176.600 -0.495 0.000 0.877 51 E CA -0.642 55.576 56.400 -0.303 0.000 0.755 51 E CB 1.931 31.566 29.700 -0.109 0.000 1.192 51 E HN 0.374 nan 8.360 nan 0.000 0.422 52 F N 0.467 120.427 119.950 0.017 0.000 2.618 52 F HA 0.344 4.871 4.527 -0.001 0.000 0.332 52 F C 1.016 176.773 175.800 -0.071 0.000 1.061 52 F CA -0.613 57.380 58.000 -0.010 0.000 0.974 52 F CB 1.587 40.565 39.000 -0.036 0.000 1.310 52 F HN 0.369 nan 8.300 nan 0.000 0.491 53 D N 0.363 120.861 120.400 0.163 0.000 2.473 53 D HA 0.263 4.903 4.640 -0.001 0.000 0.230 53 D C -0.338 175.949 176.300 -0.023 0.000 1.097 53 D CA 0.748 54.783 54.000 0.059 0.000 0.861 53 D CB 2.035 42.887 40.800 0.086 0.000 1.114 53 D HN 0.290 nan 8.370 nan 0.000 0.500 54 I N 0.523 121.068 120.570 -0.042 0.000 2.842 54 I HA 0.274 4.444 4.170 -0.001 0.000 0.297 54 I C -1.771 174.180 176.117 -0.276 0.000 1.380 54 I CA -0.499 60.684 61.300 -0.194 0.000 1.018 54 I CB 2.123 39.991 38.000 -0.221 0.000 1.311 54 I HN -0.148 nan 8.210 nan 0.000 0.439 55 C N 5.550 124.596 119.300 -0.424 0.000 2.561 55 C HA 0.704 5.164 4.460 -0.001 0.000 0.319 55 C C -0.882 173.791 174.990 -0.529 0.000 1.198 55 C CA -0.577 58.218 59.018 -0.370 0.000 1.665 55 C CB 1.199 28.784 27.740 -0.258 0.000 2.258 55 C HN 0.524 nan 8.230 nan 0.000 0.493 56 F N 0.847 120.777 119.950 -0.033 0.000 2.540 56 F HA 0.699 5.226 4.527 -0.001 0.000 0.317 56 F C 0.460 176.234 175.800 -0.044 0.000 1.104 56 F CA -0.230 57.784 58.000 0.024 0.000 0.913 56 F CB 2.205 41.290 39.000 0.142 0.000 1.170 56 F HN 0.585 nan 8.300 nan 0.000 0.450 57 T N 0.369 114.977 114.554 0.090 0.000 2.754 57 T HA 0.533 4.882 4.350 -0.001 0.000 0.296 57 T C -0.376 174.273 174.700 -0.085 0.000 1.205 57 T CA -0.433 61.645 62.100 -0.036 0.000 1.009 57 T CB 1.259 70.064 68.868 -0.105 0.000 1.368 57 T HN 0.728 nan 8.240 nan 0.000 0.509 58 S N 0.078 115.719 115.700 -0.098 0.000 2.598 58 S HA 0.381 4.851 4.470 -0.001 0.000 0.267 58 S C 1.095 175.624 174.600 -0.118 0.000 1.189 58 S CA 0.247 58.397 58.200 -0.083 0.000 1.010 58 S CB 0.206 63.479 63.200 0.122 0.000 1.084 58 S HN 1.217 nan 8.310 nan 0.000 0.541 59 V N -2.027 117.807 119.914 -0.133 0.000 3.099 59 V HA 0.417 4.537 4.120 -0.001 0.000 0.356 59 V C -0.188 175.773 176.094 -0.222 0.000 1.364 59 V CA -0.454 61.739 62.300 -0.179 0.000 1.229 59 V CB -1.441 30.269 31.823 -0.188 0.000 1.227 59 V HN 0.670 nan 8.190 nan 0.000 0.493 60 Q N 0.578 120.272 119.800 -0.176 0.000 2.322 60 Q HA 0.455 4.795 4.340 -0.001 0.000 0.265 60 Q C 0.376 176.228 176.000 -0.248 0.000 0.985 60 Q CA -0.596 55.084 55.803 -0.205 0.000 0.849 60 Q CB 2.663 31.319 28.738 -0.137 0.000 1.274 60 Q HN 0.292 nan 8.270 nan 0.000 0.449 61 K N 1.991 122.203 120.400 -0.313 0.000 2.030 61 K HA -0.340 3.980 4.320 -0.001 0.000 0.222 61 K C 1.868 178.253 176.600 -0.358 0.000 1.056 61 K CA 2.509 58.584 56.287 -0.353 0.000 0.957 61 K CB -0.217 32.091 32.500 -0.320 0.000 0.727 61 K HN 0.632 nan 8.250 nan 0.000 0.452 62 R N 0.517 120.808 120.500 -0.350 0.000 2.153 62 R HA -0.198 4.141 4.340 -0.001 0.000 0.252 62 R C 2.179 178.251 176.300 -0.380 0.000 1.158 62 R CA 1.771 57.624 56.100 -0.411 0.000 0.975 62 R CB -0.571 29.333 30.300 -0.660 0.000 0.871 62 R HN 0.237 nan 8.270 nan 0.000 0.450 63 A N 1.633 124.237 122.820 -0.358 0.000 1.861 63 A HA 0.086 4.405 4.320 -0.001 0.000 0.212 63 A C 2.313 179.705 177.584 -0.320 0.000 1.199 63 A CA 0.862 52.704 52.037 -0.325 0.000 0.613 63 A CB -0.302 18.423 19.000 -0.459 0.000 0.846 63 A HN 0.252 nan 8.150 nan 0.000 0.446 64 I N -0.469 119.870 120.570 -0.386 0.000 2.151 64 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 64 I C 2.725 178.416 176.117 -0.710 0.000 1.080 64 I CA 2.030 62.998 61.300 -0.553 0.000 1.339 64 I CB -0.355 37.240 38.000 -0.675 0.000 1.039 64 I HN 0.393 nan 8.210 nan 0.000 0.409 65 R N 0.568 120.699 120.500 -0.614 0.000 2.120 65 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 65 R C 2.202 178.339 176.300 -0.271 0.000 1.123 65 R CA 1.924 57.754 56.100 -0.450 0.000 0.975 65 R CB -0.249 29.860 30.300 -0.319 0.000 0.866 65 R HN 0.262 nan 8.270 nan 0.000 0.446 66 T N 1.571 115.974 114.554 -0.252 0.000 2.777 66 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 66 T C 1.673 176.295 174.700 -0.129 0.000 1.040 66 T CA 1.145 63.139 62.100 -0.178 0.000 1.141 66 T CB -0.160 68.629 68.868 -0.131 0.000 0.868 66 T HN 0.206 nan 8.240 nan 0.000 0.444 67 L N -0.535 120.602 121.223 -0.142 0.000 1.989 67 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 67 L C 2.407 179.327 176.870 0.083 0.000 1.071 67 L CA 1.845 56.643 54.840 -0.070 0.000 0.749 67 L CB -0.432 41.575 42.059 -0.086 0.000 0.890 67 L HN 0.385 nan 8.230 nan 0.000 0.431 68 W N 0.532 121.754 121.300 -0.130 0.000 2.318 68 W HA -0.198 4.461 4.660 -0.001 0.000 0.313 68 W C 2.733 179.194 176.519 -0.097 0.000 1.221 68 W CA 1.753 59.035 57.345 -0.105 0.000 1.266 68 W CB -1.630 27.776 29.460 -0.090 0.000 1.150 68 W HN 0.175 nan 8.180 nan 0.000 0.496 69 T N 0.559 115.182 114.554 0.115 0.000 2.720 69 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 69 T C 2.012 176.723 174.700 0.019 0.000 1.037 69 T CA 2.012 64.121 62.100 0.015 0.000 1.144 69 T CB -0.741 68.034 68.868 -0.155 0.000 0.864 69 T HN -0.107 nan 8.240 nan 0.000 0.444 70 V N 1.501 121.415 119.914 -0.001 0.000 2.261 70 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 70 V C 2.529 178.634 176.094 0.020 0.000 1.047 70 V CA 1.513 63.813 62.300 0.001 0.000 1.015 70 V CB -0.708 31.092 31.823 -0.037 0.000 0.642 70 V HN 0.441 nan 8.190 nan 0.000 0.446 71 L N 0.101 121.327 121.223 0.006 0.000 2.043 71 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 71 L C 2.470 179.338 176.870 -0.003 0.000 1.075 71 L CA 2.028 56.858 54.840 -0.017 0.000 0.752 71 L CB -0.742 41.285 42.059 -0.052 0.000 0.891 71 L HN 0.427 nan 8.230 nan 0.000 0.432 72 D N 0.109 120.516 120.400 0.011 0.000 2.097 72 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 72 D C 2.156 178.479 176.300 0.039 0.000 0.989 72 D CA 1.525 55.536 54.000 0.018 0.000 0.827 72 D CB 0.136 40.954 40.800 0.031 0.000 0.966 72 D HN 0.239 nan 8.370 nan 0.000 0.456 73 A N 0.894 123.742 122.820 0.046 0.000 1.908 73 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 73 A C 2.309 179.931 177.584 0.064 0.000 1.181 73 A CA 1.655 53.725 52.037 0.055 0.000 0.627 73 A CB -0.894 18.138 19.000 0.053 0.000 0.818 73 A HN 0.548 nan 8.150 nan 0.000 0.445 74 I N -4.383 116.230 120.570 0.072 0.000 3.855 74 I HA 0.223 4.392 4.170 -0.001 0.000 0.327 74 I C 0.047 176.216 176.117 0.087 0.000 1.359 74 I CA 0.373 61.728 61.300 0.091 0.000 1.142 74 I CB -0.269 37.811 38.000 0.133 0.000 1.041 74 I HN 0.141 nan 8.210 nan 0.000 0.403 75 D N 2.889 123.334 120.400 0.075 0.000 2.735 75 D HA -0.259 4.380 4.640 -0.001 0.000 