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 1get_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHYDYIAIGG GSGGIASINR AAMYGQKCAL IEAKELGGTC VNVGCVPKKV DATA SEQUENCE MWHAAQIREA IHMYGPDYGF DTTINKFNWE TLIASRTAYI DRIHTSYENV DATA SEQUENCE LGKNNVDVIK GFARFVDAKT LEVNGETITA DHILIATGGR PSHPDIPGVE DATA SEQUENCE YGIDSDGFFA LPALPERVAV VGAGYIAVEL AGVINGLGAK THLFVRKHAP DATA SEQUENCE LRSFDPMISE TLVEVMNAEG PQLHTNAIPK AVVKNTDGSL TLELEDGRSE DATA SEQUENCE TVDCLIWAIG REPANDNINL EAAGVKTNEK GYIVVDKYQN TNIEGIYAVG DATA SEQUENCE DNTGAVELTP VAVAAGRRLS ERLFNNKPDE HLDYSNIPTV VFSHPPIGTV DATA SEQUENCE GLTEPQAREQ YGDDQVKVYK SSFTAMYTAV TTHRQPCRMK LVCVGSEEKI DATA SEQUENCE VGIHGIGFGM DEMLQGFAVA LKMGATKKDF DNTVAIHPTA AEEFVTMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.540 176.600 -0.101 0.000 0.988 3 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 3 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 4 H N 1.513 120.397 119.070 -0.310 0.000 2.529 4 H HA 0.423 5.012 4.556 0.055 0.000 0.348 4 H C -1.468 173.643 175.328 -0.362 0.000 1.079 4 H CA -0.367 55.556 56.048 -0.208 0.000 1.198 4 H CB 0.923 30.629 29.762 -0.094 0.000 1.521 4 H HN 0.494 nan 8.280 nan 0.000 0.514 5 Y N 2.284 122.259 120.300 -0.542 0.000 2.562 5 Y HA 0.114 4.698 4.550 0.057 0.000 0.343 5 Y C 1.191 176.885 175.900 -0.342 0.000 1.025 5 Y CA -0.820 57.102 58.100 -0.296 0.000 1.082 5 Y CB 1.500 39.864 38.460 -0.159 0.000 1.264 5 Y HN 0.610 nan 8.280 nan 0.000 0.478 6 D N 0.243 120.686 120.400 0.072 0.000 2.149 6 D HA -0.129 4.542 4.640 0.052 0.000 0.201 6 D C -0.606 175.875 176.300 0.302 0.000 0.972 6 D CA 1.817 55.900 54.000 0.138 0.000 0.835 6 D CB 0.340 41.170 40.800 0.050 0.000 0.966 6 D HN 0.342 nan 8.370 nan 0.000 0.476 7 Y N 0.047 120.375 120.300 0.047 0.000 2.441 7 Y HA 0.411 4.989 4.550 0.047 0.000 0.334 7 Y C -1.579 174.324 175.900 0.004 0.000 1.061 7 Y CA -1.081 57.074 58.100 0.091 0.000 1.032 7 Y CB 1.073 39.516 38.460 -0.028 0.000 1.266 7 Y HN -0.294 nan 8.280 nan 0.000 0.441 8 I N 5.025 125.455 120.570 -0.233 0.000 2.498 8 I HA 0.749 4.950 4.170 0.052 0.000 0.290 8 I C -0.696 175.117 176.117 -0.507 0.000 1.032 8 I CA -1.077 60.008 61.300 -0.358 0.000 1.073 8 I CB 1.947 39.822 38.000 -0.209 0.000 1.251 8 I HN 0.775 nan 8.210 nan 0.000 0.426 9 A N 7.386 129.933 122.820 -0.455 0.000 2.318 9 A HA 0.761 5.112 4.320 0.052 0.000 0.324 9 A C -0.613 176.820 177.584 -0.252 0.000 1.170 9 A CA -0.490 51.339 52.037 -0.347 0.000 0.810 9 A CB 0.673 19.499 19.000 -0.290 0.000 1.198 9 A HN 0.676 nan 8.150 nan 0.000 0.484 10 I N 2.472 122.917 120.570 -0.208 0.000 2.291 10 I HA 0.536 4.737 4.170 0.052 0.000 0.290 10 I C 0.763 176.773 176.117 -0.178 0.000 1.050 10 I CA 0.376 61.542 61.300 -0.223 0.000 1.245 10 I CB 0.891 38.738 38.000 -0.255 0.000 1.405 10 I HN 0.966 nan 8.210 nan 0.000 0.478 11 G N 3.654 112.348 108.800 -0.178 0.000 3.363 11 G HA2 0.053 4.044 3.960 0.052 0.000 0.685 11 G HA3 0.053 4.044 3.960 0.052 0.000 0.685 11 G C -0.118 174.702 174.900 -0.133 0.000 1.199 11 G CA -0.569 44.447 45.100 -0.141 0.000 0.946 11 G HN 0.925 nan 8.290 nan 0.000 0.558 12 G N 0.724 109.442 108.800 -0.137 0.000 4.294 12 G HA2 0.683 4.674 3.960 0.052 0.000 0.301 12 G HA3 0.683 4.674 3.960 0.052 0.000 0.301 12 G C 0.795 175.592 174.900 -0.172 0.000 1.321 12 G CA 0.871 45.876 45.100 -0.159 0.000 1.190 12 G HN 1.232 nan 8.290 nan 0.000 0.600 13 G N 