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 1lvo_1_D DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGVN DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 G N 0.071 108.870 108.800 -0.002 0.000 2.393 2 G HA2 0.335 4.295 3.960 0.000 0.000 0.151 2 G HA3 0.335 4.295 3.960 0.000 0.000 0.151 2 G C -0.485 174.391 174.900 -0.040 0.000 1.696 2 G CA 0.696 45.790 45.100 -0.010 0.000 1.004 2 G HN 0.716 nan 8.290 nan 0.000 0.430 3 L N -0.356 120.840 121.223 -0.044 0.000 2.381 3 L HA 0.722 5.062 4.340 0.000 0.000 0.274 3 L C -0.161 176.682 176.870 -0.044 0.000 0.988 3 L CA -0.826 53.921 54.840 -0.155 0.000 0.824 3 L CB 1.938 43.777 42.059 -0.366 0.000 1.263 3 L HN 0.730 nan 8.230 nan 0.000 0.410 4 R N 3.299 123.840 120.500 0.070 0.000 2.673 4 R HA 0.548 4.888 4.340 0.000 0.000 0.281 4 R C -1.129 175.444 176.300 0.454 0.000 0.991 4 R CA -0.940 55.318 56.100 0.265 0.000 0.896 4 R CB 1.436 31.826 30.300 0.149 0.000 1.201 4 R HN 0.382 nan 8.270 nan 0.000 0.457 5 K N 3.550 124.234 120.400 0.473 0.000 2.401 5 K HA 0.187 4.507 4.320 0.000 0.000 0.278 5 K C -0.351 176.341 176.600 0.153 0.000 1.018 5 K CA 0.412 56.850 56.287 0.252 0.000 0.981 5 K CB 0.704 33.219 32.500 0.025 0.000 0.933 5 K HN 0.657 nan 8.250 nan 0.000 0.477 6 M N 1.020 120.687 119.600 0.111 0.000 2.691 6 M HA 0.537 5.017 4.480 0.000 0.000 0.293 6 M C -0.637 175.681 176.300 0.030 0.000 1.259 6 M CA -1.073 54.274 55.300 0.077 0.000 0.827 6 M CB 2.331 34.984 32.600 0.087 0.000 1.753 6 M HN 0.543 nan 8.290 nan 0.000 0.465 7 A N 0.741 123.579 122.820 0.032 0.000 2.384 7 A HA 0.684 5.004 4.320 0.000 0.000 0.312 7 A C -1.132 176.478 177.584 0.043 0.000 1.113 7 A CA -0.715 51.321 52.037 -0.002 0.000 0.779 7 A CB 1.335 20.335 19.000 0.001 0.000 1.307 7 A HN 0.804 nan 8.150 nan 0.000 0.436 8 Q N 0.863 120.691 119.800 0.047 0.000 2.354 8 Q HA 0.326 4.666 4.340 0.000 0.000 0.244 8 Q C -2.200 173.918 176.000 0.196 0.000 0.969 8 Q CA -1.504 54.370 55.803 0.118 0.000 0.885 8 Q CB 0.122 28.944 28.738 0.139 0.000 1.241 8 Q HN 0.455 nan 8.270 nan 0.000 0.461 9 P HA -0.103 nan 4.420 nan 0.000 0.266 9 P C -0.154 177.216 177.300 0.117 0.000 1.193 9 P CA 0.357 63.524 63.100 0.113 0.000 0.770 9 P CB 0.537 32.274 31.700 0.061 0.000 0.836 10 S N -0.123 115.614 115.700 0.062 0.000 2.554 10 S HA 0.139 4.609 4.470 0.000 0.000 0.226 10 S C 1.963 176.503 174.600 -0.100 0.000 0.980 10 S CA 0.214 58.381 58.200 -0.055 0.000 0.939 10 S CB -0.662 62.567 63.200 0.048 0.000 0.832 10 S HN 0.506 nan 8.310 nan 0.000 0.486 11 G N 2.943 111.710 108.800 -0.054 0.000 2.503 11 G HA2 -0.181 3.779 3.960 0.000 0.000 0.221 11 G HA3 -0.181 3.779 3.960 0.000 0.000 0.221 11 G C 1.239 176.096 174.900 -0.072 0.000 1.131 11 G CA 1.189 46.261 45.100 -0.047 0.000 0.756 11 G HN 0.553 nan 8.290 nan 0.000 0.572 12 L N 0.032 121.187 121.223 -0.114 0.000 2.240 12 L HA 0.027 4.367 4.340 0.000 0.000 0.211 12 L C 2.747 179.555 176.870 -0.102 0.000 1.106 12 L CA 0.115 54.888 54.840 -0.112 0.000 0.793 12 L CB -0.141 41.833 42.059 -0.142 0.000 0.927 12 L HN 0.111 nan 8.230 nan 0.000 0.446 13 V N -0.693 119.125 119.914 -0.160 0.000 2.599 13 V HA -0.115 4.005 4.120 0.000 0.000 0.245 13 V C 2.196 178.280 176.094 -0.017 0.000 1.046 13 V CA 0.979 63.235 62.300 -0.073 0.000 1.065 13 V CB -0.289 31.408 31.823 -0.210 0.000 0.703 13 V HN 0.363 nan 8.190 nan 0.000 0.464 14 E N 1.130 121.314 120.200 -0.026 0.000 2.065 14 E HA -0.211 4.139 4.350 0.000 0.000 0.201 14 E C -0.471 176.143 176.600 0.024 0.000 1.016 14 E CA 1.988 58.397 56.400 0.014 0.000 0.818 14 E CB -1.134 28.574 29.700 0.014 0.000 0.749 14 E HN 0.547 nan 8.360 nan 0.000 0.453 15 P HA -0.064 nan 4.420 nan 0.000 0.239 15 P C 0.338 177.644 177.300 0.009 0.000 1.184 15 P CA 0.935 64.037 63.100 0.003 0.000 0.760 15 P CB 0.016 31.694 31.700 -0.036 0.000 0.884 16 C N -0.747 118.558 119.300 0.008 0.000 2.906 16 C HA 0.255 4.715 4.460 0.000 0.000 0.274 16 C C 1.100 176.149 174.990 0.099 0.000 1.257 16 C CA -0.428 58.599 59.018 0.015 0.000 1.695 16 C CB -0.731 26.966 27.740 -0.072 0.000 1.958 16 C HN 0.091 nan 8.230 nan 0.000 0.619 17 I N 2.922 123.549 120.570 0.094 0.000 2.371 17 I HA 0.341 4.511 4.170 0.000 0.000 0.290 17 I C 0.245 176.421 176.117 0.097 0.000 1.028 17 I CA 0.307 61.662 61.300 0.092 0.000 1.345 17 I CB 0.414 38.466 38.000 0.087 0.000 1.407 17 I HN 0.047 nan 8.210 nan 0.000 0.501 18 V N 4.565 124.514 119.914 0.058 0.000 3.040 18 V HA 0.637 4.757 4.120 0.000 0.000 0.312 18 V C -0.148 175.918 176.094 -0.047 0.000 1.115 18 V CA -1.261 61.031 62.300 -0.014 0.000 0.998 18 V CB 2.187 33.958 31.823 -0.086 0.000 1.042 18 V HN 0.806 nan 8.190 nan 0.000 0.433 19 R N 1.532 121.980 120.500 -0.086 0.000 2.254 19 R HA 0.709 5.049 4.340 0.000 0.000 0.318 19 R C -1.636 174.616 176.300 -0.080 0.000 1.031 19 R CA -0.323 55.733 56.100 -0.074 0.000 0.905 19 R CB 1.467 31.719 30.300 -0.080 0.000 1.050 19 R HN 0.721 nan 8.270 nan 0.000 0.456 20 V N 3.745 123.633 119.914 -0.044 0.000 2.376 20 V HA 0.286 4.406 4.120 0.000 0.000 0.287 20 V C -0.512 175.625 176.094 0.072 0.000 1.015 20 V CA -0.486 61.809 62.300 -0.008 0.000 0.834 20 V CB 1.529 33.322 31.823 -0.049 0.000 1.001 20 V HN 0.797 nan 8.190 nan 0.000 0.428 21 S N 4.205 119.991 115.700 0.143 0.000 2.500 21 S HA 0.811 5.281 4.470 0.000 0.000 0.301 21 S C -1.656 173.125 174.600 0.302 0.000 1.092 21 S CA -0.422 57.882 58.200 0.173 0.000 1.030 21 S CB 1.206 64.473 63.200 0.112 0.000 1.031 21 S HN 0.633 nan 8.310 nan 0.000 0.483 22 Y N 3.073 123.430 120.300 0.094 0.000 2.401 22 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 22 Y C 0.452 176.340 175.900 -0.020 0.000 1.071 22 Y CA 0.473 58.579 58.100 0.010 0.000 1.049 22 Y CB 1.054 39.518 38.460 0.008 0.000 1.239 22 Y HN 1.004 nan 8.280 nan 0.000 0.437 23 G N 4.510 112.949 108.800 -0.602 0.000 2.622 23 G HA2 -0.394 3.566 3.960 0.000 0.000 0.307 23 G HA3 -0.394 3.566 3.960 0.000 0.000 0.307 23 G C 0.553 175.371 174.900 -0.137 0.000 1.226 23 G CA 0.680 45.552 45.100 -0.380 0.000 0.997 23 G HN 0.727 nan 8.290 nan 0.000 0.551 24 N N 2.358 121.020 118.700 -0.062 0.000 2.336 24 N HA 0.036 4.776 4.740 0.000 0.000 0.189 24 N C -0.022 175.502 175.510 0.023 0.000 1.113 24 N CA 0.289 53.330 53.050 -0.016 0.000 0.858 24 N CB -0.086 38.395 38.487 -0.010 0.000 0.970 24 N HN 0.442 nan 8.380 nan 0.000 0.471 25 N N 0.865 119.598 118.700 0.055 0.000 2.426 25 N HA 0.222 4.962 4.740 0.000 0.000 0.275 25 N C -0.584 174.975 175.510 0.082 0.000 1.019 25 N CA -0.160 52.945 53.050 0.092 0.000 0.941 25 N CB 2.330 40.913 38.487 0.160 0.000 1.123 25 N HN -0.234 nan 8.380 nan 0.000 0.486 26 V N 3.506 123.443 119.914 0.039 0.000 2.409 26 V HA 0.474 4.594 4.120 0.000 0.000 0.290 26 V C -0.123 175.942 176.094 -0.048 0.000 1.017 26 V CA -0.780 61.520 62.300 0.001 0.000 0.841 26 V CB 0.668 32.474 31.823 -0.029 0.000 1.003 26 V HN 0.500 nan 8.190 nan 0.000 0.426 27 L N 2.741 123.942 121.223 -0.037 0.000 2.205 27 L HA 0.795 5.135 4.340 0.000 0.000 0.242 27 L C -0.385 176.451 176.870 -0.058 0.000 1.115 27 L CA -0.844 53.957 54.840 -0.065 0.000 0.987 27 L CB 1.141 43.161 42.059 -0.064 0.000 1.568 27 L HN 0.336 nan 8.230 nan 0.000 0.450 28 N N -0.882 117.791 118.700 -0.045 0.000 2.404 28 N HA 0.760 5.500 4.740 0.000 0.000 0.297 28 N C -0.811 174.679 175.510 -0.032 0.000 1.163 28 N CA -0.215 52.824 53.050 -0.017 0.000 0.864 28 N CB 2.133 40.644 38.487 0.040 0.000 1.247 28 N HN 0.984 nan 8.380 nan 0.000 0.510 29 G N -0.197 108.592 108.800 -0.019 0.000 2.694 29 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 29 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 29 G C -1.730 173.180 174.900 0.017 0.000 1.386 29 G CA -0.422 44.664 45.100 -0.024 0.000 0.872 29 G HN 0.344 nan 8.290 nan 0.000 0.475 30 L N 0.886 122.121 121.223 0.020 0.000 2.277 30 L HA 0.585 4.925 4.340 0.000 0.000 0.284 30 L C -1.145 175.745 176.870 0.033 0.000 1.028 30 L CA -1.024 53.808 54.840 -0.014 0.000 0.835 30 L CB 0.866 42.864 42.059 -0.103 0.000 1.215 30 L HN 0.559 nan 8.230 nan 0.000 0.425 31 W N 7.945 129.159 121.300 -0.143 0.000 2.433 31 W HA 0.467 5.127 4.660 0.000 0.000 0.331 31 W C -1.545 174.893 176.519 -0.135 0.000 1.110 31 W CA -1.222 56.051 57.345 -0.119 0.000 1.450 31 W CB 0.299 29.706 29.460 -0.087 0.000 1.348 31 W HN 0.350 nan 8.180 nan 0.000 0.415 32 L N 8.588 129.816 121.223 0.009 0.000 2.318 32 L HA 0.558 4.898 4.340 0.000 0.000 0.277 32 L C 1.083 177.931 176.870 -0.037 0.000 1.008 32 L CA -0.114 54.648 54.840 -0.130 0.000 0.846 32 L CB 0.747 42.715 42.059 -0.153 0.000 1.220 32 L HN 0.779 nan 8.230 nan 0.000 0.423 33 G N 3.325 112.027 108.800 -0.163 0.000 2.536 33 G HA2 -0.336 3.624 3.960 0.000 0.000 0.280 33 G HA3 -0.336 3.624 3.960 0.000 0.000 0.280 33 G C 0.318 175.273 174.900 0.092 0.000 1.152 33 G CA 0.376 45.443 45.100 -0.056 0.000 0.970 33 G HN 0.826 nan 8.290 nan 0.000 0.549 34 D N 1.851 122.349 120.400 0.163 0.000 2.368 34 D HA 0.216 4.856 4.640 0.000 0.000 0.218 34 D C 0.524 176.939 176.300 0.192 0.000 1.112 34 D CA 0.700 54.842 54.000 0.236 0.000 0.834 34 D CB 0.026 40.904 40.800 0.129 0.000 0.953 34 D HN 0.745 nan 8.370 nan 0.000 0.505 35 E N -0.294 120.031 120.200 0.208 0.000 2.263 35 E HA 0.599 4.949 4.350 0.000 0.000 0.264 35 E C -0.872 175.821 176.600 0.154 0.000 0.923 35 E CA -1.254 55.213 56.400 0.111 0.000 0.802 35 E CB 3.056 32.795 29.700 0.065 0.000 1.228 35 E HN -0.156 nan 8.360 nan 0.000 0.417 36 V N 2.569 122.487 119.914 0.008 0.000 2.577 36 V HA 0.414 4.534 4.120 0.000 0.000 0.303 36 V C -0.493 175.562 176.094 -0.064 0.000 1.042 36 V CA -0.613 61.669 62.300 -0.029 0.000 0.872 36 V CB 1.448 33.173 31.823 -0.163 0.000 0.998 36 V HN 0.544 nan 8.190 nan 0.000 0.423 37 I N 4.777 125.331 120.570 -0.026 0.000 2.493 37 I HA 0.810 4.980 4.170 0.000 0.000 0.298 37 I C -0.075 176.013 176.117 -0.048 0.000 0.998 37 I CA -0.439 60.847 61.300 -0.024 0.000 1.137 37 I CB 1.837 39.879 38.000 0.069 0.000 1.310 37 I HN 0.887 nan 8.210 nan 0.000 0.445 38 C N 3.610 122.845 119.300 -0.110 0.000 3.320 38 C HA 0.624 5.084 4.460 0.000 0.000 0.335 38 C C -3.063 171.762 174.990 -0.274 0.000 1.430 38 C CA -2.109 56.805 59.018 -0.173 0.000 1.271 38 C CB 1.649 29.289 27.740 -0.166 0.000 1.609 38 C HN 0.387 nan 8.230 nan 0.000 0.457 39 P HA 0.305 nan 4.420 nan 0.000 0.271 39 P C 0.426 177.444 177.300 -0.470 0.000 1.220 39 P CA -0.012 62.641 63.100 -0.746 0.000 0.768 39 P CB 0.440 31.382 31.700 -1.264 0.000 0.848 40 R N 3.625 123.956 120.500 -0.282 0.000 2.339 40 R HA -0.088 4.252 4.340 0.000 0.000 0.199 