0.235 75 D C 0.125 176.499 176.300 0.124 0.000 1.175 75 D CA 1.058 55.118 54.000 0.100 0.000 0.683 75 D CB -0.807 40.064 40.800 0.118 0.000 1.008 75 D HN 0.792 nan 8.370 nan 0.000 0.416 76 Q N -0.244 119.550 119.800 -0.011 0.000 2.141 76 Q HA 0.266 4.606 4.340 -0.001 0.000 0.295 76 Q C 1.463 177.210 176.000 -0.423 0.000 0.870 76 Q CA -0.240 55.376 55.803 -0.312 0.000 1.096 76 Q CB 0.418 28.983 28.738 -0.288 0.000 1.288 76 Q HN 0.395 nan 8.270 nan 0.000 0.418 77 M N 0.059 119.564 119.600 -0.159 0.000 2.549 77 M HA -0.075 4.404 4.480 -0.001 0.000 0.260 77 M C 1.335 177.575 176.300 -0.100 0.000 1.076 77 M CA 1.200 56.422 55.300 -0.130 0.000 1.090 77 M CB -0.142 32.416 32.600 -0.070 0.000 1.418 77 M HN 0.512 nan 8.290 nan 0.000 0.486 78 W N 0.414 121.695 121.300 -0.031 0.000 2.905 78 W HA 0.218 4.877 4.660 -0.001 0.000 0.251 78 W C 0.077 176.583 176.519 -0.022 0.000 1.305 78 W CA -0.238 57.089 57.345 -0.031 0.000 1.465 78 W CB -0.890 28.558 29.460 -0.021 0.000 1.122 78 W HN 0.030 nan 8.180 nan 0.000 0.659 79 L N 4.202 125.052 121.223 -0.622 0.000 2.485 79 L HA 0.074 4.413 4.340 -0.001 0.000 0.275 79 L C -1.336 175.418 176.870 -0.193 0.000 1.207 79 L CA -1.350 53.170 54.840 -0.533 0.000 0.855 79 L CB -0.084 41.624 42.059 -0.586 0.000 1.114 79 L HN -0.373 nan 8.230 nan 0.000 0.485 80 P HA 0.138 nan 4.420 nan 0.000 0.276 80 P C -0.924 176.275 177.300 -0.169 0.000 1.230 80 P CA -0.161 62.883 63.100 -0.092 0.000 0.776 80 P CB 1.568 33.231 31.700 -0.061 0.000 0.888 81 V N 2.454 122.288 119.914 -0.133 0.000 2.735 81 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 81 V C -1.038 174.975 176.094 -0.135 0.000 1.061 81 V CA -0.834 61.366 62.300 -0.167 0.000 0.913 81 V CB 2.281 34.062 31.823 -0.069 0.000 1.005 81 V HN 0.235 nan 8.190 nan 0.000 0.428 82 V N 6.199 125.999 119.914 -0.191 0.000 2.409 82 V HA 0.619 4.738 4.120 -0.001 0.000 0.291 82 V C 0.155 176.289 176.094 0.066 0.000 1.020 82 V CA -0.616 61.669 62.300 -0.024 0.000 0.848 82 V CB 1.653 33.507 31.823 0.051 0.000 0.990 82 V HN 1.025 nan 8.190 nan 0.000 0.430 83 R N 2.167 122.690 120.500 0.039 0.000 2.540 83 R HA 0.796 5.135 4.340 -0.001 0.000 0.287 83 R C -0.365 175.896 176.300 -0.066 0.000 0.980 83 R CA -0.458 55.627 56.100 -0.024 0.000 0.966 83 R CB 1.919 32.192 30.300 -0.046 0.000 1.106 83 R HN 0.689 nan 8.270 nan 0.000 0.480 84 T N 1.579 116.009 114.554 -0.206 0.000 3.193 84 T HA 0.141 4.491 4.350 -0.001 0.000 0.332 84 T C 0.345 174.841 174.700 -0.340 0.000 1.208 84 T CA -0.850 61.036 62.100 -0.357 0.000 1.080 84 T CB 0.618 68.894 68.868 -0.987 0.000 1.180 84 T HN 0.806 nan 8.240 nan 0.000 0.469 85 W N 5.096 126.273 121.300 -0.205 0.000 2.421 85 W HA -0.013 4.647 4.660 -0.001 0.000 0.270 85 W C 1.028 177.426 176.519 -0.201 0.000 1.233 85 W CA 0.221 57.442 57.345 -0.207 0.000 1.226 85 W CB -0.632 28.793 29.460 -0.057 0.000 1.121 85 W HN 0.683 nan 8.180 nan 0.000 0.579 86 R N 0.913 120.667 120.500 -1.244 0.000 2.293 86 R HA -0.001 4.338 4.340 -0.001 0.000 0.219 86 R C 1.907 177.890 176.300 -0.528 0.000 1.091 86 R CA 0.904 56.330 56.100 -1.123 0.000 1.004 86 R CB -0.266 29.373 30.300 -1.102 0.000 0.865 86 R HN 0.286 nan 8.270 nan 0.000 0.469 87 L N 0.353 121.319 121.223 -0.428 0.000 2.667 87 L HA 0.125 4.464 4.340 -0.001 0.000 0.232 87 L C -0.047 176.814 176.870 -0.015 0.000 1.138 87 L CA -0.468 54.258 54.840 -0.189 0.000 0.921 87 L CB -0.020 41.928 42.059 -0.185 0.000 1.180 87 L HN 0.053 nan 8.230 nan 0.000 0.487 88 N N 1.052 119.681 118.700 -0.119 0.000 2.307 88 N HA -0.048 4.692 4.740 -0.001 0.000 0.230 88 N C 0.284 175.688 175.510 -0.178 0.000 1.297 88 N CA 0.156 53.058 53.050 -0.246 0.000 0.884 88 N CB 0.382 38.523 38.487 -0.577 0.000 1.115 88 N HN 0.036 nan 8.380 nan 0.000 0.436 89 E N 0.635 120.486 120.200 -0.582 0.000 2.408 89 E HA -0.010 4.339 4.350 -0.001 0.000 0.259 89 E C -0.147 176.548 176.600 0.157 0.000 1.110 89 E CA -0.368 55.901 56.400 -0.218 0.000 0.929 89 E CB 0.548 30.071 29.700 -0.295 0.000 0.971 89 E HN 0.328 nan 8.360 nan 0.000 0.438 90 R N 2.992 123.594 120.500 0.169 0.000 2.570 90 R HA -0.038 4.302 4.340 -0.001 0.000 0.277 90 R C -0.714 175.689 176.300 0.173 0.000 1.039 90 R CA -0.076 56.113 56.100 0.149 0.000 1.065 90 R CB -0.019 30.272 30.300 -0.016 0.000 0.964 90 R HN 0.795 nan 8.270 nan 0.000 0.428 91 H N 3.441 122.454 119.070 -0.095 0.000 2.899 91 H HA -0.043 4.513 4.556 -0.001 0.000 0.303 91 H C -0.363 174.794 175.328 -0.284 0.000 1.042 91 H CA 0.129 55.947 56.048 -0.383 0.000 1.479 91 H CB 0.370 29.545 29.762 -0.978 0.000 1.493 91 H HN 0.591 nan 8.280 nan 0.000 0.534 92 Y N 4.526 124.819 120.300 -0.012 0.000 2.495 92 Y HA 0.117 4.667 4.550 -0.001 0.000 0.293 92 Y C 1.618 177.448 175.900 -0.116 0.000 1.186 92 Y CA 0.640 58.688 58.100 -0.087 0.000 1.266 92 Y CB -0.120 38.271 38.460 -0.115 0.000 1.101 92 Y HN 1.095 nan 8.280 nan 0.000 0.517 93 G N 0.561 109.496 108.800 0.225 0.000 2.602 93 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.317 93 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.317 93 G C 1.570 176.430 174.900 -0.068 0.000 1.327 93 G CA 0.197 45.291 45.100 -0.010 0.000 0.971 93 G HN 0.562 nan 8.290 nan 0.000 0.540 94 G N -0.552 108.196 108.800 -0.087 0.000 2.479 94 G HA2 0.019 3.978 3.960 -0.001 0.000 0.220 94 G HA3 0.019 3.978 3.960 -0.001 0.000 0.220 94 G C 1.823 176.792 174.900 0.114 0.000 1.115 94 G CA 1.330 46.476 45.100 0.077 0.000 0.757 94 G HN 0.712 nan 8.290 nan 0.000 0.560 95 L N 0.821 121.967 121.223 -0.129 0.000 2.362 95 L HA 0.012 4.352 4.340 -0.001 0.000 0.219 95 L C 1.178 178.075 176.870 0.044 0.000 1.134 95 L CA 0.068 54.775 54.840 -0.222 0.000 0.807 95 L CB -0.800 40.812 42.059 -0.746 0.000 0.927 95 L HN 0.006 nan 8.230 nan 0.000 0.447 96 T N 0.649 115.278 114.554 0.125 0.000 2.866 96 T HA 0.194 4.543 4.350 -0.001 0.000 0.293 96 T C 1.248 176.096 174.700 0.247 0.000 1.005 96 T CA 0.972 63.178 62.100 0.177 0.000 1.162 96 T CB 0.734 69.618 68.868 0.026 0.000 0.968 96 T HN 0.615 nan 8.240 nan 0.000 0.530 97 G N 2.710 111.532 108.800 0.038 0.000 2.284 97 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.247 97 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.247 97 G C 0.216 174.961 174.900 -0.259 0.000 1.012 97 G CA -0.158 44.712 45.100 -0.382 0.000 0.618 97 G HN 0.685 nan 8.290 nan 0.000 0.521 98 L N 1.261 122.494 121.223 0.017 0.000 2.467 98 L HA 0.257 4.596 4.340 -0.001 0.000 0.270 98 L C 0.967 177.785 176.870 -0.086 0.000 1.205 98 L CA -0.576 54.286 54.840 0.037 0.000 0.828 98 L CB 0.430 42.605 42.059 0.192 0.000 1.101 98 L HN 0.328 nan 8.230 nan 0.000 0.479 99 N N 1.875 120.500 118.700 -0.125 0.000 2.470 99 N HA 0.016 4.756 4.740 -0.001 0.000 0.268 99 N C 0.583 175.969 175.510 -0.208 0.000 1.136 99 N CA -0.052 52.867 53.050 -0.218 