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 1ahe_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGLYYDET GKIPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKLYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.266 176.300 -0.057 0.000 1.140 5 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 5 M CB 0.000 32.306 32.600 -0.490 0.000 1.302 6 F N 0.960 120.909 119.950 -0.001 0.000 2.721 6 F HA 0.394 4.918 4.527 -0.004 0.000 0.301 6 F C 1.469 177.268 175.800 -0.002 0.000 1.096 6 F CA 0.328 58.327 58.000 -0.002 0.000 1.308 6 F CB -0.790 38.209 39.000 -0.001 0.000 1.086 6 F HN 0.129 nan 8.300 nan 0.000 0.587 7 E N 0.704 120.976 120.200 0.120 0.000 2.253 7 E HA -0.260 4.087 4.350 -0.005 0.000 0.202 7 E C 1.111 177.750 176.600 0.066 0.000 1.014 7 E CA 1.733 58.176 56.400 0.072 0.000 0.823 7 E CB -0.544 29.172 29.700 0.026 0.000 0.736 7 E HN 0.420 nan 8.360 nan 0.000 0.478 8 N N -0.731 118.012 118.700 0.072 0.000 2.205 8 N HA 0.188 4.925 4.740 -0.005 0.000 0.201 8 N C -0.554 174.986 175.510 0.051 0.000 1.128 8 N CA -0.205 52.876 53.050 0.051 0.000 0.867 8 N CB 0.557 39.067 38.487 0.039 0.000 0.996 8 N HN 0.031 nan 8.380 nan 0.000 0.503 9 I N 1.124 121.736 120.570 0.071 0.000 2.668 9 I HA -0.063 4.105 4.170 -0.005 0.000 0.285 9 I C 0.613 176.743 176.117 0.022 0.000 1.168 9 I CA 0.457 61.783 61.300 0.044 0.000 1.424 9 I CB 0.561 38.582 38.000 0.035 0.000 1.377 9 I HN 0.009 nan 8.210 nan 0.000 0.560 10 T N 6.214 120.775 114.554 0.010 0.000 2.884 10 T HA 0.352 4.700 4.350 -0.005 0.000 0.298 10 T C 0.356 175.052 174.700 -0.007 0.000 0.998 10 T CA -0.544 61.558 62.100 0.003 0.000 1.124 10 T CB 0.705 69.573 68.868 0.001 0.000 0.931 10 T HN 0.704 nan 8.240 nan 0.000 0.531 11 A N 2.939 125.754 122.820 -0.007 0.000 2.498 11 A HA 0.597 4.914 4.320 -0.005 0.000 0.239 11 A C 0.637 178.211 177.584 -0.017 0.000 1.068 11 A CA -0.378 51.651 52.037 -0.014 0.000 0.766 11 A CB -0.062 18.932 19.000 -0.010 0.000 1.003 11 A HN 1.029 nan 8.150 nan 0.000 0.497 12 A N 3.058 125.864 122.820 -0.023 0.000 2.302 12 A HA 0.700 5.017 4.320 -0.005 0.000 0.285 12 A C -1.838 175.732 177.584 -0.023 0.000 1.105 12 A CA -1.279 50.743 52.037 -0.025 0.000 0.816 12 A CB -0.499 18.481 19.000 -0.033 0.000 1.067 12 A HN 0.777 nan 8.150 nan 0.000 0.489 13 P HA 0.480 nan 4.420 nan 0.000 0.274 13 P C -0.189 177.096 177.300 -0.026 0.000 1.237 13 P CA -0.214 62.873 63.100 -0.022 0.000 0.793 13 P CB 0.635 32.321 31.700 -0.024 0.000 0.977 14 A N 0.808 123.617 122.820 -0.019 0.000 2.366 14 A HA 0.174 4.492 4.320 -0.005 0.000 0.249 14 A C 0.049 177.614 177.584 -0.032 0.000 1.084 14 A CA -0.318 51.707 52.037 -0.019 0.000 0.794 14 A CB -0.408 18.589 19.000 -0.004 0.000 1.034 14 A HN 0.635 nan 8.150 nan 0.000 0.491 15 D N 1.368 121.746 120.400 -0.037 0.000 2.343 15 D HA 0.308 4.946 4.640 -0.005 0.000 0.255 15 D C -1.260 175.016 176.300 -0.041 0.000 1.187 15 D CA -1.331 52.634 54.000 -0.058 0.000 0.875 15 D CB 0.926 41.687 40.800 -0.065 0.000 1.136 15 D HN 0.207 nan 8.370 nan 0.000 0.469 16 P HA -0.157 nan 4.420 nan 0.000 0.219 16 P C 0.928 178.217 177.300 -0.018 0.000 1.146 16 P CA 1.214 64.295 63.100 -0.033 0.000 0.808 16 P CB 0.343 32.012 31.700 -0.052 0.000 0.779 17 I N -2.011 118.536 120.570 -0.039 0.000 2.834 17 I HA -0.065 4.102 4.170 -0.005 0.000 0.239 17 I C 2.279 178.403 176.117 0.012 0.000 1.073 17 I CA 0.091 61.387 61.300 -0.006 0.000 1.459 17 I CB -0.844 37.154 38.000 -0.004 0.000 1.288 17 I HN -0.205 nan 8.210 nan 0.000 0.455 18 L N 1.442 122.663 121.223 -0.004 0.000 1.997 18 L HA -0.197 4.140 4.340 -0.005 0.000 0.216 18 L C 2.392 179.270 176.870 0.014 0.000 1.074 18 L CA 2.331 57.173 54.840 0.004 0.000 0.763 18 L CB -1.607 40.445 42.059 -0.011 0.000 0.890 18 L HN 0.335 nan 8.230 nan 0.000 0.434 19 G N -1.830 106.976 108.800 0.010 0.000 2.653 19 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.212 19 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.212 19 G C 1.437 176.371 174.900 0.057 0.000 1.138 19 G CA 0.376 45.491 45.100 0.025 0.000 0.782 19 G HN 0.308 nan 8.290 nan 0.000 0.535 20 L N 0.307 121.569 121.223 0.066 0.000 2.416 20 L HA 0.460 4.798 4.340 -0.005 0.000 0.216 20 L C 2.768 179.705 176.870 0.111 0.000 1.098 20 L CA 1.127 56.041 54.840 0.122 0.000 0.840 20 L CB -0.236 41.902 42.059 0.131 0.000 0.981 20 L HN 0.159 nan 8.230 nan 0.000 0.462 21 A N -1.136 121.720 122.820 0.059 0.000 1.968 21 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 21 A C 1.973 179.611 177.584 0.089 0.000 1.169 21 A CA 1.578 53.645 52.037 0.050 0.000 0.638 21 A CB -0.451 18.560 19.000 0.018 0.000 0.812 21 A HN 0.436 nan 8.150 nan 0.000 0.446 22 D N 0.130 120.569 120.400 0.065 0.000 2.084 22 D HA -0.125 4.512 4.640 -0.005 0.000 0.194 22 D C 2.014 178.346 176.300 0.053 0.000 0.990 22 D CA 1.115 55.145 54.000 0.050 0.000 0.826 22 D CB -0.249 40.572 40.800 0.036 0.000 0.971 22 D HN 0.376 nan 8.370 nan 0.000 0.453 23 L N 0.297 121.571 121.223 0.086 0.000 2.051 23 L HA -0.245 4.092 4.340 -0.005 0.000 0.214 23 L C 2.526 179.428 176.870 0.053 0.000 1.076 23 L CA 1.185 56.099 54.840 0.122 0.000 0.758 23 L CB -0.438 41.772 42.059 0.250 0.000 0.890 23 L HN 0.037 nan 8.230 nan 0.000 0.433 24 F N 0.827 120.631 119.950 -0.243 0.000 2.051 24 F HA -0.242 4.283 4.527 -0.004 0.000 0.296 24 F C 2.679 178.323 175.800 -0.259 0.000 1.122 24 F CA 1.625 59.295 58.000 -0.550 0.000 1.201 24 F CB -0.318 38.349 39.000 -0.555 0.000 0.978 24 F HN -0.156 nan 8.300 nan 0.000 0.472 25 R N 0.233 120.692 120.500 -0.068 0.000 2.119 25 R HA -0.179 4.158 4.340 -0.005 0.000 0.246 25 R C 2.259 178.463 176.300 -0.161 0.000 1.146 25 R CA 1.640 57.681 56.100 -0.097 0.000 0.962 25 R CB -1.001 29.312 30.300 0.021 0.000 0.863 25 R HN 0.386 nan 8.270 nan 0.000 0.442 26 A N 1.029 123.782 122.820 -0.111 0.000 2.209 26 A HA -0.068 4.250 4.320 -0.005 0.000 0.212 26 A C 0.098 177.623 177.584 -0.098 0.000 1.158 26 A CA 0.636 52.625 52.037 -0.079 0.000 0.742 26 A CB -0.481 18.502 19.000 -0.027 0.000 0.790 26 A HN 0.413 nan 8.150 nan 0.000 0.472 27 D N -1.137 119.161 120.400 -0.171 0.000 2.232 27 D HA 0.256 4.893 4.640 -0.005 0.000 0.242 27 D C 0.463 176.677 176.300 -0.143 0.000 1.093 27 D CA -0.451 53.478 54.000 -0.118 0.000 0.845 27 D CB 0.812 41.599 40.800 -0.022 0.000 1.124 27 D HN -0.007 nan 8.370 nan 0.000 0.467 28 E N 2.124 122.274 120.200 -0.082 0.000 2.409 28 E HA -0.060 4.287 4.350 -0.005 0.000 0.198 28 E C 0.274 176.836 176.600 -0.065 0.000 1.024 28 E CA 0.247 56.603 56.400 -0.072 0.000 0.861 28 E CB -0.072 29.599 29.700 -0.048 0.000 0.788 28 E HN 0.526 nan 8.360 nan 0.000 0.521 29 R N 1.892 122.357 120.500 -0.058 0.000 2.504 29 R HA -0.051 4.286 4.340 -0.005 0.000 0.291 29 R C -1.238 175.039 176.300 -0.037 0.000 0.974 29 R CA -0.779 55.302 56.100 -0.032 0.000 1.077 29 R CB 0.198 30.497 30.300 -0.001 0.000 0.926 29 R HN 0.017 nan 8.270 nan 0.000 0.407 30 P HA -0.185 nan 4.420 nan 0.000 0.202 30 P C 0.784 178.087 177.300 0.006 0.000 1.121 30 P CA 1.398 64.493 63.100 -0.009 0.000 0.939 30 P CB -0.122 31.580 31.700 0.002 0.000 0.761 31 G N 0.682 109.500 108.800 0.030 0.000 3.375 31 G HA2 0.032 3.990 3.960 -0.005 0.000 0.247 31 G HA3 0.032 3.990 3.960 -0.005 0.000 0.247 31 G C 0.386 175.341 174.900 0.092 0.000 1.343 31 G CA -0.449 44.682 45.100 0.053 0.000 1.368 31 G HN 0.449 nan 8.290 nan 0.000 0.549 32 K N -0.176 120.279 120.400 0.092 0.000 2.397 32 K HA 0.270 4.587 4.320 -0.005 0.000 0.265 32 K C -0.643 176.135 176.600 0.297 0.000 0.982 32 K CA 0.130 56.538 56.287 0.201 0.000 0.931 32 K CB 1.012 33.552 32.500 0.068 0.000 0.943 32 K HN 0.076 nan 8.250 nan 0.000 0.501 33 I N 1.463 122.279 120.570 0.411 0.000 2.500 33 I HA 0.071 4.238 4.170 -0.005 0.000 0.286 33 I C -0.938 175.280 176.117 0.168 0.000 1.063 33 I CA -0.957 60.478 61.300 0.225 0.000 1.062 33 I CB 1.866 39.926 38.000 0.100 0.000 1.223 33 I HN 0.629 nan 8.210 nan 0.000 0.435 34 N N 7.426 126.007 118.700 -0.198 0.000 2.521 34 N HA 0.348 5.086 4.740 -0.005 0.000 0.236 34 N C -0.264 175.067 175.510 -0.298 0.000 1.067 34 N CA -0.123 52.606 53.050 -0.535 0.000 0.939 34 N CB 0.621 38.428 38.487 -1.133 0.000 1.201 34 N HN 0.596 nan 8.380 nan 0.000 0.511 35 L N 1.977 123.134 121.223 -0.111 0.000 3.017 35 L HA 0.405 4.743 4.340 -0.005 0.000 0.255 35 L C 1.538 178.428 176.870 0.032 0.000 1.247 35 L CA -0.411 54.395 54.840 -0.056 0.000 1.038 35 L CB 0.431 42.462 42.059 -0.047 0.000 1.380 35 L HN 0.500 nan 8.230 nan 0.000 0.548 36 G N 0.520 109.330 108.800 0.016 0.000 2.549 36 G HA2 0.093 4.050 3.960 -0.005 0.000 0.219 36 G HA3 0.093 4.050 3.960 -0.005 0.000 0.219 36 G C 0.462 175.433 174.900 0.119 0.000 1.677 36 G CA -0.353 44.788 45.100 0.067 0.000 0.929 36 G HN 0.118 nan 8.290 nan 0.000 0.549 37 I N 2.000 122.617 120.570 0.079 0.000 2.872 37 I HA 0.330 4.497 4.170 -0.005 0.000 0.291 37 I C 1.102 177.343 176.117 0.207 0.000 1.216 37 I CA 0.100 61.477 61.300 0.127 0.000 1.424 37 I CB 0.809 38.838 38.000 0.048 0.000 1.351 37 I HN 0.215 nan 8.210 nan 0.000 0.592 38 G N 8.312 117.307 108.800 0.326 0.000 2.821 38 G HA2 0.431 4.389 3.960 -0.005 0.000 0.289 38 G HA3 0.431 4.389 3.960 -0.005 0.000 0.289 38 G C -0.616 174.340 174.900 0.093 0.000 0.771 38 G CA -0.402 44.889 45.100 0.318 0.000 1.908 38 G HN 0.482 nan 8.290 nan 0.000 0.539 39 L N 0.974 122.197 121.223 0.000 0.000 2.354 39 L HA 0.426 4.763 4.340 -0.005 0.000 0.269 39 L C -0.587 176.289 176.870 0.010 0.000 1.005 39 L CA -1.513 53.202 54.840 -0.207 0.000 0.819 39 L CB 2.250 43.982 42.059 -0.546 0.000 1.311 39 L HN 0.406 nan 8.230 nan 0.000 0.423 40 Y N 1.645 121.952 120.300 0.011 0.000 2.336 40 Y HA 0.443 4.990 4.550 -0.005 0.000 0.335 40 Y C -1.106 174.818 175.900 0.039 0.000 1.046 40 Y CA -0.250 57.919 58.100 0.115 0.000 1.198 40 Y CB 0.392 38.990 38.460 0.231 0.000 1.182 40 Y HN 0.296 nan 8.280 nan 0.000 0.502 41 Y N 3.653 123.548 120.300 -0.675 0.000 2.567 41 Y HA 0.321 4.868 4.550 -0.005 0.000 0.333 41 Y C 0.008 175.450 175.900 -0.765 0.000 1.106 41 Y CA -0.944 56.860 58.100 -0.493 0.000 1.157 41 Y CB 1.020 39.313 38.460 -0.279 0.000 1.277 41 Y HN 0.689 nan 8.280 nan 0.000 0.490 42 D N -1.088 119.219 120.400 -0.155 0.000 2.487 42 D HA 0.204 4.841 4.640 -0.005 0.000 0.262 42 D C 0.343 176.626 176.300 -0.028 0.000 1.130 42 D CA -0.585 53.363 54.000 -0.087 0.000 1.038 42 D CB 0.611 41.465 40.800 0.091 0.000 1.142 42 D HN 0.483 nan 8.370 nan 0.000 0.575 43 E N -0.870 119.335 120.200 0.008 0.000 2.187 43 E HA -0.191 4.156 4.350 -0.005 0.000 0.199 43 E C 1.675 178.281 176.600 0.011 0.000 1.004 43 E CA 2.343 58.748 56.400 0.008 0.000 0.813 43 E CB -0.818 28.897 29.700 0.025 0.000 0.736 43 E HN 0.714 nan 8.360 nan 0.000 0.468 44 T N -3.249 111.322 114.554 0.029 0.000 3.129 44 T HA 0.303 4.650 4.350 -0.005 0.000 0.251 44 T C 1.501 176.228 174.700 0.044 0.000 1.117 44 T CA 0.335 62.455 62.100 0.034 0.000 1.034 44 T CB 0.085 68.978 68.868 0.042 0.000 0.968 44 T HN 0.352 nan 8.240 nan 0.000 0.526 45 G N 0.558 109.389 108.800 0.052 0.000 2.141 45 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.242 45 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.242 45 G C -0.092 174.952 174.900 0.240 0.000 0.982 45 G CA 0.217 45.376 45.100 0.098 0.000 0.662 45 G HN 0.786 nan 8.290 nan 0.000 0.527 46 K N 0.127 120.622 120.400 0.158 0.000 2.238 46 K HA 0.799 5.116 4.320 -0.005 0.000 0.239 46 K C 0.244 176.852 176.600 0.013 0.000 0.987 46 K CA -1.372 54.982 56.287 0.112 0.000 0.857 46 K CB 0.757 33.301 32.500 0.074 0.000 1.154 46 K HN 0.149 nan 8.250 nan 0.000 0.439 47 I N 4.721 125.236 120.570 -0.092 0.000 2.395 47 I HA 0.260 4.427 4.170 -0.005 0.000 0.282 47 I C -1.831 174.307 176.117 0.035 0.000 1.107 47 I CA -1.813 59.406 61.300 -0.135 0.000 1.210 47 I CB 0.676 38.477 38.000 -0.331 0.000 1.456 47 I HN 0.385 nan 8.210 nan 0.000 0.504 48 P HA 0.223 nan 4.420 nan 0.000 0.276 48 P C -0.349 177.039 177.300 0.147 0.000 1.252 48 P CA -0.283 62.891 63.100 0.124 0.000 0.802 48 P CB 1.275 33.057 31.700 0.136 0.000 1.035 49 V N 2.162 122.145 119.914 0.114 0.000 2.432 49 V HA 0.085 4.202 4.120 -0.005 0.000 0.275 49 V C 0.852 177.005 176.094 0.098 0.000 1.043 49 V CA -0.733 61.632 62.300 0.107 0.000 0.925 49 V CB 0.537 32.413 31.823 0.088 0.000 0.985 49 V HN 0.380 nan 8.190 nan 0.000 0.466 50 L N 4.260 125.543 121.223 0.099 0.000 2.499 50 L HA 0.051 4.388 4.340 -0.005 0.000 0.281 50 L C 1.937 178.852 176.870 0.076 0.000 1.234 50 L CA 1.304 56.195 54.840 0.086 0.000 0.839 50 L CB 0.715 42.836 42.059 0.103 0.000 1.104 50 L HN 0.934 nan 8.230 nan 0.000 0.500 51 T N -2.336 112.255 114.554 0.062 0.000 3.023 51 T HA -0.082 4.265 4.350 -0.005 0.000 0.266 51 T C 1.784 176.518 174.700 0.057 0.000 1.093 51 T CA 0.974 63.106 62.100 0.054 0.000 1.129 51 T CB -0.112 68.781 68.868 0.042 0.000 0.899 51 T HN 0.723 nan 8.240 nan 0.000 0.491 52 S N 1.104 116.848 115.700 0.072 0.000 2.368 52 S HA -0.071 4.396 4.470 -0.005 0.000 0.225 52 S C 2.002 176.641 174.600 0.064 0.000 1.030 52 S CA 1.187 59.436 58.200 0.080 0.000 0.999 52 S CB -1.090 62.197 63.200 0.144 0.000 0.844 52 S HN 0.356 nan 8.310 nan 0.000 0.459 53 V N 2.549 122.509 119.914 0.077 0.000 2.261 53 V HA -0.154 3.964 4.120 -0.005 0.000 0.246 53 V C 2.866 178.984 176.094 0.040 0.000 1.047 53 V CA 1.898 64.229 62.300 0.051 0.000 1.015 53 V CB -0.635 31.231 31.823 0.072 0.000 0.642 53 V HN 0.419 nan 8.190 nan 0.000 0.446 54 K N -0.132 120.301 120.400 0.056 0.000 2.103 54 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 54 K C 2.197 178.830 176.600 0.054 0.000 1.048 54 K CA 