40 R C 1.203 177.559 176.300 0.094 0.000 1.018 40 R CA 0.924 56.950 56.100 -0.124 0.000 1.036 40 R CB -0.823 29.271 30.300 -0.342 0.000 0.899 40 R HN 0.620 nan 8.270 nan 0.000 0.473 41 H N -1.082 118.058 119.070 0.117 0.000 2.539 41 H HA 0.100 4.656 4.556 0.000 0.000 0.267 41 H C 1.428 176.850 175.328 0.156 0.000 0.982 41 H CA 0.327 56.531 56.048 0.260 0.000 1.146 41 H CB 0.286 30.167 29.762 0.198 0.000 1.382 41 H HN 0.156 nan 8.280 nan 0.000 0.577 42 V N 1.163 121.146 119.914 0.114 0.000 3.078 42 V HA -0.094 4.026 4.120 0.000 0.000 0.265 42 V C 1.813 178.079 176.094 0.286 0.000 1.122 42 V CA 0.937 63.341 62.300 0.174 0.000 1.141 42 V CB -0.645 31.230 31.823 0.087 0.000 0.735 42 V HN 0.501 nan 8.190 nan 0.000 0.498 43 I N 0.254 120.975 120.570 0.253 0.000 3.793 43 I HA 0.345 4.515 4.170 0.000 0.000 0.315 43 I C 1.157 177.437 176.117 0.273 0.000 1.275 43 I CA 0.328 61.755 61.300 0.212 0.000 1.214 43 I CB -0.040 38.020 38.000 0.099 0.000 1.018 43 I HN 0.380 nan 8.210 nan 0.000 0.439 44 A N -0.241 122.706 122.820 0.213 0.000 2.363 44 A HA 0.311 4.631 4.320 0.000 0.000 0.270 44 A C 1.223 178.857 177.584 0.083 0.000 1.121 44 A CA -0.109 51.978 52.037 0.083 0.000 0.800 44 A CB 0.600 19.596 19.000 -0.007 0.000 1.052 44 A HN 0.324 nan 8.150 nan 0.000 0.493 45 S N 0.706 116.429 115.700 0.038 0.000 2.414 45 S HA -0.019 4.451 4.470 0.000 0.000 0.227 45 S C 0.343 174.943 174.600 -0.000 0.000 1.022 45 S CA 1.119 59.329 58.200 0.017 0.000 0.958 45 S CB 0.012 63.211 63.200 -0.002 0.000 0.797 45 S HN 0.809 nan 8.310 nan 0.000 0.493 46 D N 1.331 121.721 120.400 -0.017 0.000 2.389 46 D HA 0.230 4.870 4.640 0.000 0.000 0.256 46 D C 0.579 176.855 176.300 -0.039 0.000 1.239 46 D CA -0.262 53.724 54.000 -0.024 0.000 0.925 46 D CB 1.107 41.890 40.800 -0.028 0.000 1.145 46 D HN 0.106 nan 8.370 nan 0.000 0.542 47 T N -0.788 113.746 114.554 -0.032 0.000 3.160 47 T HA -0.065 4.285 4.350 0.000 0.000 0.257 47 T C 1.460 176.126 174.700 -0.056 0.000 1.147 47 T CA 0.974 63.040 62.100 -0.057 0.000 1.064 47 T CB -0.248 68.578 68.868 -0.071 0.000 0.949 47 T HN 0.329 nan 8.240 nan 0.000 0.526 48 T N -1.378 113.153 114.554 -0.038 0.000 3.060 48 T HA 0.329 4.679 4.350 0.000 0.000 0.249 48 T C 0.785 175.466 174.700 -0.031 0.000 1.079 48 T CA -0.565 61.516 62.100 -0.030 0.000 1.013 48 T CB 0.154 69.011 68.868 -0.019 0.000 0.975 48 T HN 0.346 nan 8.240 nan 0.000 0.518 49 R N 0.181 120.657 120.500 -0.039 0.000 2.912 49 R HA 0.650 4.990 4.340 0.000 0.000 0.262 49 R C -0.825 175.443 176.300 -0.053 0.000 1.057 49 R CA -1.056 55.021 56.100 -0.038 0.000 0.981 49 R CB 1.842 32.122 30.300 -0.034 0.000 1.201 49 R HN 0.006 nan 8.270 nan 0.000 0.484 50 V N 2.465 122.351 119.914 -0.047 0.000 2.843 50 V HA -0.058 4.062 4.120 0.000 0.000 0.305 50 V C 0.517 176.551 176.094 -0.101 0.000 1.120 50 V CA 1.024 63.289 62.300 -0.059 0.000 1.254 50 V CB -0.055 31.744 31.823 -0.040 0.000 0.901 50 V HN 0.460 nan 8.190 nan 0.000 0.503 51 I N 3.833 124.306 120.570 -0.161 0.000 2.441 51 I HA 0.387 4.557 4.170 0.000 0.000 0.295 51 I C 0.065 176.006 176.117 -0.294 0.000 0.994 51 I CA -0.512 60.603 61.300 -0.308 0.000 1.144 51 I CB 1.678 39.306 38.000 -0.619 0.000 1.314 51 I HN 0.511 nan 8.210 nan 0.000 0.445 52 N N 4.880 123.440 118.700 -0.235 0.000 2.816 52 N HA 0.215 4.955 4.740 0.000 0.000 0.236 52 N C 0.333 175.802 175.510 -0.067 0.000 1.076 52 N CA -0.227 52.765 53.050 -0.096 0.000 0.902 52 N CB 0.457 38.924 38.487 -0.033 0.000 1.149 52 N HN 0.457 nan 8.380 nan 0.000 0.506 53 Y N 1.487 121.821 120.300 0.057 0.000 2.207 53 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 53 Y C 1.689 177.738 175.900 0.247 0.000 1.156 53 Y CA 1.374 59.552 58.100 0.131 0.000 1.182 53 Y CB 0.318 38.752 38.460 -0.043 0.000 0.979 53 Y HN 0.478 nan 8.280 nan 0.000 0.521 54 E N 0.202 120.587 120.200 0.309 0.000 2.012 54 E HA -0.218 4.132 4.350 0.000 0.000 0.197 54 E C 1.836 178.515 176.600 0.132 0.000 1.007 54 E CA 1.600 58.126 56.400 0.210 0.000 0.816 54 E CB -0.494 29.287 29.700 0.136 0.000 0.762 54 E HN 0.392 nan 8.360 nan 0.000 0.451 55 N N 0.419 119.172 118.700 0.090 0.000 2.205 55 N HA -0.188 4.552 4.740 0.000 0.000 0.186 55 N C 1.762 177.308 175.510 0.061 0.000 1.015 55 N CA 1.110 54.193 53.050 0.055 0.000 0.862 55 N CB -0.100 38.405 38.487 0.030 0.000 0.986 55 N HN 0.128 nan 8.380 nan 0.000 0.429 56 E N 0.726 120.978 120.200 0.088 0.000 2.072 56 E HA -0.087 4.263 4.350 0.000 0.000 0.191 56 E C 1.827 178.490 176.600 0.105 0.000 0.985 56 E CA 0.699 57.159 56.400 0.100 0.000 0.801 56 E CB -0.135 29.634 29.700 0.115 0.000 0.750 56 E HN 0.132 nan 8.360 nan 0.000 0.452 57 M N -0.079 119.593 119.600 0.120 0.000 2.059 57 M HA -0.096 4.384 4.480 0.000 0.000 0.259 57 M C 2.042 178.330 176.300 -0.020 0.000 1.072 57 M CA 1.659 56.949 55.300 -0.017 0.000 1.117 57 M CB -0.644 31.846 32.600 -0.183 0.000 1.320 57 M HN -0.039 nan 8.290 nan 0.000 0.408 58 S N 0.011 115.713 115.700 0.003 0.000 2.444 58 S HA -0.152 4.318 4.470 0.000 0.000 0.244 58 S C 1.663 176.269 174.600 0.010 0.000 1.025 58 S CA 1.543 59.745 58.200 0.003 0.000 0.995 58 S CB -0.615 62.594 63.200 0.015 0.000 0.781 58 S HN 0.642 nan 8.310 nan 0.000 0.496 59 S N -0.057 115.656 115.700 0.022 0.000 2.540 59 S HA 0.227 4.697 4.470 0.000 0.000 0.218 59 S C 0.446 175.072 174.600 0.042 0.000 0.977 59 S CA -0.304 57.914 58.200 0.030 0.000 0.918 59 S CB 0.294 63.517 63.200 0.039 0.000 0.806 59 S HN 0.374 nan 8.310 nan 0.000 0.496 60 V N 4.127 124.056 119.914 0.024 0.000 2.872 60 V HA 0.255 4.375 4.120 0.000 0.000 0.307 60 V C -0.091 176.020 176.094 0.029 0.000 1.072 60 V CA -0.283 62.025 62.300 0.013 0.000 1.148 60 V CB 0.558 32.333 31.823 -0.080 0.000 0.954 60 V HN 0.539 nan 8.190 nan 0.000 0.490 61 R N 6.015 126.539 120.500 0.041 0.000 2.467 61 R HA 0.383 4.723 4.340 0.000 0.000 0.299 61 R C 0.320 176.647 176.300 0.045 0.000 1.120 61 R CA -0.743 55.391 56.100 0.058 0.000 0.940 61 R CB 0.742 31.078 30.300 0.060 0.000 1.161 61 R HN 0.679 nan 8.270 nan 0.000 0.506 62 L N 1.185 122.436 121.223 0.048 0.000 2.089 62 L HA -0.247 4.093 4.340 0.000 0.000 0.213 62 L C 1.319 178.175 176.870 -0.024 0.000 1.079 62 L CA 1.773 56.659 54.840 0.077 0.000 0.758 62 L CB -0.680 41.321 42.059 -0.095 0.000 0.891 62 L HN 0.706 nan 8.230 nan 0.000 0.433 63 H N -1.114 118.032 119.070 0.126 0.000 2.559 63 H HA -0.028 4.528 4.556 0.000 0.000 0.273 63 H C 1.714 177.093 175.328 0.085 0.000 1.000 63 H CA 0.673 56.781 56.048 0.100 0.000 1.195 63 H CB -0.273 29.517 29.762 0.047 0.000 1.368 63 H HN 0.411 nan 8.280 nan 0.000 0.592 64 N N -0.207 118.555 118.700 0.103 0.000 2.398 64 N HA 0.003 4.743 4.740 0.000 0.000 0.188 64 N C -0.455 175.099 175.510 0.073 0.000 1.122 64 N CA -0.189 52.865 53.050 0.007 0.000 0.866 64 N CB 0.320 38.711 38.487 -0.160 0.000 0.970 64 N HN 0.137 nan 8.380 nan 0.000 0.462 65 F N 0.447 120.535 119.950 0.229 0.000 2.406 65 F HA 0.121 4.648 4.527 0.000 0.000 0.327 65 F C 0.992 176.870 175.800 0.129 0.000 1.153 65 F CA -0.176 57.962 58.000 0.231 0.000 1.218 65 F CB 1.229 40.286 39.000 0.094 0.000 1.215 65 F HN -0.242 nan 8.300 nan 0.000 0.570 66 S N 2.091 118.002 115.700 0.352 0.000 2.620 66 S HA 0.478 4.948 4.470 0.000 0.000 0.244 66 S C -1.408 173.268 174.600 0.127 0.000 1.192 66 S CA -0.629 57.724 58.200 0.255 0.000 1.148 66 S CB 0.314 63.670 63.200 0.259 0.000 1.106 66 S HN 0.325 nan 8.310 nan 0.000 0.474 67 V N 5.149 125.084 119.914 0.035 0.000 2.350 67 V HA 0.702 4.822 4.120 0.000 0.000 0.276 67 V C 0.395 176.324 176.094 -0.275 0.000 1.028 67 V CA -0.307 61.907 62.300 -0.142 0.000 0.860 67 V CB 0.799 32.487 31.823 -0.225 0.000 0.990 67 V HN 0.909 nan 8.190 nan 0.000 0.453 68 S N 4.262 119.739 115.700 -0.372 0.000 2.740 68 S HA 0.887 5.357 4.470 0.000 0.000 0.300 68 S C -0.946 173.441 174.600 -0.356 0.000 1.147 68 S CA -0.946 56.919 58.200 -0.559 0.000 0.871 68 S CB 2.760 65.323 63.200 -1.061 0.000 1.173 68 S HN 0.425 nan 8.310 nan 0.000 0.510 69 K N 1.240 121.461 120.400 -0.298 0.000 2.731 69 K HA 0.404 4.724 4.320 0.000 0.000 0.257 69 K C -0.111 176.434 176.600 -0.093 0.000 1.032 69 K CA -0.163 56.056 56.287 -0.114 0.000 0.983 69 K CB -0.286 32.223 32.500 0.014 0.000 1.248 69 K HN 1.088 nan 8.250 nan 0.000 0.484 70 N N 1.840 120.497 118.700 -0.072 0.000 1.258 70 N HA -0.297 4.443 4.740 0.000 0.000 0.141 70 N C -0.278 175.185 175.510 -0.079 0.000 0.811 70 N CA 1.091 54.118 53.050 -0.037 0.000 0.960 70 N CB -0.849 37.642 38.487 0.007 0.000 1.205 70 N HN 0.553 nan 8.380 nan 0.000 0.527 71 N N 1.097 119.787 118.700 -0.016 0.000 2.671 71 N HA 0.344 5.084 4.740 0.000 0.000 0.303 71 N C -1.491 174.067 175.510 0.079 0.000 1.351 71 N CA 0.271 53.343 53.050 0.038 0.000 0.991 71 N CB 0.647 39.195 38.487 0.102 0.000 1.307 71 N HN 0.152 nan 8.380 nan 0.000 0.512 72 V N 1.659 121.539 119.914 -0.057 0.000 2.488 72 V HA 0.397 4.517 4.120 0.000 0.000 0.293 72 V C -0.526 175.495 176.094 -0.122 0.000 1.027 72 V CA -0.725 61.598 62.300 0.039 0.000 0.862 72 V CB 1.075 32.924 31.823 0.045 0.000 1.008 72 V HN 0.070 nan 8.190 nan 0.000 0.428 73 F N 5.570 125.498 119.950 -0.036 0.000 2.396 73 F HA 0.631 5.158 4.527 0.000 0.000 0.343 73 F C 0.378 176.120 175.800 -0.096 0.000 1.104 73 F CA -0.680 57.281 58.000 -0.066 0.000 1.161 73 F CB 1.196 40.178 39.000 -0.029 0.000 1.146 73 F HN 0.398 nan 8.300 nan 0.000 0.522 74 L N 1.202 122.389 121.223 -0.061 0.000 2.333 74 L HA 0.879 5.219 4.340 0.000 0.000 0.280 74 L C 0.012 176.844 176.870 -0.065 0.000 1.004 74 L CA -0.913 53.855 54.840 -0.121 0.000 0.820 74 L CB 1.286 43.123 42.059 -0.371 0.000 1.247 74 L HN 0.646 nan 8.230 nan 0.000 0.416 75 G N 2.519 111.312 108.800 -0.012 0.000 2.467 75 G HA2 0.451 4.411 3.960 0.000 0.000 0.257 75 G HA3 0.451 4.411 3.960 0.000 0.000 0.257 75 G C -0.266 174.603 174.900 -0.052 0.000 1.227 75 G CA -0.487 44.616 45.100 0.005 0.000 0.835 75 G HN 0.491 nan 8.290 nan 0.000 0.556 76 V N 2.099 121.973 119.914 -0.067 0.000 2.498 76 V HA 0.129 4.249 4.120 0.000 0.000 0.279 76 V C 0.976 177.011 176.094 -0.098 0.000 1.048 76 V CA -0.357 61.876 62.300 -0.112 0.000 0.967 76 V CB 1.479 33.228 31.823 -0.123 0.000 0.988 76 V HN 0.552 nan 8.190 nan 0.000 0.473 77 V N 2.919 122.783 119.914 -0.083 0.000 2.922 77 V HA 0.187 4.307 4.120 0.000 0.000 0.242 77 V C 0.760 176.823 176.094 -0.052 0.000 1.094 77 V CA 1.150 63.419 62.300 -0.052 0.000 1.106 77 V CB 0.947 32.754 31.823 -0.026 0.000 0.799 77 V HN 0.841 nan 8.190 nan 0.000 0.474 78 S N -0.876 114.781 115.700 -0.073 0.000 2.596 78 S HA 0.828 5.298 