0.000 0.961 99 N CB 1.158 39.553 38.487 -0.153 0.000 1.067 99 N HN 0.559 nan 8.380 nan 0.000 0.468 100 K N 2.898 123.019 120.400 -0.464 0.000 2.032 100 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 100 K C 1.795 178.342 176.600 -0.088 0.000 1.048 100 K CA 1.811 57.824 56.287 -0.456 0.000 0.927 100 K CB -0.143 31.975 32.500 -0.637 0.000 0.712 100 K HN 0.656 nan 8.250 nan 0.000 0.441 101 A N 1.915 124.678 122.820 -0.095 0.000 1.877 101 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 101 A C 1.953 179.547 177.584 0.016 0.000 1.186 101 A CA 1.640 53.662 52.037 -0.026 0.000 0.620 101 A CB -0.420 18.554 19.000 -0.044 0.000 0.822 101 A HN 0.342 nan 8.150 nan 0.000 0.443 102 E N -0.808 119.395 120.200 0.005 0.000 2.106 102 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 102 E C 2.027 178.683 176.600 0.092 0.000 0.984 102 E CA 1.489 57.905 56.400 0.027 0.000 0.806 102 E CB -0.442 29.260 29.700 0.004 0.000 0.750 102 E HN 0.582 nan 8.360 nan 0.000 0.458 103 T N 1.223 115.884 114.554 0.177 0.000 2.746 103 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 103 T C 2.055 176.986 174.700 0.386 0.000 1.039 103 T CA 1.262 63.581 62.100 0.366 0.000 1.142 103 T CB -0.215 68.961 68.868 0.513 0.000 0.866 103 T HN 0.265 nan 8.240 nan 0.000 0.444 104 A N 1.358 124.339 122.820 0.268 0.000 1.933 104 A HA 0.186 4.505 4.320 -0.001 0.000 0.218 104 A C 2.631 180.292 177.584 0.129 0.000 1.175 104 A CA 1.752 53.915 52.037 0.211 0.000 0.628 104 A CB -1.021 18.066 19.000 0.145 0.000 0.814 104 A HN 0.507 nan 8.150 nan 0.000 0.444 105 A N -0.310 122.558 122.820 0.080 0.000 1.898 105 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 105 A C 2.147 179.720 177.584 -0.018 0.000 1.181 105 A CA 1.914 53.966 52.037 0.026 0.000 0.620 105 A CB -0.396 18.609 19.000 0.009 0.000 0.819 105 A HN 0.537 nan 8.150 nan 0.000 0.442 106 K N -1.468 118.892 120.400 -0.066 0.000 2.062 106 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 106 K C 1.371 177.748 176.600 -0.371 0.000 1.051 106 K CA 1.408 57.536 56.287 -0.265 0.000 0.941 106 K CB -0.137 32.109 32.500 -0.423 0.000 0.719 106 K HN 0.677 nan 8.250 nan 0.000 0.440 107 H N -1.013 118.133 119.070 0.127 0.000 2.705 107 H HA 0.217 4.773 4.556 -0.001 0.000 0.269 107 H C 0.597 175.941 175.328 0.027 0.000 0.998 107 H CA 0.571 56.682 56.048 0.105 0.000 1.193 107 H CB 0.924 30.823 29.762 0.227 0.000 1.485 107 H HN 0.388 nan 8.280 nan 0.000 0.521 108 G N 1.800 110.670 108.800 0.116 0.000 2.716 108 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 108 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 108 G C 0.699 175.632 174.900 0.056 0.000 1.337 108 G CA -0.120 45.016 45.100 0.060 0.000 0.829 108 G HN 0.185 nan 8.290 nan 0.000 0.599 109 E N 0.598 120.822 120.200 0.040 0.000 2.033 109 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 109 E C 3.024 179.626 176.600 0.005 0.000 1.011 109 E CA 2.174 58.597 56.400 0.040 0.000 0.815 109 E CB -0.559 29.159 29.700 0.029 0.000 0.755 109 E HN 1.164 nan 8.360 nan 0.000 0.451 110 A N 1.350 124.153 122.820 -0.028 0.000 1.903 110 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 110 A C 2.214 179.706 177.584 -0.153 0.000 1.191 110 A CA 2.433 54.429 52.037 -0.068 0.000 0.638 110 A CB -0.674 18.285 19.000 -0.068 0.000 0.823 110 A HN 0.227 nan 8.150 nan 0.000 0.451 111 Q N -0.497 119.162 119.800 -0.235 0.000 2.119 111 Q HA -0.055 4.284 4.340 -0.001 0.000 0.201 111 Q C 1.854 177.470 176.000 -0.640 0.000 0.972 111 Q CA 1.961 57.425 55.803 -0.565 0.000 0.847 111 Q CB -0.494 27.851 28.738 -0.655 0.000 0.903 111 Q HN 0.330 nan 8.270 nan 0.000 0.433 112 V N 0.796 120.617 119.914 -0.155 0.000 2.358 112 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 112 V C 2.610 178.816 176.094 0.186 0.000 1.047 112 V CA 2.385 64.825 62.300 0.234 0.000 1.035 112 V CB -1.142 30.887 31.823 0.343 0.000 0.658 112 V HN 0.579 nan 8.190 nan 0.000 0.452 113 K N -0.027 120.420 120.400 0.077 0.000 2.063 113 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 113 K C 1.942 178.576 176.600 0.057 0.000 1.048 113 K CA 2.001 58.337 56.287 0.081 0.000 0.928 113 K CB -0.749 31.775 32.500 0.039 0.000 0.713 113 K HN 0.354 nan 8.250 nan 0.000 0.442 114 I N -0.368 120.170 120.570 -0.054 0.000 2.069 114 I HA -0.285 3.884 4.170 -0.001 0.000 0.237 114 I C 2.576 178.721 176.117 0.048 0.000 1.053 114 I CA 1.562 62.812 61.300 -0.082 0.000 1.311 114 I CB -1.222 36.614 38.000 -0.273 0.000 1.030 114 I HN 0.519 nan 8.210 nan 0.000 0.398 115 W N 0.891 122.198 121.300 0.013 0.000 2.304 115 W HA -0.300 4.360 4.660 -0.001 0.000 0.315 115 W C 3.062 179.593 176.519 0.020 0.000 1.233 115 W CA 2.541 59.877 57.345 -0.014 0.000 1.261 115 W CB -1.438 28.011 29.460 -0.018 0.000 1.150 115 W HN 0.241 nan 8.180 nan 0.000 0.494 116 R N 0.291 121.006 120.500 0.359 0.000 2.161 116 R HA 0.024 4.363 4.340 -0.001 0.000 0.213 116 R C 2.000 178.417 176.300 0.196 0.000 1.055 116 R CA 1.515 57.807 56.100 0.321 0.000 0.996 116 R CB -0.815 29.717 30.300 0.387 0.000 0.901 116 R HN 0.293 nan 8.270 nan 0.000 0.456 117 R N 0.728 121.317 120.500 0.149 0.000 2.565 117 R HA 0.139 4.479 4.340 -0.001 0.000 0.347 117 R C -0.169 176.189 176.300 0.096 0.000 1.010 117 R CA 0.572 56.740 56.100 0.114 0.000 1.126 117 R CB 0.498 30.859 30.300 0.101 0.000 1.331 117 R HN 0.496 nan 8.270 nan 0.000 0.552 118 S N -1.257 114.495 115.700 0.086 0.000 2.616 118 S HA 0.066 4.535 4.470 -0.001 0.000 0.277 118 S C 0.509 175.172 174.600 0.106 0.000 1.234 118 S CA -0.770 57.482 58.200 0.087 0.000 1.028 118 S CB 1.268 64.502 63.200 0.056 0.000 0.988 118 S HN 0.293 nan 8.310 nan 0.000 0.522 119 Y N 2.124 122.429 120.300 0.008 0.000 2.243 119 Y HA 0.056 4.606 4.550 -0.001 0.000 0.293 119 Y C 1.190 177.086 175.900 -0.006 0.000 1.124 119 Y CA 2.033 60.134 58.100 0.002 0.000 1.159 119 Y CB 0.060 38.521 38.460 0.002 0.000 1.008 119 Y HN 0.859 nan 8.280 nan 0.000 0.527 120 D N -1.438 118.987 120.400 0.041 0.000 2.535 120 D HA 0.161 4.801 4.640 -0.001 0.000 0.229 120 D C -0.837 175.447 176.300 -0.027 0.000 1.238 120 D CA 0.116 54.090 54.000 -0.044 0.000 0.824 120 D CB -0.382 40.459 40.800 0.068 0.000 1.045 120 D HN 0.005 nan 8.370 nan 0.000 0.500 121 V N 3.061 122.970 119.914 -0.008 0.000 2.318 121 V HA 0.358 4.478 4.120 -0.001 0.000 0.271 121 V C -2.031 174.071 176.094 0.014 0.000 1.030 121 V CA -1.441 60.868 62.300 0.014 0.000 0.844 121 V CB 1.091 32.937 31.823 0.037 0.000 1.015 121 V HN 0.116 nan 8.190 nan 0.000 0.460 122 P HA 0.315 nan 4.420 nan 0.000 0.274 122 P C -2.585 174.696 177.300 -0.032 0.000 1.231 122 P CA -1.416 61.637 63.100 -0.079 0.000 0.790 122 P CB 0.701 32.329 31.700 -0.120 0.000 0.951 123 P HA 0.304 nan 4.420 nan 0.000 0.275 123 P C -2.578 174.550 177.300 -0.287 0.000 1.266 123 P