1.131 57.453 56.287 0.057 0.000 0.930 54 K CB -0.337 32.196 32.500 0.055 0.000 0.716 54 K HN 0.324 nan 8.250 nan 0.000 0.444 55 K N 0.506 120.935 120.400 0.049 0.000 2.026 55 K HA -0.045 4.272 4.320 -0.005 0.000 0.208 55 K C 2.135 178.772 176.600 0.063 0.000 1.048 55 K CA 1.244 57.562 56.287 0.052 0.000 0.929 55 K CB -0.381 32.142 32.500 0.039 0.000 0.713 55 K HN 0.109 nan 8.250 nan 0.000 0.439 56 A N 1.496 124.332 122.820 0.027 0.000 1.940 56 A HA -0.196 4.122 4.320 -0.005 0.000 0.219 56 A C 2.038 179.654 177.584 0.054 0.000 1.176 56 A CA 1.663 53.703 52.037 0.004 0.000 0.631 56 A CB -0.392 18.562 19.000 -0.076 0.000 0.814 56 A HN 0.406 nan 8.150 nan 0.000 0.446 57 E N -0.973 119.250 120.200 0.038 0.000 2.106 57 E HA -0.242 4.106 4.350 -0.005 0.000 0.192 57 E C 2.245 178.903 176.600 0.097 0.000 0.984 57 E CA 1.298 57.740 56.400 0.069 0.000 0.806 57 E CB -0.123 29.645 29.700 0.112 0.000 0.750 57 E HN 0.819 nan 8.360 nan 0.000 0.458 58 Q N -0.043 119.812 119.800 0.091 0.000 2.046 58 Q HA -0.221 4.116 4.340 -0.005 0.000 0.200 58 Q C 2.019 178.058 176.000 0.064 0.000 0.975 58 Q CA 1.360 57.205 55.803 0.069 0.000 0.836 58 Q CB -0.198 28.579 28.738 0.066 0.000 0.896 58 Q HN 0.335 nan 8.270 nan 0.000 0.428 59 Y N 0.750 121.046 120.300 -0.008 0.000 2.114 59 Y HA -0.273 4.274 4.550 -0.004 0.000 0.282 59 Y C 1.670 177.560 175.900 -0.018 0.000 1.165 59 Y CA 1.861 59.952 58.100 -0.015 0.000 1.148 59 Y CB -0.164 38.281 38.460 -0.025 0.000 0.972 59 Y HN 0.123 nan 8.280 nan 0.000 0.504 60 L N -0.533 120.757 121.223 0.113 0.000 2.056 60 L HA -0.227 4.110 4.340 -0.005 0.000 0.207 60 L C 2.602 179.442 176.870 -0.050 0.000 1.078 60 L CA 1.067 55.921 54.840 0.023 0.000 0.749 60 L CB -0.715 41.384 42.059 0.067 0.000 0.901 60 L HN 0.344 nan 8.230 nan 0.000 0.433 61 L N 0.187 121.404 121.223 -0.010 0.000 2.043 61 L HA -0.270 4.067 4.340 -0.005 0.000 0.212 61 L C 2.397 179.225 176.870 -0.069 0.000 1.075 61 L CA 1.863 56.691 54.840 -0.019 0.000 0.752 61 L CB -0.174 41.886 42.059 0.002 0.000 0.891 61 L HN 0.412 nan 8.230 nan 0.000 0.432 62 E N -0.758 119.370 120.200 -0.121 0.000 2.230 62 E HA -0.126 4.221 4.350 -0.005 0.000 0.192 62 E C 1.136 177.609 176.600 -0.210 0.000 0.987 62 E CA 1.088 57.396 56.400 -0.153 0.000 0.841 62 E CB 0.073 29.672 29.700 -0.168 0.000 0.783 62 E HN 0.593 nan 8.360 nan 0.000 0.481 63 N N -0.043 118.471 118.700 -0.310 0.000 2.184 63 N HA 0.068 4.806 4.740 -0.005 0.000 0.206 63 N C 0.017 175.429 175.510 -0.163 0.000 1.151 63 N CA -0.052 52.818 53.050 -0.299 0.000 0.878 63 N CB 0.773 38.937 38.487 -0.537 0.000 1.014 63 N HN 0.023 nan 8.380 nan 0.000 0.512 67 T N 0.310 114.846 114.554 -0.030 0.000 2.840 67 T HA 0.547 4.895 4.350 -0.005 0.000 0.317 67 T C -1.437 173.237 174.700 -0.043 0.000 1.401 67 T CA -0.616 61.462 62.100 -0.035 0.000 1.028 67 T CB 2.083 70.935 68.868 -0.028 0.000 1.317 67 T HN 0.084 nan 8.240 nan 0.000 0.495 68 K N 2.077 122.438 120.400 -0.064 0.000 2.478 68 K HA 0.331 4.648 4.320 -0.005 0.000 0.205 68 K C 0.576 177.097 176.600 -0.131 0.000 1.033 68 K CA -0.412 55.824 56.287 -0.085 0.000 1.091 68 K CB 0.349 32.796 32.500 -0.089 0.000 0.844 68 K HN 0.506 nan 8.250 nan 0.000 0.507 69 L N 2.578 123.740 121.223 -0.100 0.000 2.693 69 L HA -0.154 4.184 4.340 -0.005 0.000 0.292 69 L C -0.182 176.652 176.870 -0.059 0.000 1.243 69 L CA 0.757 55.545 54.840 -0.086 0.000 0.903 69 L CB 0.033 42.087 42.059 -0.009 0.000 1.160 69 L HN 0.214 nan 8.230 nan 0.000 0.496 70 Y N 4.331 124.633 120.300 0.003 0.000 2.986 70 Y HA -0.117 4.430 4.550 -0.005 0.000 0.342 70 Y C 0.869 176.773 175.900 0.007 0.000 1.275 70 Y CA 0.330 58.433 58.100 0.006 0.000 1.527 70 Y CB 0.141 38.605 38.460 0.007 0.000 1.296 70 Y HN 0.416 nan 8.280 nan 0.000 0.628 71 L N 1.692 123.034 121.223 0.198 0.000 2.431 71 L HA 0.507 4.844 4.340 -0.005 0.000 0.260 71 L C 1.115 178.048 176.870 0.105 0.000 1.098 71 L CA -0.770 54.138 54.840 0.114 0.000 0.800 71 L CB 0.505 42.609 42.059 0.075 0.000 1.210 71 L HN 0.796 nan 8.230 nan 0.000 0.465 72 G N -0.180 108.664 108.800 0.074 0.000 2.594 72 G HA2 0.233 4.190 3.960 -0.005 0.000 0.243 72 G HA3 0.233 4.190 3.960 -0.005 0.000 0.243 72 G C 0.889 175.815 174.900 0.043 0.000 1.229 72 G CA -0.440 44.690 45.100 0.051 0.000 0.843 72 G HN 0.659 nan 8.290 nan 0.000 0.578 73 I N 0.417 120.986 120.570 -0.001 0.000 2.399 73 I HA -0.181 3.986 4.170 -0.005 0.000 0.254 73 I C 2.010 178.135 176.117 0.013 0.000 1.146 73 I CA 1.593 62.876 61.300 -0.028 0.000 1.412 73 I CB 0.005 37.943 38.000 -0.104 0.000 1.076 73 I HN 0.615 nan 8.210 nan 0.000 0.432 74 D N 0.114 120.540 120.400 0.043 0.000 2.339 74 D HA 0.168 4.805 4.640 -0.005 0.000 0.217 74 D C 1.056 177.459 176.300 0.172 0.000 1.050 74 D CA 0.768 54.846 54.000 0.130 0.000 0.856 74 D CB 0.030 40.961 40.800 0.219 0.000 0.922 74 D HN 0.337 nan 8.370 nan 0.000 0.518 75 G N 0.988 109.860 108.800 0.119 0.000 2.632 75 G HA2 -0.228 3.730 3.960 -0.005 0.000 0.224 75 G HA3 -0.228 3.730 3.960 -0.005 0.000 0.224 75 G C -0.403 174.557 174.900 0.100 0.000 1.341 75 G CA -0.350 44.804 45.100 0.090 0.000 0.880 75 G HN 0.295 nan 8.290 nan 0.000 0.566 76 I N 2.725 123.339 120.570 0.073 0.000 2.587 76 I HA 0.160 4.327 4.170 -0.005 0.000 0.284 76 I C -0.808 175.407 176.117 0.164 0.000 1.134 76 I CA -1.245 60.111 61.300 0.094 0.000 1.410 76 I CB 1.187 39.217 38.000 0.049 0.000 1.392 76 I HN 0.312 nan 8.210 nan 0.000 0.545 77 P HA -0.196 nan 4.420 nan 0.000 0.215 77 P C 1.421 178.769 177.300 0.080 0.000 1.157 77 P CA 1.098 64.258 63.100 0.100 0.000 0.863 77 P CB 0.247 31.988 31.700 0.068 0.000 0.787 78 E N -1.015 119.224 120.200 0.065 0.000 2.153 78 E HA -0.192 4.155 4.350 -0.005 0.000 0.194 78 E C 1.776 178.384 176.600 0.013 0.000 0.988 78 E CA 0.708 57.124 56.400 0.026 0.000 0.811 78 E CB -0.954 28.752 29.700 0.009 0.000 0.746 78 E HN 0.126 nan 8.360 nan 0.000 0.466 79 F N 0.090 119.998 119.950 -0.070 0.000 2.171 79 F HA -0.000 4.524 4.527 -0.004 0.000 0.300 79 F C 1.935 177.710 175.800 -0.042 0.000 1.090 79 F CA 1.952 59.891 58.000 -0.101 0.000 1.293 79 F CB -0.640 38.294 39.000 -0.110 0.000 1.013 79 F HN 0.086 nan 8.300 nan 0.000 0.486 80 G N -0.183 108.559 108.800 -0.096 0.000 2.403 80 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 80 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 80 G C 1.717 176.525 174.900 -0.153 0.000 1.154 80 G CA 0.652 45.667 45.100 -0.142 0.000 0.784 80 G HN 0.301 nan 8.290 nan 0.000 0.538 81 R N -0.235 120.207 120.500 -0.095 0.000 2.082 81 R HA -0.075 4.263 4.340 -0.005 0.000 0.234 81 R C 2.699 178.937 176.300 -0.102 0.000 1.136 81 R CA 1.906 57.965 56.100 -0.070 0.000 0.935 81 R CB -1.006 29.268 30.300 -0.043 0.000 0.842 81 R HN 0.341 nan 8.270 nan 0.000 0.430 82 C N -0.542 118.669 119.300 -0.148 0.000 2.413 82 C HA -0.109 4.349 4.460 -0.005 0.000 0.277 82 C C 2.560 177.445 174.990 -0.176 0.000 1.265 82 C CA 1.406 60.331 59.018 -0.156 0.000 1.752 82 C CB -1.027 26.597 27.740 -0.193 0.000 1.998 82 C HN 0.607 nan 8.230 nan 0.000 0.489 83 T N 0.181 114.561 114.554 -0.291 0.000 2.777 83 T HA -0.193 4.155 4.350 -0.005 0.000 0.266 83 T C 1.848 176.442 174.700 -0.177 0.000 1.040 83 T CA 1.342 63.296 62.100 -0.243 0.000 1.141 83 T CB -0.274 68.355 68.868 -0.398 0.000 0.868 83 T HN 0.635 nan 8.240 nan 0.000 0.444 84 Q N 0.614 120.342 119.800 -0.119 0.000 2.096 84 Q HA -0.141 4.197 4.340 -0.005 0.000 0.204 84 Q C 2.367 178.372 176.000 0.007 0.000 0.982 84 Q CA 1.381 57.181 55.803 -0.006 0.000 0.850 84 Q CB -0.110 28.699 28.738 0.119 0.000 0.901 84 Q HN 0.637 nan 8.270 nan 0.000 0.422 85 E N 0.281 120.480 120.200 -0.002 0.000 2.204 85 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 85 E C 2.009 178.602 176.600 -0.012 0.000 0.989 85 E CA 0.599 57.009 56.400 0.016 0.000 0.824 85 E CB -0.004 29.701 29.700 0.009 0.000 0.756 85 E HN 0.359 nan 8.360 nan 0.000 0.477 86 L N 0.283 121.478 121.223 -0.047 0.000 2.072 86 L HA -0.160 4.177 4.340 -0.005 0.000 0.205 86 L C 2.280 179.094 176.870 -0.094 0.000 1.079 86 L CA 0.434 55.256 54.840 -0.030 0.000 0.752 86 L CB -0.112 41.945 42.059 -0.003 0.000 0.906 86 L HN 0.167 nan 8.230 nan 0.000 0.436 87 L N -1.062 120.012 121.223 -0.249 0.000 1.988 87 L HA -0.176 4.161 4.340 -0.005 0.000 0.207 87 L C 2.046 178.591 176.870 -0.542 0.000 1.071 87 L CA 2.170 56.708 54.840 -0.503 0.000 0.744 87 L CB -0.659 40.756 42.059 -1.074 0.000 0.893 87 L HN 0.082 nan 8.230 nan 0.000 0.433 88 F N -2.266 117.671 119.950 -0.021 0.000 2.559 88 F HA 0.418 4.942 4.527 -0.005 0.000 0.286 88 F C 1.804 177.588 175.800 -0.026 0.000 1.108 88 F CA 0.509 58.485 58.000 -0.039 0.000 1.436 88 F CB -0.195 38.776 39.000 -0.047 0.000 1.130 88 F HN 0.090 nan 8.300 nan 0.000 0.584 89 G N -0.568 108.315 108.800 0.138 0.000 3.509 89 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.220 89 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.220 89 G C 0.105 175.039 174.900 0.056 0.000 0.951 89 G CA -0.235 44.916 45.100 0.086 0.000 0.844 89 G HN 0.090 nan 8.290 nan 0.000 0.568 90 K N -0.415 120.018 120.400 0.055 0.000 6.236 90 K HA 0.032 4.349 4.320 -0.005 0.000 0.607 90 K C 1.093 177.711 176.600 0.030 0.000 1.570 90 K CA 1.288 57.594 56.287 0.033 0.000 1.551 90 K CB -1.273 31.241 32.500 0.023 0.000 1.812 90 K HN 2.030 nan 8.250 nan 0.000 0.338 91 G N 1.294 110.109 108.800 0.025 0.000 2.541 91 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.201 91 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.201 91 G C 0.133 175.040 174.900 0.013 0.000 1.026 91 G CA 0.247 45.357 45.100 0.017 0.000 0.687 91 G HN 1.012 nan 8.290 nan 0.000 0.492 92 S N 1.023 116.739 115.700 0.027 0.000 2.542 92 S HA 0.387 4.855 4.470 -0.005 0.000 0.287 92 S C 1.884 176.468 174.600 -0.026 0.000 1.315 92 S CA 0.942 59.149 58.200 0.011 0.000 1.037 92 S CB 0.895 64.126 63.200 0.051 0.000 0.822 92 S HN 1.683 nan 8.310 nan 0.000 0.513 93 A N 4.078 126.866 122.820 -0.053 0.000 1.930 93 A HA 0.072 4.389 4.320 -0.005 0.000 0.215 93 A C 1.969 179.493 177.584 -0.100 0.000 1.176 93 A CA 0.747 52.745 52.037 -0.065 0.000 0.632 93 A CB -0.619 18.343 19.000 -0.063 0.000 0.819 93 A HN 0.722 nan 8.150 nan 0.000 0.445 94 L N 0.086 121.205 121.223 -0.173 0.000 2.129 94 L HA -0.194 4.144 4.340 -0.005 0.000 0.212 94 L C 2.231 178.997 176.870 -0.173 0.000 1.087 94 L CA 1.553 56.238 54.840 -0.258 0.000 0.757 94 L CB -0.563 41.148 42.059 -0.580 0.000 0.896 94 L HN 0.438 nan 8.230 nan 0.000 0.434 95 I N -1.663 118.843 120.570 -0.108 0.000 2.429 95 I HA -0.190 3.978 4.170 -0.005 0.000 0.247 95 I C 2.000 178.091 176.117 -0.042 0.000 1.099 95 I CA 0.799 62.069 61.300 -0.050 0.000 1.422 95 I CB -0.335 37.665 38.000 0.001 0.000 1.112 95 I HN 0.320 nan 8.210 nan 0.000 0.430 96 N N 1.037 119.713 118.700 -0.039 0.000 2.120 96 N HA -0.180 4.557 4.740 -0.005 0.000 0.188 96 N C 0.778 176.267 175.510 -0.036 0.000 1.024 96 N CA 1.192 54.224 53.050 -0.030 0.000 0.852 96 N CB -0.075 38.397 38.487 -0.024 0.000 1.003 96 N HN 0.262 nan 8.380 nan 0.000 0.424 97 D N 1.024 121.395 120.400 -0.049 0.000 2.378 97 D HA -0.009 4.628 4.640 -0.005 0.000 0.227 97 D C 0.118 176.389 176.300 -0.049 0.000 1.012 97 D CA 0.492 54.464 54.000 -0.047 0.000 0.905 97 D CB 0.028 40.796 40.800 -0.054 0.000 0.895 97 D HN 0.018 nan 8.370 nan 0.000 0.532 98 K N -0.296 120.072 120.400 -0.053 0.000 3.077 98 K HA -0.260 4.057 4.320 -0.005 0.000 0.264 98 K C 0.813 177.373 176.600 -0.066 0.000 1.008 98 K CA 0.252 56.507 56.287 -0.053 0.000 0.740 98 K CB -1.489 30.991 32.500 -0.034 0.000 1.273 98 K HN 0.324 nan 8.250 nan 0.000 0.477 99 R N -0.506 119.940 120.500 -0.089 0.000 2.334 99 R HA 0.175 4.513 4.340 -0.005 0.000 0.216 99 R C 0.370 176.595 176.300 -0.124 0.000 0.905 99 R CA 0.750 56.791 56.100 -0.097 0.000 1.064 99 R CB 0.611 30.842 30.300 -0.115 0.000 1.046 99 R HN 0.301 nan 8.270 nan 0.000 0.508 100 A N 0.689 123.423 122.820 -0.142 0.000 2.371 100 A HA 0.645 4.962 4.320 -0.005 0.000 0.311 100 A C -0.960 176.508 177.584 -0.193 0.000 1.068 100 A CA -0.805 51.146 52.037 -0.143 0.000 0.744 100 A CB 1.173 20.115 19.000 -0.097 0.000 1.239 100 A HN 0.026 nan 8.150 nan 0.000 0.435 101 R N 1.288 121.586 120.500 -0.336 0.000 2.561 101 R HA 0.632 4.969 4.340 -0.005 0.000 0.297 101 R C -1.251 174.695 176.300 -0.589 0.000 0.969 101 R CA -0.338 55.352 56.100 -0.682 0.000 0.879 101 R CB 1.803 31.210 30.300 -1.487 0.000 1.178 101 R HN 0.698 nan 8.270 nan 0.000 0.445 102 T N 1.401 115.758 114.554 -0.330 0.000 2.792 102 T HA 0.570 4.917 4.350 -0.005 0.000 0.280 102 T C -0.449 174.382 174.700 0.218 0.000 0.990 102 T CA -0.556 61.526 62.100 -0.031 0.000 0.960 102 T CB 1.736 70.600 68.868 -0.007 0.000 0.939 102 T HN 0.591 nan 8.240 nan 0.000 0.439 103 A N 3.383 126.410 122.820 0.345 0.000 2.276 103 A HA 0.577 4.894 4.320 -0.005 0.000 0.316 103 A C 0.187 177.961 177.584 0.316 0.000 1.229 103 A CA -0.757 51.509 52.037 0.382 0.000 0.851 103 A CB 0.638 19.831 19.000 0.323 0.000 1.165 103 A HN 0.812 nan 8.150 nan 0.000 0.513 104 Q N 1.988 121.978 119.800 0.317 0.000 2.314 104 Q HA 0.453 4.791 4.340 -0.005 0.000 0.258 104 Q C -0.040 176.056 176.000 0.160 0.000 0.954 104 Q CA 0.332 56.305 55.803 0.282 0.000 0.890 104 Q CB 0.584 29.362 28.738 0.067 0.000 1.210 104 Q HN 0.828 nan 8.270 nan 0.000 0.410 105 T N 0.142 114.760 114.554 0.107 0.000 2.831 105 T HA 0.601 4.949 4.350 -0.005 0.000 0.287 105 T C -2.738 171.898 174.700 -0.107 0.000 1.070 105 T CA -2.045 60.082 62.100 0.045 0.000 1.010 105 T CB 1.670 70.607 68.868 0.115 0.000 1.264 105 T HN 0.486 nan 8.240 nan 0.000 0.532 106 P HA 