4.470 0.000 0.000 0.270 78 S C -1.512 173.022 174.600 -0.109 0.000 1.155 78 S CA 0.126 58.286 58.200 -0.067 0.000 0.827 78 S CB 2.036 65.204 63.200 -0.053 0.000 1.130 78 S HN 0.676 nan 8.310 nan 0.000 0.467 79 A N 2.154 124.914 122.820 -0.101 0.000 2.488 79 A HA 0.920 5.240 4.320 0.000 0.000 0.298 79 A C -0.843 176.647 177.584 -0.157 0.000 1.044 79 A CA -0.892 51.058 52.037 -0.146 0.000 0.693 79 A CB 1.247 20.198 19.000 -0.082 0.000 1.272 79 A HN 1.140 nan 8.150 nan 0.000 0.402 80 R N 1.047 121.445 120.500 -0.171 0.000 2.663 80 R HA 0.599 4.939 4.340 0.000 0.000 0.267 80 R C -1.661 174.571 176.300 -0.114 0.000 1.038 80 R CA -0.847 55.138 56.100 -0.192 0.000 0.886 80 R CB 0.956 31.190 30.300 -0.110 0.000 1.249 80 R HN 0.570 nan 8.270 nan 0.000 0.463 81 Y N 0.767 121.025 120.300 -0.069 0.000 2.307 81 Y HA 0.345 4.895 4.550 -0.000 0.000 0.324 81 Y C 0.358 176.200 175.900 -0.097 0.000 1.238 81 Y CA -0.733 57.309 58.100 -0.097 0.000 1.280 81 Y CB 1.713 40.111 38.460 -0.103 0.000 1.248 81 Y HN 0.412 nan 8.280 nan 0.000 0.508 82 K N 2.069 122.508 120.400 0.064 0.000 2.723 82 K HA 0.373 4.693 4.320 0.000 0.000 0.229 82 K C 0.238 176.788 176.600 -0.082 0.000 1.022 82 K CA 0.292 56.565 56.287 -0.025 0.000 1.045 82 K CB 0.451 32.919 32.500 -0.053 0.000 1.227 82 K HN 0.954 nan 8.250 nan 0.000 0.516 83 G N 1.461 110.206 108.800 -0.091 0.000 2.602 83 G HA2 -0.384 3.576 3.960 0.000 0.000 0.310 83 G HA3 -0.384 3.576 3.960 0.000 0.000 0.310 83 G C 0.574 175.324 174.900 -0.250 0.000 1.183 83 G CA 0.652 45.656 45.100 -0.161 0.000 0.979 83 G HN 0.913 nan 8.290 nan 0.000 0.545 84 V N -1.117 118.626 119.914 -0.285 0.000 3.596 84 V HA 0.436 4.556 4.120 0.000 0.000 0.289 84 V C 0.474 176.456 176.094 -0.186 0.000 1.336 84 V CA 0.662 62.758 62.300 -0.340 0.000 1.137 84 V CB -0.060 31.521 31.823 -0.403 0.000 0.966 84 V HN 0.488 nan 8.190 nan 0.000 0.428 85 N N 1.664 120.268 118.700 -0.160 0.000 2.443 85 N HA 0.602 5.342 4.740 0.000 0.000 0.295 85 N C -1.021 174.459 175.510 -0.051 0.000 1.076 85 N CA -0.359 52.627 53.050 -0.107 0.000 0.919 85 N CB 2.342 40.753 38.487 -0.127 0.000 1.176 85 N HN 0.328 nan 8.380 nan 0.000 0.487 86 L N 2.043 123.240 121.223 -0.043 0.000 2.282 86 L HA 0.486 4.826 4.340 0.000 0.000 0.288 86 L C -1.097 175.732 176.870 -0.068 0.000 1.033 86 L CA -0.574 54.283 54.840 0.028 0.000 0.807 86 L CB 1.214 43.286 42.059 0.022 0.000 1.209 86 L HN 0.239 nan 8.230 nan 0.000 0.423 87 V N 6.859 126.729 119.914 -0.072 0.000 2.334 87 V HA 0.396 4.516 4.120 0.000 0.000 0.281 87 V C -0.048 175.957 176.094 -0.149 0.000 1.016 87 V CA -0.532 61.712 62.300 -0.094 0.000 0.832 87 V CB 1.127 32.915 31.823 -0.059 0.000 0.999 87 V HN 0.584 nan 8.190 nan 0.000 0.439 88 L N 5.522 126.626 121.223 -0.198 0.000 2.272 88 L HA 0.528 4.869 4.340 0.000 0.000 0.289 88 L C 0.261 177.032 176.870 -0.165 0.000 1.032 88 L CA -0.666 54.017 54.840 -0.261 0.000 0.810 88 L CB 1.434 43.234 42.059 -0.432 0.000 1.205 88 L HN 0.485 nan 8.230 nan 0.000 0.422 89 K N 3.964 124.289 120.400 -0.125 0.000 2.312 89 K HA 0.365 4.685 4.320 0.000 0.000 0.287 89 K C -0.242 176.311 176.600 -0.079 0.000 1.062 89 K CA -0.226 56.021 56.287 -0.067 0.000 0.934 89 K CB 1.962 34.435 32.500 -0.044 0.000 1.027 89 K HN 0.455 nan 8.250 nan 0.000 0.478 90 V N -0.545 119.337 119.914 -0.053 0.000 3.096 90 V HA 0.294 4.414 4.120 0.000 0.000 0.319 90 V C 0.864 176.956 176.094 -0.003 0.000 1.103 90 V CA -0.990 61.267 62.300 -0.072 0.000 1.016 90 V CB 1.499 33.212 31.823 -0.184 0.000 1.090 90 V HN 0.854 nan 8.190 nan 0.000 0.449 91 N N 0.314 119.009 118.700 -0.009 0.000 2.413 91 N HA 0.103 4.843 4.740 0.000 0.000 0.207 91 N C 0.164 175.717 175.510 0.070 0.000 1.206 91 N CA -0.233 52.836 53.050 0.030 0.000 0.832 91 N CB 0.334 38.836 38.487 0.025 0.000 1.037 91 N HN 0.814 nan 8.380 nan 0.000 0.467 92 Q N 0.665 120.540 119.800 0.125 0.000 2.438 92 Q HA 0.185 4.525 4.340 0.000 0.000 0.272 92 Q C -1.853 174.395 176.000 0.414 0.000 0.994 92 Q CA -0.673 55.268 55.803 0.230 0.000 0.887 92 Q CB 2.505 31.399 28.738 0.260 0.000 1.432 92 Q HN 0.039 nan 8.270 nan 0.000 0.392 93 V N 3.059 123.137 119.914 0.274 0.000 2.607 93 V HA 0.222 4.342 4.120 0.000 0.000 0.289 93 V C 0.387 176.442 176.094 -0.066 0.000 1.053 93 V CA -0.692 61.705 62.300 0.161 0.000 0.996 93 V CB 1.353 33.195 31.823 0.033 0.000 0.995 93 V HN 0.689 nan 8.190 nan 0.000 0.476 94 N N 6.727 125.011 118.700 -0.693 0.000 2.427 94 N HA 0.093 4.833 4.740 0.000 0.000 0.269 94 N C -1.108 174.053 175.510 -0.582 0.000 1.235 94 N CA -1.631 50.578 53.050 -1.402 0.000 0.934 94 N CB 1.260 38.669 38.487 -1.798 0.000 1.121 94 N HN 0.372 nan 8.380 nan 0.000 0.480 95 P HA -0.087 nan 4.420 nan 0.000 0.218 95 P C -0.076 177.107 177.300 -0.196 0.000 1.149 95 P CA 1.022 64.006 63.100 -0.193 0.000 0.817 95 P CB 0.388 32.024 31.700 -0.107 0.000 0.785 96 N N 0.053 118.602 118.700 -0.252 0.000 2.389 96 N HA 0.039 4.779 4.740 0.000 0.000 0.237 96 N C -0.131 175.253 175.510 -0.209 0.000 1.148 96 N CA 0.382 53.318 53.050 -0.190 0.000 0.854 96 N CB -0.425 37.971 38.487 -0.151 0.000 1.115 96 N HN 0.095 nan 8.380 nan 0.000 0.492 97 T N 3.594 118.005 114.554 -0.238 0.000 2.769 97 T HA 0.153 4.503 4.350 0.000 0.000 0.293 97 T C -1.726 172.931 174.700 -0.072 0.000 0.931 97 T CA -0.793 61.198 62.100 -0.182 0.000 1.139 97 T CB 1.074 69.836 68.868 -0.178 0.000 0.881 97 T HN 0.231 nan 8.240 nan 0.000 0.532 98 P HA 0.270 nan 4.420 nan 0.000 0.276 98 P C -0.188 177.149 177.300 0.061 0.000 1.252 98 P CA -0.606 62.491 63.100 -0.004 0.000 0.802 98 P CB 0.832 32.520 31.700 -0.020 0.000 1.035 99 E N 0.906 121.087 120.200 -0.033 0.000 2.383 99 E HA 0.173 4.523 4.350 0.000 0.000 0.264 99 E C -0.128 176.399 176.600 -0.121 0.000 1.050 99 E CA 0.005 56.338 56.400 -0.113 0.000 0.896 99 E CB 0.246 29.862 29.700 -0.140 0.000 0.982 99 E HN 0.649 nan 8.360 nan 0.000 0.424 100 H N 0.626 119.546 119.070 -0.251 0.000 2.921 100 H HA 0.414 4.970 4.556 -0.000 0.000 0.287 100 H C -1.257 173.795 175.328 -0.459 0.000 1.434 100 H CA -1.070 54.751 56.048 -0.378 0.000 1.178 100 H CB 0.495 30.079 29.762 -0.297 0.000 1.836 100 H HN 0.487 nan 8.280 nan 0.000 0.495 101 K N 0.456 120.577 120.400 -0.465 0.000 2.372 101 K HA 0.608 4.928 4.320 0.000 0.000 0.251 101 K C -1.389 175.025 176.600 -0.310 0.000 1.055 101 K CA -0.774 55.250 56.287 -0.438 0.000 0.879 101 K CB 2.384 34.625 32.500 -0.432 0.000 1.384 101 K HN 0.266 nan 8.250 nan 0.000 0.465 102 F N 1.018 121.136 119.950 0.280 0.000 2.565 102 F HA 0.471 4.998 4.527 0.000 0.000 0.313 102 F C -0.170 175.837 175.800 0.345 0.000 1.091 102 F CA -0.738 57.472 58.000 0.349 0.000 0.915 102 F CB 2.222 41.409 39.000 0.313 0.000 1.208 102 F HN 0.448 nan 8.300 nan 0.000 0.453 103 K N -0.250 120.455 120.400 0.509 0.000 2.617 103 K HA 0.728 5.048 4.320 0.000 0.000 0.293 103 K C -1.811 174.929 176.600 0.233 0.000 1.034 103 K CA -1.000 55.460 56.287 0.289 0.000 0.884 103 K CB 1.854 34.436 32.500 0.136 0.000 1.541 103 K HN 0.411 nan 8.250 nan 0.000 0.409 104 S N 1.033 116.822 115.700 0.147 0.000 2.475 104 S HA 0.450 4.920 4.470 0.000 0.000 0.298 104 S C -0.097 174.592 174.600 0.148 0.000 1.119 104 S CA -0.933 57.381 58.200 0.190 0.000 1.085 104 S CB 0.579 63.843 63.200 0.107 0.000 1.028 104 S HN 0.398 nan 8.310 nan 0.000 0.489 105 I N 3.295 123.963 120.570 0.164 0.000 2.529 105 I HA 0.213 4.383 4.170 0.000 0.000 0.284 105 I C 0.683 176.864 176.117 0.107 0.000 1.082 105 I CA 0.138 61.439 61.300 0.001 0.000 1.406 105 I CB 0.350 38.168 38.000 -0.304 0.000 1.405 105 I HN 0.545 nan 8.210 nan 0.000 0.548 106 K N 3.639 124.081 120.400 0.069 0.000 2.168 106 K HA 0.636 4.956 4.320 0.000 0.000 0.239 106 K C -0.181 176.464 176.600 0.075 0.000 0.999 106 K CA -0.808 55.530 56.287 0.085 0.000 0.900 106 K CB 1.264 33.801 32.500 0.061 0.000 1.111 106 K HN 0.684 nan 8.250 nan 0.000 0.452 107 A N 0.378 123.245 122.820 0.077 0.000 2.567 107 A HA 0.339 4.659 4.320 0.000 0.000 0.240 107 A C 1.145 178.764 177.584 0.058 0.000 1.053 107 A CA 1.146 53.222 52.037 0.066 0.000 0.755 107 A CB -0.970 18.067 19.000 0.061 0.000 0.978 107 A HN 0.916 nan 8.150 nan 0.000 0.507 108 G N 1.559 110.387 108.800 0.047 0.000 2.225 108 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 108 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 108 G C 0.066 174.993 174.900 0.045 0.000 0.988 108 G CA 0.523 45.650 45.100 0.046 0.000 0.625 108 G HN 0.886 nan 8.290 nan 0.000 0.527 109 E N 0.879 121.112 120.200 0.056 0.000 2.301 109 E HA 0.576 4.926 4.350 0.000 0.000 0.275 109 E C -0.125 176.529 176.600 0.090 0.000 1.030 109 E CA -0.133 56.306 56.400 0.065 0.000 0.852 109 E CB 1.248 30.985 29.700 0.062 0.000 1.060 109 E HN 0.174 nan 8.360 nan 0.000 0.401 110 S N 1.666 117.402 115.700 0.061 0.000 2.654 110 S HA 0.680 5.150 4.470 0.000 0.000 0.283 110 S C -0.714 173.966 174.600 0.134 0.000 1.180 110 S CA -0.679 57.526 58.200 0.008 0.000 1.021 110 S CB 0.406 63.565 63.200 -0.068 0.000 1.018 110 S HN 0.472 nan 8.310 nan 0.000 0.532 111 F N -0.685 119.162 119.950 -0.170 0.000 2.831 111 F HA 0.589 5.116 4.527 0.000 0.000 0.318 111 F C -1.243 174.374 175.800 -0.305 0.000 1.174 111 F CA -1.302 56.572 58.000 -0.210 0.000 0.918 111 F CB 0.934 39.833 39.000 -0.169 0.000 1.364 111 F HN 0.361 nan 8.300 nan 0.000 0.475 112 N N 1.568 120.099 118.700 -0.280 0.000 2.417 112 N HA 0.507 5.247 4.740 0.000 0.000 0.300 112 N C -1.460 173.784 175.510 -0.443 0.000 1.102 112 N CA -0.478 52.242 53.050 -0.550 0.000 0.886 112 N CB 2.592 40.565 38.487 -0.856 0.000 1.203 112 N HN 0.378 nan 8.380 nan 0.000 0.496 113 I N 2.085 122.338 120.570 -0.529 0.000 2.378 113 I HA 0.245 4.415 4.170 0.000 0.000 0.291 113 I C -0.284 175.736 176.117 -0.161 0.000 0.992 113 I CA -0.708 60.380 61.300 -0.352 0.000 1.154 113 I CB 1.501 39.019 38.000 -0.804 0.000 1.315 113 I HN 0.345 nan 8.210 nan 0.000 0.448 114 L N 7.181 128.523 121.223 0.199 0.000 2.272 114 L HA 0.601 4.941 4.340 0.000 0.000 0.284 114 L C 0.256 177.258 176.870 0.220 0.000 1.045 114 L CA -0.243 54.739 54.840 0.237 0.000 0.842 114 L CB 0.810 43.060 42.059 0.318 0.000 1.224 114 L HN 0.660 nan 8.230 nan 0.000 0.430 115 A N 4.979 127.907 122.820 0.179 0.000 2.354 115 A HA 0.556 4.876 4.320 0.000 0.000 0.281 115 A C -0.275 177.449 177.584 0.232 0.000 1.174 115 A CA -0.327 51.854 52.037 0.240 0.000 0.828 115 A CB -0.206 18.923 19.000 0.214 0.000 1.099 115 A HN 0.796 nan 8.150 nan 0.000 0.516 116 C N 1.264 120.721 119.300 0.262 0.000 2.493 116 C HA 0.592 5.052 4.460 0.000 0.000 0.326 116 C C -0.507 