CA -1.934 60.952 63.100 -0.357 0.000 0.793 123 P CB -1.191 30.183 31.700 -0.544 0.000 1.074 124 P HA 0.158 nan 4.420 nan 0.000 0.267 124 P C -2.290 174.897 177.300 -0.187 0.000 1.200 124 P CA -0.478 62.500 63.100 -0.204 0.000 0.772 124 P CB -1.206 30.357 31.700 -0.229 0.000 0.855 125 P HA 0.136 nan 4.420 nan 0.000 0.272 125 P C -0.351 176.895 177.300 -0.090 0.000 1.223 125 P CA 0.019 63.033 63.100 -0.143 0.000 0.784 125 P CB 0.319 31.951 31.700 -0.112 0.000 0.923 126 M N 2.862 122.405 119.600 -0.095 0.000 2.135 126 M HA 0.109 4.589 4.480 -0.001 0.000 0.345 126 M C 0.031 176.384 176.300 0.087 0.000 1.340 126 M CA -0.185 55.110 55.300 -0.007 0.000 1.162 126 M CB 0.109 32.693 32.600 -0.027 0.000 1.570 126 M HN 0.227 nan 8.290 nan 0.000 0.454 127 E N 5.437 125.687 120.200 0.084 0.000 2.390 127 E HA 0.139 4.488 4.350 -0.001 0.000 0.261 127 E C -2.030 174.468 176.600 -0.169 0.000 1.076 127 E CA -1.724 54.663 56.400 -0.022 0.000 0.905 127 E CB 0.282 29.969 29.700 -0.021 0.000 0.984 127 E HN 0.500 nan 8.360 nan 0.000 0.427 128 P HA -0.161 nan 4.420 nan 0.000 0.222 128 P C 0.536 177.541 177.300 -0.491 0.000 1.142 128 P CA 1.283 63.646 63.100 -1.228 0.000 0.788 128 P CB 0.189 31.384 31.700 -0.840 0.000 0.767 129 D N -3.383 116.899 120.400 -0.196 0.000 2.340 129 D HA -0.069 4.571 4.640 -0.001 0.000 0.217 129 D C 0.448 176.763 176.300 0.024 0.000 1.081 129 D CA -0.133 53.826 54.000 -0.069 0.000 0.842 129 D CB -0.847 39.914 40.800 -0.066 0.000 0.934 129 D HN 0.216 nan 8.370 nan 0.000 0.511 130 H N 1.855 120.937 119.070 0.019 0.000 2.732 130 H HA 0.088 4.643 4.556 -0.001 0.000 0.351 130 H C -1.561 173.832 175.328 0.107 0.000 1.090 130 H CA -0.990 55.119 56.048 0.103 0.000 1.431 130 H CB 1.764 31.639 29.762 0.188 0.000 1.447 130 H HN -0.204 nan 8.280 nan 0.000 0.582 131 P HA -0.137 nan 4.420 nan 0.000 0.220 131 P C 0.117 177.278 177.300 -0.231 0.000 1.144 131 P CA 1.428 64.411 63.100 -0.194 0.000 0.800 131 P CB 0.006 31.487 31.700 -0.365 0.000 0.772 132 F N -5.150 115.147 119.950 0.578 0.000 2.683 132 F HA 0.244 4.771 4.527 -0.001 0.000 0.306 132 F C 1.723 177.690 175.800 0.279 0.000 1.102 132 F CA -0.694 57.534 58.000 0.380 0.000 1.244 132 F CB -0.492 38.720 39.000 0.353 0.000 1.029 132 F HN -0.189 nan 8.300 nan 0.000 0.545 133 Y N 1.152 121.635 120.300 0.304 0.000 2.030 133 Y HA -0.336 4.213 4.550 -0.001 0.000 0.274 133 Y C 2.444 178.435 175.900 0.152 0.000 1.153 133 Y CA 2.293 60.498 58.100 0.174 0.000 1.115 133 Y CB -0.544 37.997 38.460 0.134 0.000 0.969 133 Y HN -0.008 nan 8.280 nan 0.000 0.488 134 S N 0.598 116.396 115.700 0.162 0.000 2.356 134 S HA -0.242 4.228 4.470 -0.001 0.000 0.223 134 S C 1.977 176.616 174.600 0.065 0.000 1.032 134 S CA 1.188 59.420 58.200 0.053 0.000 1.005 134 S CB -0.757 62.520 63.200 0.129 0.000 0.867 134 S HN 0.639 nan 8.310 nan 0.000 0.449 135 N N 1.204 119.999 118.700 0.160 0.000 2.132 135 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 135 N C 1.362 176.994 175.510 0.203 0.000 1.015 135 N CA 1.448 54.631 53.050 0.221 0.000 0.864 135 N CB -0.094 38.642 38.487 0.416 0.000 1.006 135 N HN 0.289 nan 8.380 nan 0.000 0.430 136 I N 0.511 121.196 120.570 0.192 0.000 3.313 136 I HA -0.100 4.070 4.170 -0.001 0.000 0.233 136 I C 2.581 178.784 176.117 0.144 0.000 1.050 136 I CA 0.990 62.408 61.300 0.197 0.000 1.499 136 I CB -1.720 36.369 38.000 0.147 0.000 1.373 136 I HN 0.164 nan 8.210 nan 0.000 0.458 137 S N 1.142 116.797 115.700 -0.075 0.000 2.440 137 S HA -0.141 4.328 4.470 -0.001 0.000 0.240 137 S C 1.398 175.926 174.600 -0.119 0.000 1.014 137 S CA 1.102 59.186 58.200 -0.194 0.000 0.980 137 S CB -0.306 62.563 63.200 -0.552 0.000 0.775 137 S HN 0.289 nan 8.310 nan 0.000 0.499 138 K N 1.530 121.873 120.400 -0.095 0.000 2.399 138 K HA 0.293 4.613 4.320 -0.001 0.000 0.204 138 K C -0.231 176.386 176.600 0.028 0.000 1.023 138 K CA -0.210 56.059 56.287 -0.030 0.000 1.127 138 K CB -0.269 32.212 32.500 -0.033 0.000 0.856 138 K HN 0.459 nan 8.250 nan 0.000 0.514 139 D N 1.849 122.301 120.400 0.086 0.000 2.417 139 D HA -0.013 4.627 4.640 -0.001 0.000 0.250 139 D C 1.208 177.485 176.300 -0.039 0.000 1.166 139 D CA 0.127 54.144 54.000 0.028 0.000 0.881 139 D CB 0.858 41.679 40.800 0.035 0.000 1.164 139 D HN -0.013 nan 8.370 nan 0.000 0.467 140 R N 4.007 124.466 120.500 -0.068 0.000 2.153 140 R HA -0.257 4.082 4.340 -0.001 0.000 0.252 140 R C 2.098 178.312 176.300 -0.143 0.000 1.158 140 R CA 1.632 57.684 56.100 -0.079 0.000 0.975 140 R CB -0.091 30.165 30.300 -0.074 0.000 0.871 140 R HN 0.554 nan 8.270 nan 0.000 0.450 141 R N -0.460 119.874 120.500 -0.277 0.000 2.140 141 R HA -0.213 4.126 4.340 -0.001 0.000 0.250 141 R C 0.874 176.867 176.300 -0.511 0.000 1.150 141 R CA 2.197 58.005 56.100 -0.486 0.000 0.966 141 R CB -0.253 29.552 30.300 -0.825 0.000 0.869 141 R HN 0.342 nan 8.270 nan 0.000 0.445 142 Y N -0.770 119.475 120.300 -0.091 0.000 2.571 142 Y HA 0.370 4.920 4.550 -0.001 0.000 0.275 142 Y C 1.621 177.447 175.900 -0.124 0.000 1.179 142 Y CA -0.073 57.944 58.100 -0.138 0.000 1.242 142 Y CB 0.032 38.424 38.460 -0.114 0.000 1.126 142 Y HN 0.144 nan 8.280 nan 0.000 0.524 143 A N 0.135 122.956 122.820 0.001 0.000 1.948 143 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 143 A C 1.635 179.213 177.584 -0.010 0.000 1.177 143 A CA 2.180 54.214 52.037 -0.005 0.000 0.636 143 A CB -0.373 18.616 19.000 -0.017 0.000 0.815 143 A HN 0.316 nan 8.150 nan 0.000 0.449 144 D N -0.467 119.927 120.400 -0.011 0.000 2.336 144 D HA 0.176 4.815 4.640 -0.001 0.000 0.229 144 D C 0.379 176.667 176.300 -0.020 0.000 1.061 144 D CA 0.122 54.122 54.000 -0.001 0.000 0.875 144 D CB -0.064 40.752 40.800 0.027 0.000 0.904 144 D HN 0.402 nan 8.370 nan 0.000 0.525 145 L N 0.751 121.928 121.223 -0.077 0.000 2.439 145 L HA 0.173 4.513 4.340 -0.001 0.000 0.261 145 L C 1.346 178.162 176.870 -0.089 0.000 1.153 145 L CA -0.386 54.363 54.840 -0.152 0.000 0.808 145 L CB 0.990 42.846 42.059 -0.339 0.000 1.126 145 L HN -0.049 nan 8.230 nan 0.000 0.460 146 T N -1.999 112.509 114.554 -0.076 0.000 2.847 146 T HA 0.269 4.619 4.350 -0.001 0.000 0.279 146 T C 1.155 175.816 174.700 -0.066 0.000 0.984 146 T CA 0.036 62.110 62.100 -0.044 0.000 0.988 146 T CB 1.423 70.284 68.868 -0.013 0.000 1.040 146 T HN 0.719 nan 8.240 nan 0.000 0.528 147 E N 0.644 120.817 120.200 -0.045 0.000 2.171 147 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 147 E C 1.650 178.210 176.600 -0.067 0.000 0.997 147 E CA 2.001 58.371 56.400 -0.051 0.000 0.810 147 E CB -1.077 28.605 29.700 -0.031 0.000 0.738 147 E HN 0.859 nan 8.360 nan 0.000 0.467 148 D N -0.174 120.194 120.400 -0.052 0.000 2.162 148 D HA -0.100 4.539 4.640 -0.001 0.000 0.203 148 D C 2.209 178.468 176.300 -0.068 0.000 0.967 148 D CA 1.143 55.112 54.000 -0.051 