0.457 nan 4.420 nan 0.000 0.247 106 P C 0.641 177.870 177.300 -0.118 0.000 1.756 106 P CA 0.669 63.624 63.100 -0.242 0.000 1.117 106 P CB -0.196 31.268 31.700 -0.394 0.000 1.869 107 G N 2.437 111.197 108.800 -0.066 0.000 2.757 107 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.638 107 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.638 107 G C 0.858 175.748 174.900 -0.017 0.000 1.344 107 G CA -0.451 44.631 45.100 -0.030 0.000 0.855 107 G HN 0.419 nan 8.290 nan 0.000 0.537 108 G N -0.879 107.899 108.800 -0.036 0.000 2.572 108 G HA2 0.223 4.180 3.960 -0.005 0.000 0.216 108 G HA3 0.223 4.180 3.960 -0.005 0.000 0.216 108 G C 1.937 176.847 174.900 0.016 0.000 1.133 108 G CA 1.920 46.995 45.100 -0.041 0.000 0.791 108 G HN 1.089 nan 8.290 nan 0.000 0.538 109 S N 0.541 116.269 115.700 0.046 0.000 2.355 109 S HA -0.029 4.439 4.470 -0.005 0.000 0.222 109 S C 2.529 177.171 174.600 0.070 0.000 1.031 109 S CA 1.167 59.438 58.200 0.119 0.000 0.993 109 S CB -0.405 62.879 63.200 0.140 0.000 0.859 109 S HN 0.475 nan 8.310 nan 0.000 0.453 110 G N 1.032 109.854 108.800 0.036 0.000 2.422 110 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.218 110 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.218 110 G C 1.486 176.441 174.900 0.091 0.000 1.140 110 G CA 0.861 45.984 45.100 0.037 0.000 0.775 110 G HN 0.557 nan 8.290 nan 0.000 0.545 111 A N 0.279 123.148 122.820 0.081 0.000 1.969 111 A HA 0.205 4.522 4.320 -0.005 0.000 0.218 111 A C 2.374 180.024 177.584 0.111 0.000 1.169 111 A CA 0.888 52.988 52.037 0.106 0.000 0.635 111 A CB -0.258 18.795 19.000 0.089 0.000 0.810 111 A HN 0.361 nan 8.150 nan 0.000 0.445 112 L N -1.265 120.009 121.223 0.086 0.000 2.072 112 L HA -0.114 4.223 4.340 -0.005 0.000 0.205 112 L C 2.751 179.624 176.870 0.004 0.000 1.079 112 L CA 1.404 56.280 54.840 0.060 0.000 0.752 112 L CB -0.321 41.747 42.059 0.015 0.000 0.906 112 L HN 0.352 nan 8.230 nan 0.000 0.436 113 R N 0.239 120.741 120.500 0.003 0.000 2.075 113 R HA -0.110 4.228 4.340 -0.005 0.000 0.232 113 R C 2.005 178.361 176.300 0.093 0.000 1.126 113 R CA 1.679 57.786 56.100 0.011 0.000 0.963 113 R CB -1.034 29.286 30.300 0.033 0.000 0.858 113 R HN 0.096 nan 8.270 nan 0.000 0.435 114 V N 1.060 121.052 119.914 0.130 0.000 2.287 114 V HA -0.246 3.871 4.120 -0.005 0.000 0.248 114 V C 2.387 178.596 176.094 0.192 0.000 1.053 114 V CA 2.083 64.474 62.300 0.152 0.000 1.027 114 V CB -1.043 30.875 31.823 0.159 0.000 0.646 114 V HN 0.543 nan 8.190 nan 0.000 0.447 115 A N -0.250 122.691 122.820 0.202 0.000 1.902 115 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 115 A C 2.425 180.224 177.584 0.358 0.000 1.181 115 A CA 2.045 54.253 52.037 0.286 0.000 0.623 115 A CB -0.762 18.402 19.000 0.273 0.000 0.818 115 A HN 0.578 nan 8.150 nan 0.000 0.443 116 A N 0.021 123.022 122.820 0.301 0.000 1.877 116 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 116 A C 1.817 179.532 177.584 0.219 0.000 1.186 116 A CA 1.954 54.176 52.037 0.309 0.000 0.620 116 A CB -0.615 18.515 19.000 0.216 0.000 0.822 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 D N -1.222 119.288 120.400 0.182 0.000 2.144 117 D HA -0.116 4.521 4.640 -0.005 0.000 0.199 117 D C 1.623 178.024 176.300 0.168 0.000 0.984 117 D CA 1.291 55.376 54.000 0.141 0.000 0.834 117 D CB -0.412 40.458 40.800 0.118 0.000 0.955 117 D HN 0.495 nan 8.370 nan 0.000 0.465 118 F N 1.049 121.046 119.950 0.078 0.000 2.102 118 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 118 F C 1.892 177.740 175.800 0.081 0.000 1.105 118 F CA 0.927 58.972 58.000 0.075 0.000 1.239 118 F CB -0.241 38.815 39.000 0.094 0.000 0.991 118 F HN -0.143 nan 8.300 nan 0.000 0.474 119 L N 1.165 122.390 121.223 0.005 0.000 1.961 119 L HA -0.122 4.215 4.340 -0.005 0.000 0.210 119 L C 2.859 179.673 176.870 -0.094 0.000 1.072 119 L CA 2.146 56.930 54.840 -0.093 0.000 0.749 119 L CB -1.978 40.152 42.059 0.118 0.000 0.889 119 L HN 0.283 nan 8.230 nan 0.000 0.432 120 A N -1.059 121.763 122.820 0.003 0.000 1.986 120 A HA -0.263 4.054 4.320 -0.005 0.000 0.220 120 A C 2.213 179.778 177.584 -0.032 0.000 1.171 120 A CA 2.219 54.258 52.037 0.004 0.000 0.640 120 A CB -0.430 18.597 19.000 0.044 0.000 0.811 120 A HN 0.482 nan 8.150 nan 0.000 0.451 121 K N -1.430 118.933 120.400 -0.062 0.000 2.360 121 K HA 0.173 4.490 4.320 -0.005 0.000 0.196 121 K C 0.668 177.198 176.600 -0.117 0.000 1.049 121 K CA 0.338 56.586 56.287 -0.065 0.000 1.049 121 K CB 0.410 32.890 32.500 -0.034 0.000 0.881 121 K HN 0.319 nan 8.250 nan 0.000 0.542 122 N N 0.366 118.927 118.700 -0.232 0.000 2.159 122 N HA 0.016 4.753 4.740 -0.005 0.000 0.217 122 N C -0.115 175.254 175.510 -0.235 0.000 1.223 122 N CA 0.416 53.306 53.050 -0.268 0.000 0.896 122 N CB 1.464 39.667 38.487 -0.474 0.000 1.064 122 N HN 0.210 nan 8.380 nan 0.000 0.518 123 T N -2.394 112.040 114.554 -0.199 0.000 2.838 123 T HA 0.299 4.646 4.350 -0.005 0.000 0.292 123 T C 0.696 175.363 174.700 -0.054 0.000 1.113 123 T CA -0.535 61.495 62.100 -0.116 0.000 1.008 123 T CB 1.520 70.316 68.868 -0.120 0.000 1.259 123 T HN -0.076 nan 8.240 nan 0.000 0.520 124 S N -0.062 115.628 115.700 -0.017 0.000 2.634 124 S HA 0.264 4.732 4.470 -0.005 0.000 0.221 124 S C 0.557 175.167 174.600 0.016 0.000 0.952 124 S CA -0.538 57.663 58.200 0.002 0.000 0.930 124 S CB -0.771 62.439 63.200 0.015 0.000 0.780 124 S HN 0.673 nan 8.310 nan 0.000 0.498 125 V N 2.170 122.093 119.914 0.013 0.000 2.617 125 V HA 0.220 4.338 4.120 -0.005 0.000 0.304 125 V C 0.376 176.480 176.094 0.016 0.000 1.040 125 V CA 0.386 62.703 62.300 0.028 0.000 1.149 125 V CB 0.290 32.131 31.823 0.031 0.000 0.914 125 V HN 0.358 nan 8.190 nan 0.000 0.487 134 W N 5.717 126.837 121.300 -0.299 0.000 2.361 134 W HA 0.749 5.406 4.660 -0.005 0.000 0.309 134 W C 0.140 176.539 176.519 -0.200 0.000 1.122 134 W CA -0.084 57.142 57.345 -0.197 0.000 1.208 134 W CB 1.849 31.215 29.460 -0.157 0.000 1.246 134 W HN 0.844 nan 8.180 nan 0.000 0.490 135 V N 1.690 121.541 119.914 -0.104 0.000 2.876 135 V HA 0.717 4.834 4.120 -0.005 0.000 0.312 135 V C 0.188 175.842 176.094 -0.733 0.000 1.085 135 V CA -1.107 61.021 62.300 -0.287 0.000 0.945 135 V CB 1.336 33.082 31.823 -0.129 0.000 1.017 135 V HN 0.570 nan 8.190 nan 0.000 0.428 136 S N 3.383 118.484 115.700 -0.999 0.000 2.566 136 S HA 0.163 4.630 4.470 -0.005 0.000 0.280 136 S C 0.043 174.391 174.600 -0.420 0.000 1.343 136 S CA -0.055 57.501 58.200 -1.073 0.000 1.036 136 S CB 0.243 63.016 63.200 -0.712 0.000 0.866 136 S HN 1.253 nan 8.310 nan 0.000 0.526 137 N N 2.657 121.216 118.700 -0.236 0.000 2.443 137 N HA 0.421 5.158 4.740 -0.005 0.000 0.269 137 N C -2.970 172.577 175.510 0.062 0.000 0.985 137 N CA -1.837 51.183 53.050 -0.050 0.000 0.921 137 N CB 1.793 40.285 38.487 0.008 0.000 1.195 137 N HN 0.461 nan 8.380 nan 0.000 0.492 138 P HA 0.339 nan 4.420 nan 0.000 0.281 138 P C -0.636 176.635 177.300 -0.047 0.000 1.281 138 P CA -0.355 62.736 63.100 -0.015 0.000 0.811 138 P CB 1.687 33.363 31.700 -0.040 0.000 1.154 139 S N -1.525 114.160 115.700 -0.025 0.000 2.903 139 S HA 0.528 4.995 4.470 -0.005 0.000 0.314 139 S C -1.887 172.758 174.600 0.076 0.000 1.177 139 S CA -0.648 57.575 58.200 0.038 0.000 0.859 139 S CB 0.123 63.441 63.200 0.198 0.000 1.265 139 S HN 0.458 nan 8.310 nan 0.000 0.584 140 W N 3.654 124.900 121.300 -0.090 0.000 2.358 140 W HA 0.440 5.098 4.660 -0.003 0.000 0.307 140 W C -2.183 174.209 176.519 -0.212 0.000 1.203 140 W CA -2.087 55.113 57.345 -0.242 0.000 1.279 140 W CB 0.604 29.793 29.460 -0.452 0.000 1.264 140 W HN 0.498 nan 8.180 nan 0.000 0.474 141 P HA -0.317 nan 4.420 nan 0.000 0.218 141 P C 1.327 178.293 177.300 -0.556 0.000 1.152 141 P CA 1.989 64.846 63.100 -0.405 0.000 0.857 141 P CB 0.270 31.767 31.700 -0.338 0.000 0.787 142 N N -1.431 116.584 118.700 -1.141 0.000 2.381 142 N HA -0.145 4.592 4.740 -0.005 0.000 0.182 142 N C 1.585 176.782 175.510 -0.522 0.000 1.025 142 N CA 0.862 53.299 53.050 -1.022 0.000 0.888 142 N CB -0.721 36.814 38.487 -1.587 0.000 0.965 142 N HN 0.348 nan 8.380 nan 0.000 0.438 143 H N -0.526 118.375 119.070 -0.281 0.000 2.353 143 H HA -0.195 4.359 4.556 -0.005 0.000 0.298 143 H C 1.918 177.303 175.328 0.096 0.000 1.103 143 H CA 1.686 57.782 56.048 0.080 0.000 1.293 143 H CB 0.136 30.092 29.762 0.323 0.000 1.372 143 H HN 0.258 nan 8.280 nan 0.000 0.501 144 K N 1.040 121.531 120.400 0.151 0.000 2.057 144 K HA -0.101 4.217 4.320 -0.005 0.000 0.207 144 K C 2.107 178.730 176.600 0.039 0.000 1.049 144 K CA 1.944 58.298 56.287 0.111 0.000 0.931 144 K CB -0.115 32.409 32.500 0.041 0.000 0.714 144 K HN 0.112 nan 8.250 nan 0.000 0.440 145 S N 0.864 116.529 115.700 -0.058 0.000 2.368 145 S HA -0.146 4.321 4.470 -0.005 0.000 0.224 145 S C 2.088 176.629 174.600 -0.098 0.000 1.029 145 S CA 1.077 59.227 58.200 -0.083 0.000 0.988 145 S CB -0.829 62.294 63.200 -0.129 0.000 0.838 145 S HN 0.322 nan 8.310 nan 0.000 0.462 146 V N 0.988 120.794 119.914 -0.179 0.000 2.358 146 V HA -0.114 4.003 4.120 -0.005 0.000 0.246 146 V C 1.867 177.794 176.094 -0.279 0.000 1.047 146 V CA 1.586 63.721 62.300 -0.274 0.000 1.035 146 V CB -0.903 30.728 31.823 -0.319 0.000 0.658 146 V HN 0.342 nan 8.190 nan 0.000 0.452 147 F N 1.626 121.591 119.950 0.025 0.000 2.146 147 F HA 0.020 4.544 4.527 -0.005 0.000 0.298 147 F C 2.387 178.182 175.800 -0.008 0.000 1.096 147 F CA 2.038 60.044 58.000 0.009 0.000 1.275 147 F CB -1.216 37.777 39.000 -0.010 0.000 1.008 147 F HN 0.230 nan 8.300 nan 0.000 0.480 148 N N -0.391 118.387 118.700 0.130 0.000 2.205 148 N HA -0.165 4.572 4.740 -0.005 0.000 0.186 148 N C 1.787 177.317 175.510 0.033 0.000 1.015 148 N CA 1.182 54.267 53.050 0.058 0.000 0.862 148 N CB -0.196 38.304 38.487 0.020 0.000 0.986 148 N HN 0.136 nan 8.380 nan 0.000 0.429 149 S N 0.386 116.096 115.700 0.016 0.000 2.423 149 S HA -0.024 4.443 4.470 -0.005 0.000 0.231 149 S C 1.751 176.365 174.600 0.023 0.000 1.014 149 S CA 0.729 58.933 58.200 0.005 0.000 0.965 149 S CB 0.047 63.237 63.200 -0.016 0.000 0.785 149 S HN 0.424 nan 8.310 nan 0.000 0.495 150 A N 0.234 123.083 122.820 0.048 0.000 2.307 150 A HA 0.537 4.854 4.320 -0.005 0.000 0.218 150 A C 1.521 179.140 177.584 0.059 0.000 1.228 150 A CA 0.554 52.629 52.037 0.063 0.000 0.857 150 A CB -0.732 18.329 19.000 0.101 0.000 0.897 150 A HN 0.766 nan 8.150 nan 0.000 0.495 151 G N -1.519 107.309 108.800 0.047 0.000 2.143 151 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.249 151 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.249 151 G C 0.007 174.927 174.900 0.033 0.000 0.981 151 G CA 0.407 45.526 45.100 0.032 0.000 0.665 151 G HN 0.303 nan 8.290 nan 0.000 0.528 155 V N 4.253 124.056 119.914 -0.184 0.000 2.384 155 V HA 0.615 4.732 4.120 -0.005 0.000 0.287 155 V C -0.270 175.613 176.094 -0.351 0.000 1.020 155 V CA -0.673 61.481 62.300 -0.244 0.000 0.850 155 V CB 1.283 33.044 31.823 -0.104 0.000 0.987 155 V HN 0.534 nan 8.190 nan 0.000 0.436 156 R N 3.236 123.382 120.500 -0.590 0.000 2.711 156 R HA 0.637 4.974 4.340 -0.005 0.000 0.284 156 R C -0.560 175.427 176.300 -0.521 0.000 0.968 156 R CA -0.691 54.942 56.100 -0.779 0.000 0.924 156 R CB 2.269 31.679 30.300 -1.484 0.000 1.162 156 R HN 0.742 nan 8.270 nan 0.000 0.465 157 E N 1.935 121.986 120.200 -0.248 0.000 2.195 157 E HA 0.330 4.677 4.350 -0.005 0.000 0.271 157 E C -0.929 175.799 176.600 0.214 0.000 0.923 157 E CA -0.852 55.510 56.400 -0.062 0.000 0.790 157 E CB 1.741 31.388 29.700 -0.089 0.000 1.155 157 E HN 0.440 nan 8.360 nan 0.000 0.402 158 Y N -0.164 120.275 120.300 0.231 0.000 2.429 158 Y HA 0.727 5.274 4.550 -0.005 0.000 0.342 158 Y C -0.090 175.903 175.900 0.155 0.000 1.004 158 Y CA -1.679 56.543 58.100 0.203 0.000 1.075 158 Y CB 0.634 39.159 38.460 0.109 0.000 1.214 158 Y HN 0.565 nan 8.280 nan 0.000 0.455 159 A N 2.609 125.628 122.820 0.332 0.000 2.536 159 A HA 0.250 4.567 4.320 -0.005 0.000 0.234 159 A C -0.433 177.393 177.584 0.405 0.000 1.076 159 A CA 0.901 53.094 52.037 0.261 0.000 0.769 159 A CB -0.226 18.872 19.000 0.164 0.000 1.020 159 A HN 1.159 nan 8.150 nan 0.000 0.508 160 Y N -0.785 119.593 120.300 0.130 0.000 2.594 160 Y HA 0.178 4.725 4.550 -0.005 0.000 0.282 160 Y C -0.529 175.445 175.900 0.123 0.000 1.081 160 Y CA 0.024 58.200 58.100 0.126 0.000 1.025 160 Y CB 0.116 38.606 38.460 0.050 0.000 1.381 160 Y HN 0.681 nan 8.280 nan 0.000 0.550 161 Y N 2.698 123.032 120.300 0.057 0.000 2.341 161 Y HA 0.474 5.021 4.550 -0.005 0.000 0.337 161 Y C -0.788 175.096 175.900 -0.025 0.000 1.014 161 Y CA -1.536 56.553 58.100 -0.017 0.000 1.111 161 Y CB 1.031 39.559 38.460 0.113 0.000 1.194 161 Y HN 0.109 nan 8.280 nan 0.000 0.462 162 D N 4.807 124.803 120.400 -0.673 0.000 2.468 162 D HA 0.315 4.952 4.640 -0.005 0.000 0.218 162 D C 0.744 176.441 176.300 -1.004 0.000 1.155 162 D CA 0.402 54.032 54.000 -0.617 0.000 0.924 162 D CB 0.846 41.410 40.800 -0.394 0.000 1.029 162 D HN 0.745 nan 8.370 nan 0.000 0.515 163 A N 3.880 126.266 122.820 -0.724 0.000 1.940 163 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 163 A C 1.873 179.085 177.584 -0.619 0.000 1.176 163 A CA 1.357 53.074 52.037 -0.532 0.000 0.631 163 A CB -0.277 18.669 19.000 -0.090 0.000 0.814 163 A HN 0.652 nan 8.150 nan 0.000 0.446 164 E N -0.338 119.584 120.200 -0.464 0.000 2.072 164 E HA -0.108 4.240 4.350 -0.005 0.000 0.191 164 E C 1.356 177.629 176.600 -0.544 0.000 0.985 164 E CA 1.110 57.266 56.400 -0.407 0.000 0.801 164 E CB -0.167 29.394 29.700 -0.231 0.000 0.750 164 E HN 0.606 nan 8.360 nan 0.000 0.452 165 N N -0.118 118.282 118.700 -0.501 0.000 2.299 