174.648 174.990 0.276 0.000 1.200 116 C CA -0.569 58.587 59.018 0.230 0.000 1.739 116 C CB 0.690 28.540 27.740 0.183 0.000 2.300 116 C HN 0.813 nan 8.230 nan 0.000 0.500 117 Y N 1.719 122.082 120.300 0.105 0.000 2.376 117 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 117 Y C 0.423 176.367 175.900 0.073 0.000 0.970 117 Y CA -0.004 58.152 58.100 0.094 0.000 1.248 117 Y CB 0.289 38.797 38.460 0.081 0.000 1.117 117 Y HN 0.944 nan 8.280 nan 0.000 0.476 118 E N 4.012 124.098 120.200 -0.190 0.000 2.240 118 E HA -0.264 4.086 4.350 0.000 0.000 0.194 118 E C 1.070 177.667 176.600 -0.005 0.000 1.385 118 E CA 0.819 57.142 56.400 -0.129 0.000 0.686 118 E CB -1.289 28.306 29.700 -0.173 0.000 1.125 118 E HN 1.201 nan 8.360 nan 0.000 0.359 119 G N -0.390 108.416 108.800 0.010 0.000 2.189 119 G HA2 -0.415 3.545 3.960 0.000 0.000 0.267 119 G HA3 -0.415 3.545 3.960 0.000 0.000 0.267 119 G C 0.326 175.258 174.900 0.052 0.000 0.975 119 G CA 0.317 45.428 45.100 0.019 0.000 0.644 119 G HN 0.881 nan 8.290 nan 0.000 0.537 120 C N 3.126 122.481 119.300 0.092 0.000 2.301 120 C HA 0.738 5.198 4.460 0.000 0.000 0.323 120 C C -1.887 173.178 174.990 0.126 0.000 1.265 120 C CA -2.256 56.823 59.018 0.102 0.000 1.503 120 C CB 1.139 28.945 27.740 0.110 0.000 2.195 120 C HN 0.345 nan 8.230 nan 0.000 0.477 121 P HA 0.212 nan 4.420 nan 0.000 0.267 121 P C 0.333 177.700 177.300 0.111 0.000 1.205 121 P CA 0.708 63.878 63.100 0.117 0.000 0.765 121 P CB 1.128 32.886 31.700 0.097 0.000 0.828 122 G N 1.811 110.686 108.800 0.124 0.000 2.707 122 G HA2 0.187 4.147 3.960 0.000 0.000 0.198 122 G HA3 0.187 4.147 3.960 0.000 0.000 0.198 122 G C 0.172 175.126 174.900 0.090 0.000 1.065 122 G CA 0.274 45.432 45.100 0.097 0.000 0.763 122 G HN 0.717 nan 8.290 nan 0.000 0.625 123 S N -1.602 114.170 115.700 0.120 0.000 2.625 123 S HA 0.704 5.174 4.470 0.000 0.000 0.271 123 S C -1.915 172.788 174.600 0.172 0.000 1.161 123 S CA -0.643 57.636 58.200 0.131 0.000 0.820 123 S CB 2.283 65.552 63.200 0.116 0.000 1.137 123 S HN 0.803 nan 8.310 nan 0.000 0.470 124 V N 2.350 122.372 119.914 0.181 0.000 2.808 124 V HA 0.906 5.026 4.120 0.000 0.000 0.308 124 V C -2.104 174.092 176.094 0.170 0.000 1.099 124 V CA -0.531 61.845 62.300 0.128 0.000 0.920 124 V CB 1.654 33.561 31.823 0.140 0.000 1.014 124 V HN 1.335 nan 8.190 nan 0.000 0.425 125 Y N 2.957 123.221 120.300 -0.060 0.000 2.624 125 Y HA 0.861 5.411 4.550 -0.000 0.000 0.334 125 Y C -0.149 175.640 175.900 -0.185 0.000 1.155 125 Y CA -0.637 57.395 58.100 -0.113 0.000 1.046 125 Y CB 1.176 39.551 38.460 -0.140 0.000 1.316 125 Y HN 0.839 nan 8.280 nan 0.000 0.457 126 G N 0.871 109.627 108.800 -0.075 0.000 2.400 126 G HA2 0.594 4.554 3.960 0.000 0.000 0.301 126 G HA3 0.594 4.554 3.960 0.000 0.000 0.301 126 G C -0.738 174.009 174.900 -0.255 0.000 1.154 126 G CA -0.265 44.692 45.100 -0.238 0.000 0.852 126 G HN 1.406 nan 8.290 nan 0.000 0.511 127 V N -0.464 119.161 119.914 -0.481 0.000 3.156 127 V HA 0.742 4.862 4.120 0.000 0.000 0.311 127 V C -0.703 175.078 176.094 -0.522 0.000 1.208 127 V CA -1.477 60.526 62.300 -0.495 0.000 1.063 127 V CB 2.277 33.705 31.823 -0.659 0.000 1.098 127 V HN 0.726 nan 8.190 nan 0.000 0.452 128 N N 1.225 119.695 118.700 -0.384 0.000 2.454 128 N HA 0.337 5.077 4.740 0.000 0.000 0.291 128 N C -1.167 174.269 175.510 -0.124 0.000 1.079 128 N CA -0.526 52.387 53.050 -0.227 0.000 0.893 128 N CB 2.032 40.399 38.487 -0.199 0.000 1.512 128 N HN 0.953 nan 8.380 nan 0.000 0.497 129 M N 3.391 122.992 119.600 0.002 0.000 2.303 129 M HA 0.131 4.611 4.480 0.000 0.000 0.350 129 M C -0.020 176.295 176.300 0.025 0.000 1.518 129 M CA 0.472 55.805 55.300 0.055 0.000 1.070 129 M CB -0.044 32.617 32.600 0.101 0.000 1.910 129 M HN 0.379 nan 8.290 nan 0.000 0.458 130 R N 2.125 122.641 120.500 0.026 0.000 2.577 130 R HA 0.275 4.615 4.340 0.000 0.000 0.269 130 R C 1.487 177.814 176.300 0.045 0.000 1.084 130 R CA 0.324 56.435 56.100 0.018 0.000 1.163 130 R CB 0.457 30.764 30.300 0.011 0.000 1.100 130 R HN 0.941 nan 8.270 nan 0.000 0.547 131 S N 0.588 116.304 115.700 0.027 0.000 2.400 131 S HA -0.183 4.287 4.470 0.000 0.000 0.232 131 S C 1.235 175.876 174.600 0.067 0.000 1.025 131 S CA 0.975 59.199 58.200 0.039 0.000 0.993 131 S CB -0.012 63.196 63.200 0.013 0.000 0.808 131 S HN 0.505 nan 8.310 nan 0.000 0.478 132 Q N 0.826 120.682 119.800 0.092 0.000 2.444 132 Q HA 0.276 4.616 4.340 0.000 0.000 0.206 132 Q C 1.438 177.574 176.000 0.226 0.000 0.948 132 Q CA 0.694 56.585 55.803 0.147 0.000 0.946 132 Q CB -0.174 28.679 28.738 0.190 0.000 1.027 132 Q HN 0.860 nan 8.270 nan 0.000 0.513 133 G N 1.182 110.105 108.800 0.205 0.000 2.131 133 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 133 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 133 G C 0.379 175.467 174.900 0.314 0.000 0.990 133 G CA 0.514 45.777 45.100 0.272 0.000 0.671 133 G HN 0.453 nan 8.290 nan 0.000 0.521 134 T N -1.296 113.398 114.554 0.233 0.000 2.937 134 T HA 0.834 5.184 4.350 0.000 0.000 0.283 134 T C 0.255 175.035 174.700 0.133 0.000 1.012 134 T CA -0.370 61.845 62.100 0.191 0.000 0.997 134 T CB 2.521 71.444 68.868 0.090 0.000 1.136 134 T HN 1.426 nan 8.240 nan 0.000 0.551 135 I N -2.564 118.099 120.570 0.155 0.000 2.769 135 I HA 0.602 4.772 4.170 0.000 0.000 0.298 135 I C -0.965 175.243 176.117 0.151 0.000 1.128 135 I CA -1.359 59.994 61.300 0.090 0.000 1.031 135 I CB 2.416 40.407 38.000 -0.016 0.000 1.235 135 I HN 0.414 nan 8.210 nan 0.000 0.423 136 K N 4.039 124.483 120.400 0.074 0.000 2.257 136 K HA 0.505 4.825 4.320 0.000 0.000 0.270 136 K C -0.031 176.664 176.600 0.159 0.000 1.098 136 K CA -0.238 56.105 56.287 0.093 0.000 0.943 136 K CB 1.604 34.100 32.500 -0.007 0.000 1.316 136 K HN 0.972 nan 8.250 nan 0.000 0.447 137 G N 0.388 109.444 108.800 0.428 0.000 3.175 137 G HA2 0.252 4.212 3.960 0.000 0.000 0.153 137 G HA3 0.252 4.212 3.960 0.000 0.000 0.153 137 G C -0.907 173.934 174.900 -0.099 0.000 1.216 137 G CA -0.319 44.836 45.100 0.091 0.000 0.943 137 G HN 0.316 nan 8.290 nan 0.000 0.611 138 S N -0.357 114.993 115.700 -0.582 0.000 2.461 138 S HA 0.632 5.102 4.470 0.000 0.000 0.216 138 S C -1.727 172.472 174.600 -0.668 0.000 1.201 138 S CA -0.678 57.252 58.200 -0.450 0.000 1.171 138 S CB -0.415 62.469 63.200 -0.527 0.000 1.169 138 S HN 0.298 nan 8.310 nan 0.000 0.456 139 F N 4.628 124.403 119.950 -0.293 0.000 2.520 139 F HA 0.675 5.202 4.527 0.000 0.000 0.322 139 F C 0.373 176.189 175.800 0.026 0.000 1.103 139 F CA -0.997 56.870 58.000 -0.221 0.000 0.926 139 F CB 1.663 40.310 39.000 -0.587 0.000 1.154 139 F HN 0.457 nan 8.300 nan 0.000 0.453 140 I N -0.121 120.624 120.570 0.292 0.000 3.264 140 I HA 0.920 5.090 4.170 0.000 0.000 0.309 140 I C -0.411 175.883 176.117 0.294 0.000 1.099 140 I CA -1.571 59.884 61.300 0.258 0.000 0.989 140 I CB 1.554 39.674 38.000 0.201 0.000 1.250 140 I HN 0.587 nan 8.210 nan 0.000 0.478 141 A N 1.296 124.263 122.820 0.245 0.000 2.511 141 A HA 0.478 4.798 4.320 0.000 0.000 0.242 141 A C 1.135 178.846 177.584 0.211 0.000 1.069 141 A CA 0.732 52.891 52.037 0.203 0.000 0.763 141 A CB -0.729 18.362 19.000 0.151 0.000 1.001 141 A HN 1.869 nan 8.150 nan 0.000 0.498 142 G N 1.210 110.058 108.800 0.078 0.000 2.213 142 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 142 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 142 G C 0.899 175.754 174.900 -0.075 0.000 0.992 142 G CA 1.083 46.070 45.100 -0.188 0.000 0.632 142 G HN 1.964 nan 8.290 nan 0.000 0.511 143 T N -1.294 113.382 114.554 0.203 0.000 3.107 143 T HA 0.379 4.729 4.350 0.000 0.000 0.249 143 T C 1.271 176.153 174.700 0.303 0.000 1.096 143 T CA 0.580 62.867 62.100 0.312 0.000 1.012 143 T CB -0.415 68.737 68.868 0.472 0.000 0.977 143 T HN 0.729 nan 8.240 nan 0.000 0.527 144 C N 1.762 121.190 119.300 0.213 0.000 2.634 144 C HA 0.585 5.045 4.460 0.000 0.000 0.417 144 C C 2.179 177.174 174.990 0.010 0.000 1.334 144 C CA 0.563 59.640 59.018 0.098 0.000 1.829 144 C CB -0.589 27.197 27.740 0.077 0.000 2.665 144 C HN 0.935 nan 8.230 nan 0.000 0.614 145 G N 1.995 110.753 108.800 -0.070 0.000 2.308 145 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 145 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 145 G C 0.344 175.302 174.900 0.097 0.000 1.032 145 G CA 0.164 45.233 45.100 -0.051 0.000 0.623 145 G HN 0.831 nan 8.290 nan 0.000 0.506 146 S N -0.192 115.631 115.700 0.206 0.000 2.542 146 S HA 0.350 4.820 4.470 0.000 0.000 0.287 146 S C 0.322 175.153 174.600 0.385 0.000 1.315 146 S CA 0.660 59.055 58.200 0.326 0.000 1.037 146 S CB 1.896 65.396 63.200 0.500 0.000 0.822 146 S HN 1.479 nan 8.310 nan 0.000 0.513 147 V N 1.852 122.028 119.914 0.436 0.000 2.680 147 V HA 0.813 4.933 4.120 0.000 0.000 0.309 147 V C 0.269 176.756 176.094 0.656 0.000 1.052 147 V CA -0.339 62.300 62.300 0.566 0.000 0.908 147 V CB 1.632 33.771 31.823 0.525 0.000 1.001 147 V HN 0.914 nan 8.190 nan 0.000 0.431 148 G N 5.262 114.526 108.800 0.773 0.000 2.356 148 G HA2 0.679 4.639 3.960 0.000 0.000 0.322 148 G HA3 0.679 4.639 3.960 0.000 0.000 0.322 148 G C -1.367 173.908 174.900 0.626 0.000 1.125 148 G CA -0.364 45.142 45.100 0.676 0.000 0.885 148 G HN 1.264 nan 8.290 nan 0.000 0.467 149 Y N -0.384 120.145 120.300 0.381 0.000 2.615 149 Y HA 0.781 5.331 4.550 -0.000 0.000 0.341 149 Y C -0.920 175.080 175.900 0.166 0.000 1.089 149 Y CA -1.688 56.533 58.100 0.202 0.000 1.049 149 Y CB 1.610 40.094 38.460 0.040 0.000 1.296 149 Y HN 0.549 nan 8.280 nan 0.000 0.470 150 V N 1.370 121.391 119.914 0.178 0.000 2.971 150 V HA 0.522 4.642 4.120 0.000 0.000 0.309 150 V C -0.923 175.309 176.094 0.230 0.000 1.130 150 V CA -1.171 61.202 62.300 0.121 0.000 0.964 150 V CB 1.929 33.807 31.823 0.091 0.000 1.029 150 V HN 0.835 nan 8.190 nan 0.000 0.427 151 L N 2.584 123.919 121.223 0.187 0.000 2.276 151 L HA 0.608 4.948 4.340 0.000 0.000 0.286 151 L C -0.171 176.788 176.870 0.149 0.000 1.024 151 L CA -0.113 54.822 54.840 0.158 0.000 0.826 151 L CB 1.356 43.489 42.059 0.124 0.000 1.211 151 L HN 0.734 nan 8.230 nan 0.000 0.422 152 E N 3.373 123.699 120.200 0.211 0.000 2.182 152 E HA 0.250 4.600 4.350 0.000 0.000 0.258 152 E C -0.621 176.065 176.600 0.144 0.000 0.879 152 E CA -0.537 55.971 56.400 0.181 0.000 0.754 152 E CB 1.098 30.926 29.700 0.213 0.000 1.162 152 E HN 0.548 nan 8.360 nan 0.000 0.419 153 N N 2.534 121.283 118.700 0.082 0.000 2.714 153 N HA -0.286 4.454 4.740 0.000 0.000 0.253 153 N C 0.696 176.226 175.510 0.034 0.000 1.024 153 N CA 0.244 53.326 53.050 0.054 0.000 0.726 153 N CB -0.696 37.826 38.487 0.058 0.000 0.908 153 N HN 0.963 nan 8.380 nan 0.000 0.542 154 G N -0.983 107.831 108.800 0.023 0.000 2.245 154 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 154 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 154 G C 0.211 175.081 174.900 -0.050 0.000 0.985 154 G CA 0.630 45.723 45.100 -0.011 0.000 0.625 154 G HN 0.511 nan 8.290 nan 0.000 0.536 155 I N 1.010 121.547 120.570 -0.055 0.000 2.359 155 I HA 0.516 4.686 4.170 0.000 0.000 0.294 155 I C 0.239 176.200 176.117 -0.261 0.000 0.987 155 I CA -1.065 60.107 61.300 -0.213 0.000 1.225 155 I CB 1.605 39.392 38.000 -0.355 0.000 1.366 155 I HN 0.089 nan 8.210 nan 0.000 0.466 156 L N 8.195 129.211 121.223 -0.345 0.000 2.281 156 L HA 0.348 4.688 4.340 0.000 0.000 0.285 156 L C -1.333 175.234 176.870 -0.505 0.000 1.074 156 L CA 0.286 54.928 54.840 -0.330 0.000 0.817 156 L CB 0.034 41.866 42.059 -0.378 0.000 1.168 156 L HN 0.294 nan 8.230 nan 0.000 0.434 157 Y N 4.903 125.068 120.300 -0.224 0.000 2.364 157 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 157 Y C -0.542 175.251 175.900 -0.179 0.000 0.975 157 Y CA -0.314 57.693 58.100 -0.155 0.000 1.089 157 Y CB 1.341 39.795 38.460 -0.010 0.000 1.192 157 Y HN 0.429 nan 8.280 nan 0.000 0.454 158 F N 2.826 122.885 119.950 0.182 0.000 2.411 158 F HA 0.348 4.875 4.527 0.000 0.000 0.350 158 F C 0.899 177.003 175.800 0.507 0.000 1.114 158 F CA -0.360 57.753 58.000 0.189 0.000 1.135 158 F CB 1.185 39.996 39.000 -0.315 0.000 1.120 158 F HN 0.409 nan 8.300 nan 0.000 0.495 159 V N 1.309 121.659 119.914 0.726 0.000 3.485 159 V HA 0.364 4.484 4.120 0.000 0.000 0.280 159 V C -0.937 175.458 176.094 0.501 0.000 1.495 159 V CA -0.228 62.379 62.300 0.511 0.000 1.018 159 V CB -0.254 31.620 31.823 0.085 0.000 0.818 159 V HN 0.655 nan 8.190 nan 0.000 0.436 160 Y N 0.739 121.305 120.300 0.443 0.000 2.552 160 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 160 Y C -1.049 175.002 175.900 0.253 0.000 1.094 160 Y CA -1.076 57.177 58.100 0.255 0.000 1.028 160 Y CB 2.294 40.850 38.460 0.160 0.000 1.321 160 Y HN 0.231 nan 8.280 nan 0.000 0.456 161 M N 5.530 124.895 119.600 -0.392 0.000 2.263 161 M HA 0.363 4.843 4.480 0.000 0.000 0.295 161 M C -2.029 173.988 176.300 -0.471 0.000 1.028 161 M CA -0.637 54.505 55.300 -0.262 0.000 0.921 161 M CB 1.028 33.407 32.600 -0.369 0.000 1.601 161 M HN 0.893 nan 8.290 nan 0.000 0.440 162 H N 3.056 121.930 119.070 -0.326 0.000 2.683 162 H HA 0.313 4.869 4.556 0.000 0.000 0.339 162 H C -0.248 174.946 175.328 -0.224 0.000 1.081 162 H CA 0.968 56.801 56.048 -0.358 0.000 1.432 162 H CB 0.653 30.106 29.762 -0.516 0.000 1.462 162 H HN 0.755 nan 8.280 nan 0.000 0.557 163 H N 4.129 122.736 119.070 -0.771 0.000 2.326 163 H HA 0.155 4.711 4.556 0.000 0.000 0.272 163 H C 0.055 175.124 175.328 -0.432 0.000 0.949 163 H CA 0.588 56.392 56.048 -0.406 0.000 1.175 163 H CB 0.887 30.524 29.762 -0.207 0.000 1.462 163 H HN 0.437 nan 8.280 nan 0.000 0.514 164 L N -0.527 120.432 121.223 -0.441 0.000 2.933 164 L HA 0.525 4.865 4.340 0.000 0.000 0.271 164 L C -1.153 175.748 176.870 0.052 0.000 1.071 164 L CA -0.799 53.929 54.840 -0.186 0.000 0.938 164 L CB 2.638 44.652 42.059 -0.075 0.000 1.534 164 L HN 0.053 nan 8.230 nan 0.000 0.396 165 E N 0.860 121.144 120.200 0.140 0.000 2.176 165 E HA 0.620 4.970 4.350 0.000 0.000 0.267 165 E C -1.041 175.574 176.600 0.025 0.000 0.893 165 E CA -0.728 55.789 56.400 0.195 0.000 0.761 165 E CB 2.044 31.914 29.700 0.284 0.000 1.133 165 E HN 0.625 nan 8.360 nan 0.000 0.409 166 L N 2.783 123.971 121.223 -0.058 0.000 2.476 166 L HA 0.224 4.564 4.340 0.000 0.000 0.255 166 L C 1.852 178.684 176.870 -0.065 0.000 1.218 166 L CA 0.230 55.010 54.840 -0.101 0.000 0.819 166 L CB 0.397 42.340 42.059 -0.195 0.000 1.119 166 L HN 0.894 nan 8.230 nan 0.000 0.485 167 G N 0.524 109.291 108.800 -0.055 0.000 2.469 167 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 167 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 167 G C 1.076 175.951 174.900 -0.041 0.000 1.136 167 G CA 0.972 46.051 45.100 -0.035 0.000 0.759 167 G HN 0.834 nan 8.290 nan 0.000 0.562 168 N N 0.237 118.901 118.700 -0.061 0.000 2.449 168 N HA 0.229 4.969 4.740 0.000 0.000 0.191 168 N C 1.512 176.974 175.510 -0.081 0.000 1.161 168 N CA 1.023 54.037 53.050 -0.061 0.000 0.863 168 N CB -0.082 38.368 38.487 -0.061 0.000 0.980 168 N HN 0.557 nan 8.380 nan 0.000 0.458 169 G N -1.189 107.552 108.800 -0.099 0.000 2.234 169 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 169 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 169 G C -0.003 174.702 174.900 -0.326 0.000 0.997 169 G CA 0.212 45.224 45.100 -0.146 0.000 0.623 169 G HN 0.449 nan 8.290 nan 0.000 0.514 170 S N 0.702 116.245 115.700 -0.261 0.000 2.572 170 S HA 0.490 4.960 4.470 0.000 0.000 0.279 170 S C 0.075 174.510 174.600 -0.275 0.000 1.341 170 S CA -0.124 57.910 58.200 -0.276 0.000 1.043 170 S CB 0.405 63.514 63.200 -0.152 0.000 0.887 170 S HN 0.517 nan 8.310 nan 0.000 0.516 171 H N -0.046 119.113 119.070 0.149 0.000 2.458 171 H HA 0.560 5.116 4.556 0.000 0.000 0.330 171 H C -0.615 174.872 175.328 0.266 0.000 1.111 171 H CA -0.737 55.479 56.048 0.280 0.000 1.245 171 H CB 0.983 31.003 29.762 0.430 0.000 1.456 171 H HN 0.220 nan 8.280 nan 0.000 0.488 172 V N 2.586 122.728 119.914 0.379 0.000 2.540 172 V HA 0.703 4.823 4.120 0.000 0.000 0.302 172 V C 0.409 176.602 176.094 0.164 0.000 1.035 172 V CA -0.383 62.061 62.300 0.240 0.000 0.873 172 V CB 1.655 33.501 31.823 0.038 0.000 0.992 172 V HN 1.013 nan 8.190 nan 0.000 0.428 173 G N 2.563 111.448 108.800 0.142 0.000 2.721 173 G HA2 0.793 4.753 3.960 0.000 0.000 0.296 173 G HA3 0.793 4.753 3.960 0.000 0.000 0.296 173 G C -0.855 173.928 174.900 -0.195 0.000 1.383 173 G CA 0.030 44.943 45.100 -0.311 0.000 0.788 173 G HN 0.924 nan 8.290 nan 0.000 0.500 174 S N -0.884 114.597 115.700 -0.365 0.000 2.709 174 S HA 0.742 5.212 4.470 0.000 0.000 0.302 174 S C -0.427 174.011 174.600 -0.269 0.000 1.127 174 S CA -0.748 57.258 58.200 -0.323 0.000 0.905 174 S CB 1.893 64.798 63.200 -0.491 0.000 1.151 174 S HN 1.106 nan 8.310 nan 0.000 0.510 175 N N -0.686 117.769 118.700 -0.409 0.000 2.478 175 N HA 0.376 5.116 4.740 0.000 0.000 0.275 175 N C -0.401 174.826 175.510 -0.472 0.000 1.221 175 N CA -1.167 51.719 53.050 -0.274 0.000 0.979 175 N CB -0.499 37.809 38.487 -0.298 0.000 1.202 175 N HN 0.543 nan 8.380 nan 0.000 0.564 176 F N -0.809 119.101 119.950 -0.066 0.000 2.816 176 F HA 0.153 4.680 4.527 0.000 0.000 0.302 176 F C 1.501 177.108 175.800 -0.321 0.000 1.178 176 F CA 0.239 58.092 58.000 -0.245 0.000 1.421 176 F CB -0.054 38.679 39.000 -0.444 0.000 1.114 176 F HN 0.429 nan 8.300 nan 0.000 0.573 177 E N -0.158 119.934 120.200 -0.179 0.000 2.479 177 E HA 0.130 4.480 4.350 0.000 0.000 0.193 177 E C 1.937 178.424 176.600 -0.189 0.000 1.049 177 E CA 0.587 56.890 56.400 -0.161 0.000 0.870 177 E CB -0.147 29.478 29.700 -0.125 0.000 0.944 177 E HN 0.325 nan 8.360 nan 0.000 0.492 178 G N 2.126 110.776 108.800 -0.250 0.000 2.160 178 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 178 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 178 G C -0.228 174.508 174.900 -0.273 0.000 1.008 178 G CA 0.391 45.338 45.100 -0.255 0.000 0.724 178 G HN 0.313 nan 8.290 nan 0.000 0.514 179 E N -0.718 119.300 120.200 -0.303 0.000 2.175 179 E HA 0.609 4.959 4.350 0.000 0.000 0.278 179 E C 0.170 176.543 176.600 -0.379 0.000 0.969 179 E CA -0.993 55.225 56.400 -0.302 0.000 0.796 179 E CB 1.350 30.880 29.700 -0.284 0.000 1.104 179 E HN 0.204 nan 8.360 nan 0.000 0.395 180 M N 3.078 122.487 119.600 -0.317 0.000 2.162 180 M HA 0.165 4.645 4.480 0.000 0.000 0.356 180 M C -1.240 174.965 176.300 -0.159 0.000 1.303 180 M CA -0.132 55.007 55.300 -0.268 0.000 1.116 180 M CB 0.158 32.630 32.600 -0.213 0.000 1.632 180 M HN 0.412 nan 8.290 nan 0.000 0.469 181 Y N 3.608 123.882 120.300 -0.044 0.000 2.712 181 Y HA 0.259 4.809 4.550 0.000 0.000 0.333 181 Y C 1.578 177.519 175.900 0.069 0.000 1.225 181 Y CA 1.443 59.568 58.100 0.043 0.000 1.499 181 Y CB 0.345 38.896 38.460 0.152 0.000 1.288 181 Y HN 0.969 nan 8.280 nan 0.000 0.575 182 G N 1.390 110.263 108.800 0.123 0.000 2.220 182 G HA2 -0.230 3.730 3.960 0.000 0.000 0.269 182 G HA3 -0.230 3.730 3.960 0.000 0.000 0.269 182 G C 1.124 175.705 174.900 -0.532 0.000 0.977 182 G CA 0.581 45.593 45.100 -0.148 0.000 0.634 182 G HN 1.899 nan 8.290 nan 0.000 0.539 183 G N -1.756 106.861 108.800 -0.306 0.000 2.168 183 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 183 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 183 G C 0.461 175.190 174.900 -0.286 0.000 0.977 183 G CA 0.850 45.774 45.100 -0.293 0.000 0.659 183 G HN 1.390 nan 8.290 nan 0.000 0.533 184 Y N 1.529 121.808 120.300 -0.036 0.000 2.457 184 Y HA 0.383 4.933 4.550 0.000 0.000 0.341 184 Y C 1.313 177.176 175.900 -0.063 0.000 1.240 184 Y CA 0.200 58.280 58.100 -0.033 0.000 1.437 184 Y CB 0.455 38.908 38.460 -0.012 0.000 1.328 184 Y HN 0.506 nan 8.280 nan 0.000 0.588 185 E N 0.933 121.196 120.200 0.105 0.000 2.283 185 E HA 0.152 4.502 4.350 0.000 0.000 0.271 185 E C -1.108 175.519 176.600 0.045 0.000 1.031 185 E CA -0.959 55.463 56.400 0.036 0.000 0.868 185 E CB 0.820 30.543 29.700 0.039 0.000 1.094 185 E HN 0.542 nan 8.360 nan 0.000 0.401 186 D N 3.137 123.554 120.400 0.029 0.000 2.619 186 D HA 0.070 4.710 4.640 0.000 0.000 0.224 186 D C -0.508 175.895 176.300 0.171 0.000 1.133 186 D CA -0.297 53.760 54.000 0.095 0.000 1.017 186 D CB 0.152 41.010 40.800 0.098 0.000 1.077 186 D HN 0.211 nan 8.370 nan 0.000 0.503 187 Q N 0.960 120.812 119.800 0.086 0.000 2.416 187 Q HA 0.325 4.665 4.340 0.000 0.000 0.281 187 Q C -2.510 173.492 176.000 0.003 0.000 1.067 187 Q CA -1.687 54.145 55.803 0.049 0.000 0.809 187 Q CB 2.707 31.471 28.738 0.045 0.000 1.418 187 Q HN 0.142 nan 8.270 nan 0.000 0.411 188 P HA 0.030 nan 4.420 nan 0.000 0.237 188 P C -0.221 177.070 177.300 -0.016 0.000 1.723 188 P CA 0.173 63.254 63.100 -0.031 0.000 0.882 188 P CB -0.172 31.501 31.700 -0.045 0.000 1.810 189 S N -0.556 115.142 115.700 -0.003 0.000 2.707 189 S HA 0.451 4.921 4.470 0.000 0.000 0.276 189 S C 0.764 175.366 174.600 0.004 0.000 1.179 189 S CA -0.808 57.394 58.200 0.004 0.000 0.992 189 S CB 0.967 64.177 63.200 0.015 0.000 1.030 189 S HN 0.007 nan 8.310 nan 0.000 0.554 190 M N 0.841 120.444 119.600 0.006 0.000 2.854 190 M HA 0.186 4.666 4.480 0.000 0.000 0.251 190 M C 0.565 176.873 176.300 0.013 0.000 1.301 190 M CA -0.086 55.217 55.300 0.004 