0.000 0.840 148 D CB -0.198 40.590 40.800 -0.019 0.000 0.972 148 D HN 0.595 nan 8.370 nan 0.000 0.482 149 Q N 0.158 119.913 119.800 -0.074 0.000 2.050 149 Q HA -0.048 4.291 4.340 -0.001 0.000 0.202 149 Q C 0.991 176.839 176.000 -0.254 0.000 0.980 149 Q CA 0.311 56.049 55.803 -0.109 0.000 0.840 149 Q CB 0.133 28.785 28.738 -0.144 0.000 0.898 149 Q HN 0.168 nan 8.270 nan 0.000 0.424 150 L N 3.909 124.961 121.223 -0.285 0.000 2.597 150 L HA 0.115 4.454 4.340 -0.001 0.000 0.271 150 L C -2.147 174.504 176.870 -0.365 0.000 1.157 150 L CA -0.866 53.768 54.840 -0.343 0.000 0.928 150 L CB 0.007 41.916 42.059 -0.250 0.000 1.216 150 L HN 0.047 nan 8.230 nan 0.000 0.481 151 P HA 0.227 nan 4.420 nan 0.000 0.279 151 P C -0.140 176.672 177.300 -0.813 0.000 1.252 151 P CA -0.409 62.338 63.100 -0.588 0.000 0.811 151 P CB 1.188 32.520 31.700 -0.613 0.000 1.035 152 S N -0.792 114.474 115.700 -0.723 0.000 2.540 152 S HA 0.287 4.756 4.470 -0.001 0.000 0.222 152 S C 0.578 174.627 174.600 -0.920 0.000 1.008 152 S CA -0.068 57.709 58.200 -0.705 0.000 0.939 152 S CB -1.130 61.882 63.200 -0.313 0.000 0.865 152 S HN 0.811 nan 8.310 nan 0.000 0.499 153 C N -0.614 118.138 119.300 -0.912 0.000 3.099 153 C HA 0.746 5.205 4.460 -0.001 0.000 0.357 153 C C -1.781 172.947 174.990 -0.437 0.000 1.171 153 C CA -0.987 57.668 59.018 -0.605 0.000 1.129 153 C CB 0.530 28.054 27.740 -0.359 0.000 1.420 153 C HN 0.431 nan 8.230 nan 0.000 0.510 154 E N 1.018 121.026 120.200 -0.321 0.000 2.331 154 E HA 0.674 5.023 4.350 -0.001 0.000 0.275 154 E C -0.646 175.810 176.600 -0.240 0.000 0.895 154 E CA -0.325 55.928 56.400 -0.244 0.000 0.753 154 E CB 2.631 32.224 29.700 -0.180 0.000 1.216 154 E HN 0.997 nan 8.360 nan 0.000 0.434 155 S N 1.177 116.752 115.700 -0.208 0.000 2.713 155 S HA 0.267 4.737 4.470 -0.001 0.000 0.283 155 S C 0.889 175.336 174.600 -0.254 0.000 1.161 155 S CA -0.729 57.339 58.200 -0.220 0.000 0.999 155 S CB 1.249 64.329 63.200 -0.199 0.000 1.039 155 S HN 0.585 nan 8.310 nan 0.000 0.548 156 L N 1.172 122.220 121.223 -0.292 0.000 2.079 156 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 156 L C 2.573 179.184 176.870 -0.433 0.000 1.081 156 L CA 1.920 56.582 54.840 -0.297 0.000 0.752 156 L CB -0.588 41.323 42.059 -0.247 0.000 0.896 156 L HN 0.951 nan 8.230 nan 0.000 0.433 157 K N -0.627 119.340 120.400 -0.721 0.000 2.002 157 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 157 K C 1.782 178.232 176.600 -0.250 0.000 1.048 157 K CA 1.933 57.843 56.287 -0.629 0.000 0.930 157 K CB -0.306 31.851 32.500 -0.571 0.000 0.714 157 K HN 0.418 nan 8.250 nan 0.000 0.438 158 D N 0.156 120.433 120.400 -0.206 0.000 2.106 158 D HA -0.157 4.483 4.640 -0.001 0.000 0.191 158 D C 1.869 178.128 176.300 -0.069 0.000 0.997 158 D CA 1.895 55.826 54.000 -0.116 0.000 0.834 158 D CB -0.437 40.286 40.800 -0.128 0.000 0.956 158 D HN 0.327 nan 8.370 nan 0.000 0.448 159 T N 1.468 115.975 114.554 -0.078 0.000 2.720 159 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 159 T C 2.250 176.931 174.700 -0.032 0.000 1.037 159 T CA 0.671 62.761 62.100 -0.016 0.000 1.144 159 T CB -0.223 68.637 68.868 -0.014 0.000 0.864 159 T HN 0.177 nan 8.240 nan 0.000 0.444 160 I N 1.238 121.769 120.570 -0.064 0.000 2.315 160 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 160 I C 2.897 178.990 176.117 -0.041 0.000 1.117 160 I CA 0.956 62.224 61.300 -0.052 0.000 1.404 160 I CB -0.468 37.513 38.000 -0.031 0.000 1.071 160 I HN 0.191 nan 8.210 nan 0.000 0.419 161 A N 1.669 124.469 122.820 -0.032 0.000 2.024 161 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 161 A C 2.160 179.743 177.584 -0.001 0.000 1.164 161 A CA 1.995 54.026 52.037 -0.009 0.000 0.643 161 A CB -0.448 18.550 19.000 -0.003 0.000 0.806 161 A HN 0.529 nan 8.150 nan 0.000 0.451 162 R N -1.051 119.444 120.500 -0.009 0.000 2.308 162 R HA 0.550 4.890 4.340 -0.001 0.000 0.202 162 R C 1.616 177.831 176.300 -0.142 0.000 0.898 162 R CA 1.038 57.114 56.100 -0.040 0.000 1.046 162 R CB -0.820 29.494 30.300 0.024 0.000 1.026 162 R HN 0.206 nan 8.270 nan 0.000 0.512 163 A N 1.691 124.452 122.820 -0.099 0.000 1.855 163 A HA 0.130 4.450 4.320 -0.001 0.000 0.213 163 A C 1.902 179.487 177.584 0.002 0.000 1.195 163 A CA 0.717 52.701 52.037 -0.089 0.000 0.610 163 A CB -0.398 18.558 19.000 -0.073 0.000 0.837 163 A HN 0.170 nan 8.150 nan 0.000 0.444 164 L N -0.114 121.090 121.223 -0.032 0.000 2.081 164 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 164 L C -0.354 176.552 176.870 0.061 0.000 1.080 164 L CA 2.260 57.088 54.840 -0.020 0.000 0.754 164 L CB -2.473 39.510 42.059 -0.126 0.000 0.893 164 L HN 0.220 nan 8.230 nan 0.000 0.433 165 P HA -0.239 nan 4.420 nan 0.000 0.214 165 P C 1.855 179.181 177.300 0.043 0.000 1.163 165 P CA 1.405 64.528 63.100 0.037 0.000 0.889 165 P CB -0.161 31.564 31.700 0.040 0.000 0.790 166 F N -0.621 119.270 119.950 -0.099 0.000 2.102 166 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 166 F C 2.354 178.067 175.800 -0.146 0.000 1.105 166 F CA 1.343 59.261 58.000 -0.137 0.000 1.239 166 F CB -0.884 38.000 39.000 -0.193 0.000 0.991 166 F HN -0.004 nan 8.300 nan 0.000 0.474 167 W N 2.085 123.318 121.300 -0.111 0.000 2.318 167 W HA -0.310 4.349 4.660 -0.001 0.000 0.313 167 W C 1.761 178.097 176.519 -0.306 0.000 1.221 167 W CA 2.200 59.401 57.345 -0.240 0.000 1.266 167 W CB -0.926 28.417 29.460 -0.196 0.000 1.150 167 W HN 0.109 nan 8.180 nan 0.000 0.496 168 N N 0.618 119.203 118.700 -0.192 0.000 2.047 168 N HA -0.186 4.554 4.740 -0.001 0.000 0.193 168 N C 2.124 177.430 175.510 -0.340 0.000 1.055 168 N CA 2.786 55.670 53.050 -0.277 0.000 0.847 168 N CB -1.204 37.249 38.487 -0.058 0.000 1.038 168 N HN 0.399 nan 8.380 nan 0.000 0.427 169 E N 2.058 122.102 120.200 -0.259 0.000 2.097 169 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 169 E C 1.754 178.128 176.600 -0.377 0.000 1.000 169 E CA 1.461 57.708 56.400 -0.256 0.000 0.804 169 E CB -0.380 29.220 29.700 -0.166 0.000 0.740 169 E HN 0.426 nan 8.360 nan 0.000 0.454 170 E N -1.008 118.801 120.200 -0.652 0.000 2.256 170 E HA 0.224 4.574 4.350 -0.001 0.000 0.198 170 E C 2.378 178.529 176.600 -0.749 0.000 0.908 170 E CA 0.521 56.468 56.400 -0.754 0.000 0.915 170 E CB 0.056 28.936 29.700 -1.367 0.000 0.890 170 E HN 0.620 nan 8.360 nan 0.000 0.484 171 I N 0.976 120.917 120.570 -1.048 0.000 2.206 171 I HA -0.155 4.014 4.170 -0.001 0.000 0.239 171 I C 2.447 178.091 176.117 -0.789 0.000 1.078 171 I CA 0.502 61.173 61.300 -1.048 0.000 1.367 171 I CB -0.413 36.899 38.000 -1.146 0.000 1.078 171 I HN -0.137 nan 8.210 nan 0.000 0.413 172 V N 1.852 121.190 119.914 -0.960 0.000 2.250 172 V HA -0.237 3.882 4.120 -0.001 0.000 0.253 172 V C -0.199 175.631 176.094 -0.440 0.000 1.065 172 V CA 2.527 64.377 62.300 -0.750 0.000 1.039 172 V CB -2.068 29.372 31.823 -0.639 0.000 0.647 172 V HN 0.292 nan 8.190 nan 0.000 0.446 173 P HA -0.197 nan 4.420 nan 0.000 0.216 173 P C 1.852 179.035 177.300 -0.196 0.000 1.157 173 P CA 1.489 64.457 63.100 -0.219 0.000 0.880 173 P CB -0.139 31.451 31.700 -0.184 0.000 0.791 174 Q N -0.655 119.034 119.800 -0.186 0.000 2.061 174 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 174 Q C 2.321 178.199 176.000 -0.202 0.000 0.984 174 Q CA 1.469 57.205 55.803 -0.112 0.000 0.846 174 Q CB -1.141 27.614 28.738 0.029 0.000 0.902 174 Q HN 0.370 nan 8.270 nan 0.000 0.421 175 I N 0.735 121.113 120.570 -0.321 0.000 2.208 175 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 175 I C 2.301 177.885 176.117 -0.888 0.000 1.097 175 I CA 1.285 62.268 61.300 -0.528 0.000 1.363 175 I CB -0.307 37.384 38.000 -0.515 0.000 1.051 175 I HN 0.176 nan 8.210 nan 0.000 0.413 176 K N 0.585 120.660 120.400 -0.542 0.000 2.209 176 K HA -0.184 4.135 4.320 -0.001 0.000 0.204 176 K C 1.467 178.009 176.600 -0.097 0.000 1.048 176 K CA 1.067 57.190 56.287 -0.274 0.000 0.940 176 K CB -0.094 32.361 32.500 -0.075 0.000 0.729 176 K HN 0.218 nan 8.250 nan 0.000 0.451 177 E N -0.287 119.835 120.200 -0.131 0.000 2.365 177 E HA 0.013 4.362 4.350 -0.001 0.000 0.188 177 E C 0.492 177.089 176.600 -0.005 0.000 1.102 177 E CA 0.210 56.592 56.400 -0.031 0.000 0.927 177 E CB 0.037 29.717 29.700 -0.032 0.000 1.073 177 E HN 0.429 nan 8.360 nan 0.000 0.467 178 G N 1.247 110.026 108.800 -0.036 0.000 2.166 178 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 178 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 178 G C 0.051 174.962 174.900 0.019 0.000 0.986 178 G CA 0.195 45.349 45.100 0.090 0.000 0.683 178 G HN 0.093 nan 8.290 nan 0.000 0.527 179 K N 0.479 120.849 120.400 -0.050 0.000 2.379 179 K HA 0.310 4.629 4.320 -0.001 0.000 0.284 179 K C 0.718 177.339 176.600 0.036 0.000 1.044 179 K CA -0.272 56.019 56.287 0.006 0.000 0.974 179 K CB 0.608 33.109 32.500 0.001 0.000 0.962 179 K HN 0.299 nan 8.250 nan 0.000 0.474 180 R N 1.447 122.011 120.500 0.106 0.000 2.248 180 R HA 0.167 4.507 4.340 -0.001 0.000 0.337 180 R C -0.115 176.375 176.300 0.317 0.000 1.085 180 R CA -0.234 55.982 56.100 0.193 0.000 0.934 180 R CB 0.292 30.681 30.300 0.147 0.000 1.034 180 R HN 0.215 nan 8.270 nan 0.000 0.465 181 V N 4.492 124.578 119.914 0.286 0.000 2.644 181 V HA 0.320 4.440 4.120 -0.001 0.000 0.295 181 V C -0.427 175.800 176.094 0.221 0.000 1.053 181 V CA -0.755 61.700 62.300 0.260 0.000 0.987 181 V CB 1.474 33.436 31.823 0.232 0.000 1.006 181 V HN 0.460 nan 8.190 nan 0.000 0.472 182 L N 6.267 127.463 121.223 -0.046 0.000 2.376 182 L HA 0.647 4.987 4.340 -0.001 0.000 0.275 182 L C -0.794 176.018 176.870 -0.096 0.000 0.987 182 L CA 0.051 54.666 54.840 -0.375 0.000 0.828 182 L CB 1.348 42.713 42.059 -1.156 0.000 1.249 182 L HN 0.539 nan 8.230 nan 0.000 0.409 183 I N 5.236 125.799 120.570 -0.010 0.000 2.382 183 I HA 0.631 4.800 4.170 -0.001 0.000 0.286 183 I C -0.098 176.001 176.117 -0.030 0.000 1.002 183 I CA -0.653 60.686 61.300 0.065 0.000 1.135 183 I CB 1.857 39.941 38.000 0.140 0.000 1.288 183 I HN 0.801 nan 8.210 nan 0.000 0.448 184 A N 5.603 128.385 122.820 -0.063 0.000 2.273 184 A HA 0.891 5.210 4.320 -0.001 0.000 0.320 184 A C -0.096 177.396 177.584 -0.153 0.000 1.358 184 A CA -0.128 51.836 52.037 -0.121 0.000 0.910 184 A CB 0.690 19.603 19.000 -0.146 0.000 1.159 184 A HN 0.857 nan 8.150 nan 0.000 0.526 185 A N 2.458 125.167 122.820 -0.185 0.000 4.015 185 A HA 0.878 5.197 4.320 -0.001 0.000 0.233 185 A C -0.417 176.904 177.584 -0.438 0.000 0.909 185 A CA -0.533 51.331 52.037 -0.288 0.000 0.683 185 A CB 0.646 19.596 19.000 -0.083 0.000 1.540 185 A HN 0.807 nan 8.150 nan 0.000 0.809 186 H N -1.301 117.779 119.070 0.017 0.000 2.676 186 H HA 0.433 4.988 4.556 -0.001 0.000 0.352 186 H C 1.465 176.761 175.328 -0.053 0.000 1.193 186 H CA -0.136 55.913 56.048 0.001 0.000 1.243 186 H CB 1.253 31.085 29.762 0.116 0.000 1.751 186 H HN 0.810 nan 8.280 nan 0.000 0.567 187 G N 0.801 109.630 108.800 0.049 0.000 2.553 187 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 187 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 187 G C 1.234 176.174 174.900 0.067 0.000 1.195 187 G CA 0.842 45.960 45.100 0.029 0.000 0.779 187 G HN 0.547 nan 8.290 nan 0.000 0.577 188 N N 0.889 119.651 118.700 0.104 0.000 2.188 188 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 188 N C 2.696 178.238 175.510 0.053 0.000 1.018 188 N CA 1.627 54.721 53.050 0.074 0.000 0.858 188 N CB -0.408 38.121 38.487 0.070 0.000 0.989 188 N HN 0.483 nan 8.380 nan 0.000 0.426 189 S N 1.243 116.990 115.700 0.078 0.000 2.368 189 S HA 0.006 4.475 4.470 -0.001 0.000 0.224 189 S C 2.186 176.793 174.600 0.010 0.000 1.029 189 S CA 0.525 58.750 58.200 0.042 0.000 0.988 189 S CB -0.729 62.514 63.200 0.072 0.000 0.838 189 S HN 0.186 nan 8.310 nan 0.000 0.462 190 L N 0.893 122.129 121.223 0.021 0.000 2.083 190 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 190 L C 3.146 180.011 176.870 -0.008 0.000 1.083 190 L CA 1.217 56.056 54.840 -0.001 0.000 0.752 190 L CB -0.432 41.626 42.059 -0.003 0.000 0.899 190 L HN 0.291 nan 8.230 nan 0.000 0.433 191 R N -0.185 120.323 120.500 0.013 0.000 2.091 191 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 191 R C 2.347 178.645 176.300 -0.005 0.000 1.136 191 R CA 1.366 57.480 56.100 0.023 0.000 0.959 191 R CB -0.723 29.605 30.300 0.047 0.000 0.856 191 R HN 0.464 nan 8.270 nan 0.000 0.437 192 G N 1.179 109.963 108.800 -0.026 0.000 2.491 192 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 192 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 192 G C 1.273 176.077 174.900 -0.160 0.000 1.180 192 G CA 0.909 45.971 45.100 -0.063 0.000 0.774 192 G HN 0.112 nan 8.290 nan 0.000 0.562 193 I N 0.490 120.922 120.570 -0.230 0.000 2.142 193 I HA -0.141 4.029 4.170 -0.001 0.000 0.240 193 I C 2.958 178.858 176.117 -0.361 0.000 1.078 193 I CA 0.641 61.668 61.300 -0.455 0.000 1.343 193 I CB -0.679 37.084 38.000 -0.395 0.000 1.046 193 I HN 0.049 nan 8.210 nan 0.000 0.405 194 V N 0.658 120.465 119.914 -0.179 0.000 2.255 194 V HA -0.372 3.747 4.120 -0.001 0.000 0.247 194 V C 2.546 178.597 176.094 -0.072 0.000 1.051 194 V CA 2.283 64.531 62.300 -0.086 0.000 1.018 194 V CB -0.826 31.041 31.823 0.075 0.000 0.641 194 V HN 0.456 nan 8.190 nan 0.000 0.445 195 K N -0.606 119.771 120.400 -0.037 0.000 2.074 195 K HA -0.306 4.013 4.320 -0.001 0.000 0.209 195 K C 2.225 178.795 176.600 -0.049 0.000 1.048 195 K CA 2.305 58.583 56.287 -0.015 0.000 0.926 195 K CB -0.294 32.225 32.500 0.033 0.000 0.713 195 K HN 0.674 nan 8.250 nan 0.000 0.444 196 H N 0.352 119.301 119.070 -0.202 0.000 2.326 196 H HA -0.027 4.528 4.556 -0.001 0.000 