165 N HA -0.024 4.713 4.740 -0.005 0.000 0.187 165 N C -0.587 174.747 175.510 -0.292 0.000 1.099 165 N CA 0.242 53.093 53.050 -0.330 0.000 0.867 165 N CB 0.461 38.843 38.487 -0.175 0.000 0.974 165 N HN 0.249 nan 8.380 nan 0.000 0.477 166 H N -0.156 118.663 119.070 -0.418 0.000 2.880 166 H HA -0.110 4.443 4.556 -0.004 0.000 0.304 166 H C -0.122 175.153 175.328 -0.087 0.000 1.259 166 H CA 1.131 57.006 56.048 -0.288 0.000 1.153 166 H CB -2.248 27.310 29.762 -0.340 0.000 1.395 166 H HN 0.310 nan 8.280 nan 0.000 0.420 167 T N -2.329 112.107 114.554 -0.198 0.000 2.778 167 T HA 0.534 4.881 4.350 -0.005 0.000 0.293 167 T C 0.262 174.879 174.700 -0.139 0.000 1.144 167 T CA -1.134 60.931 62.100 -0.059 0.000 1.010 167 T CB 2.574 71.400 68.868 -0.070 0.000 1.325 167 T HN 0.143 nan 8.240 nan 0.000 0.515 168 L N 1.931 123.080 121.223 -0.124 0.000 2.315 168 L HA 0.280 4.617 4.340 -0.005 0.000 0.283 168 L C -0.450 176.311 176.870 -0.181 0.000 1.089 168 L CA -0.037 54.647 54.840 -0.260 0.000 0.833 168 L CB 0.463 42.364 42.059 -0.263 0.000 1.170 168 L HN 0.762 nan 8.230 nan 0.000 0.442 169 D N 4.510 124.795 120.400 -0.191 0.000 2.517 169 D HA -0.033 4.604 4.640 -0.005 0.000 0.220 169 D C 0.887 177.185 176.300 -0.004 0.000 1.158 169 D CA -0.132 53.816 54.000 -0.086 0.000 0.992 169 D CB 0.263 41.010 40.800 -0.089 0.000 1.058 169 D HN 0.424 nan 8.370 nan 0.000 0.516 170 F N 2.364 122.233 119.950 -0.134 0.000 2.043 170 F HA -0.240 4.285 4.527 -0.003 0.000 0.297 170 F C 1.796 177.571 175.800 -0.043 0.000 1.121 170 F CA 2.240 60.185 58.000 -0.092 0.000 1.199 170 F CB -0.206 38.746 39.000 -0.081 0.000 0.968 170 F HN 0.414 nan 8.300 nan 0.000 0.478 171 D N -0.372 120.045 120.400 0.027 0.000 2.144 171 D HA -0.129 4.508 4.640 -0.005 0.000 0.200 171 D C 2.080 178.328 176.300 -0.085 0.000 0.978 171 D CA 1.097 55.059 54.000 -0.065 0.000 0.833 171 D CB -0.759 40.039 40.800 -0.003 0.000 0.961 171 D HN 0.265 nan 8.370 nan 0.000 0.470 172 A N 0.385 123.178 122.820 -0.045 0.000 1.940 172 A HA -0.103 4.214 4.320 -0.005 0.000 0.219 172 A C 2.124 179.696 177.584 -0.020 0.000 1.176 172 A CA 1.309 53.333 52.037 -0.022 0.000 0.631 172 A CB -0.886 18.112 19.000 -0.004 0.000 0.814 172 A HN 0.312 nan 8.150 nan 0.000 0.446 173 L N -0.003 121.185 121.223 -0.058 0.000 1.961 173 L HA -0.121 4.216 4.340 -0.005 0.000 0.210 173 L C 2.314 179.085 176.870 -0.166 0.000 1.072 173 L CA 1.923 56.734 54.840 -0.047 0.000 0.749 173 L CB -0.422 41.573 42.059 -0.106 0.000 0.889 173 L HN 0.428 nan 8.230 nan 0.000 0.432 174 I N 0.133 120.517 120.570 -0.311 0.000 2.194 174 I HA -0.379 3.788 4.170 -0.005 0.000 0.246 174 I C 1.745 177.786 176.117 -0.127 0.000 1.093 174 I CA 2.168 63.310 61.300 -0.263 0.000 1.355 174 I CB -0.592 37.180 38.000 -0.380 0.000 1.046 174 I HN 0.500 nan 8.210 nan 0.000 0.413 175 N N -0.461 118.182 118.700 -0.096 0.000 2.512 175 N HA -0.095 4.642 4.740 -0.005 0.000 0.183 175 N C 1.789 177.280 175.510 -0.032 0.000 1.073 175 N CA 0.514 53.536 53.050 -0.047 0.000 0.911 175 N CB 0.086 38.558 38.487 -0.025 0.000 0.964 175 N HN 0.136 nan 8.380 nan 0.000 0.447 176 S N 0.403 116.078 115.700 -0.041 0.000 2.371 176 S HA 0.198 4.665 4.470 -0.005 0.000 0.221 176 S C 1.603 176.098 174.600 -0.175 0.000 1.036 176 S CA 0.342 58.538 58.200 -0.007 0.000 0.965 176 S CB 0.041 63.304 63.200 0.104 0.000 0.845 176 S HN 0.211 nan 8.310 nan 0.000 0.475 177 L N 1.726 122.763 121.223 -0.310 0.000 2.376 177 L HA 0.011 4.349 4.340 -0.005 0.000 0.219 177 L C 1.813 178.506 176.870 -0.296 0.000 1.133 177 L CA 0.454 54.915 54.840 -0.631 0.000 0.816 177 L CB -0.537 41.118 42.059 -0.674 0.000 0.933 177 L HN 0.247 nan 8.230 nan 0.000 0.449 178 N N 0.495 119.150 118.700 -0.075 0.000 2.430 178 N HA -0.223 4.514 4.740 -0.005 0.000 0.186 178 N C 1.686 177.200 175.510 0.007 0.000 1.032 178 N CA 0.886 53.957 53.050 0.036 0.000 0.893 178 N CB 0.048 38.541 38.487 0.009 0.000 0.957 178 N HN 0.322 nan 8.380 nan 0.000 0.442 179 E N -0.218 119.924 120.200 -0.095 0.000 2.435 179 E HA 0.190 4.537 4.350 -0.005 0.000 0.195 179 E C -0.173 176.405 176.600 -0.037 0.000 1.029 179 E CA -0.099 56.291 56.400 -0.016 0.000 0.865 179 E CB 0.004 29.756 29.700 0.087 0.000 0.833 179 E HN 0.253 nan 8.360 nan 0.000 0.510 180 A N 1.187 123.780 122.820 -0.379 0.000 2.409 180 A HA 0.224 4.541 4.320 -0.005 0.000 0.267 180 A C -0.157 177.536 177.584 0.181 0.000 1.127 180 A CA -0.393 51.397 52.037 -0.411 0.000 0.795 180 A CB 0.310 18.490 19.000 -1.368 0.000 1.061 180 A HN 0.287 nan 8.150 nan 0.000 0.502 181 Q N 0.830 120.783 119.800 0.255 0.000 2.317 181 Q HA 0.485 4.822 4.340 -0.005 0.000 0.229 181 Q C 0.363 176.564 176.000 0.335 0.000 0.984 181 Q CA -0.289 55.670 55.803 0.260 0.000 0.911 181 Q CB 1.065 29.926 28.738 0.205 0.000 1.217 181 Q HN 0.869 nan 8.270 nan 0.000 0.501 182 A N 0.348 123.301 122.820 0.222 0.000 2.477 182 A HA 0.453 4.770 4.320 -0.005 0.000 0.246 182 A C 1.008 178.714 177.584 0.203 0.000 1.078 182 A CA 0.635 52.789 52.037 0.194 0.000 0.770 182 A CB -0.464 18.581 19.000 0.075 0.000 1.011 182 A HN 0.955 nan 8.150 nan 0.000 0.494 183 G N 1.829 110.769 108.800 0.233 0.000 2.141 183 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.242 183 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.242 183 G C -0.162 174.854 174.900 0.193 0.000 0.982 183 G CA 0.338 45.549 45.100 0.185 0.000 0.662 183 G HN 0.837 nan 8.290 nan 0.000 0.527 184 D N -0.236 120.317 120.400 0.255 0.000 2.253 184 D HA 0.565 5.202 4.640 -0.005 0.000 0.249 184 D C 0.666 177.066 176.300 0.166 0.000 1.049 184 D CA -0.215 53.914 54.000 0.217 0.000 0.929 184 D CB 1.763 42.719 40.800 0.260 0.000 1.176 184 D HN 0.197 nan 8.370 nan 0.000 0.437 185 V N 1.543 121.518 119.914 0.102 0.000 2.509 185 V HA 0.338 4.455 4.120 -0.005 0.000 0.284 185 V C 0.104 176.170 176.094 -0.047 0.000 1.047 185 V CA -0.796 61.521 62.300 0.029 0.000 0.952 185 V CB 1.554 33.339 31.823 -0.062 0.000 0.988 185 V HN 0.281 nan 8.190 nan 0.000 0.469 186 V N 7.208 127.042 119.914 -0.133 0.000 2.350 186 V HA 0.550 4.668 4.120 -0.005 0.000 0.285 186 V C -0.645 175.125 176.094 -0.540 0.000 1.014 186 V CA -0.693 61.379 62.300 -0.379 0.000 0.831 186 V CB 1.367 32.755 31.823 -0.724 0.000 1.000 186 V HN 0.768 nan 8.190 nan 0.000 0.433 187 L N 8.430 129.375 121.223 -0.464 0.000 2.281 187 L HA 0.663 5.000 4.340 -0.005 0.000 0.285 187 L C -1.107 175.481 176.870 -0.469 0.000 1.074 187 L CA 0.175 54.762 54.840 -0.421 0.000 0.817 187 L CB 0.407 42.274 42.059 -0.320 0.000 1.168 187 L HN 0.543 nan 8.230 nan 0.000 0.434 188 F N 3.512 123.297 119.950 -0.274 0.000 2.508 188 F HA 0.465 4.990 4.527 -0.004 0.000 0.325 188 F C 0.431 176.195 175.800 -0.061 0.000 1.090 188 F CA -0.579 57.299 58.000 -0.205 0.000 0.945 188 F CB 1.217 39.815 39.000 -0.670 0.000 1.156 188 F HN 0.425 nan 8.300 nan 0.000 0.463 189 H N 1.368 120.614 119.070 0.294 0.000 2.604 189 H HA 0.148 4.701 4.556 -0.005 0.000 0.306 189 H C 1.001 176.609 175.328 0.468 0.000 1.075 189 H CA 0.100 56.340 56.048 0.321 0.000 1.357 189 H CB 1.669 31.590 29.762 0.264 0.000 1.426 189 H HN 0.972 nan 8.280 nan 0.000 0.470 190 G N 3.030 112.107 108.800 0.463 0.000 2.440 190 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.218 190 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.218 190 G C 0.566 175.703 174.900 0.396 0.000 1.154 190 G CA 1.183 46.346 45.100 0.106 0.000 0.767 190 G HN 0.777 nan 8.290 nan 0.000 0.552 191 C N -5.457 114.221 119.300 0.630 0.000 3.231 191 C HA 0.482 4.940 4.460 -0.005 0.000 0.343 191 C C 0.410 175.708 174.990 0.513 0.000 1.349 191 C CA -0.953 58.420 59.018 0.593 0.000 1.209 191 C CB 0.567 28.659 27.740 0.588 0.000 1.475 191 C HN 0.915 nan 8.230 nan 0.000 0.460 192 C N 2.209 121.734 119.300 0.375 0.000 4.056 192 C HA -0.128 4.329 4.460 -0.005 0.000 0.302 192 C C 0.631 175.746 174.990 0.209 0.000 1.356 192 C CA 1.167 60.306 59.018 0.202 0.000 2.074 192 C CB -3.350 24.380 27.740 -0.016 0.000 1.328 192 C HN 1.276 nan 8.230 nan 0.000 0.684 193 H N 1.750 120.944 119.070 0.207 0.000 3.195 193 H HA -0.000 4.553 4.556 -0.005 0.000 0.302 193 H C 0.511 175.843 175.328 0.007 0.000 0.950 193 H CA 1.409 57.500 56.048 0.072 0.000 1.398 193 H CB 0.480 30.227 29.762 -0.026 0.000 1.377 193 H HN 0.700 nan 8.280 nan 0.000 0.572 194 N N 6.889 125.360 118.700 -0.382 0.000 2.424 194 N HA 0.164 4.902 4.740 -0.005 0.000 0.271 194 N C -2.184 173.055 175.510 -0.451 0.000 0.985 194 N CA -2.288 50.633 53.050 -0.215 0.000 0.921 194 N CB 1.605 40.113 38.487 0.036 0.000 1.149 194 N HN 0.377 nan 8.380 nan 0.000 0.492 195 P HA 0.118 nan 4.420 nan 0.000 0.267 195 P C 0.883 177.944 177.300 -0.399 0.000 1.289 195 P CA 0.316 63.157 63.100 -0.431 0.000 0.866 195 P CB 0.259 31.643 31.700 -0.526 0.000 1.309 196 T N -3.999 110.366 114.554 -0.315 0.000 2.942 196 T HA 0.145 4.492 4.350 -0.005 0.000 0.265 196 T C 1.764 176.515 174.700 0.085 0.000 1.062 196 T CA 1.405 63.331 62.100 -0.291 0.000 1.139 196 T CB -1.275 67.341 68.868 -0.421 0.000 0.883 196 T HN 0.182 nan 8.240 nan 0.000 0.468 197 G N 1.330 110.242 108.800 0.186 0.000 2.179 197 G HA2 -0.176 3.782 3.960 -0.005 0.000 0.260 197 G HA3 -0.176 3.782 3.960 -0.005 0.000 0.260 197 G C 0.032 175.074 174.900 0.235 0.000 0.977 197 G CA 0.132 45.358 45.100 0.211 0.000 0.641 197 G HN 0.615 nan 8.290 nan 0.000 0.533 198 I N 1.908 122.628 120.570 0.250 0.000 2.315 198 I HA 0.446 4.613 4.170 -0.005 0.000 0.291 198 I C -0.558 175.705 176.117 0.244 0.000 1.006 198 I CA -0.775 60.660 61.300 0.225 0.000 1.265 198 I CB 1.090 39.211 38.000 0.201 0.000 1.387 198 I HN -0.038 nan 8.210 nan 0.000 0.475 199 D N 7.606 128.124 120.400 0.196 0.000 2.350 199 D HA 0.527 5.164 4.640 -0.005 0.000 0.238 199 D C -2.413 173.873 176.300 -0.022 0.000 0.989 199 D CA -1.334 52.778 54.000 0.186 0.000 0.921 199 D CB 1.664 42.642 40.800 0.296 0.000 1.297 199 D HN 0.193 nan 8.370 nan 0.000 0.490 200 P HA 0.143 nan 4.420 nan 0.000 0.275 200 P C 0.016 177.088 177.300 -0.380 0.000 1.228 200 P CA -0.319 62.464 63.100 -0.528 0.000 0.786 200 P CB 0.301 31.363 31.700 -1.063 0.000 0.927 201 T N -0.341 114.056 114.554 -0.261 0.000 2.813 201 T HA 0.056 4.403 4.350 -0.005 0.000 0.297 201 T C 1.145 175.858 174.700 0.022 0.000 1.036 201 T CA -0.606 61.446 62.100 -0.081 0.000 1.044 201 T CB 0.238 69.038 68.868 -0.113 0.000 0.993 201 T HN 0.172 nan 8.240 nan 0.000 0.535 202 L N 1.005 122.326 121.223 0.164 0.000 2.129 202 L HA -0.101 4.236 4.340 -0.005 0.000 0.212 202 L C 2.428 179.408 176.870 0.183 0.000 1.087 202 L CA 1.752 56.752 54.840 0.267 0.000 0.757 202 L CB -1.086 41.082 42.059 0.182 0.000 0.896 202 L HN 0.813 nan 8.230 nan 0.000 0.434 203 E N -1.105 119.128 120.200 0.056 0.000 2.216 203 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 203 E C 1.959 178.543 176.600 -0.027 0.000 0.988 203 E CA 0.885 57.295 56.400 0.016 0.000 0.834 203 E CB -0.291 29.393 29.700 -0.026 0.000 0.772 203 E HN 0.694 nan 8.360 nan 0.000 0.479 204 Q N 0.166 119.873 119.800 -0.154 0.000 2.083 204 Q HA -0.086 4.252 4.340 -0.005 0.000 0.198 204 Q C 1.939 177.984 176.000 0.075 0.000 0.969 204 Q CA 1.118 56.720 55.803 -0.335 0.000 0.838 204 Q CB -0.229 28.017 28.738 -0.821 0.000 0.900 204 Q HN 0.347 nan 8.270 nan 0.000 0.436 205 W N 1.505 122.863 121.300 0.097 0.000 2.333 205 W HA -0.249 4.407 4.660 -0.006 0.000 0.316 205 W C 2.426 179.022 176.519 0.129 0.000 1.215 205 W CA 0.886 58.353 57.345 0.204 0.000 1.278 205 W CB 0.010 29.589 29.460 0.198 0.000 1.154 205 W HN 0.226 nan 8.180 nan 0.000 0.486 206 Q N -0.641 119.350 119.800 0.317 0.000 2.112 206 Q HA -0.207 4.130 4.340 -0.005 0.000 0.206 206 Q C 2.034 178.079 176.000 0.075 0.000 0.987 206 Q CA 2.663 58.543 55.803 0.129 0.000 0.858 206 Q CB -0.602 28.189 28.738 0.088 0.000 0.905 206 Q HN 0.186 nan 8.270 nan 0.000 0.420 207 T N 0.896 115.534 114.554 0.139 0.000 2.708 207 T HA -0.134 4.213 4.350 -0.005 0.000 0.266 207 T C 1.777 176.571 174.700 0.156 0.000 1.037 207 T CA 0.998 63.193 62.100 0.157 0.000 1.146 207 T CB -0.280 68.755 68.868 0.278 0.000 0.865 207 T HN 0.180 nan 8.240 nan 0.000 0.435 208 L N 0.755 122.141 121.223 0.273 0.000 2.012 208 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 208 L C 3.078 179.960 176.870 0.020 0.000 1.073 208 L CA 1.456 56.470 54.840 0.291 0.000 0.748 208 L CB -0.753 41.607 42.059 0.502 0.000 0.891 208 L HN 0.266 nan 8.230 nan 0.000 0.431 209 A N -0.453 122.116 122.820 -0.417 0.000 1.917 209 A HA -0.321 3.996 4.320 -0.005 0.000 0.219 209 A C 2.185 179.570 177.584 -0.333 0.000 1.182 209 A CA 2.193 53.682 52.037 -0.914 0.000 0.633 209 A CB -0.595 17.849 19.000 -0.927 0.000 0.819 209 A HN 0.457 nan 8.150 nan 0.000 0.448 210 Q N -0.831 118.852 119.800 -0.195 0.000 2.123 210 Q HA -0.064 4.273 4.340 -0.005 0.000 0.199 210 Q C 1.799 177.701 176.000 -0.162 0.000 0.966 210 Q CA 1.575 57.284 55.803 -0.156 0.000 0.845 210 Q CB -0.447 28.233 28.738 -0.097 0.000 0.907 210 Q HN 0.507 nan 8.270 nan 0.000 0.439 211 L N 0.120 121.268 121.223 -0.124 0.000 2.093 211 L HA -0.068 4.269 4.340 -0.005 0.000 0.208 211 L C 2.193 178.827 176.870 -0.393 0.000 1.085 211 L CA 2.190 56.915 54.840 -0.191 0.000 0.755 211 L CB -0.827 41.184 42.059 -0.080 0.000 0.904 211 L HN 0.414 nan 8.230 nan 0.000 0.435 212 S N -2.209 113.376 115.700 -0.191 0.000 2.428 212 S HA -0.091 4.376 4.470 -0.005 0.000 0.230 212 S C 1.910 176.408 174.600 -0.171 0.000 1.014 212 S CA 1.029 59.117 58.200 -0.187 0.000 0.957 212 S CB -0.824 62.800 63.200 0.707 0.000 0.784 212 S HN 0.213 nan 8.310 nan 0.000 0.499 213 V N 2.347 122.142 119.914 -0.199 0.000 