0.000 1.059 190 M CB -0.450 32.151 32.600 0.002 0.000 1.419 190 M HN 0.755 nan 8.290 nan 0.000 0.467 191 Q N 1.929 121.745 119.800 0.027 0.000 2.308 191 Q HA 0.066 4.406 4.340 0.000 0.000 0.313 191 Q C -1.015 175.013 176.000 0.046 0.000 1.075 191 Q CA 0.528 56.369 55.803 0.064 0.000 0.995 191 Q CB 0.559 29.351 28.738 0.090 0.000 1.107 191 Q HN 0.505 nan 8.270 nan 0.000 0.380 192 L N 3.644 124.914 121.223 0.078 0.000 2.343 192 L HA 0.201 4.541 4.340 0.000 0.000 0.275 192 L C 1.290 178.244 176.870 0.139 0.000 1.056 192 L CA -0.352 54.525 54.840 0.062 0.000 0.804 192 L CB 1.242 43.331 42.059 0.049 0.000 1.203 192 L HN 0.827 nan 8.230 nan 0.000 0.440 193 E N 1.886 122.125 120.200 0.066 0.000 2.028 193 E HA 0.093 4.444 4.350 0.000 0.000 0.190 193 E C 0.665 177.376 176.600 0.185 0.000 0.984 193 E CA 0.868 57.340 56.400 0.120 0.000 0.800 193 E CB 0.231 29.928 29.700 -0.006 0.000 0.758 193 E HN 0.854 nan 8.360 nan 0.000 0.448 194 G N -0.611 108.243 108.800 0.090 0.000 2.479 194 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 194 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 194 G C -0.569 174.350 174.900 0.031 0.000 1.295 194 G CA -0.444 44.694 45.100 0.064 0.000 0.922 194 G HN 0.176 nan 8.290 nan 0.000 0.582 195 T N 0.281 114.842 114.554 0.012 0.000 2.870 195 T HA 0.399 4.749 4.350 0.000 0.000 0.300 195 T C 0.666 175.356 174.700 -0.016 0.000 0.989 195 T CA 0.169 62.263 62.100 -0.010 0.000 1.139 195 T CB 1.069 69.924 68.868 -0.022 0.000 0.920 195 T HN 0.826 nan 8.240 nan 0.000 0.537 196 N N 2.183 120.862 118.700 -0.035 0.000 2.488 196 N HA 0.290 5.030 4.740 0.000 0.000 0.274 196 N C -1.050 174.403 175.510 -0.095 0.000 1.111 196 N CA -0.409 52.610 53.050 -0.052 0.000 0.974 196 N CB 0.645 39.093 38.487 -0.066 0.000 1.089 196 N HN 0.376 nan 8.380 nan 0.000 0.465 197 V N 4.788 124.645 119.914 -0.095 0.000 2.357 197 V HA 0.302 4.422 4.120 0.000 0.000 0.284 197 V C 0.258 176.236 176.094 -0.192 0.000 1.018 197 V CA -0.795 61.422 62.300 -0.137 0.000 0.841 197 V CB 1.232 33.016 31.823 -0.064 0.000 0.991 197 V HN 0.703 nan 8.190 nan 0.000 0.437 198 M N 2.959 122.313 119.600 -0.410 0.000 2.239 198 M HA 0.142 4.622 4.480 0.000 0.000 0.348 198 M C 0.749 176.948 176.300 -0.169 0.000 1.239 198 M CA 0.529 55.561 55.300 -0.446 0.000 1.114 198 M CB 0.962 32.934 32.600 -1.046 0.000 1.641 198 M HN 0.683 nan 8.290 nan 0.000 0.453 199 S N 1.968 117.654 115.700 -0.023 0.000 2.429 199 S HA 0.096 4.566 4.470 0.000 0.000 0.292 199 S C 1.143 175.892 174.600 0.247 0.000 1.183 199 S CA -0.445 57.822 58.200 0.112 0.000 1.088 199 S CB 0.355 63.610 63.200 0.092 0.000 1.018 199 S HN 0.686 nan 8.310 nan 0.000 0.511 200 S N 4.519 120.447 115.700 0.381 0.000 2.368 200 S HA -0.111 4.359 4.470 0.000 0.000 0.225 200 S C 1.310 176.065 174.600 0.257 0.000 1.030 200 S CA 1.499 59.962 58.200 0.438 0.000 0.999 200 S CB -0.402 63.115 63.200 0.528 0.000 0.844 200 S HN 0.814 nan 8.310 nan 0.000 0.459 201 D N 1.661 122.234 120.400 0.288 0.000 2.104 201 D HA -0.075 4.565 4.640 0.000 0.000 0.194 201 D C 1.765 178.300 176.300 0.393 0.000 0.994 201 D CA 0.992 55.238 54.000 0.411 0.000 0.830 201 D CB -0.544 40.470 40.800 0.355 0.000 0.959 201 D HN 0.247 nan 8.370 nan 0.000 0.452 202 N N -0.155 118.710 118.700 0.276 0.000 2.244 202 N HA -0.080 4.660 4.740 0.000 0.000 0.183 202 N C 1.923 177.586 175.510 0.255 0.000 1.016 202 N CA 0.308 53.510 53.050 0.253 0.000 0.866 202 N CB -0.344 38.241 38.487 0.163 0.000 0.980 202 N HN 0.092 nan 8.380 nan 0.000 0.430 203 V N 0.509 120.555 119.914 0.220 0.000 2.307 203 V HA -0.149 3.971 4.120 0.000 0.000 0.245 203 V C 2.374 178.557 176.094 0.148 0.000 1.045 203 V CA 1.066 63.496 62.300 0.217 0.000 1.024 203 V CB -0.556 31.436 31.823 0.282 0.000 0.651 203 V HN 0.053 nan 8.190 nan 0.000 0.449 204 V N 0.571 120.487 119.914 0.002 0.000 2.282 204 V HA -0.325 3.795 4.120 0.000 0.000 0.249 204 V C 2.772 178.894 176.094 0.047 0.000 1.057 204 V CA 2.236 64.399 62.300 -0.228 0.000 1.032 204 V CB -1.299 30.069 31.823 -0.759 0.000 0.645 204 V HN 0.569 nan 8.190 nan 0.000 0.447 205 A N -0.429 122.598 122.820 0.345 0.000 1.917 205 A HA -0.290 4.030 4.320 0.000 0.000 0.219 205 A C 2.123 179.890 177.584 0.305 0.000 1.182 205 A CA 2.316 54.630 52.037 0.462 0.000 0.633 205 A CB -0.765 18.500 19.000 0.442 0.000 0.819 205 A HN 0.591 nan 8.150 nan 0.000 0.448 206 F N 0.500 120.498 119.950 0.080 0.000 2.146 206 F HA -0.075 4.452 4.527 0.000 0.000 0.298 206 F C 1.813 177.554 175.800 -0.100 0.000 1.096 206 F CA 1.524 59.505 58.000 -0.030 0.000 1.275 206 F CB -0.254 38.725 39.000 -0.034 0.000 1.008 206 F HN 0.134 nan 8.300 nan 0.000 0.480 207 L N -1.093 119.971 121.223 -0.264 0.000 2.141 207 L HA -0.232 4.108 4.340 0.000 0.000 0.209 207 L C 2.283 178.993 176.870 -0.267 0.000 1.094 207 L CA 1.337 55.866 54.840 -0.518 0.000 0.763 207 L CB -0.977 40.748 42.059 -0.556 0.000 0.908 207 L HN 0.179 nan 8.230 nan 0.000 0.437 208 Y N -0.225 120.022 120.300 -0.089 0.000 2.242 208 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 208 Y C 2.667 178.543 175.900 -0.041 0.000 1.137 208 Y CA 0.852 58.944 58.100 -0.013 0.000 1.181 208 Y CB -0.250 38.249 38.460 0.064 0.000 0.989 208 Y HN 0.136 nan 8.280 nan 0.000 0.527 209 A N 0.100 122.946 122.820 0.044 0.000 1.933 209 A HA -0.171 4.149 4.320 0.000 0.000 0.218 209 A C 2.379 179.897 177.584 -0.109 0.000 1.175 209 A CA 1.677 53.681 52.037 -0.054 0.000 0.628 209 A CB -1.122 17.799 19.000 -0.131 0.000 0.814 209 A HN 0.417 nan 8.150 nan 0.000 0.444 210 A N -0.244 122.451 122.820 -0.208 0.000 1.902 210 A HA -0.022 4.298 4.320 0.000 0.000 0.217 210 A C 2.149 179.730 177.584 -0.004 0.000 1.181 210 A CA 1.436 53.393 52.037 -0.134 0.000 0.623 210 A CB -0.566 18.310 19.000 -0.206 0.000 0.818 210 A HN 0.473 nan 8.150 nan 0.000 0.443 211 L N -0.732 120.509 121.223 0.030 0.000 2.083 211 L HA -0.161 4.179 4.340 0.000 0.000 0.209 211 L C 2.414 179.293 176.870 0.016 0.000 1.083 211 L CA 1.174 56.012 54.840 -0.003 0.000 0.752 211 L CB -0.478 41.592 42.059 0.017 0.000 0.899 211 L HN 0.367 nan 8.230 nan 0.000 0.433 212 I N -0.319 120.276 120.570 0.042 0.000 2.315 212 I HA -0.287 3.883 4.170 0.000 0.000 0.248 212 I C 2.146 178.262 176.117 -0.003 0.000 1.117 212 I CA 1.238 62.559 61.300 0.034 0.000 1.404 212 I CB -0.353 37.658 38.000 0.018 0.000 1.071 212 I HN 0.356 nan 8.210 nan 0.000 0.419 213 N N 0.764 119.453 118.700 -0.017 0.000 2.521 213 N HA -0.064 4.676 4.740 0.000 0.000 0.188 213 N C 1.220 176.730 175.510 0.000 0.000 1.146 213 N CA 0.777 53.819 53.050 -0.015 0.000 0.893 213 N CB 0.255 38.731 38.487 -0.018 0.000 0.975 213 N HN 0.474 nan 8.380 nan 0.000 0.451 214 G N 0.899 109.696 108.800 -0.005 0.000 2.157 214 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 214 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 214 G C -0.463 174.432 174.900 -0.009 0.000 0.979 214 G CA -0.129 44.966 45.100 -0.008 0.000 0.650 214 G HN 0.501 nan 8.290 nan 0.000 0.529 215 E N 0.212 120.413 120.200 0.002 0.000 2.109 215 E HA 0.532 4.882 4.350 0.000 0.000 0.278 215 E C 1.075 177.562 176.600 -0.188 0.000 0.954 215 E CA -0.642 55.780 56.400 0.037 0.000 0.779 215 E CB 0.527 30.335 29.700 0.180 0.000 1.093 215 E HN 0.584 nan 8.360 nan 0.000 0.401 216 R N 3.612 123.921 120.500 -0.319 0.000 2.566 216 R HA 0.080 4.420 4.340 0.000 0.000 0.388 216 R C 1.134 176.967 176.300 -0.779 0.000 0.989 216 R CA -0.405 55.254 56.100 -0.734 0.000 1.164 216 R CB -0.079 29.969 30.300 -0.421 0.000 1.459 216 R HN 0.653 nan 8.270 nan 0.000 0.553 217 W N 1.916 122.939 121.300 -0.462 0.000 2.331 217 W HA -0.216 4.444 4.660 -0.000 0.000 0.291 217 W C 0.665 177.002 176.519 -0.303 0.000 1.214 217 W CA 0.736 57.913 57.345 -0.280 0.000 1.228 217 W CB -0.892 28.505 29.460 -0.106 0.000 1.135 217 W HN 0.127 nan 8.180 nan 0.000 0.537 218 F N 0.959 120.351 119.950 -0.930 0.000 2.811 218 F HA 0.450 4.977 4.527 0.000 0.000 0.301 218 F C 0.402 175.909 175.800 -0.488 0.000 1.151 218 F CA -0.890 56.553 58.000 -0.928 0.000 1.412 218 F CB -1.462 36.616 39.000 -1.537 0.000 1.113 218 F HN -0.338 nan 8.300 nan 0.000 0.579 219 V N 2.398 121.926 119.914 -0.644 0.000 2.406 219 V HA 0.358 4.478 4.120 0.000 0.000 0.272 219 V C 0.599 176.561 176.094 -0.220 0.000 1.043 219 V CA -0.002 62.087 62.300 -0.353 0.000 0.915 219 V CB 0.970 32.552 31.823 -0.402 0.000 0.988 219 V HN 0.544 nan 8.190 nan 0.000 0.466 220 T N 1.406 115.875 114.554 -0.142 0.000 2.797 220 T HA 0.310 4.660 4.350 0.000 0.000 0.267 220 T C 0.831 175.480 174.700 -0.085 0.000 0.986 220 T CA -0.657 61.387 62.100 -0.093 0.000 0.999 220 T CB 0.829 69.660 68.868 -0.062 0.000 1.508 220 T HN 0.364 nan 8.240 nan 0.000 0.595 221 N N 0.479 119.141 118.700 -0.062 0.000 2.463 221 N HA 0.117 4.857 4.740 0.000 0.000 0.181 221 N C 0.177 175.654 175.510 -0.055 0.000 1.078 221 N CA 0.352 53.370 53.050 -0.054 0.000 0.902 221 N CB -0.192 38.271 38.487 -0.040 0.000 0.970 221 N HN 0.580 nan 8.380 nan 0.000 0.451 222 T N 0.289 114.806 114.554 -0.062 0.000 2.909 222 T HA 0.476 4.826 4.350 0.000 0.000 0.286 222 T C 0.203 174.855 174.700 -0.081 0.000 1.002 222 T CA -0.297 61.764 62.100 -0.064 0.000 1.074 222 T CB 1.733 70.563 68.868 -0.063 0.000 0.984 222 T HN -0.141 nan 8.240 nan 0.000 0.495 223 S N 1.702 117.357 115.700 -0.075 0.000 2.632 223 S HA 0.755 5.225 4.470 0.000 0.000 0.289 223 S C -0.931 173.622 174.600 -0.079 0.000 1.115 223 S CA -0.884 57.266 58.200 -0.083 0.000 0.889 223 S CB 1.857 65.019 63.200 -0.064 0.000 1.116 223 S HN 0.755 nan 8.310 nan 0.000 0.486 224 M N 2.493 122.043 119.600 -0.084 0.000 2.324 224 M HA 0.428 4.908 4.480 0.000 0.000 0.288 224 M C -0.370 175.912 176.300 -0.029 0.000 1.097 224 M CA -0.461 54.803 55.300 -0.060 0.000 0.928 224 M CB 1.822 34.369 32.600 -0.088 0.000 1.648 224 M HN 0.827 nan 8.290 nan 0.000 0.460 225 S N 3.051 118.753 115.700 0.002 0.000 2.600 225 S HA 0.152 4.622 4.470 0.000 0.000 0.265 225 S C 0.803 175.443 174.600 0.066 0.000 1.325 225 S CA -0.646 57.568 58.200 0.024 0.000 1.002 225 S CB 1.011 64.228 63.200 0.029 0.000 0.921 225 S HN 0.847 nan 8.310 nan 0.000 0.554 226 L N 1.432 122.695 121.223 0.067 0.000 1.989 226 L HA -0.109 4.231 4.340 0.000 0.000 0.211 226 L C 2.718 179.679 176.870 0.151 0.000 1.071 226 L CA 2.510 57.417 54.840 0.112 0.000 0.749 226 L CB -1.263 40.850 42.059 0.091 0.000 0.890 226 L HN 0.995 nan 8.230 nan 0.000 0.431 227 E N -1.610 118.652 120.200 0.104 0.000 2.150 227 E HA -0.159 4.191 4.350 0.000 0.000 0.193 227 E C 1.923 178.580 176.600 0.094 0.000 0.985 227 E