0.301 196 H C 1.906 177.104 175.328 -0.217 0.000 1.081 196 H CA 1.952 57.858 56.048 -0.236 0.000 1.334 196 H CB -0.148 29.367 29.762 -0.412 0.000 1.385 196 H HN 0.127 nan 8.280 nan 0.000 0.504 197 L N 0.067 121.099 121.223 -0.318 0.000 2.017 197 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 197 L C 2.030 178.790 176.870 -0.182 0.000 1.073 197 L CA 1.865 56.520 54.840 -0.308 0.000 0.745 197 L CB -0.315 41.465 42.059 -0.465 0.000 0.894 197 L HN 0.438 nan 8.230 nan 0.000 0.432 198 E N -0.390 119.747 120.200 -0.105 0.000 2.489 198 E HA 0.053 4.402 4.350 -0.001 0.000 0.193 198 E C 1.042 177.613 176.600 -0.048 0.000 1.057 198 E CA 0.407 56.795 56.400 -0.019 0.000 0.866 198 E CB 0.219 29.955 29.700 0.061 0.000 0.916 198 E HN 0.532 nan 8.360 nan 0.000 0.500 199 G N 2.358 111.099 108.800 -0.099 0.000 2.356 199 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.296 199 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.296 199 G C 0.166 175.034 174.900 -0.053 0.000 1.022 199 G CA 0.173 45.220 45.100 -0.088 0.000 0.961 199 G HN 0.157 nan 8.290 nan 0.000 0.510 200 L N 0.487 121.686 121.223 -0.040 0.000 2.452 200 L HA 0.443 4.782 4.340 -0.001 0.000 0.267 200 L C 1.569 178.403 176.870 -0.060 0.000 1.188 200 L CA -0.060 54.761 54.840 -0.031 0.000 0.821 200 L CB 0.820 42.875 42.059 -0.007 0.000 1.102 200 L HN 0.493 nan 8.230 nan 0.000 0.470 201 S N 0.305 115.965 115.700 -0.067 0.000 2.624 201 S HA 0.105 4.575 4.470 -0.001 0.000 0.263 201 S C 0.772 175.272 174.600 -0.165 0.000 1.287 201 S CA -0.631 57.503 58.200 -0.111 0.000 0.990 201 S CB 0.967 64.117 63.200 -0.084 0.000 0.950 201 S HN 0.673 nan 8.310 nan 0.000 0.561 202 E N 0.492 120.517 120.200 -0.292 0.000 2.077 202 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 202 E C 1.937 178.444 176.600 -0.154 0.000 0.989 202 E CA 1.254 57.384 56.400 -0.450 0.000 0.800 202 E CB -0.201 29.068 29.700 -0.719 0.000 0.746 202 E HN 0.858 nan 8.360 nan 0.000 0.452 203 E N 0.921 121.061 120.200 -0.101 0.000 2.033 203 E HA -0.247 4.102 4.350 -0.001 0.000 0.199 203 E C 2.146 178.743 176.600 -0.006 0.000 1.011 203 E CA 1.206 57.587 56.400 -0.031 0.000 0.815 203 E CB -0.127 29.555 29.700 -0.029 0.000 0.755 203 E HN 0.217 nan 8.360 nan 0.000 0.451 204 A N 0.704 123.515 122.820 -0.015 0.000 1.978 204 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 204 A C 2.095 179.694 177.584 0.026 0.000 1.170 204 A CA 1.344 53.384 52.037 0.006 0.000 0.636 204 A CB -0.471 18.528 19.000 -0.002 0.000 0.810 204 A HN 0.422 nan 8.150 nan 0.000 0.448 205 I N -1.318 119.269 120.570 0.028 0.000 2.928 205 I HA -0.045 4.125 4.170 -0.001 0.000 0.266 205 I C 1.799 177.972 176.117 0.092 0.000 1.234 205 I CA 0.892 62.231 61.300 0.065 0.000 1.483 205 I CB -0.108 37.943 38.000 0.085 0.000 1.097 205 I HN 0.179 nan 8.210 nan 0.000 0.455 206 M N -0.478 119.177 119.600 0.090 0.000 2.506 206 M HA 0.036 4.515 4.480 -0.001 0.000 0.260 206 M C 1.552 177.900 176.300 0.079 0.000 1.104 206 M CA 1.026 56.387 55.300 0.102 0.000 1.112 206 M CB -0.705 31.959 32.600 0.106 0.000 1.401 206 M HN 0.301 nan 8.290 nan 0.000 0.473 207 E N -0.252 119.986 120.200 0.063 0.000 2.431 207 E HA 0.089 4.439 4.350 -0.001 0.000 0.200 207 E C 0.241 176.877 176.600 0.059 0.000 0.995 207 E CA -0.213 56.221 56.400 0.056 0.000 0.915 207 E CB 0.495 30.221 29.700 0.043 0.000 0.930 207 E HN 0.160 nan 8.360 nan 0.000 0.496 208 L N 2.137 123.398 121.223 0.063 0.000 2.410 208 L HA 0.166 4.506 4.340 -0.001 0.000 0.273 208 L C -0.932 175.978 176.870 0.067 0.000 1.144 208 L CA 0.347 55.228 54.840 0.067 0.000 0.863 208 L CB 0.323 42.425 42.059 0.072 0.000 1.140 208 L HN -0.192 nan 8.230 nan 0.000 0.463 209 N N 4.527 123.264 118.700 0.062 0.000 2.576 209 N HA 0.422 5.162 4.740 -0.001 0.000 0.269 209 N C -1.216 174.311 175.510 0.028 0.000 1.058 209 N CA -0.401 52.677 53.050 0.047 0.000 0.860 209 N CB 1.036 39.550 38.487 0.046 0.000 1.249 209 N HN 0.561 nan 8.380 nan 0.000 0.525 210 L N 2.640 123.868 121.223 0.008 0.000 2.485 210 L HA 0.291 4.630 4.340 -0.001 0.000 0.275 210 L C -1.726 175.077 176.870 -0.112 0.000 1.207 210 L CA -1.365 53.448 54.840 -0.045 0.000 0.855 210 L CB 0.006 42.039 42.059 -0.044 0.000 1.114 210 L HN 0.253 nan 8.230 nan 0.000 0.485 211 P HA 0.104 nan 4.420 nan 0.000 0.272 211 P C -0.608 176.562 177.300 -0.217 0.000 1.223 211 P CA -0.419 62.538 63.100 -0.238 0.000 0.784 211 P CB 0.595 32.033 31.700 -0.437 0.000 0.923 212 T N -2.145 112.313 114.554 -0.159 0.000 2.907 212 T HA 0.494 4.843 4.350 -0.001 0.000 0.284 212 T C 1.153 175.775 174.700 -0.129 0.000 1.004 212 T CA 0.001 62.012 62.100 -0.148 0.000 1.063 212 T CB 0.963 69.768 68.868 -0.105 0.000 0.992 212 T HN 0.771 nan 8.240 nan 0.000 0.483 213 G N 1.849 110.577 108.800 -0.122 0.000 2.196 213 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.268 213 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.268 213 G C 0.113 174.949 174.900 -0.106 0.000 0.975 213 G CA 0.421 45.466 45.100 -0.092 0.000 0.648 213 G HN 0.921 nan 8.290 nan 0.000 0.538 214 I N 1.746 122.219 120.570 -0.161 0.000 2.336 214 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 214 I C -2.163 173.844 176.117 -0.183 0.000 0.991 214 I CA -2.494 58.699 61.300 -0.179 0.000 1.227 214 I CB 1.798 39.628 38.000 -0.283 0.000 1.366 214 I HN -0.186 nan 8.210 nan 0.000 0.466 215 P HA 0.153 nan 4.420 nan 0.000 0.266 215 P C -0.670 176.598 177.300 -0.052 0.000 1.215 215 P CA 0.301 63.348 63.100 -0.088 0.000 0.763 215 P CB 0.269 31.909 31.700 -0.101 0.000 0.806 216 I N 4.007 124.565 120.570 -0.021 0.000 2.312 216 I HA 0.207 4.377 4.170 -0.001 0.000 0.290 216 I C -0.116 176.065 176.117 0.108 0.000 1.008 216 I CA -0.834 60.505 61.300 0.066 0.000 1.226 216 I CB 1.341 39.373 38.000 0.053 0.000 1.371 216 I HN -0.016 nan 8.210 nan 0.000 0.468 217 V N 7.216 127.183 119.914 0.088 0.000 2.394 217 V HA 0.345 4.464 4.120 -0.001 0.000 0.282 217 V C -0.720 175.398 176.094 0.041 0.000 1.031 217 V CA -0.623 61.750 62.300 0.121 0.000 0.881 217 V CB 1.178 33.084 31.823 0.138 0.000 0.982 217 V HN 0.428 nan 8.190 nan 0.000 0.451 218 Y N 2.075 122.483 120.300 0.180 0.000 2.429 218 Y HA 0.495 5.045 4.550 -0.001 0.000 0.342 218 Y C 0.405 176.409 175.900 0.173 0.000 1.004 218 Y CA -0.610 57.587 58.100 0.161 0.000 1.075 218 Y CB 2.131 40.690 38.460 0.165 0.000 1.214 218 Y HN 0.589 nan 8.280 nan 0.000 0.455 219 E N 4.591 124.977 120.200 0.311 0.000 2.145 219 E HA 0.419 4.768 4.350 -0.001 0.000 0.262 219 E C -1.343 175.395 176.600 0.230 0.000 0.883 219 E CA -0.400 56.139 56.400 0.232 0.000 0.748 219 E CB 1.223 31.012 29.700 0.148 0.000 1.140 219 E HN 0.466 nan 8.360 nan 0.000 0.417 220 L N 2.586 123.954 121.223 0.242 0.000 2.334 220 L HA 0.408 4.748 4.340 -0.001 0.000 0.275 220 L C 0.283 177.229 