2.358 213 V HA -0.131 3.987 4.120 -0.005 0.000 0.246 213 V C 2.693 178.634 176.094 -0.255 0.000 1.047 213 V CA 2.144 64.266 62.300 -0.297 0.000 1.035 213 V CB -0.681 30.918 31.823 -0.374 0.000 0.658 213 V HN 0.593 nan 8.190 nan 0.000 0.452 214 E N -0.279 119.751 120.200 -0.283 0.000 2.072 214 E HA -0.219 4.128 4.350 -0.005 0.000 0.190 214 E C 2.101 178.505 176.600 -0.327 0.000 0.982 214 E CA 0.931 57.175 56.400 -0.261 0.000 0.803 214 E CB -0.116 29.450 29.700 -0.224 0.000 0.755 214 E HN 0.312 nan 8.360 nan 0.000 0.453 215 K N -0.253 119.808 120.400 -0.565 0.000 2.432 215 K HA 0.033 4.350 4.320 -0.005 0.000 0.196 215 K C 0.756 177.023 176.600 -0.556 0.000 1.038 215 K CA 0.695 56.542 56.287 -0.733 0.000 0.986 215 K CB 0.213 31.816 32.500 -1.496 0.000 0.782 215 K HN 0.260 nan 8.250 nan 0.000 0.485 216 G N 0.353 108.931 108.800 -0.370 0.000 2.212 216 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.255 216 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.255 216 G C -0.714 174.275 174.900 0.148 0.000 1.062 216 G CA -0.223 44.832 45.100 -0.075 0.000 0.815 216 G HN 0.049 nan 8.290 nan 0.000 0.497 217 W N -0.879 120.501 121.300 0.133 0.000 2.438 217 W HA 0.697 5.354 4.660 -0.005 0.000 0.324 217 W C 0.160 176.804 176.519 0.208 0.000 1.119 217 W CA -1.954 55.477 57.345 0.143 0.000 1.221 217 W CB 1.048 30.594 29.460 0.144 0.000 1.253 217 W HN 0.217 nan 8.180 nan 0.000 0.555 218 L N 6.656 128.118 121.223 0.399 0.000 2.261 218 L HA 0.474 4.811 4.340 -0.005 0.000 0.289 218 L C -2.274 174.753 176.870 0.261 0.000 1.059 218 L CA -2.075 52.948 54.840 0.306 0.000 0.816 218 L CB 0.410 42.606 42.059 0.229 0.000 1.191 218 L HN 0.009 nan 8.230 nan 0.000 0.431 219 P HA 0.272 nan 4.420 nan 0.000 0.284 219 P C -1.412 175.984 177.300 0.160 0.000 1.253 219 P CA -0.474 62.766 63.100 0.233 0.000 0.800 219 P CB 1.375 33.246 31.700 0.284 0.000 0.961 220 L N 4.418 125.666 121.223 0.041 0.000 2.372 220 L HA 0.523 4.861 4.340 -0.005 0.000 0.273 220 L C -1.578 175.269 176.870 -0.037 0.000 0.989 220 L CA -0.849 54.029 54.840 0.064 0.000 0.841 220 L CB 0.210 42.284 42.059 0.025 0.000 1.225 220 L HN 0.111 nan 8.230 nan 0.000 0.414 221 F N 3.356 123.317 119.950 0.018 0.000 2.404 221 F HA 0.360 4.884 4.527 -0.004 0.000 0.345 221 F C 0.517 176.324 175.800 0.011 0.000 1.110 221 F CA -0.151 57.834 58.000 -0.025 0.000 1.130 221 F CB 1.169 40.062 39.000 -0.179 0.000 1.129 221 F HN 0.456 nan 8.300 nan 0.000 0.500 222 D N 4.040 124.513 120.400 0.123 0.000 2.329 222 D HA 0.151 4.789 4.640 -0.005 0.000 0.232 222 D C -1.374 175.059 176.300 0.222 0.000 1.088 222 D CA -0.163 53.892 54.000 0.091 0.000 0.835 222 D CB 0.475 41.233 40.800 -0.069 0.000 1.078 222 D HN 0.188 nan 8.370 nan 0.000 0.495 223 F N 3.606 123.561 119.950 0.008 0.000 2.449 223 F HA 0.467 4.991 4.527 -0.005 0.000 0.344 223 F C 0.460 176.197 175.800 -0.104 0.000 1.180 223 F CA -1.337 56.666 58.000 0.005 0.000 1.209 223 F CB 0.697 39.681 39.000 -0.027 0.000 1.440 223 F HN 0.478 nan 8.300 nan 0.000 0.526 224 A N 2.685 125.490 122.820 -0.025 0.000 2.220 224 A HA 0.102 4.420 4.320 -0.005 0.000 0.211 224 A C 0.112 177.318 177.584 -0.629 0.000 1.176 224 A CA 0.490 52.289 52.037 -0.397 0.000 0.834 224 A CB -0.321 18.334 19.000 -0.575 0.000 0.868 224 A HN 0.504 nan 8.150 nan 0.000 0.488 225 Y N 0.007 120.301 120.300 -0.010 0.000 2.713 225 Y HA 0.299 4.846 4.550 -0.005 0.000 0.269 225 Y C 0.613 176.598 175.900 0.141 0.000 1.106 225 Y CA -0.702 57.471 58.100 0.123 0.000 1.174 225 Y CB -0.045 38.492 38.460 0.129 0.000 1.186 225 Y HN 0.341 nan 8.280 nan 0.000 0.555 226 Q N 0.860 120.547 119.800 -0.189 0.000 2.247 226 Q HA 0.304 4.641 4.340 -0.005 0.000 0.288 226 Q C 1.128 177.102 176.000 -0.042 0.000 1.079 226 Q CA 1.485 57.121 55.803 -0.278 0.000 0.932 226 Q CB 0.195 28.509 28.738 -0.707 0.000 1.133 226 Q HN 0.809 nan 8.270 nan 0.000 0.377 227 G N 3.245 112.033 108.800 -0.020 0.000 2.201 227 G HA2 -0.254 3.704 3.960 -0.005 0.000 0.212 227 G HA3 -0.254 3.704 3.960 -0.005 0.000 0.212 227 G C 0.128 174.876 174.900 -0.254 0.000 0.994 227 G CA 0.030 45.022 45.100 -0.179 0.000 0.644 227 G HN 0.663 nan 8.290 nan 0.000 0.508 228 F N 1.118 121.094 119.950 0.043 0.000 2.749 228 F HA 0.584 5.110 4.527 -0.003 0.000 0.300 228 F C 2.376 178.209 175.800 0.055 0.000 1.103 228 F CA 1.195 59.225 58.000 0.050 0.000 1.342 228 F CB 0.307 39.372 39.000 0.107 0.000 1.098 228 F HN 0.362 nan 8.300 nan 0.000 0.586 229 A N 0.480 123.435 122.820 0.225 0.000 2.054 229 A HA 0.202 4.519 4.320 -0.005 0.000 0.221 229 A C 1.990 179.644 177.584 0.116 0.000 1.587 229 A CA 0.519 52.667 52.037 0.185 0.000 0.664 229 A CB -0.110 19.024 19.000 0.224 0.000 1.248 229 A HN 0.201 nan 8.150 nan 0.000 0.527 230 R N -1.876 118.684 120.500 0.101 0.000 2.194 230 R HA 0.443 4.781 4.340 -0.005 0.000 0.194 230 R C 0.723 177.028 176.300 0.008 0.000 0.985 230 R CA 0.709 56.843 56.100 0.057 0.000 1.104 230 R CB 0.758 31.102 30.300 0.073 0.000 1.092 230 R HN 0.655 nan 8.270 nan 0.000 0.555 234 E N 0.741 120.948 120.200 0.011 0.000 2.077 234 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 234 E C 1.759 178.388 176.600 0.049 0.000 0.989 234 E CA 1.710 58.127 56.400 0.029 0.000 0.800 234 E CB 0.119 29.828 29.700 0.014 0.000 0.746 234 E HN 0.566 nan 8.360 nan 0.000 0.452 235 E N 0.228 120.459 120.200 0.052 0.000 2.208 235 E HA -0.151 4.197 4.350 -0.005 0.000 0.193 235 E C 0.880 177.551 176.600 0.119 0.000 0.988 235 E CA 0.906 57.351 56.400 0.074 0.000 0.828 235 E CB -0.117 29.625 29.700 0.070 0.000 0.763 235 E HN 0.251 nan 8.360 nan 0.000 0.478 236 D N 1.314 121.805 120.400 0.153 0.000 2.348 236 D HA 0.028 4.666 4.640 -0.005 0.000 0.216 236 D C 1.412 177.890 176.300 0.297 0.000 0.970 236 D CA 0.937 55.091 54.000 0.257 0.000 0.889 236 D CB 0.104 41.086 40.800 0.303 0.000 0.912 236 D HN 0.269 nan 8.370 nan 0.000 0.524 237 A N 0.135 123.073 122.820 0.197 0.000 2.275 237 A HA 0.038 4.355 4.320 -0.005 0.000 0.212 237 A C 1.821 179.319 177.584 -0.143 0.000 1.201 237 A CA 0.032 52.104 52.037 0.058 0.000 0.843 237 A CB -0.107 18.956 19.000 0.104 0.000 0.873 237 A HN 0.054 nan 8.150 nan 0.000 0.492 238 E N -0.056 120.096 120.200 -0.079 0.000 2.085 238 E HA -0.174 4.173 4.350 -0.005 0.000 0.194 238 E C 2.062 178.505 176.600 -0.262 0.000 0.994 238 E CA 1.132 57.476 56.400 -0.093 0.000 0.801 238 E CB -0.192 29.524 29.700 0.026 0.000 0.743 238 E HN 0.622 nan 8.360 nan 0.000 0.453 239 G N 1.215 109.654 108.800 -0.602 0.000 2.403 239 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.216 239 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.216 239 G C 1.484 175.848 174.900 -0.893 0.000 1.154 239 G CA 0.089 44.428 45.100 -1.269 0.000 0.784 239 G HN 0.156 nan 8.290 nan 0.000 0.538 240 L N 0.246 120.841 121.223 -1.048 0.000 1.994 240 L HA -0.017 4.320 4.340 -0.005 0.000 0.208 240 L C 3.002 179.580 176.870 -0.486 0.000 1.071 240 L CA 1.495 55.593 54.840 -1.236 0.000 0.745 240 L CB -0.391 40.943 42.059 -1.207 0.000 0.892 240 L HN 0.197 nan 8.230 nan 0.000 0.431 241 R N -0.343 119.987 120.500 -0.284 0.000 2.127 241 R HA -0.144 4.193 4.340 -0.005 0.000 0.238 241 R C 2.191 178.479 176.300 -0.021 0.000 1.134 241 R CA 1.261 57.327 56.100 -0.057 0.000 0.975 241 R CB -0.335 29.950 30.300 -0.025 0.000 0.865 241 R HN 0.504 nan 8.270 nan 0.000 0.447 242 A N 0.005 122.803 122.820 -0.038 0.000 2.014 242 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 242 A C 1.718 179.342 177.584 0.066 0.000 1.163 242 A CA 0.827 52.878 52.037 0.023 0.000 0.652 242 A CB -0.312 18.717 19.000 0.048 0.000 0.808 242 A HN 0.179 nan 8.150 nan 0.000 0.449 243 F N 0.070 119.977 119.950 -0.070 0.000 2.234 243 F HA 0.046 4.570 4.527 -0.005 0.000 0.296 243 F C 2.655 178.532 175.800 0.128 0.000 1.089 243 F CA 0.861 58.905 58.000 0.073 0.000 1.343 243 F CB -0.252 38.737 39.000 -0.018 0.000 1.040 243 F HN 0.244 nan 8.300 nan 0.000 0.498 244 A N -0.442 122.487 122.820 0.181 0.000 2.067 244 A HA 0.026 4.344 4.320 -0.005 0.000 0.219 244 A C 2.242 179.852 177.584 0.043 0.000 1.158 244 A CA 1.470 53.560 52.037 0.088 0.000 0.661 244 A CB -1.012 18.009 19.000 0.035 0.000 0.801 244 A HN 0.279 nan 8.150 nan 0.000 0.452 245 A N -1.260 121.588 122.820 0.046 0.000 2.081 245 A HA 0.214 4.531 4.320 -0.005 0.000 0.214 245 A C 1.952 179.532 177.584 -0.007 0.000 1.158 245 A CA 1.093 53.133 52.037 0.004 0.000 0.724 245 A CB -0.189 18.808 19.000 -0.005 0.000 0.826 245 A HN 0.449 nan 8.150 nan 0.000 0.463 246 M N -0.868 118.740 119.600 0.014 0.000 2.421 246 M HA 0.204 4.681 4.480 -0.005 0.000 0.258 246 M C -0.114 176.082 176.300 -0.173 0.000 1.122 246 M CA 0.331 55.576 55.300 -0.091 0.000 1.078 246 M CB -0.142 32.359 32.600 -0.165 0.000 1.380 246 M HN 0.283 nan 8.290 nan 0.000 0.499 247 H N 0.810 119.886 119.070 0.011 0.000 2.479 247 H HA 0.279 4.832 4.556 -0.005 0.000 0.335 247 H C 0.368 175.714 175.328 0.029 0.000 1.142 247 H CA -0.287 55.791 56.048 0.052 0.000 1.234 247 H CB 2.172 32.021 29.762 0.145 0.000 1.503 247 H HN -0.160 nan 8.280 nan 0.000 0.510 248 K N 1.449 121.931 120.400 0.137 0.000 2.098 248 K HA 0.064 4.381 4.320 -0.005 0.000 0.203 248 K C 0.130 176.799 176.600 0.115 0.000 1.051 248 K CA 0.976 57.314 56.287 0.085 0.000 0.957 248 K CB 0.405 32.944 32.500 0.065 0.000 0.738 248 K HN 0.684 nan 8.250 nan 0.000 0.447 249 E N 0.167 120.481 120.200 0.189 0.000 2.317 249 E HA 0.564 4.912 4.350 -0.005 0.000 0.270 249 E C -0.983 175.749 176.600 0.221 0.000 0.885 249 E CA -0.838 55.672 56.400 0.183 0.000 0.760 249 E CB 1.985 31.795 29.700 0.183 0.000 1.227 249 E HN -0.091 nan 8.360 nan 0.000 0.434 250 L N -1.457 119.874 121.223 0.180 0.000 2.940 250 L HA 0.628 4.965 4.340 -0.005 0.000 0.270 250 L C -1.438 175.545 176.870 0.188 0.000 1.030 250 L CA -0.821 54.132 54.840 0.189 0.000 0.928 250 L CB 0.764 42.934 42.059 0.185 0.000 1.506 250 L HN 0.531 nan 8.230 nan 0.000 0.405 251 I N 0.477 121.173 120.570 0.210 0.000 2.608 251 I HA 0.770 4.937 4.170 -0.005 0.000 0.295 251 I C -1.116 175.131 176.117 0.217 0.000 1.049 251 I CA -1.094 60.322 61.300 0.193 0.000 1.063 251 I CB 2.414 40.531 38.000 0.194 0.000 1.248 251 I HN 0.380 nan 8.210 nan 0.000 0.424 252 V N 4.356 124.378 119.914 0.181 0.000 2.483 252 V HA 0.648 4.765 4.120 -0.005 0.000 0.297 252 V C -0.139 176.034 176.094 0.132 0.000 1.027 252 V CA -0.619 61.781 62.300 0.166 0.000 0.855 252 V CB 1.631 33.508 31.823 0.091 0.000 0.995 252 V HN 0.797 nan 8.190 nan 0.000 0.424 253 A N 3.960 126.865 122.820 0.142 0.000 2.273 253 A HA 0.815 5.132 4.320 -0.005 0.000 0.320 253 A C 0.237 177.861 177.584 0.067 0.000 1.358 253 A CA -0.362 51.737 52.037 0.103 0.000 0.910 253 A CB 0.571 19.640 19.000 0.116 0.000 1.159 253 A HN 0.936 nan 8.150 nan 0.000 0.526 254 S N 1.398 117.094 115.700 -0.007 0.000 2.607 254 S HA 0.851 5.318 4.470 -0.005 0.000 0.303 254 S C -0.072 174.391 174.600 -0.228 0.000 1.086 254 S CA -0.573 57.553 58.200 -0.124 0.000 0.995 254 S CB 1.746 64.806 63.200 -0.233 0.000 1.084 254 S HN 1.103 nan 8.310 nan 0.000 0.507 255 S N -0.315 115.178 115.700 -0.344 0.000 2.570 255 S HA 0.647 5.114 4.470 -0.005 0.000 0.286 255 S C -1.490 172.882 174.600 -0.380 0.000 1.099 255 S CA -0.591 57.430 58.200 -0.298 0.000 0.913 255 S CB 0.881 63.942 63.200 -0.232 0.000 1.085 255 S HN 0.700 nan 8.310 nan 0.000 0.480 256 Y N 1.594 121.843 120.300 -0.085 0.000 2.641 256 Y HA 0.333 4.880 4.550 -0.005 0.000 0.248 256 Y C 2.048 177.899 175.900 -0.081 0.000 1.170 256 Y CA -0.271 57.802 58.100 -0.046 0.000 1.201 256 Y CB 0.298 38.669 38.460 -0.148 0.000 1.232 256 Y HN 0.592 nan 8.280 nan 0.000 0.537 257 S N 0.148 115.823 115.700 -0.041 0.000 2.368 257 S HA -0.171 4.296 4.470 -0.005 0.000 0.225 257 S C 1.820 176.167 174.600 -0.422 0.000 1.030 257 S CA 1.671 59.758 58.200 -0.188 0.000 0.999 257 S CB 0.060 63.212 63.200 -0.080 0.000 0.844 257 S HN 0.376 nan 8.310 nan 0.000 0.459 258 K N 1.851 122.129 120.400 -0.203 0.000 2.063 258 K HA 0.101 4.418 4.320 -0.005 0.000 0.204 258 K C 1.746 178.477 176.600 0.218 0.000 1.039 258 K CA 1.119 57.354 56.287 -0.087 0.000 0.957 258 K CB -0.288 32.083 32.500 -0.215 0.000 0.764 258 K HN 0.542 nan 8.250 nan 0.000 0.447 259 N N -0.395 118.516 118.700 0.353 0.000 2.573 259 N HA -0.115 4.623 4.740 -0.005 0.000 0.187 259 N C 0.634 176.288 175.510 0.240 0.000 1.107 259 N CA 0.750 53.993 53.050 0.322 0.000 0.918 259 N CB 0.045 38.705 38.487 0.288 0.000 0.966 259 N HN 0.082 nan 8.380 nan 0.000 0.448 260 F N -0.295 119.718 119.950 0.105 0.000 2.746 260 F HA 0.359 4.885 4.527 -0.002 0.000 0.320 260 F C 1.449 177.188 175.800 -0.101 0.000 1.097 260 F CA -0.023 57.988 58.000 0.018 0.000 1.195 260 F CB 0.893 39.793 39.000 -0.167 0.000 1.056 260 F HN 0.078 nan 8.300 nan 0.000 0.562 261 G N 1.646 110.373 108.800 -0.123 0.000 2.305 261 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.287 261 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.287 261 G C 0.458 175.159 174.900 -0.331 0.000 1.036 261 G CA 0.347 45.206 45.100 -0.402 0.000 0.887 261 G HN 0.408 nan 8.290 nan 0.000 0.505 262 L N -0.305 120.726 121.223 -0.321 0.000 2.984 262 L HA 0.272 4.609 4.340 -0.005 0.000 0.246 262 L C 2.138 178.949 176.870 -0.098 0.000 1.268 262 L CA -0.811 53.952 54.840 -0.127 0.000 1.054 262 L CB -0.358 41.641 42.059 -0.100 0.000 1.393 262 L HN 0.347 nan 8.230 nan 0.000 0.532 263 Y N 0.798 121.124 120.300 0.044 0.000 2.038 263 Y HA -0.406 4.141 4.550 -0.005 0.000 0.266 263 Y C 2.398 178.303 175.900 0.008 0.000 1.220 263 Y CA 2.061 60.174 58.100 0.022 0.000 1.107 263 Y CB -0.807 37.664 38.460 0.017 