CA 1.380 57.837 56.400 0.094 0.000 0.814 227 E CB -0.452 29.287 29.700 0.066 0.000 0.752 227 E HN 0.502 nan 8.360 nan 0.000 0.466 228 S N 0.402 116.155 115.700 0.088 0.000 2.368 228 S HA -0.141 4.329 4.470 0.000 0.000 0.224 228 S C 1.602 176.265 174.600 0.105 0.000 1.029 228 S CA 1.094 59.340 58.200 0.077 0.000 0.988 228 S CB -0.518 62.711 63.200 0.048 0.000 0.838 228 S HN 0.439 nan 8.310 nan 0.000 0.462 229 Y N 3.354 123.672 120.300 0.030 0.000 2.097 229 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 229 Y C 2.036 178.042 175.900 0.176 0.000 1.152 229 Y CA 1.667 59.796 58.100 0.049 0.000 1.136 229 Y CB -0.606 37.845 38.460 -0.016 0.000 0.975 229 Y HN 0.162 nan 8.280 nan 0.000 0.498 230 N N -0.328 118.460 118.700 0.146 0.000 2.149 230 N HA -0.169 4.571 4.740 0.000 0.000 0.188 230 N C 1.923 177.440 175.510 0.012 0.000 1.019 230 N CA 2.082 55.181 53.050 0.082 0.000 0.857 230 N CB -0.883 37.693 38.487 0.149 0.000 0.997 230 N HN 0.668 nan 8.380 nan 0.000 0.426 231 T N -2.707 111.871 114.554 0.040 0.000 2.777 231 T HA -0.161 4.189 4.350 0.000 0.000 0.266 231 T C 1.809 176.522 174.700 0.021 0.000 1.040 231 T CA 0.873 62.991 62.100 0.030 0.000 1.141 231 T CB -0.774 68.123 68.868 0.047 0.000 0.868 231 T HN 0.416 nan 8.240 nan 0.000 0.444 232 W N 2.449 123.639 121.300 -0.183 0.000 2.355 232 W HA 0.073 4.733 4.660 0.000 0.000 0.309 232 W C 2.656 179.025 176.519 -0.251 0.000 1.206 232 W CA 1.581 58.800 57.345 -0.211 0.000 1.284 232 W CB -0.649 28.652 29.460 -0.265 0.000 1.145 232 W HN 0.353 nan 8.180 nan 0.000 0.502 233 A N 0.871 123.569 122.820 -0.203 0.000 1.917 233 A HA -0.275 4.045 4.320 0.000 0.000 0.219 233 A C 1.940 179.373 177.584 -0.251 0.000 1.182 233 A CA 2.145 53.983 52.037 -0.331 0.000 0.633 233 A CB -0.904 17.986 19.000 -0.182 0.000 0.819 233 A HN 0.193 nan 8.150 nan 0.000 0.448 234 K N -0.698 119.610 120.400 -0.153 0.000 2.362 234 K HA -0.083 4.237 4.320 0.000 0.000 0.202 234 K C 1.069 177.580 176.600 -0.147 0.000 1.045 234 K CA 1.534 57.759 56.287 -0.104 0.000 0.936 234 K CB -0.601 31.864 32.500 -0.058 0.000 0.747 234 K HN 0.484 nan 8.250 nan 0.000 0.467 235 T N -0.166 114.235 114.554 -0.255 0.000 3.043 235 T HA 0.171 4.521 4.350 0.000 0.000 0.272 235 T C 0.458 174.942 174.700 -0.360 0.000 0.990 235 T CA -0.243 61.703 62.100 -0.256 0.000 0.897 235 T CB 0.251 68.984 68.868 -0.226 0.000 1.111 235 T HN 0.130 nan 8.240 nan 0.000 0.529 236 N N 0.846 119.253 118.700 -0.489 0.000 2.305 236 N HA 0.112 4.852 4.740 0.000 0.000 0.248 236 N C -0.408 175.001 175.510 -0.169 0.000 1.290 236 N CA 0.051 52.808 53.050 -0.487 0.000 0.873 236 N CB 1.064 38.831 38.487 -1.200 0.000 1.261 236 N HN -0.000 nan 8.380 nan 0.000 0.504 237 S N 0.485 116.108 115.700 -0.129 0.000 3.682 237 S HA -0.186 4.284 4.470 0.000 0.000 0.354 237 S C -0.486 174.047 174.600 -0.112 0.000 1.034 237 S CA 0.686 58.829 58.200 -0.095 0.000 1.084 237 S CB -1.621 61.507 63.200 -0.121 0.000 0.903 237 S HN 0.356 nan 8.310 nan 0.000 0.470 238 F N 0.916 120.793 119.950 -0.121 0.000 2.577 238 F HA 0.560 5.087 4.527 -0.000 0.000 0.318 238 F C 0.977 176.799 175.800 0.037 0.000 1.065 238 F CA -0.264 57.746 58.000 0.016 0.000 0.929 238 F CB 1.479 40.561 39.000 0.137 0.000 1.237 238 F HN 0.131 nan 8.300 nan 0.000 0.468 239 T N -1.362 113.357 114.554 0.276 0.000 2.849 239 T HA 0.322 4.672 4.350 0.000 0.000 0.284 239 T C -0.063 174.804 174.700 0.279 0.000 1.004 239 T CA -0.864 61.361 62.100 0.207 0.000 1.021 239 T CB 0.744 69.717 68.868 0.175 0.000 1.013 239 T HN 0.556 nan 8.240 nan 0.000 0.527 240 E N 0.025 120.350 120.200 0.208 0.000 2.398 240 E HA 0.234 4.585 4.350 0.000 0.000 0.263 240 E C -0.447 176.321 176.600 0.280 0.000 1.046 240 E CA -0.564 55.977 56.400 0.235 0.000 0.908 240 E CB 0.633 30.428 29.700 0.159 0.000 0.963 240 E HN 0.461 nan 8.360 nan 0.000 0.431 241 L N 3.025 124.447 121.223 0.331 0.000 2.360 241 L HA -0.017 4.323 4.340 0.000 0.000 0.276 241 L C 1.345 178.344 176.870 0.214 0.000 1.121 241 L CA 0.514 55.514 54.840 0.267 0.000 0.845 241 L CB 1.008 43.182 42.059 0.193 0.000 1.143 241 L HN 0.663 nan 8.230 nan 0.000 0.452 242 S N 2.362 118.182 115.700 0.200 0.000 2.359 242 S HA -0.097 4.373 4.470 0.000 0.000 0.223 242 S C 0.816 175.496 174.600 0.133 0.000 1.039 242 S CA 0.930 59.216 58.200 0.144 0.000 1.042 242 S CB -0.394 62.874 63.200 0.113 0.000 0.915 242 S HN 0.817 nan 8.310 nan 0.000 0.439 243 S N -1.212 114.587 115.700 0.165 0.000 2.586 243 S HA 0.405 4.875 4.470 0.000 0.000 0.277 243 S C 0.378 175.111 174.600 0.222 0.000 1.131 243 S CA -0.015 58.270 58.200 0.143 0.000 0.848 243 S CB 0.867 64.116 63.200 0.081 0.000 1.091 243 S HN 0.589 nan 8.310 nan 0.000 0.453 244 T N -0.097 114.572 114.554 0.192 0.000 3.085 244 T HA 0.079 4.429 4.350 0.000 0.000 0.263 244 T C 0.837 175.673 174.700 0.227 0.000 1.127 244 T CA 1.182 63.443 62.100 0.268 0.000 1.103 244 T CB -0.444 68.512 68.868 0.147 0.000 0.921 244 T HN 0.534 nan 8.240 nan 0.000 0.510 245 D N 2.184 122.647 120.400 0.105 0.000 2.178 245 D HA 0.043 4.683 4.640 0.000 0.000 0.201 245 D C 2.336 178.597 176.300 -0.064 0.000 0.980 245 D CA 1.246 55.261 54.000 0.025 0.000 0.842 245 D CB -0.537 40.264 40.800 0.003 0.000 0.948 245 D HN 0.592 nan 8.370 nan 0.000 0.472 246 A N -0.098 122.621 122.820 -0.168 0.000 2.076 246 A HA -0.139 4.181 4.320 0.000 0.000 0.220 246 A C 1.348 178.529 177.584 -0.672 0.000 1.160 246 A CA 0.886 52.651 52.037 -0.453 0.000 0.653 246 A CB -0.653 17.966 19.000 -0.635 0.000 0.801 246 A HN 0.211 nan 8.150 nan 0.000 0.455 247 F N -1.418 118.508 119.950 -0.040 0.000 2.639 247 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 247 F C 2.137 177.811 175.800 -0.212 0.000 1.097 247 F CA 0.322 58.243 58.000 -0.133 0.000 1.294 247 F CB -0.094 38.874 39.000 -0.053 0.000 1.027 247 F HN 0.140 nan 8.300 nan 0.000 0.550 248 S N 0.778 116.453 115.700 -0.042 0.000 2.370 248 S HA -0.226 4.244 4.470 0.000 0.000 0.226 248 S C 2.323 176.858 174.600 -0.109 0.000 1.033 248 S CA 1.418 59.587 58.200 -0.051 0.000 1.011 248 S CB -0.199 62.977 63.200 -0.039 0.000 0.852 248 S HN 0.483 nan 8.310 nan 0.000 0.457 249 M N 0.535 120.053 119.600 -0.137 0.000 2.159 249 M HA -0.083 4.397 4.480 0.000 0.000 0.263 249 M C 1.825 178.003 176.300 -0.204 0.000 1.063 249 M CA 1.508 56.710 55.300 -0.163 0.000 1.110 249 M CB -0.487 32.014 32.600 -0.164 0.000 1.374 249 M HN 0.390 nan 8.290 nan 0.000 0.411 250 L N -0.070 120.991 121.223 -0.270 0.000 2.056 250 L HA -0.122 4.218 4.340 0.000 0.000 0.207 250 L C 2.770 179.351 176.870 -0.482 0.000 1.078 250 L CA 1.126 55.716 54.840 -0.417 0.000 0.749 250 L CB -1.017 40.598 42.059 -0.740 0.000 0.901 250 L HN 0.329 nan 8.230 nan 0.000 0.433 251 A N 0.161 122.698 122.820 -0.473 0.000 1.902 251 A HA -0.179 4.141 4.320 0.000 0.000 0.217 251 A C 2.519 180.090 177.584 -0.022 0.000 1.181 251 A CA 1.860 53.849 52.037 -0.079 0.000 0.623 251 A CB -0.733 18.288 19.000 0.034 0.000 0.818 251 A HN 0.396 nan 8.150 nan 0.000 0.443 252 A N -0.523 122.255 122.820 -0.070 0.000 1.930 252 A HA -0.091 4.229 4.320 0.000 0.000 0.217 252 A C 2.096 179.650 177.584 -0.050 0.000 1.175 252 A CA 1.577 53.583 52.037 -0.052 0.000 0.627 252 A CB -0.313 18.646 19.000 -0.069 0.000 0.815 252 A HN 0.371 nan 8.150 nan 0.000 0.443 253 K N -0.190 120.164 120.400 -0.077 0.000 2.057 253 K HA -0.116 4.204 4.320 0.000 0.000 0.207 253 K C 2.075 178.692 176.600 0.029 0.000 1.049 253 K CA 1.937 58.200 56.287 -0.041 0.000 0.931 253 K CB -0.765 31.711 32.500 -0.041 0.000 0.714 253 K HN 0.724 nan 8.250 nan 0.000 0.440 254 T N -3.399 111.195 114.554 0.066 0.000 3.065 254 T HA 0.181 4.531 4.350 0.000 0.000 0.252 254 T C 1.434 176.172 174.700 0.065 0.000 1.099 254 T CA 0.801 62.961 62.100 0.100 0.000 1.063 254 T CB 0.320 69.314 68.868 0.210 0.000 0.948 254 T HN 0.331 nan 8.240 nan 0.000 0.506 255 G N 1.177 110.009 108.800 0.054 0.000 2.184 255 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 255 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 255 G C -0.122 174.801 174.900 0.038 0.000 0.975 255 G CA 0.005 45.123 45.100 0.030 0.000 0.642 255 G HN 0.633 nan 8.290 nan 0.000 0.536 256 Q N 1.042 120.896 119.800 0.090 0.000 2.307 256 Q HA 0.569 4.909 4.340 0.000 0.000 0.262 256 Q C 0.645 176.721 176.000 0.126 0.000 0.961 256 Q CA 0.226 56.066 55.803 0.062 0.000 0.882 256 Q CB 1.666 30.403 28.738 -0.002 0.000 1.264 256 Q HN 0.751 nan 8.270 nan 0.000 0.446 257 S N 0.440 116.168 115.700 0.047 0.000 2.584 257 S HA 0.135 4.605 4.470 0.000 0.000 0.270 257 S C 1.233 175.866 174.600 0.055 0.000 1.346 257 S CA -0.580 57.657 58.200 0.061 0.000 1.018 257 S CB 0.685 63.890 63.200 0.008 0.000 0.899 257 S HN 0.379 nan 8.310 nan 0.000 0.542 258 V N 2.012 121.976 119.914 0.085 0.000 2.427 258 V HA -0.092 4.028 4.120 0.000 0.000 0.248 258 V C 2.522 178.532 176.094 -0.140 0.000 1.051 258 V CA 2.133 64.428 62.300 -0.007 0.000 1.048 258 V CB -1.295 30.538 31.823 0.017 0.000 0.666 258 V HN 0.888 nan 8.190 nan 0.000 0.456 259 E N -0.106 120.043 120.200 -0.085 0.000 2.160 259 E HA -0.188 4.162 4.350 0.000 0.000 0.195 259 E C 2.232 178.750 176.600 -0.138 0.000 0.991 259 E CA 0.827 57.163 56.400 -0.106 0.000 0.810 259 E CB -0.209 29.458 29.700 -0.055 0.000 0.742 259 E HN 0.338 nan 8.360 nan 0.000 0.466 260 K N 0.152 120.472 120.400 -0.132 0.000 2.057 260 K HA -0.026 4.294 4.320 0.000 0.000 0.206 260 K C 2.015 178.491 176.600 -0.207 0.000 1.050 260 K CA 0.850 57.047 56.287 -0.149 0.000 0.935 260 K CB -0.306 32.113 32.500 -0.134 0.000 0.715 260 K HN 0.246 nan 8.250 nan 0.000 0.439 261 L N 0.635 121.690 121.223 -0.279 0.000 2.217 261 L HA -0.081 4.259 4.340 0.000 0.000 0.211 261 L C 2.306 178.948 176.870 -0.381 0.000 1.107 261 L CA 0.604 55.228 54.840 -0.359 0.000 0.783 261 L CB -0.425 41.307 42.059 -0.545 0.000 0.919 261 L HN 0.092 nan 8.230 nan 0.000 0.442 262 L N -0.256 120.735 121.223 -0.386 0.000 2.093 262 L HA -0.221 4.119 4.340 0.000 0.000 0.208 262 L C 2.145 178.826 176.870 -0.315 0.000 1.085 262 L CA 1.403 55.966 54.840 -0.461 0.000 0.755 262 L CB -0.503 41.296 42.059 -0.433 0.000 0.904 262 L HN 0.271 nan 8.230 nan 0.000 0.435 263 D N -0.410 119.839 120.400 -0.252 0.000 2.117 263 D HA -0.155 4.485 4.640 0.000 0.000 0.198 263 D C 2.232 178.379 176.300 -0.255 0.000 0.982 263 D CA 1.181 55.039 54.000 -0.237 0.000 0.828 263 D CB 0.228 40.925 40.800 -0.171 0.000 0.967 263 D HN 0.055 nan 8.370 nan 0.000 0.464 264 S N -0.372 115.186 115.700 -0.237 0.000 2.387 264 S HA -0.168 4.302 4.470 0.000 0.000 0.230 264 S C 2.032 176.462 174.600 -0.282 0.000 1.035 264 S CA 0.770 58.832 58.200 -0.230 0.000 1.014 264 S CB -0.317 62.762 63.200 -0.202 0.000 0.836 264 S HN 0.354 nan 8.310 nan 0.000 0.466 265 I N 0.956 121.331 120.570 -0.325 0.000 2.163 265 I HA -0.174 3.996 4.170 0.000 0.000 0.243 265 I C 2.178 178.086 176.117 -0.348 0.000 1.085 265 I CA 0.999 62.113 61.300 -0.309 0.000 1.347 265 I CB -0.484 37.320 38.000 -0.326 0.000 1.044 265 I HN 0.164 nan 8.210 nan 0.000 0.408 266 V N 0.851 120.429 119.914 -0.561 0.000 2.287 266 V HA -0.288 3.832 4.120 0.000 0.000 0.248 266 V C 2.498 178.469 176.094 -0.205 0.000 1.053 266 V CA 1.925 63.841 62.300 -0.640 0.000 1.027 266 V CB -0.782 30.507 31.823 -0.890 0.000 0.646 266 V HN 0.393 nan 8.190 nan 0.000 0.447 267 R N -0.503 119.900 120.500 -0.162 0.000 2.115 267 R HA 0.019 4.359 4.340 0.000 0.000 0.226 267 R C 2.166 178.483 176.300 0.029 0.000 1.100 267 R CA 1.037 57.111 56.100 -0.044 0.000 0.980 267 R CB -0.273 29.998 30.300 -0.049 0.000 0.875 267 R HN 0.421 nan 8.270 nan 0.000 0.445 268 L N 0.427 121.641 121.223 -0.015 0.000 2.341 268 L HA -0.033 4.307 4.340 0.000 0.000 0.214 268 L C 2.005 179.054 176.870 0.297 0.000 1.115 268 L CA 0.510 55.392 54.840 0.070 0.000 0.820 268 L CB -0.304 41.634 42.059 -0.202 0.000 0.944 268 L HN 0.155 nan 8.230 nan 0.000 0.452 269 N N 0.690 119.526 118.700 0.227 0.000 2.223 269 N HA -0.198 4.542 4.740 0.000 0.000 0.185 269 N C 1.708 177.396 175.510 0.298 0.000 1.016 269 N CA 1.415 54.665 53.050 0.333 0.000 0.863 269 N CB 0.112 38.840 38.487 0.402 0.000 0.983 269 N HN 0.206 nan 8.380 nan 0.000 0.429 270 K N -1.342 119.202 120.400 0.241 0.000 2.057 270 K HA 0.149 4.469 4.320 0.000 0.000 0.206 270 K C 0.580 177.310 176.600 0.217 0.000 1.050 270 K CA 1.015 57.423 56.287 0.202 0.000 0.935 270 K CB -0.083 32.511 32.500 0.157 0.000 0.715 270 K HN 0.276 nan 8.250 nan 0.000 0.439 271 G N -0.567 108.408 108.800 0.291 0.000 2.386 271 G HA2 0.173 4.133 3.960 0.000 0.000 0.302 271 G HA3 0.173 4.133 3.960 0.000 0.000 0.302 271 G C -0.762 174.454 174.900 0.526 0.000 1.629 271 G CA -0.940 44.373 45.100 0.355 0.000 0.917 271 G HN -0.047 nan 8.290 nan 0.000 0.676 272 F N 1.586 121.653 119.950 0.196 0.000 2.816 272 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 272 F C 2.234 178.092 175.800 0.097 0.000 1.178 272 F CA 0.381 58.546 58.000 0.274 0.000 1.421 272 F CB -0.160 39.010 39.000 0.283 0.000 1.114 272 F HN 1.279 nan 8.300 nan 0.000 0.573 273 G N 0.425 109.367 108.800 0.237 0.000 2.321 273 G HA2 -0.099 3.861 3.960 0.000 0.000 0.287 273 G HA3 -0.099 3.861 3.960 0.000 0.000 0.287 273 G C 1.385 176.294 174.900 0.014 0.000 1.018 273 G CA 0.472 45.627 45.100 0.092 0.000 0.855 273 G HN 1.184 nan 8.290 nan 0.000 0.507 274 G N -1.999 106.833 108.800 0.053 0.000 2.175 274 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 274 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 274 G C 0.572 175.443 174.900 -0.049 0.000 0.982 274 G CA 0.951 46.051 45.100 0.000 0.000 0.641 274 G HN 0.999 nan 8.290 nan 0.000 0.527 275 R N 0.254 120.681 120.500 -0.122 0.000 2.608 275 R HA 0.720 5.060 4.340 0.000 0.000 0.255 275 R C 0.423 176.811 176.300 0.146 0.000 1.086 275 R CA 0.166 56.105 56.100 -0.267 0.000 1.125 275 R CB 0.886 30.520 30.300 -1.109 0.000 1.193 275 R HN 0.409 nan 8.270 nan 0.000 0.553 276 T N -2.233 112.447 114.554 0.211 0.000 2.907 276 T HA 0.677 5.027 4.350 0.000 0.000 0.290 276 T C -0.138 174.979 174.700 0.696 0.000 1.066 276 T CA -0.844 61.557 62.100 0.502 0.000 1.012 276 T CB 1.229 70.269 68.868 0.287 0.000 1.184 276 T HN 0.403 nan 8.240 nan 0.000 0.522 277 I N 2.022 123.012 120.570 0.700 0.000 2.468 277 I HA 0.324 4.494 4.170 0.000 0.000 0.284 277 I C -0.019 176.374 176.117 0.459 0.000 1.038 277 I CA -1.027 60.578 61.300 0.508 0.000 1.083 277 I CB 1.534 39.712 38.000 0.297 0.000 1.223 277 I HN 0.760 nan 8.210 nan 0.000 0.443 278 L N 5.305 126.706 121.223 0.296 0.000 3.717 278 L HA -0.360 3.981 4.340 0.000 0.000 0.414 278 L C 1.015 178.087 176.870 0.336 0.000 1.228 278 L CA 0.672 55.685 54.840 0.287 0.000 0.918 278 L CB -1.582 40.653 42.059 0.294 0.000 1.865 278 L HN 1.006 nan 8.230 nan 0.000 0.922 279 S N -4.100 111.754 115.700 0.257 0.000 2.261 279 S HA -0.236 4.234 4.470 0.000 0.000 0.247 279 S C 0.348 175.009 174.600 0.101 0.000 1.195 279 S CA 1.505 59.776 58.200 0.118 0.000 1.464 279 S CB -0.851 62.335 63.200 -0.023 0.000 1.835 279 S HN 0.519 nan 8.310 nan 0.000 0.598 280 Y N 0.831 121.275 120.300 0.241 0.000 2.326 280 Y HA 0.494 5.044 4.550 0.000 0.000 0.333 280 Y C 1.671 177.658 175.900 0.146 0.000 1.240 280 Y CA 0.637 58.849 58.100 0.187 0.000 1.365 280 Y CB 0.507 39.120 38.460 0.255 0.000 1.289 280 Y HN 0.160 nan 8.280 nan 0.000 0.548 281 G N -0.075 108.782 108.800 0.095 0.000 3.277 281 G HA2 0.315 4.275 3.960 0.000 0.000 0.243 281 G HA3 0.315 4.275 3.960 0.000 0.000 0.243 281 G C -0.452 173.923 174.900 -0.875 0.000 1.107 281 G CA 0.312 45.280 45.100 -0.219 0.000 0.771 281 G HN 0.560 nan 8.290 nan 0.000 0.544 282 S N -0.844 114.457 115.700 -0.666 0.000 2.625 282 S HA 0.620 5.090 4.470 0.000 0.000 0.271 282 S C -0.663 173.882 174.600 -0.091 0.000 1.161 282 S CA -0.875 56.918 58.200 -0.678 0.000 0.820 282 S CB 1.268 64.309 63.200 -0.265 0.000 1.137 282 S HN 0.028 nan 8.310 nan 0.000 0.470 283 L N 0.899 122.226 121.223 0.172 0.000 2.485 283 L HA 0.356 4.696 4.340 0.000 0.000 0.275 283 L C 0.203 176.949 176.870 -0.207 0.000 1.207 283 L CA -0.452 54.499 54.840 0.185 0.000 0.855 283 L CB 0.446 42.701 42.059 0.328 0.000 1.114 283 L HN 0.879 nan 8.230 nan 0.000 0.485 284 C N 3.475 122.357 119.300 -0.697 0.000 2.340 284 C HA 0.372 4.832 4.460 0.000 0.000 0.323 284 C C 0.473 175.142 174.990 -0.536 0.000 1.260 284 C CA -0.724 57.785 59.018 -0.847 0.000 1.464 284 C CB 0.512 27.252 27.740 -1.666 0.000 2.156 284 C HN 0.915 nan 8.230 nan 0.000 0.476 285 D N 3.308 123.553 120.400 -0.258 0.000 2.525 285 D HA 0.068 4.708 4.640 0.000 0.000 0.229 285 D C 0.792 177.036 176.300 -0.093 0.000 1.202 285 D CA 0.042 53.981 54.000 -0.101 0.000 0.828 285 D CB 0.009 40.773 40.800 -0.060 0.000 1.008 285 D HN 0.766 nan 8.370 nan 0.000 0.493 286 E N -0.246 119.855 120.200 -0.165 0.000 2.447 286 E HA 0.067 4.417 4.350 0.000 0.000 0.195 286 E C -0.268 176.078 176.600 -0.424 0.000 1.028 286 E CA 0.217 56.430 56.400 -0.312 0.000 0.876 286 E CB 0.322 29.739 29.700 -0.471 0.000 0.885 286 E HN 0.311 nan 8.360 nan 0.000 0.500 287 F N 1.399 121.340 119.950 -0.014 0.000 2.444 287 F HA 0.167 4.694 4.527 0.000 0.000 0.342 287 F C 1.019 176.868 175.800 0.083 0.000 1.121 287 F CA -1.005 57.025 58.000 0.049 0.000 0.997 287 F CB 1.318 40.379 39.000 0.102 0.000 1.130 287 F HN -0.277 nan 8.300 nan 0.000 0.454 288 T N 0.142 114.827 114.554 0.218 0.000 2.849 288 T HA 0.297 4.647 4.350 0.000 0.000 0.284 288 T C -2.077 172.740 174.700 0.194 0.000 1.004 288 T CA -1.823 60.382 62.100 0.174 0.000 1.021 288 T CB 1.576 70.504 68.868 0.101 0.000 1.013 288 T HN 0.253 nan 8.240 nan 0.000 0.527 289 P HA -0.064 nan 4.420 nan 0.000 0.215 289 P C 1.701 179.038 177.300 0.062 0.000 1.157 289 P CA 1.289 64.449 63.100 0.100 0.000 0.868 289 P CB -0.274 31.350 31.700 -0.127 0.000 0.788 290 T N -0.735 113.838 114.554 0.032 0.000 2.759 290 T HA -0.199 4.151 4.350 0.000 0.000 0.269 290 T C 1.726 176.472 174.700 0.076 0.000 1.042 290 T CA 1.366 63.488 62.100 0.036 0.000 1.140 290 T CB -0.620 68.261 68.868 0.022 0.000 0.864 290 T HN 0.307 nan 8.240 nan 0.000 0.455 291 E N 0.120 120.386 120.200 0.109 0.000 2.072 291 E HA -0.096 4.254 4.350 0.000 0.000 0.191 291 E C 2.234 178.926 176.600 0.154 0.000 0.985 291 E CA 0.771 57.258 56.400 0.144 0.000 0.801 291 E CB 0.014 29.830 29.700 0.194 0.000 0.750 291 E HN 0.236 nan 8.360 nan 0.000 0.452 292 V N 1.156 121.167 119.914 0.161 0.000 2.358 292 V HA -0.261 3.859 4.120 0.000 0.000 0.246 292 V C 2.280 178.417 176.094 0.071 0.000 1.047 292 V CA 1.488 63.850 62.300 0.104 0.000 1.035 292 V CB -0.332 31.572 31.823 0.134 0.000 0.658 292 V HN 0.318 nan 8.190 nan 0.000 0.452 293 I N -0.529 120.108 120.570 0.112 0.000 2.163 293 I HA -0.266 3.904 4.170 0.000 0.000 0.243 293 I C 2.794 178.996 176.117 0.142 0.000 1.085 293 I CA 1.681 63.084 61.300 0.172 0.000 1.347 293 I CB -0.434 37.646 38.000 0.133 0.000 1.044 293 I HN 0.223 nan 8.210 nan 0.000 0.408 294 R N 0.174 120.731 120.500 0.094 0.000 2.073 294 R HA -0.232 4.108 4.340 0.000 0.000 0.234 294 R C 2.281 178.604 176.300 0.038 0.000 1.134 294 R CA 1.606 57.751 56.100 0.075 0.000 0.952 294 R CB -0.490 29.850 30.300 0.067 0.000 0.850 294 R HN 0.484 nan 8.270 nan 0.000 0.433 295 Q N -0.152 119.662 119.800 0.023 0.000 2.297 295 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 295 Q C 1.684 177.627 176.000 -0.096 0.000 0.962 295 Q CA 0.926 56.724 55.803 -0.008 0.000 0.879 295 Q CB 0.313 29.066 28.738 0.025 0.000 0.947 295 Q HN 0.186 nan 8.270 nan 0.000 0.462 296 M N -1.368 118.112 119.600 -0.200 0.000 2.357 296 M HA 0.008 4.488 4.480 0.000 0.000 0.266 296 M C 0.796 176.714 176.300 -0.637 0.000 1.095 296 M CA 1.261 56.273 55.300 -0.480 0.000 1.156 296 M CB -0.342 31.816 32.600 -0.736 0.000 1.365 296 M HN 0.236 nan 8.290 nan 0.000 0.447 297 Y N -0.250 120.056 120.300 0.010 0.000 2.483 297 Y HA 0.465 5.015 4.550 -0.000 0.000 0.258 297 Y C 1.497 177.401 175.900 0.007 0.000 1.083 297 Y CA 0.164 58.267 58.100 0.005 0.000 1.283 297 Y CB 0.468 38.926 38.460 -0.003 0.000 1.178 297 Y HN 0.347 nan 8.280 nan 0.000 0.515 298 G N 0.518 109.389 108.800 0.119 0.000 2.500 298 G HA2 -0.148 3.812 3.960 0.000 0.000 0.209 298 G HA3 -0.148 3.812 3.960 0.000 0.000 0.209 298 G C -1.097 173.851 174.900 0.079 0.000 1.283 298 G CA -0.743 44.407 45.100 0.083 0.000 0.960 298 G HN -0.036 nan 8.290 nan 0.000 0.528 299 V N 1.298 121.245 119.914 0.056 0.000 3.036 299 V HA 0.299 4.419 4.120 0.000 0.000 0.308 299 V C 2.062 178.179 176.094 0.037 0.000 1.070 299 V CA 0.549 62.876 62.300 0.044 0.000 1.056 299 V CB 1.528 33.371 31.823 0.034 0.000 1.084 299 V HN 1.134 nan 8.190 nan 0.000 0.471 300 N N 2.348 121.064 118.700 0.026 0.000 2.661 300 N HA -0.152 4.588 4.740 0.000 0.000 0.196 300 N C 0.905 176.419 175.510 0.006 0.000 1.129 300 N CA 0.040 53.097 53.050 0.012 0.000 0.938 300 N CB 0.042 38.532 38.487 0.005 0.000 0.966 300 N HN 0.560 nan 8.380 nan 0.000 0.450 301 L N 0.000 121.230 121.223 0.012 0.000 2.949 301 L HA 0.000 4.340 4.340 0.000 0.000 0.249 301 L CA 0.000 54.844 54.840 0.007 0.000 0.813 301 L CB 0.000 42.067 42.059 0.013 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502