176.870 0.127 0.000 1.036 220 L CA -1.113 53.855 54.840 0.213 0.000 0.807 220 L CB 0.941 43.168 42.059 0.281 0.000 1.231 220 L HN 0.524 nan 8.230 nan 0.000 0.438 221 D N 0.661 121.107 120.400 0.076 0.000 2.478 221 D HA 0.240 4.879 4.640 -0.001 0.000 0.269 221 D C 1.046 177.312 176.300 -0.058 0.000 1.232 221 D CA -0.222 53.770 54.000 -0.012 0.000 1.059 221 D CB 0.544 41.345 40.800 0.002 0.000 1.104 221 D HN 0.445 nan 8.370 nan 0.000 0.566 222 K N -0.392 119.937 120.400 -0.120 0.000 2.444 222 K HA -0.137 4.183 4.320 -0.001 0.000 0.200 222 K C 0.908 177.522 176.600 0.022 0.000 1.045 222 K CA 1.510 57.722 56.287 -0.125 0.000 0.934 222 K CB -1.059 31.386 32.500 -0.091 0.000 0.756 222 K HN 0.537 nan 8.250 nan 0.000 0.477 223 N N 0.230 118.963 118.700 0.054 0.000 2.401 223 N HA 0.211 4.950 4.740 -0.001 0.000 0.264 223 N C -0.649 174.941 175.510 0.133 0.000 1.238 223 N CA -0.171 52.932 53.050 0.089 0.000 0.889 223 N CB 0.397 38.916 38.487 0.054 0.000 1.196 223 N HN 0.341 nan 8.380 nan 0.000 0.511 224 L N -0.150 121.194 121.223 0.201 0.000 3.823 224 L HA -0.307 4.033 4.340 -0.001 0.000 0.525 224 L C 0.173 177.144 176.870 0.169 0.000 1.247 224 L CA 0.769 55.754 54.840 0.242 0.000 0.776 224 L CB -1.913 40.309 42.059 0.272 0.000 1.443 224 L HN 0.360 nan 8.230 nan 0.000 0.831 225 K N 0.523 121.000 120.400 0.128 0.000 2.507 225 K HA 0.774 5.093 4.320 -0.001 0.000 0.251 225 K C -2.646 174.016 176.600 0.104 0.000 0.943 225 K CA -1.612 54.721 56.287 0.077 0.000 0.794 225 K CB 1.666 34.194 32.500 0.046 0.000 1.188 225 K HN -0.097 nan 8.250 nan 0.000 0.428 226 P HA 0.108 nan 4.420 nan 0.000 0.267 226 P C -0.030 177.345 177.300 0.125 0.000 1.195 226 P CA 0.065 63.284 63.100 0.199 0.000 0.773 226 P CB 0.405 32.261 31.700 0.260 0.000 0.837 227 I N -0.910 119.731 120.570 0.119 0.000 4.102 227 I HA 0.289 4.458 4.170 -0.001 0.000 0.325 227 I C 0.765 176.913 176.117 0.052 0.000 1.471 227 I CA 0.136 61.479 61.300 0.071 0.000 1.133 227 I CB 0.167 38.205 38.000 0.062 0.000 1.184 227 I HN 0.338 nan 8.210 nan 0.000 0.451 228 K N 1.902 122.337 120.400 0.058 0.000 2.960 228 K HA 0.499 4.818 4.320 -0.001 0.000 0.296 228 K C -3.071 173.532 176.600 0.005 0.000 1.092 228 K CA -0.931 55.368 56.287 0.021 0.000 0.847 228 K CB -0.583 31.921 32.500 0.007 0.000 1.458 228 K HN -0.137 nan 8.250 nan 0.000 0.359 229 P HA 0.315 nan 4.420 nan 0.000 0.270 229 P C 0.205 177.395 177.300 -0.183 0.000 1.223 229 P CA -0.387 62.664 63.100 -0.082 0.000 0.785 229 P CB 0.091 31.736 31.700 -0.092 0.000 0.923 230 M N -0.699 118.719 119.600 -0.302 0.000 2.248 230 M HA 0.382 4.862 4.480 -0.001 0.000 0.345 230 M C 0.161 176.263 176.300 -0.330 0.000 1.243 230 M CA 0.255 55.282 55.300 -0.454 0.000 1.090 230 M CB -0.459 31.836 32.600 -0.507 0.000 1.683 230 M HN 0.418 nan 8.290 nan 0.000 0.450 231 Q N 3.883 123.557 119.800 -0.211 0.000 2.241 231 Q HA 0.749 5.089 4.340 -0.001 0.000 0.262 231 Q C -1.627 174.434 176.000 0.100 0.000 1.014 231 Q CA -0.717 54.962 55.803 -0.208 0.000 0.885 231 Q CB 1.690 30.377 28.738 -0.084 0.000 1.311 231 Q HN 0.798 nan 8.270 nan 0.000 0.461 232 F N 0.399 120.318 119.950 -0.052 0.000 2.508 232 F HA 0.575 5.102 4.527 -0.001 0.000 0.325 232 F C 0.049 175.829 175.800 -0.033 0.000 1.090 232 F CA -1.061 56.910 58.000 -0.047 0.000 0.945 232 F CB 1.903 40.881 39.000 -0.038 0.000 1.156 232 F HN 0.399 nan 8.300 nan 0.000 0.463 233 L N 2.849 124.156 121.223 0.141 0.000 2.265 233 L HA 0.764 5.103 4.340 -0.001 0.000 0.288 233 L C 0.215 177.122 176.870 0.062 0.000 1.058 233 L CA -0.181 54.697 54.840 0.064 0.000 0.809 233 L CB 0.987 43.027 42.059 -0.032 0.000 1.179 233 L HN 0.871 nan 8.230 nan 0.000 0.429 234 G N 1.813 110.654 108.800 0.069 0.000 2.338 234 G HA2 0.247 4.206 3.960 -0.001 0.000 0.295 234 G HA3 0.247 4.206 3.960 -0.001 0.000 0.295 234 G C -1.814 173.120 174.900 0.055 0.000 1.461 234 G CA -0.916 44.219 45.100 0.057 0.000 0.817 234 G HN 0.604 nan 8.290 nan 0.000 0.556 235 D N -0.527 119.900 120.400 0.045 0.000 2.362 235 D HA 0.419 5.059 4.640 -0.001 0.000 0.238 235 D C 1.595 177.919 176.300 0.040 0.000 1.212 235 D CA 0.705 54.729 54.000 0.039 0.000 0.902 235 D CB 0.277 41.097 40.800 0.033 0.000 1.180 235 D HN 0.889 nan 8.370 nan 0.000 0.445 236 E N 0.466 120.685 120.200 0.033 0.000 2.113 236 E HA -0.312 4.037 4.350 -0.001 0.000 0.210 236 E C 2.151 178.771 176.600 0.033 0.000 1.040 236 E CA 3.331 59.748 56.400 0.029 0.000 0.847 236 E CB -1.873 27.840 29.700 0.022 0.000 0.755 236 E HN 0.778 nan 8.360 nan 0.000 0.459 237 E N 0.220 120.439 120.200 0.031 0.000 2.012 237 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 237 E C 2.483 179.107 176.600 0.040 0.000 1.007 237 E CA 2.474 58.892 56.400 0.031 0.000 0.816 237 E CB -1.638 28.078 29.700 0.026 0.000 0.762 237 E HN 0.702 nan 8.360 nan 0.000 0.451 238 T N 0.290 114.870 114.554 0.042 0.000 2.674 238 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 238 T C 2.120 176.869 174.700 0.083 0.000 1.039 238 T CA 1.629 63.758 62.100 0.049 0.000 1.150 238 T CB -0.819 68.072 68.868 0.038 0.000 0.864 238 T HN 0.283 nan 8.240 nan 0.000 0.427 239 V N 1.908 121.878 119.914 0.093 0.000 2.546 239 V HA -0.225 3.894 4.120 -0.001 0.000 0.254 239 V C 2.863 179.036 176.094 0.131 0.000 1.076 239 V CA 2.625 65.010 62.300 0.141 0.000 1.087 239 V CB -0.786 31.093 31.823 0.094 0.000 0.674 239 V HN 0.635 nan 8.190 nan 0.000 0.470 240 R N -0.478 120.071 120.500 0.082 0.000 2.156 240 R HA 0.164 4.504 4.340 -0.001 0.000 0.207 240 R C 2.301 178.645 176.300 0.073 0.000 1.040 240 R CA 1.501 57.635 56.100 0.057 0.000 1.013 240 R CB -1.149 29.170 30.300 0.032 0.000 0.931 240 R HN 0.627 nan 8.270 nan 0.000 0.465 241 K N 0.489 120.935 120.400 0.076 0.000 2.147 241 K HA 0.295 4.614 4.320 -0.001 0.000 0.205 241 K C 2.461 179.118 176.600 0.095 0.000 1.049 241 K CA 1.587 57.915 56.287 0.067 0.000 0.936 241 K CB -0.904 31.626 32.500 0.049 0.000 0.722 241 K HN 0.730 nan 8.250 nan 0.000 0.446 242 A N -0.097 122.815 122.820 0.154 0.000 2.119 242 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 242 A C 2.301 180.101 177.584 0.359 0.000 1.152 242 A CA 1.156 53.324 52.037 0.219 0.000 0.708 242 A CB -0.248 18.863 19.000 0.185 0.000 0.805 242 A HN 0.457 nan 8.150 nan 0.000 0.460 243 M N 0.180 119.917 119.600 0.229 0.000 2.100 243 M HA 0.067 4.546 4.480 -0.001 0.000 0.254 243 M C 1.650 177.989 176.300 0.066 0.000 1.106 243 M CA 1.410 56.762 55.300 0.087 0.000 1.127 243 M CB -1.450 31.144 32.600 -0.011 0.000 1.263 243 M HN 0.516 nan 8.290 nan 0.000 0.427 244 E N 0.000 120.227 120.200 0.045 0.000 2.725 244 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 244 E CA 0.000 56.420 56.400 0.034 0.000 0.976 244 E CB 0.000 29.714 29.700 0.024 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440