0.000 0.932 263 Y HN 0.560 nan 8.280 nan 0.000 0.500 264 N N -0.332 118.476 118.700 0.180 0.000 2.398 264 N HA -0.073 4.665 4.740 -0.005 0.000 0.188 264 N C 0.655 176.189 175.510 0.040 0.000 1.122 264 N CA 0.740 53.844 53.050 0.091 0.000 0.866 264 N CB -0.335 38.195 38.487 0.073 0.000 0.970 264 N HN 0.413 nan 8.380 nan 0.000 0.462 265 E N 0.719 120.936 120.200 0.028 0.000 2.474 265 E HA 0.059 4.406 4.350 -0.005 0.000 0.194 265 E C -0.256 176.318 176.600 -0.042 0.000 1.041 265 E CA -0.082 56.319 56.400 0.002 0.000 0.874 265 E CB 0.116 29.827 29.700 0.018 0.000 0.914 265 E HN 0.172 nan 8.360 nan 0.000 0.498 266 R N -0.069 120.409 120.500 -0.037 0.000 2.994 266 R HA -0.118 4.219 4.340 -0.005 0.000 0.267 266 R C -0.752 175.492 176.300 -0.093 0.000 0.914 266 R CA 0.197 56.261 56.100 -0.060 0.000 0.668 266 R CB -3.099 27.152 30.300 -0.082 0.000 1.524 266 R HN -0.075 nan 8.270 nan 0.000 0.478 267 V N 0.646 120.518 119.914 -0.071 0.000 2.357 267 V HA 0.870 4.987 4.120 -0.005 0.000 0.284 267 V C 1.157 177.297 176.094 0.077 0.000 1.018 267 V CA 0.163 62.425 62.300 -0.063 0.000 0.841 267 V CB 1.985 33.738 31.823 -0.117 0.000 0.991 267 V HN 0.736 nan 8.190 nan 0.000 0.437 268 G N 2.951 111.814 108.800 0.105 0.000 2.663 268 G HA2 0.913 4.870 3.960 -0.005 0.000 0.299 268 G HA3 0.913 4.870 3.960 -0.005 0.000 0.299 268 G C -1.441 173.615 174.900 0.260 0.000 1.372 268 G CA -0.135 45.043 45.100 0.130 0.000 0.781 268 G HN 1.124 nan 8.290 nan 0.000 0.491 269 A N -1.713 121.204 122.820 0.163 0.000 2.594 269 A HA 0.645 4.962 4.320 -0.005 0.000 0.295 269 A C -1.343 176.311 177.584 0.118 0.000 1.071 269 A CA -0.350 51.811 52.037 0.207 0.000 0.685 269 A CB 1.454 20.575 19.000 0.203 0.000 1.285 269 A HN 1.729 nan 8.150 nan 0.000 0.405 270 C N 1.808 121.197 119.300 0.147 0.000 2.322 270 C HA 0.794 5.252 4.460 -0.005 0.000 0.324 270 C C -0.035 175.025 174.990 0.116 0.000 1.249 270 C CA 0.055 59.150 59.018 0.128 0.000 1.453 270 C CB -0.251 27.574 27.740 0.142 0.000 2.145 270 C HN 0.812 nan 8.230 nan 0.000 0.466 271 T N 6.403 121.009 114.554 0.087 0.000 2.771 271 T HA 0.525 4.873 4.350 -0.005 0.000 0.281 271 T C -0.739 174.002 174.700 0.069 0.000 0.982 271 T CA -0.323 61.818 62.100 0.069 0.000 0.978 271 T CB 1.279 70.206 68.868 0.099 0.000 0.930 271 T HN 0.514 nan 8.240 nan 0.000 0.447 272 L N 4.726 125.944 121.223 -0.009 0.000 2.313 272 L HA 0.753 5.090 4.340 -0.005 0.000 0.283 272 L C -0.598 176.257 176.870 -0.024 0.000 1.013 272 L CA -0.736 54.092 54.840 -0.019 0.000 0.816 272 L CB 1.492 43.497 42.059 -0.089 0.000 1.236 272 L HN 0.522 nan 8.230 nan 0.000 0.419 273 V N 4.300 124.231 119.914 0.029 0.000 2.540 273 V HA 1.017 5.134 4.120 -0.005 0.000 0.302 273 V C -0.641 175.475 176.094 0.036 0.000 1.035 273 V CA 0.185 62.479 62.300 -0.008 0.000 0.873 273 V CB 1.375 33.151 31.823 -0.078 0.000 0.992 273 V HN 1.041 nan 8.190 nan 0.000 0.428 274 A N 4.523 127.352 122.820 0.015 0.000 2.435 274 A HA 0.933 5.250 4.320 -0.005 0.000 0.296 274 A C 1.187 178.786 177.584 0.024 0.000 1.147 274 A CA -0.249 51.817 52.037 0.049 0.000 0.775 274 A CB 1.474 20.512 19.000 0.064 0.000 1.340 274 A HN 2.134 nan 8.150 nan 0.000 0.427 275 A N -0.002 122.840 122.820 0.037 0.000 1.997 275 A HA 0.054 4.372 4.320 -0.005 0.000 0.221 275 A C 0.761 178.346 177.584 0.001 0.000 1.172 275 A CA 2.312 54.360 52.037 0.019 0.000 0.645 275 A CB -0.680 18.335 19.000 0.024 0.000 0.813 275 A HN 1.075 nan 8.150 nan 0.000 0.454 276 D N -4.603 115.800 120.400 0.005 0.000 2.665 276 D HA 0.211 4.848 4.640 -0.005 0.000 0.287 276 D C 0.282 176.581 176.300 -0.002 0.000 1.266 276 D CA 0.198 54.195 54.000 -0.005 0.000 0.830 276 D CB 0.415 41.215 40.800 0.001 0.000 1.356 276 D HN -0.062 nan 8.370 nan 0.000 0.437 277 S N -0.275 115.421 115.700 -0.007 0.000 2.382 277 S HA -0.177 4.290 4.470 -0.005 0.000 0.228 277 S C 1.472 176.082 174.600 0.017 0.000 1.027 277 S CA 1.171 59.369 58.200 -0.004 0.000 0.991 277 S CB -0.227 62.969 63.200 -0.007 0.000 0.823 277 S HN 0.577 nan 8.310 nan 0.000 0.469 278 E N 1.241 121.453 120.200 0.021 0.000 2.110 278 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 278 E C 1.777 178.405 176.600 0.047 0.000 0.988 278 E CA 1.490 57.910 56.400 0.033 0.000 0.804 278 E CB -0.227 29.489 29.700 0.027 0.000 0.745 278 E HN 0.553 nan 8.360 nan 0.000 0.458 279 T N 0.464 115.046 114.554 0.046 0.000 2.851 279 T HA -0.077 4.270 4.350 -0.005 0.000 0.262 279 T C 1.958 176.709 174.700 0.084 0.000 1.043 279 T CA 0.965 63.105 62.100 0.065 0.000 1.140 279 T CB -0.380 68.525 68.868 0.061 0.000 0.872 279 T HN 0.031 nan 8.240 nan 0.000 0.446 280 V N 1.945 121.893 119.914 0.057 0.000 2.594 280 V HA -0.167 3.950 4.120 -0.005 0.000 0.253 280 V C 1.955 178.105 176.094 0.092 0.000 1.069 280 V CA 1.869 64.199 62.300 0.049 0.000 1.082 280 V CB -0.538 31.272 31.823 -0.023 0.000 0.680 280 V HN 0.338 nan 8.190 nan 0.000 0.469 281 D N -0.355 120.101 120.400 0.093 0.000 2.103 281 D HA -0.110 4.527 4.640 -0.005 0.000 0.199 281 D C 2.388 178.790 176.300 0.171 0.000 0.978 281 D CA 1.213 55.297 54.000 0.140 0.000 0.829 281 D CB -0.225 40.632 40.800 0.096 0.000 0.981 281 D HN 0.353 nan 8.370 nan 0.000 0.464 282 R N 0.382 120.962 120.500 0.133 0.000 2.083 282 R HA -0.079 4.258 4.340 -0.005 0.000 0.237 282 R C 2.207 178.615 176.300 0.179 0.000 1.137 282 R CA 1.403 57.581 56.100 0.129 0.000 0.951 282 R CB -0.216 30.146 30.300 0.104 0.000 0.851 282 R HN 0.103 nan 8.270 nan 0.000 0.434 283 A N 0.351 123.304 122.820 0.221 0.000 1.877 283 A HA -0.196 4.121 4.320 -0.005 0.000 0.216 283 A C 1.945 179.732 177.584 0.338 0.000 1.186 283 A CA 1.133 53.371 52.037 0.334 0.000 0.620 283 A CB -0.700 18.516 19.000 0.360 0.000 0.822 283 A HN 0.371 nan 8.150 nan 0.000 0.443 284 F N 1.969 121.944 119.950 0.042 0.000 2.161 284 F HA -0.193 4.332 4.527 -0.004 0.000 0.300 284 F C 2.818 178.628 175.800 0.016 0.000 1.089 284 F CA 1.451 59.431 58.000 -0.033 0.000 1.282 284 F CB -0.606 38.382 39.000 -0.019 0.000 1.010 284 F HN 0.350 nan 8.300 nan 0.000 0.485 285 S N -0.478 115.272 115.700 0.084 0.000 2.400 285 S HA -0.239 4.228 4.470 -0.005 0.000 0.232 285 S C 1.835 176.421 174.600 -0.024 0.000 1.025 285 S CA 1.305 59.486 58.200 -0.031 0.000 0.993 285 S CB -0.568 62.654 63.200 0.037 0.000 0.808 285 S HN 0.538 nan 8.310 nan 0.000 0.478 286 Q N 0.138 120.005 119.800 0.111 0.000 2.311 286 Q HA 0.143 4.481 4.340 -0.005 0.000 0.203 286 Q C 2.042 178.171 176.000 0.215 0.000 0.954 286 Q CA 1.100 57.012 55.803 0.182 0.000 0.885 286 Q CB -0.302 28.599 28.738 0.271 0.000 0.963 286 Q HN 0.817 nan 8.270 nan 0.000 0.471 287 M N 0.441 120.096 119.600 0.091 0.000 2.193 287 M HA -0.080 4.397 4.480 -0.005 0.000 0.265 287 M C 1.776 177.965 176.300 -0.186 0.000 1.071 287 M CA 1.406 56.666 55.300 -0.066 0.000 1.140 287 M CB 0.166 32.571 32.600 -0.326 0.000 1.369 287 M HN -0.129 nan 8.290 nan 0.000 0.423 288 K N 0.455 120.642 120.400 -0.355 0.000 2.097 288 K HA -0.093 4.224 4.320 -0.005 0.000 0.206 288 K C 2.039 178.525 176.600 -0.190 0.000 1.049 288 K CA 1.419 57.502 56.287 -0.340 0.000 0.933 288 K CB -0.345 31.916 32.500 -0.397 0.000 0.717 288 K HN 0.501 nan 8.250 nan 0.000 0.442 289 A N 1.507 124.257 122.820 -0.117 0.000 1.933 289 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 289 A C 2.331 179.875 177.584 -0.067 0.000 1.175 289 A CA 1.851 53.843 52.037 -0.074 0.000 0.628 289 A CB -0.539 18.444 19.000 -0.028 0.000 0.814 289 A HN 0.340 nan 8.150 nan 0.000 0.444 290 A N -0.561 122.241 122.820 -0.030 0.000 2.067 290 A HA 0.039 4.356 4.320 -0.005 0.000 0.219 290 A C 2.025 179.553 177.584 -0.093 0.000 1.158 290 A CA 1.324 53.353 52.037 -0.013 0.000 0.661 290 A CB -0.491 18.558 19.000 0.083 0.000 0.801 290 A HN 0.508 nan 8.150 nan 0.000 0.452 291 I N -1.425 119.043 120.570 -0.170 0.000 2.333 291 I HA -0.133 4.034 4.170 -0.005 0.000 0.246 291 I C 2.558 178.426 176.117 -0.416 0.000 1.106 291 I CA 1.114 62.199 61.300 -0.358 0.000 1.411 291 I CB -0.163 37.643 38.000 -0.322 0.000 1.082 291 I HN 0.229 nan 8.210 nan 0.000 0.420 292 R N 2.025 122.368 120.500 -0.261 0.000 2.096 292 R HA -0.134 4.204 4.340 -0.005 0.000 0.240 292 R C 1.964 178.156 176.300 -0.180 0.000 1.139 292 R CA 2.042 58.016 56.100 -0.210 0.000 0.952 292 R CB -0.800 29.412 30.300 -0.148 0.000 0.854 292 R HN 0.345 nan 8.270 nan 0.000 0.436 293 A N -0.784 121.951 122.820 -0.141 0.000 2.239 293 A HA 0.008 4.325 4.320 -0.005 0.000 0.209 293 A C 1.464 178.991 177.584 -0.096 0.000 1.171 293 A CA 0.968 52.948 52.037 -0.094 0.000 0.768 293 A CB -0.682 18.284 19.000 -0.058 0.000 0.790 293 A HN 0.628 nan 8.150 nan 0.000 0.478 294 N N -1.748 116.846 118.700 -0.177 0.000 2.528 294 N HA 0.141 4.878 4.740 -0.005 0.000 0.208 294 N C 1.087 176.532 175.510 -0.108 0.000 1.218 294 N CA 0.423 53.392 53.050 -0.136 0.000 1.112 294 N CB 0.136 38.533 38.487 -0.150 0.000 1.423 294 N HN 0.335 nan 8.380 nan 0.000 0.497 295 Y N -0.903 119.395 120.300 -0.003 0.000 2.467 295 Y HA 0.575 5.122 4.550 -0.004 0.000 0.250 295 Y C 1.215 177.112 175.900 -0.005 0.000 1.155 295 Y CA 0.024 58.124 58.100 0.000 0.000 1.249 295 Y CB 0.108 38.571 38.460 0.006 0.000 1.146 295 Y HN 0.228 nan 8.280 nan 0.000 0.524 296 S N 0.231 115.700 115.700 -0.385 0.000 1.764 296 S HA -0.250 4.218 4.470 -0.005 0.000 0.248 296 S C 0.421 174.931 174.600 -0.150 0.000 0.823 296 S CA 1.588 59.653 58.200 -0.225 0.000 1.642 296 S CB -1.801 61.332 63.200 -0.112 0.000 1.142 296 S HN 0.993 nan 8.310 nan 0.000 0.495 297 S N 2.486 118.237 115.700 0.085 0.000 2.595 297 S HA 0.847 5.314 4.470 -0.005 0.000 0.281 297 S C -3.285 171.535 174.600 0.366 0.000 1.117 297 S CA -1.141 57.171 58.200 0.185 0.000 0.873 297 S CB 2.589 65.872 63.200 0.138 0.000 1.108 297 S HN 0.550 nan 8.310 nan 0.000 0.477 298 P HA 0.571 nan 4.420 nan 0.000 0.285 298 P C -3.040 174.269 177.300 0.015 0.000 1.280 298 P CA -2.255 60.908 63.100 0.105 0.000 0.862 298 P CB -0.587 31.135 31.700 0.036 0.000 1.153 299 P HA 0.127 nan 4.420 nan 0.000 0.271 299 P C 0.437 177.686 177.300 -0.086 0.000 1.226 299 P CA 0.114 63.178 63.100 -0.061 0.000 0.765 299 P CB 0.301 31.951 31.700 -0.084 0.000 0.835 300 A N 3.538 126.327 122.820 -0.051 0.000 1.855 300 A HA -0.228 4.090 4.320 -0.005 0.000 0.215 300 A C 2.060 179.589 177.584 -0.090 0.000 1.191 300 A CA 1.729 53.721 52.037 -0.074 0.000 0.613 300 A CB -1.704 17.274 19.000 -0.036 0.000 0.829 300 A HN 0.621 nan 8.150 nan 0.000 0.442 301 H N -0.323 118.675 119.070 -0.121 0.000 2.275 301 H HA -0.213 4.341 4.556 -0.004 0.000 0.287 301 H C 2.225 177.459 175.328 -0.158 0.000 1.097 301 H CA 2.787 58.765 56.048 -0.116 0.000 1.169 301 H CB -0.775 28.934 29.762 -0.088 0.000 1.349 301 H HN 0.367 nan 8.280 nan 0.000 0.501 302 G N -0.641 108.074 108.800 -0.142 0.000 2.446 302 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.217 302 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.217 302 G C 1.885 176.541 174.900 -0.408 0.000 1.168 302 G CA 1.386 46.334 45.100 -0.253 0.000 0.771 302 G HN 0.678 nan 8.290 nan 0.000 0.551 303 A N 0.658 123.212 122.820 -0.443 0.000 1.930 303 A HA 0.072 4.390 4.320 -0.005 0.000 0.217 303 A C 2.686 180.002 177.584 -0.447 0.000 1.175 303 A CA 2.131 53.782 52.037 -0.643 0.000 0.627 303 A CB -0.433 18.046 19.000 -0.868 0.000 0.815 303 A HN 0.329 nan 8.150 nan 0.000 0.443 304 S N -0.315 115.183 115.700 -0.336 0.000 2.402 304 S HA -0.100 4.367 4.470 -0.005 0.000 0.229 304 S C 1.818 176.251 174.600 -0.278 0.000 1.021 304 S CA 1.214 59.269 58.200 -0.242 0.000 0.974 304 S CB -0.424 62.670 63.200 -0.177 0.000 0.800 304 S HN 0.320 nan 8.310 nan 0.000 0.484 305 V N 1.663 121.349 119.914 -0.380 0.000 2.295 305 V HA -0.150 3.968 4.120 -0.005 0.000 0.246 305 V C 2.359 178.203 176.094 -0.416 0.000 1.049 305 V CA 1.507 63.585 62.300 -0.370 0.000 1.024 305 V CB -0.646 30.936 31.823 -0.403 0.000 0.648 305 V HN 0.357 nan 8.190 nan 0.000 0.447 306 V N 0.140 119.694 119.914 -0.600 0.000 2.343 306 V HA -0.228 3.889 4.120 -0.005 0.000 0.247 306 V C 2.636 178.408 176.094 -0.538 0.000 1.051 306 V CA 1.988 63.748 62.300 -0.901 0.000 1.036 306 V CB -1.041 30.075 31.823 -1.178 0.000 0.654 306 V HN 0.565 nan 8.190 nan 0.000 0.451 307 A N -0.338 122.306 122.820 -0.293 0.000 1.969 307 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 307 A C 2.378 179.853 177.584 -0.182 0.000 1.169 307 A CA 2.205 54.143 52.037 -0.165 0.000 0.635 307 A CB -0.788 18.186 19.000 -0.043 0.000 0.810 307 A HN 0.511 nan 8.150 nan 0.000 0.445 308 T N 0.363 114.790 114.554 -0.212 0.000 2.737 308 T HA -0.071 4.277 4.350 -0.005 0.000 0.265 308 T C 1.820 176.394 174.700 -0.209 0.000 1.038 308 T CA 1.478 63.438 62.100 -0.233 0.000 1.144 308 T CB -0.364 68.347 68.868 -0.261 0.000 0.866 308 T HN 0.413 nan 8.240 nan 0.000 0.434 309 I N 0.875 121.331 120.570 -0.190 0.000 2.142 309 I HA -0.119 4.048 4.170 -0.005 0.000 0.240 309 I C 2.224 178.289 176.117 -0.088 0.000 1.078 309 I CA 1.291 62.524 61.300 -0.112 0.000 1.343 309 I CB -0.398 37.566 38.000 -0.061 0.000 1.046 309 I HN 0.176 nan 8.210 nan 0.000 0.405 310 L N -0.250 120.887 121.223 -0.143 0.000 2.265 310 L HA -0.160 4.178 4.340 -0.005 0.000 0.215 310 L C 2.438 179.271 176.870 -0.062 0.000 1.117 310 L CA 0.865 55.652 54.840 -0.088 0.000 0.782 310 L CB -0.531 41.443 42.059 -0.142 0.000 0.914 310 L HN 0.179 nan 8.230 nan 0.000 0.441 311 S N -1.055 114.591 115.700 -0.091 0.000 2.446 311 S HA -0.016 4.451 4.470 -0.005 0.000 0.225 311 S C 0.962 175.520 174.600 -0.069 0.000 1.016 311 S CA 0.185 58.339 58.200 -0.078 0.000 0.943 311 S CB -0.152 62.989 63.200 -0.099 0.000 0.786 311 S HN 0.378 nan 8.310 nan 0.000 0.508 312 N N 1.537 120.189 118.700 -0.081 0.000 2.426 312 N HA 0.086 4.823 4.740 -0.005 0.000 0.275 312 N C -0.347 175.145 175.510 -0.031 0.000 1.019 312 N CA -0.101 52.905 53.050 -0.072 0.000 0.941 312 N CB 1.175 39.592 38.487 -0.118 0.000 1.123 312 N HN -0.025 nan 8.380 nan 0.000 0.486 313 D N 3.139 123.527 120.400 -0.020 0.000 2.123 313 D HA -0.143 4.494 4.640 -0.005 0.000 0.196 313 D C 1.552 177.853 176.300 0.002 0.000 0.992 313 D CA 1.154 55.152 54.000 -0.003 0.000 0.833 313 D CB -0.016 40.780 40.800 -0.006 0.000 0.954 313 D HN 0.699 nan 8.370 nan 0.000 0.455 314 A N 1.306 124.122 122.820 -0.007 0.000 1.841 314 A HA -0.154 4.163 4.320 -0.005 0.000 0.216 314 A C 2.452 180.041 177.584 0.008 0.000 1.199 314 A CA 1.033 53.068 52.037 -0.003 0.000 0.621 314 A CB -1.035 17.959 19.000 -0.009 0.000 0.835 314 A HN 0.190 nan 8.150 nan 0.000 0.445 315 L N -1.046 120.179 121.223 0.003 0.000 2.079 315 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 315 L C 2.883 179.805 176.870 0.086 0.000 1.081 315 L CA 1.890 56.744 54.840 0.024 0.000 0.752 315 L CB -0.433 41.614 42.059 -0.021 0.000 0.896 315 L HN 0.526 nan 8.230 nan 0.000 0.433 316 R N -0.013 120.539 120.500 0.087 0.000 2.096 316 R HA -0.163 4.174 4.340 -0.005 0.000 0.235 316 R C 2.289 178.681 176.300 0.154 0.000 1.127 316 R CA 1.286 57.498 56.100 0.186 0.000 0.968 316 R CB -0.143 30.240 30.300 0.138 0.000 0.861 316 R HN 0.344 nan 8.270 nan 0.000 0.440 317 A N 1.116 123.969 122.820 0.055 0.000 1.877 317 A HA -0.132 4.185 4.320 -0.005 0.000 0.216 317 A C 2.134 179.697 177.584 -0.036 0.000 1.186 317 A CA 1.321 53.354 52.037 -0.008 0.000 0.620 317 A CB -0.469 18.525 19.000 -0.011 0.000 0.822 317 A HN 0.340 nan 8.150 nan 0.000 0.443 318 I N -2.241 118.331 120.570 0.003 0.000 2.142 318 I HA -0.276 3.891 4.170 -0.005 0.000 0.240 318 I C 2.447 178.548 176.117 -0.027 0.000 1.078 318 I CA 1.776 63.071 61.300 -0.008 0.000 1.343 318 I CB -0.386 37.627 38.000 0.022 0.000 1.046 318 I HN 0.752 nan 8.210 nan 0.000 0.405 319 W N 2.298 123.517 121.300 -0.136 0.000 2.318 319 W HA -0.245 4.415 4.660 0.001 0.000 0.313 319 W C 2.307 178.665 176.519 -0.267 0.000 1.221 319 W CA 1.720 58.932 57.345 -0.222 0.000 1.266 319 W CB -0.385 28.913 29.460 -0.270 0.000 1.150 319 W HN 0.087 nan 8.180 nan 0.000 0.496 320 E N -0.398 119.410 120.200 -0.654 0.000 2.153 320 E HA -0.301 4.047 4.350 -0.005 0.000 0.194 320 E C 2.015 178.253 176.600 -0.602 0.000 0.988 320 E CA 1.435 57.300 56.400 -0.893 0.000 0.811 320 E CB -0.246 29.141 29.700 -0.522 0.000 0.746 320 E HN 0.259 nan 8.360 nan 0.000 0.466 321 Q N 1.314 120.887 119.800 -0.379 0.000 2.083 321 Q HA -0.162 4.176 4.340 -0.005 0.000 0.198 321 Q C 1.526 177.349 176.000 -0.295 0.000 0.969 321 Q CA 1.573 57.212 55.803 -0.272 0.000 0.838 321 Q CB 0.054 28.694 28.738 -0.164 0.000 0.900 321 Q HN 0.277 nan 8.270 nan 0.000 0.436 322 E N -0.274 119.739 120.200 -0.312 0.000 2.153 322 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 322 E C 1.829 178.194 176.600 -0.392 0.000 0.988 322 E CA 1.074 57.310 56.400 -0.274 0.000 0.811 322 E CB -0.188 29.401 29.700 -0.186 0.000 0.746 322 E HN 0.288 nan 8.360 nan 0.000 0.466 323 L N 1.155 122.018 121.223 -0.600 0.000 2.109 323 L HA -0.103 4.234 4.340 -0.005 0.000 0.207 323 L C 2.560 179.096 176.870 -0.557 0.000 1.086 323 L CA 2.098 56.523 54.840 -0.691 0.000 0.760 323 L CB -0.636 40.828 42.059 -0.992 0.000 0.910 323 L HN 0.151 nan 8.230 nan 0.000 0.437 324 T N -3.998 110.287 114.554 -0.449 0.000 2.904 324 T HA -0.140 4.208 4.350 -0.005 0.000 0.267 324 T C 1.672 176.236 174.700 -0.227 0.000 1.059 324 T CA 1.210 63.122 62.100 -0.313 0.000 1.137 324 T CB -0.499 68.224 68.868 -0.243 0.000 0.879 324 T HN 0.292 nan 8.240 nan 0.000 0.467 325 D N 1.198 121.468 120.400 -0.217 0.000 2.097 325 D HA -0.028 4.609 4.640 -0.005 0.000 0.195 325 D C 2.179 178.417 176.300 -0.104 0.000 0.989 325 D CA 1.310 55.234 54.000 -0.128 0.000 0.827 325 D CB -0.363 40.376 40.800 -0.102 0.000 0.966 325 D HN 0.458 nan 8.370 nan 0.000 0.456 326 M N -0.036 119.417 119.600 -0.246 0.000 2.086 326 M HA -0.146 4.331 4.480 -0.005 0.000 0.261 326 M C 2.364 178.629 176.300 -0.058 0.000 1.067 326 M CA 1.221 56.324 55.300 -0.330 0.000 1.116 326 M CB -0.238 31.892 32.600 -0.784 0.000 1.348 326 M HN -0.067 nan 8.290 nan 0.000 0.407 327 R N 0.641 121.037 120.500 -0.174 0.000 2.081 327 R HA -0.190 4.148 4.340 -0.005 0.000 0.235 327 R C 2.018 178.333 176.300 0.025 0.000 1.131 327 R CA 1.820 57.892 56.100 -0.047 0.000 0.960 327 R CB -0.195 29.999 30.300 -0.177 0.000 0.856 327 R HN 0.460 nan 8.270 nan 0.000 0.436 328 Q N -0.203 119.587 119.800 -0.017 0.000 2.124 328 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 328 Q C 2.223 178.258 176.000 0.058 0.000 0.977 328 Q CA 1.609 57.419 55.803 0.012 0.000 0.850 328 Q CB -0.128 28.600 28.738 -0.016 0.000 0.901 328 Q HN 0.321 nan 8.270 nan 0.000 0.429 329 R N 0.557 121.117 120.500 0.100 0.000 2.148 329 R HA -0.088 4.249 4.340 -0.005 0.000 0.227 329 R C 1.872 178.257 176.300 0.143 0.000 1.103 329 R CA 0.856 57.038 56.100 0.138 0.000 0.983 329 R CB -0.002 30.429 30.300 0.218 0.000 0.874 329 R HN 0.259 nan 8.270 nan 0.000 0.451 330 I N 0.643 121.321 120.570 0.181 0.000 2.406 330 I HA -0.222 3.946 4.170 -0.005 0.000 0.249 330 I C 2.229 178.401 176.117 0.092 0.000 1.122 330 I CA 0.970 62.358 61.300 0.146 0.000 1.431 330 I CB -0.133 37.981 38.000 0.189 0.000 1.087 330 I HN 0.229 nan 8.210 nan 0.000 0.424 331 Q N 0.654 120.506 119.800 0.087 0.000 2.061 331 Q HA -0.272 4.066 4.340 -0.005 0.000 0.204 331 Q C 2.239 178.273 176.000 0.057 0.000 0.984 331 Q CA 1.814 57.657 55.803 0.067 0.000 0.846 331 Q CB -0.442 28.329 28.738 0.056 0.000 0.902 331 Q HN 0.484 nan 8.270 nan 0.000 0.421 332 R N 0.608 121.140 120.500 0.054 0.000 2.082 332 R HA -0.162 4.175 4.340 -0.005 0.000 0.234 332 R C 2.173 178.501 176.300 0.047 0.000 1.136 332 R CA 1.852 57.979 56.100 0.045 0.000 0.935 332 R CB -0.224 30.101 30.300 0.041 0.000 0.842 332 R HN 0.127 nan 8.270 nan 0.000 0.430 333 M N 1.632 121.259 119.600 0.045 0.000 2.260 333 M HA -0.177 4.300 4.480 -0.005 0.000 0.261 333 M C 2.288 178.627 176.300 0.066 0.000 1.066 333 M CA 1.845 57.167 55.300 0.036 0.000 1.082 333 M CB -0.959 31.642 32.600 0.002 0.000 1.388 333 M HN 0.404 nan 8.290 nan 0.000 0.419 334 R N -0.077 120.463 120.500 0.068 0.000 2.090 334 R HA -0.104 4.234 4.340 -0.005 0.000 0.228 334 R C 1.776 178.146 176.300 0.117 0.000 1.110 334 R CA 0.920 57.083 56.100 0.106 0.000 0.973 334 R CB -0.676 29.680 30.300 0.092 0.000 0.869 334 R HN 0.426 nan 8.270 nan 0.000 0.440 335 Q N 1.080 120.923 119.800 0.071 0.000 2.050 335 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 335 Q C 2.240 178.264 176.000 0.039 0.000 0.980 335 Q CA 1.051 56.881 55.803 0.044 0.000 0.840 335 Q CB -0.352 28.405 28.738 0.031 0.000 0.898 335 Q HN 0.256 nan 8.270 nan 0.000 0.424 336 L N 0.507 121.762 121.223 0.054 0.000 2.127 336 L HA -0.145 4.192 4.340 -0.005 0.000 0.211 336 L C 2.103 179.013 176.870 0.067 0.000 1.089 336 L CA 1.467 56.334 54.840 0.046 0.000 0.757 336 L CB -0.772 41.315 42.059 0.047 0.000 0.899 336 L HN 0.091 nan 8.230 nan 0.000 0.434 337 F N -0.560 119.348 119.950 -0.071 0.000 2.113 337 F HA -0.151 4.373 4.527 -0.006 0.000 0.297 337 F C 2.477 178.194 175.800 -0.138 0.000 1.103 337 F CA 1.899 59.834 58.000 -0.109 0.000 1.248 337 F CB -0.831 38.105 39.000 -0.107 0.000 0.999 337 F HN 0.012 nan 8.300 nan 0.000 0.475 338 V N 0.452 120.249 119.914 -0.195 0.000 2.358 338 V HA -0.265 3.852 4.120 -0.005 0.000 0.246 338 V C 1.918 177.876 176.094 -0.227 0.000 1.047 338 V CA 2.569 64.682 62.300 -0.312 0.000 1.035 338 V CB -0.964 30.750 31.823 -0.182 0.000 0.658 338 V HN 0.515 nan 8.190 nan 0.000 0.452 339 N N 0.284 118.908 118.700 -0.126 0.000 2.043 339 N HA -0.175 4.562 4.740 -0.005 0.000 0.193 339 N C 1.866 177.308 175.510 -0.113 0.000 1.037 339 N CA 2.059 55.055 53.050 -0.091 0.000 0.851 339 N CB -0.460 37.998 38.487 -0.048 0.000 1.027 339 N HN 0.543 nan 8.380 nan 0.000 0.422 340 T N 1.879 116.362 114.554 -0.119 0.000 2.684 340 T HA -0.127 4.220 4.350 -0.005 0.000 0.267 340 T C 1.896 176.490 174.700 -0.176 0.000 1.036 340 T CA 0.750 62.780 62.100 -0.117 0.000 1.148 340 T CB -0.343 68.480 68.868 -0.076 0.000 0.863 340 T HN 0.048 nan 8.240 nan 0.000 0.436 341 L N 1.337 122.375 121.223 -0.308 0.000 2.013 341 L HA -0.144 4.193 4.340 -0.005 0.000 0.212 341 L C 2.697 179.442 176.870 -0.209 0.000 1.073 341 L CA 1.839 56.452 54.840 -0.378 0.000 0.753 341 L CB -1.185 40.434 42.059 -0.733 0.000 0.890 341 L HN 0.413 nan 8.230 nan 0.000 0.432 342 Q N -0.312 119.390 119.800 -0.164 0.000 2.084 342 Q HA -0.249 4.088 4.340 -0.005 0.000 0.202 342 Q C 1.958 177.919 176.000 -0.064 0.000 0.978 342 Q CA 2.011 57.765 55.803 -0.081 0.000 0.844 342 Q CB -0.370 28.331 28.738 -0.062 0.000 0.898 342 Q HN 0.673 nan 8.270 nan 0.000 0.426 343 E N -0.040 120.116 120.200 -0.074 0.000 2.478 343 E HA -0.135 4.213 4.350 -0.005 0.000 0.198 343 E C 0.904 177.472 176.600 -0.053 0.000 1.046 343 E CA 0.541 56.909 56.400 -0.053 0.000 0.870 343 E CB 0.166 29.837 29.700 -0.047 0.000 0.818 343 E HN 0.329 nan 8.360 nan 0.000 0.527 344 K N -0.059 120.298 120.400 -0.072 0.000 2.358 344 K HA 0.139 4.456 4.320 -0.005 0.000 0.197 344 K C 0.444 177.012 176.600 -0.053 0.000 1.025 344 K CA 0.487 56.734 56.287 -0.066 0.000 1.104 344 K CB 1.124 33.572 32.500 -0.086 0.000 0.855 344 K HN 0.238 nan 8.250 nan 0.000 0.531 345 G N 1.936 110.711 108.800 -0.042 0.000 2.255 345 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.239 345 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.239 345 G C -0.016 174.878 174.900 -0.010 0.000 1.083 345 G CA -0.025 45.062 45.100 -0.021 0.000 0.826 345 G HN 0.380 nan 8.290 nan 0.000 0.493 346 A N -0.076 122.740 122.820 -0.007 0.000 2.401 346 A HA 0.674 4.991 4.320 -0.005 0.000 0.259 346 A C 1.322 178.954 177.584 0.081 0.000 1.103 346 A CA 0.564 52.630 52.037 0.049 0.000 0.789 346 A CB 0.383 19.437 19.000 0.089 0.000 1.035 346 A HN 0.381 nan 8.150 nan 0.000 0.491 347 N N 1.006 119.761 118.700 0.092 0.000 2.009 347 N HA -0.112 4.626 4.740 -0.005 0.000 0.195 347 N C 0.628 176.176 175.510 0.063 0.000 1.076 347 N CA 1.329 54.417 53.050 0.064 0.000 0.863 347 N CB -0.622 37.901 38.487 0.059 0.000 1.062 347 N HN 0.763 nan 8.380 nan 0.000 0.425 348 R N 0.670 121.203 120.500 0.055 0.000 2.873 348 R HA 0.042 4.379 4.340 -0.005 0.000 0.267 348 R C -0.179 176.102 176.300 -0.032 0.000 1.009 348 R CA 0.122 56.178 56.100 -0.074 0.000 1.152 348 R CB -0.056 30.037 30.300 -0.345 0.000 1.047 348 R HN 0.369 nan 8.270 nan 0.000 0.470 349 D N 0.167 120.500 120.400 -0.111 0.000 2.274 349 D HA 0.103 4.740 4.640 -0.005 0.000 0.239 349 D C -0.742 175.475 176.300 -0.138 0.000 1.104 349 D CA -0.354 53.626 54.000 -0.035 0.000 0.840 349 D CB 0.454 41.251 40.800 -0.005 0.000 1.100 349 D HN 0.407 nan 8.370 nan 0.000 0.477 350 F N 1.766 121.630 119.950 -0.144 0.000 2.647 350 F HA 0.103 4.627 4.527 -0.005 0.000 0.300 350 F C 2.215 177.616 175.800 -0.665 0.000 1.106 350 F CA -0.247 57.479 58.000 -0.456 0.000 1.313 350 F CB 0.255 38.997 39.000 -0.430 0.000 1.007 350 F HN 0.411 nan 8.300 nan 0.000 0.536 351 S N 0.192 115.774 115.700 -0.196 0.000 2.440 351 S HA -0.289 4.178 4.470 -0.005 0.000 0.238 351 S C 1.949 176.443 174.600 -0.177 0.000 1.010 351 S CA 1.269 59.385 58.200 -0.141 0.000 0.972 351 S CB -1.320 61.866 63.200 -0.023 0.000 0.774 351 S HN 0.542 nan 8.310 nan 0.000 0.501 352 F N 1.583 121.506 119.950 -0.045 0.000 2.307 352 F HA 0.114 4.638 4.527 -0.004 0.000 0.301 352 F C 1.830 177.686 175.800 0.094 0.000 1.076 352 F CA 0.057 58.047 58.000 -0.016 0.000 1.383 352 F CB -0.956 37.944 39.000 -0.167 0.000 1.055 352 F HN 0.126 nan 8.300 nan 0.000 0.526 353 I N 1.321 121.599 120.570 -0.486 0.000 2.423 353 I HA -0.260 3.907 4.170 -0.005 0.000 0.254 353 I C 2.237 178.378 176.117 0.041 0.000 1.151 353 I CA 1.042 62.268 61.300 -0.124 0.000 1.421 353 I CB -0.452 37.469 38.000 -0.132 0.000 1.079 353 I HN 0.265 nan 8.210 nan 0.000 0.431 354 I N 0.979 121.558 120.570 0.015 0.000 2.546 354 I HA -0.213 3.955 4.170 -0.005 0.000 0.255 354 I C 2.313 178.484 176.117 0.090 0.000 1.163 354 I CA 1.121 62.453 61.300 0.054 0.000 1.457 354 I CB -0.868 37.153 38.000 0.033 0.000 1.092 354 I HN 0.358 nan 8.210 nan 0.000 0.434 355 K N 1.930 122.403 120.400 0.123 0.000 2.404 355 K HA 0.074 4.391 4.320 -0.005 0.000 0.194 355 K C 0.326 177.029 176.600 0.170 0.000 1.023 355 K CA -0.016 56.355 56.287 0.141 0.000 1.094 355 K CB 0.301 32.890 32.500 0.149 0.000 0.841 355 K HN 0.365 nan 8.250 nan 0.000 0.523 356 Q N 1.628 121.541 119.800 0.189 0.000 2.222 356 Q HA 0.190 4.528 4.340 -0.005 0.000 0.252 356 Q C -1.023 175.073 176.000 0.159 0.000 0.926 356 Q CA -1.027 54.899 55.803 0.204 0.000 0.899 356 Q CB 1.467 30.358 28.738 0.254 0.000 1.250 356 Q HN 0.301 nan 8.270 nan 0.000 0.441 357 N N -0.083 118.711 118.700 0.157 0.000 2.362 357 N HA 0.788 5.525 4.740 -0.005 0.000 0.299 357 N C -0.012 175.544 175.510 0.076 0.000 1.170 357 N CA -0.054 53.073 53.050 0.129 0.000 0.825 357 N CB 1.741 40.317 38.487 0.149 0.000 1.299 357 N HN 0.782 nan 8.380 nan 0.000 0.502 358 G N -0.445 108.381 108.800 0.043 0.000 2.472 358 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.205 358 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.205 358 G C 0.269 175.020 174.900 -0.249 0.000 1.270 358 G CA -0.073 44.952 45.100 -0.125 0.000 0.974 358 G HN 0.560 nan 8.290 nan 0.000 0.542 359 M N -0.210 119.005 119.600 -0.642 0.000 2.319 359 M HA 0.229 4.706 4.480 -0.005 0.000 0.265 359 M C 0.693 176.583 176.300 -0.683 0.000 1.068 359 M CA 1.307 56.161 55.300 -0.744 0.000 1.118 359 M CB -0.140 31.817 32.600 -1.072 0.000 1.395 359 M HN 0.297 nan 8.290 nan 0.000 0.435 360 F N -0.519 119.375 119.950 -0.093 0.000 2.585 360 F HA 0.506 5.031 4.527 -0.003 0.000 0.350 360 F C 0.517 176.339 175.800 0.036 0.000 1.074 360 F CA -1.320 56.665 58.000 -0.026 0.000 1.032 360 F CB 0.877 39.871 39.000 -0.010 0.000 1.330 360 F HN -0.179 nan 8.300 nan 0.000 0.495 361 S N -0.041 115.866 115.700 0.345 0.000 2.548 361 S HA 0.580 5.047 4.470 -0.005 0.000 0.276 361 S C -1.570 173.297 174.600 0.444 0.000 1.129 361 S CA -0.595 57.804 58.200 0.331 0.000 0.931 361 S CB 1.294 64.635 63.200 0.235 0.000 1.068 361 S HN 0.429 nan 8.310 nan 0.000 0.480 362 F N 4.139 124.239 119.950 0.249 0.000 2.351 362 F HA 0.388 4.912 4.527 -0.005 0.000 0.362 362 F C 1.680 177.714 175.800 0.389 0.000 1.131 362 F CA -1.315 56.804 58.000 0.199 0.000 1.187 362 F CB 0.748 39.770 39.000 0.038 0.000 1.434 362 F HN 0.873 nan 8.300 nan 0.000 0.553 363 S N 2.400 118.314 115.700 0.355 0.000 2.447 363 S HA 0.045 4.512 4.470 -0.005 0.000 0.233 363 S C 1.793 176.654 174.600 0.434 0.000 1.006 363 S CA 0.746 59.230 58.200 0.474 0.000 0.957 363 S CB -0.603 62.827 63.200 0.383 0.000 0.773 363 S HN 1.350 nan 8.310 nan 0.000 0.507 364 G N 0.562 109.424 108.800 0.103 0.000 2.143 364 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.249 364 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.249 364 G C -0.072 174.858 174.900 0.050 0.000 0.981 364 G CA 0.273 45.397 45.100 0.040 0.000 0.665 364 G HN 0.567 nan 8.290 nan 0.000 0.528 365 L N 1.384 122.649 121.223 0.070 0.000 2.436 365 L HA 0.569 4.907 4.340 -0.005 0.000 0.265 365 L C 1.620 178.493 176.870 0.005 0.000 1.168 365 L CA -0.065 54.819 54.840 0.073 0.000 0.815 365 L CB 0.741 42.857 42.059 0.096 0.000 1.109 365 L HN 0.389 nan 8.230 nan 0.000 0.462 366 T N -1.780 112.784 114.554 0.017 0.000 2.824 366 T HA 0.212 4.560 4.350 -0.005 0.000 0.277 366 T C 0.999 175.701 174.700 0.004 0.000 0.975 366 T CA -0.684 61.416 62.100 -0.000 0.000 0.966 366 T CB 1.104 69.978 68.868 0.009 0.000 1.054 366 T HN 0.445 nan 8.240 nan 0.000 0.533 367 K N 0.436 120.837 120.400 0.002 0.000 2.044 367 K HA -0.115 4.202 4.320 -0.005 0.000 0.210 367 K C 2.298 178.905 176.600 0.011 0.000 1.049 367 K CA 1.919 58.209 56.287 0.006 0.000 0.927 367 K CB -0.433 32.070 32.500 0.006 0.000 0.713 367 K HN 0.715 nan 8.250 nan 0.000 0.443 368 E N 0.095 120.303 120.200 0.014 0.000 2.150 368 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 368 E C 1.972 178.590 176.600 0.030 0.000 0.985 368 E CA 1.033 57.444 56.400 0.019 0.000 0.814 368 E CB 0.032 29.743 29.700 0.019 0.000 0.752 368 E HN 0.340 nan 8.360 nan 0.000 0.466 369 Q N -0.047 119.775 119.800 0.036 0.000 2.083 369 Q HA -0.076 4.261 4.340 -0.005 0.000 0.198 369 Q C 2.465 178.495 176.000 0.050 0.000 0.969 369 Q CA 1.492 57.327 55.803 0.053 0.000 0.838 369 Q CB -0.111 28.662 28.738 0.058 0.000 0.900 369 Q HN 0.377 nan 8.270 nan 0.000 0.436 370 V N -0.610 119.324 119.914 0.033 0.000 2.515 370 V HA -0.178 3.940 4.120 -0.005 0.000 0.250 370 V C 1.944 178.038 176.094 0.001 0.000 1.058 370 V CA 1.197 63.510 62.300 0.021 0.000 1.064 370 V CB -0.475 31.359 31.823 0.018 0.000 0.675 370 V HN 0.341 nan 8.190 nan 0.000 0.461 371 L N 0.151 121.376 121.223 0.003 0.000 1.994 371 L HA -0.170 4.168 4.340 -0.005 0.000 0.208 371 L C 2.961 179.825 176.870 -0.010 0.000 1.071 371 L CA 2.434 57.267 54.840 -0.013 0.000 0.745 371 L CB -0.358 41.699 42.059 -0.003 0.000 0.892 371 L HN 0.400 nan 8.230 nan 0.000 0.431 372 R N -0.400 120.116 120.500 0.027 0.000 2.105 372 R HA -0.222 4.115 4.340 -0.005 0.000 0.239 372 R C 2.125 178.507 176.300 0.136 0.000 1.135 372 R CA 1.451 57.587 56.100 0.060 0.000 0.967 372 R CB -0.463 29.899 30.300 0.103 0.000 0.861 372 R HN 0.218 nan 8.270 nan 0.000 0.442 373 L N 0.995 122.312 121.223 0.156 0.000 2.079 373 L HA -0.137 4.200 4.340 -0.005 0.000 0.210 373 L C 2.452 179.402 176.870 0.132 0.000 1.081 373 L CA 2.096 57.074 54.840 0.231 0.000 0.752 373 L CB -0.743 41.365 42.059 0.082 0.000 0.896 373 L HN 0.324 nan 8.230 nan 0.000 0.433 374 R N -1.078 119.388 120.500 -0.057 0.000 2.052 374 R HA -0.083 4.254 4.340 -0.005 0.000 0.224 374 R C 2.204 178.400 176.300 -0.172 0.000 1.149 374 R CA 0.944 56.889 56.100 -0.259 0.000 0.962 374 R CB -0.501 29.498 30.300 -0.501 0.000 0.856 374 R HN 0.240 nan 8.270 nan 0.000 0.433 375 E N 0.651 120.778 120.200 -0.120 0.000 2.070 375 E HA -0.277 4.070 4.350 -0.005 0.000 0.197 375 E C 1.719 178.239 176.600 -0.133 0.000 1.004 375 E CA 2.006 58.348 56.400 -0.097 0.000 0.805 375 E CB 0.053 29.707 29.700 -0.077 0.000 0.744 375 E HN 0.517 nan 8.360 nan 0.000 0.451 376 E N -1.473 118.606 120.200 -0.201 0.000 2.086 376 E HA -0.080 4.268 4.350 -0.005 0.000 0.190 376 E C 1.438 177.663 176.600 -0.624 0.000 0.975 376 E CA 0.889 57.013 56.400 -0.460 0.000 0.813 376 E CB 0.027 29.354 29.700 -0.622 0.000 0.768 376 E HN 0.192 nan 8.360 nan 0.000 0.457 377 F N -1.393 118.545 119.950 -0.020 0.000 2.706 377 F HA 0.402 4.927 4.527 -0.004 0.000 0.308 377 F C 1.356 177.168 175.800 0.020 0.000 1.095 377 F CA 0.180 58.180 58.000 -0.000 0.000 1.244 377 F CB 1.247 40.248 39.000 0.002 0.000 1.063 377 F HN 0.139 nan 8.300 nan 0.000 0.582 378 G N 1.356 110.232 108.800 0.127 0.000 2.160 378 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.251 378 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.251 378 G C -0.111 174.945 174.900 0.261 0.000 1.008 378 G CA 0.160 45.364 45.100 0.173 0.000 0.724 378 G HN 0.174 nan 8.290 nan 0.000 0.514 379 V N 0.716 120.717 119.914 0.145 0.000 2.432 379 V HA 0.501 4.618 4.120 -0.005 0.000 0.275 379 V C -0.050 176.071 176.094 0.047 0.000 1.043 379 V CA -0.682 61.714 62.300 0.160 0.000 0.925 379 V CB 0.886 32.766 31.823 0.095 0.000 0.985 379 V HN 0.232 nan 8.190 nan 0.000 0.466 380 Y N 3.649 124.004 120.300 0.092 0.000 2.353 380 Y HA 0.704 5.251 4.550 -0.005 0.000 0.340 380 Y C 0.454 176.359 175.900 0.008 0.000 0.972 380 Y CA -0.286 57.852 58.100 0.064 0.000 1.157 380 Y CB 1.522 40.021 38.460 0.065 0.000 1.157 380 Y HN 0.733 nan 8.280 nan 0.000 0.495 381 A N 2.331 125.210 122.820 0.098 0.000 2.479 381 A HA 0.833 5.150 4.320 -0.005 0.000 0.296 381 A C -1.116 176.512 177.584 0.073 0.000 1.121 381 A CA -0.816 51.266 52.037 0.076 0.000 0.743 381 A CB 0.875 19.907 19.000 0.053 0.000 1.323 381 A HN 0.410 nan 8.150 nan 0.000 0.415 382 V N 1.089 121.043 119.914 0.067 0.000 2.881 382 V HA 0.351 4.468 4.120 -0.005 0.000 0.303 382 V C 1.821 177.943 176.094 0.046 0.000 1.070 382 V CA 0.574 62.906 62.300 0.054 0.000 1.074 382 V CB 1.111 32.956 31.823 0.036 0.000 1.012 382 V HN 1.277 nan 8.190 nan 0.000 0.482 383 A N 2.893 125.735 122.820 0.036 0.000 2.032 383 A HA -0.151 4.166 4.320 -0.005 0.000 0.221 383 A C 2.252 179.852 177.584 0.027 0.000 1.165 383 A CA 2.040 54.093 52.037 0.026 0.000 0.645 383 A CB -0.659 18.352 19.000 0.020 0.000 0.807 383 A HN 1.116 nan 8.150 nan 0.000 0.453 384 S N -2.041 113.693 115.700 0.056 0.000 2.507 384 S HA 0.302 4.769 4.470 -0.005 0.000 0.235 384 S C 1.493 176.059 174.600 -0.056 0.000 0.988 384 S CA 1.206 59.455 58.200 0.083 0.000 0.944 384 S CB -0.376 62.978 63.200 0.258 0.000 0.762 384 S HN 1.934 nan 8.310 nan 0.000 0.526 385 G N 0.934 109.722 108.800 -0.020 0.000 2.179 385 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.220 385 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.220 385 G C 0.074 174.997 174.900 0.037 0.000 0.990 385 G CA -0.112 44.945 45.100 -0.072 0.000 0.646 385 G HN 0.644 nan 8.290 nan 0.000 0.517 386 R N 0.604 121.199 120.500 0.157 0.000 2.316 386 R HA 0.502 4.839 4.340 -0.005 0.000 0.314 386 R C -0.361 176.025 176.300 0.144 0.000 1.069 386 R CA -0.055 56.180 56.100 0.225 0.000 0.959 386 R CB 0.626 30.997 30.300 0.118 0.000 0.987 386 R HN 0.063 nan 8.270 nan 0.000 0.446 387 V N 4.326 124.346 119.914 0.177 0.000 2.581 387 V HA 0.150 4.267 4.120 -0.005 0.000 0.303 387 V C -0.276 175.937 176.094 0.200 0.000 1.041 387 V CA -0.901 61.465 62.300 0.110 0.000 0.907 387 V CB 1.894 33.711 31.823 -0.009 0.000 0.994 387 V HN 0.715 nan 8.190 nan 0.000 0.442 388 N N 3.624 122.413 118.700 0.150 0.000 2.558 388 N HA 0.191 4.929 4.740 -0.005 0.000 0.233 388 N C 0.673 176.140 175.510 -0.072 0.000 1.038 388 N CA -0.089 53.044 53.050 0.138 0.000 0.934 388 N CB 1.345 39.923 38.487 0.152 0.000 1.175 388 N HN 0.352 nan 8.380 nan 0.000 0.512 389 V N 2.888 122.730 119.914 -0.120 0.000 2.392 389 V HA -0.253 3.864 4.120 -0.005 0.000 0.249 389 V C 2.152 178.166 176.094 -0.133 0.000 1.059 389 V CA 2.211 64.402 62.300 -0.181 0.000 1.051 389 V CB -0.950 30.793 31.823 -0.133 0.000 0.658 389 V HN 0.762 nan 8.190 nan 0.000 0.455 390 A N 0.163 122.926 122.820 -0.094 0.000 2.259 390 A HA 0.052 4.369 4.320 -0.005 0.000 0.212 390 A C 2.097 179.637 177.584 -0.072 0.000 1.178 390 A CA 1.360 53.375 52.037 -0.036 0.000 0.734 390 A CB -0.640 18.403 19.000 0.071 0.000 0.774 390 A HN 0.574 nan 8.150 nan 0.000 0.481 391 G N -1.409 107.311 108.800 -0.134 0.000 3.126 391 G HA2 0.364 4.322 3.960 -0.005 0.000 0.224 391 G HA3 0.364 4.322 3.960 -0.005 0.000 0.224 391 G C 0.503 175.186 174.900 -0.360 0.000 1.142 391 G CA -0.349 44.539 45.100 -0.352 0.000 0.759 391 G HN 0.444 nan 8.290 nan 0.000 0.550 392 M N 1.724 121.184 119.600 -0.234 0.000 2.274 392 M HA 0.457 4.934 4.480 -0.005 0.000 0.344 392 M C 0.249 176.468 176.300 -0.136 0.000 1.161 392 M CA -0.121 55.067 55.300 -0.187 0.000 1.126 392 M CB 1.733 34.229 32.600 -0.173 0.000 1.522 392 M HN 0.098 nan 8.290 nan 0.000 0.461 393 T N -1.478 113.015 114.554 -0.103 0.000 2.883 393 T HA 0.489 4.836 4.350 -0.005 0.000 0.296 393 T C -2.561 172.118 174.700 -0.035 0.000 1.117 393 T CA -1.757 60.304 62.100 -0.065 0.000 1.006 393 T CB 1.740 70.567 68.868 -0.068 0.000 1.191 393 T HN 0.277 nan 8.240 nan 0.000 0.508 394 P HA -0.042 nan 4.420 nan 0.000 0.218 394 P C 0.882 178.178 177.300 -0.007 0.000 1.148 394 P CA 1.042 64.139 63.100 -0.006 0.000 0.822 394 P CB 0.037 31.737 31.700 -0.000 0.000 0.784 395 D N -0.974 119.419 120.400 -0.011 0.000 2.234 395 D HA -0.079 4.559 4.640 -0.005 0.000 0.205 395 D C 1.295 177.589 176.300 -0.010 0.000 0.962 395 D CA 1.025 55.020 54.000 -0.008 0.000 0.855 395 D CB -0.363 40.434 40.800 -0.005 0.000 0.951 395 D HN 0.359 nan 8.370 nan 0.000 0.500 396 N N -0.179 118.508 118.700 -0.022 0.000 2.220 396 N HA -0.010 4.727 4.740 -0.005 0.000 0.195 396 N C 1.501 177.002 175.510 -0.015 0.000 1.123 396 N CA 0.020 53.058 53.050 -0.021 0.000 0.874 396 N CB -0.294 38.170 38.487 -0.039 0.000 0.995 396 N HN -0.064 nan 8.380 nan 0.000 0.498 397 M N 1.133 120.727 119.600 -0.010 0.000 2.082 397 M HA -0.009 4.468 4.480 -0.005 0.000 0.258 397 M C 1.905 178.209 176.300 0.008 0.000 1.069 397 M CA 1.677 56.984 55.300 0.011 0.000 1.102 397 M CB -0.515 32.096 32.600 0.019 0.000 1.336 397 M HN 0.307 nan 8.290 nan 0.000 0.404 398 A N 0.314 123.131 122.820 -0.005 0.000 1.835 398 A HA -0.095 4.223 4.320 -0.005 0.000 0.215 398 A C -0.233 177.338 177.584 -0.021 0.000 1.199 398 A CA 1.847 53.874 52.037 -0.015 0.000 0.615 398 A CB -2.384 16.610 19.000 -0.011 0.000 0.838 398 A HN 0.461 nan 8.150 nan 0.000 0.444 399 P HA -0.167 nan 4.420 nan 0.000 0.216 399 P C 1.786 179.070 177.300 -0.027 0.000 1.150 399 P CA 1.029 64.125 63.100 -0.006 0.000 0.843 399 P CB -0.189 31.522 31.700 0.019 0.000 0.787 400 L N -0.687 120.527 121.223 -0.016 0.000 1.994 400 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 400 L C 2.048 178.894 176.870 -0.040 0.000 1.071 400 L CA 1.897 56.727 54.840 -0.016 0.000 0.745 400 L CB -0.886 41.178 42.059 0.008 0.000 0.892 400 L HN -0.020 nan 8.230 nan 0.000 0.431 401 C N 0.316 119.600 119.300 -0.026 0.000 2.419 401 C HA -0.110 4.347 4.460 -0.005 0.000 0.283 401 C C 2.419 177.324 174.990 -0.142 0.000 1.373 401 C CA 0.767 59.735 59.018 -0.084 0.000 1.781 401 C CB -1.081 26.599 27.740 -0.100 0.000 1.886 401 C HN 0.573 nan 8.230 nan 0.000 0.520 402 E N 0.568 120.686 120.200 -0.137 0.000 2.250 402 E HA 0.013 4.360 4.350 -0.005 0.000 0.192 402 E C 2.298 178.708 176.600 -0.317 0.000 0.986 402 E CA 0.833 57.133 56.400 -0.168 0.000 0.849 402 E CB -0.104 29.534 29.700 -0.103 0.000 0.797 402 E HN 0.654 nan 8.360 nan 0.000 0.482 403 A N 1.092 123.660 122.820 -0.420 0.000 1.929 403 A HA -0.096 4.221 4.320 -0.005 0.000 0.216 403 A C 2.103 179.313 177.584 -0.623 0.000 1.176 403 A CA 0.748 52.249 52.037 -0.893 0.000 0.628 403 A CB -0.363 18.227 19.000 -0.683 0.000 0.816 403 A HN 0.095 nan 8.150 nan 0.000 0.444 404 I N -0.423 119.962 120.570 -0.309 0.000 2.202 404 I HA -0.142 4.025 4.170 -0.005 0.000 0.242 404 I C 1.319 177.347 176.117 -0.148 0.000 1.091 404 I CA 0.367 61.560 61.300 -0.178 0.000 1.368 404 I CB -0.378 37.545 38.000 -0.129 0.000 1.058 404 I HN 0.069 nan 8.210 nan 0.000 0.410 408 V N -0.714 119.183 119.914 -0.029 0.000 3.643 408 V HA 0.510 4.628 4.120 -0.005 0.000 0.280 408 V C 0.683 176.810 176.094 0.055 0.000 1.351 408 V CA 0.540 62.872 62.300 0.053 0.000 1.073 408 V CB -0.735 31.132 31.823 0.073 0.000 0.863 408 V HN 0.747 nan 8.190 nan 0.000 0.436 409 L N 0.000 121.251 121.223 0.046 0.000 2.949 409 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 409 L CA 0.000 54.882 54.840 0.070 0.000 0.813 409 L CB 0.000 42.133 42.059 0.123 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502