0.076 108.797 108.800 -0.133 0.000 2.736 13 G HA2 0.407 4.398 3.960 0.052 0.000 0.229 13 G HA3 0.407 4.398 3.960 0.052 0.000 0.229 13 G C 1.176 176.005 174.900 -0.119 0.000 1.380 13 G CA 0.340 45.372 45.100 -0.113 0.000 1.040 13 G HN 0.185 nan 8.290 nan 0.000 0.568 14 S N -0.191 115.466 115.700 -0.072 0.000 2.348 14 S HA -0.091 4.410 4.470 0.052 0.000 0.221 14 S C 2.490 177.072 174.600 -0.029 0.000 1.033 14 S CA 1.540 59.711 58.200 -0.049 0.000 1.010 14 S CB -0.775 62.418 63.200 -0.012 0.000 0.891 14 S HN 0.775 nan 8.310 nan 0.000 0.442 15 G N 1.282 110.078 108.800 -0.008 0.000 2.418 15 G HA2 -0.023 3.968 3.960 0.052 0.000 0.217 15 G HA3 -0.023 3.968 3.960 0.052 0.000 0.217 15 G C 1.448 176.352 174.900 0.006 0.000 1.158 15 G CA 0.922 46.032 45.100 0.017 0.000 0.771 15 G HN 0.565 nan 8.290 nan 0.000 0.545 16 G N 0.888 109.671 108.800 -0.029 0.000 2.418 16 G HA2 -0.138 3.853 3.960 0.052 0.000 0.217 16 G HA3 -0.138 3.853 3.960 0.052 0.000 0.217 16 G C 1.772 176.639 174.900 -0.056 0.000 1.158 16 G CA 0.734 45.803 45.100 -0.052 0.000 0.771 16 G HN 0.430 nan 8.290 nan 0.000 0.545 17 I N 1.190 121.708 120.570 -0.086 0.000 2.315 17 I HA -0.120 4.081 4.170 0.052 0.000 0.248 17 I C 3.259 179.361 176.117 -0.026 0.000 1.117 17 I CA 0.826 62.070 61.300 -0.094 0.000 1.404 17 I CB -0.159 37.721 38.000 -0.201 0.000 1.071 17 I HN 0.255 nan 8.210 nan 0.000 0.419 18 A N -0.218 122.599 122.820 -0.005 0.000 1.873 18 A HA -0.228 4.123 4.320 0.052 0.000 0.215 18 A C 2.500 180.120 177.584 0.059 0.000 1.186 18 A CA 2.201 54.255 52.037 0.029 0.000 0.616 18 A CB -0.821 18.197 19.000 0.030 0.000 0.823 18 A HN 0.371 nan 8.150 nan 0.000 0.442 19 S N -0.881 114.871 115.700 0.086 0.000 2.368 19 S HA -0.121 4.380 4.470 0.052 0.000 0.224 19 S C 1.866 176.609 174.600 0.238 0.000 1.029 19 S CA 1.396 59.699 58.200 0.171 0.000 0.988 19 S CB -0.416 62.919 63.200 0.224 0.000 0.838 19 S HN 0.386 nan 8.310 nan 0.000 0.462 20 I N 2.455 123.122 120.570 0.162 0.000 2.394 20 I HA -0.077 4.124 4.170 0.052 0.000 0.251 20 I C 1.911 178.075 176.117 0.079 0.000 1.136 20 I CA 1.063 62.450 61.300 0.145 0.000 1.425 20 I CB -0.334 37.663 38.000 -0.006 0.000 1.079 20 I HN 0.278 nan 8.210 nan 0.000 0.425 21 N N 0.093 118.819 118.700 0.043 0.000 2.250 21 N HA -0.154 4.617 4.740 0.052 0.000 0.181 21 N C 2.002 177.504 175.510 -0.014 0.000 1.017 21 N CA 0.675 53.729 53.050 0.007 0.000 0.866 21 N CB -0.286 38.206 38.487 0.009 0.000 0.985 21 N HN 0.164 nan 8.380 nan 0.000 0.429 22 R N 1.574 122.085 120.500 0.019 0.000 2.081 22 R HA 0.074 4.445 4.340 0.052 0.000 0.235 22 R C 1.887 178.184 176.300 -0.004 0.000 1.131 22 R CA 1.536 57.632 56.100 -0.007 0.000 0.960 22 R CB -0.906 29.447 30.300 0.088 0.000 0.856 22 R HN 0.179 nan 8.270 nan 0.000 0.436 23 A N 0.131 123.014 122.820 0.106 0.000 1.898 23 A HA 0.002 4.353 4.320 0.052 0.000 0.216 23 A C 2.327 179.865 177.584 -0.076 0.000 1.181 23 A CA 1.684 53.765 52.037 0.073 0.000 0.620 23 A CB -1.013 17.963 19.000 -0.041 0.000 0.819 23 A HN 0.440 nan 8.150 nan 0.000 0.442 24 A N -0.791 121.989 122.820 -0.066 0.000 2.076 24 A HA -0.111 4.240 4.320 0.052 0.000 0.220 24 A C 2.169 179.682 177.584 -0.119 0.000 1.160 24 A CA 1.718 53.706 52.037 -0.080 0.000 0.653 24 A CB -0.550 18.419 19.000 -0.051 0.000 0.801 24 A HN 0.555 nan 8.150 nan 0.000 0.455 25 M N -2.033 117.440 119.600 -0.212 0.000 2.229 25 M HA -0.088 4.423 4.480 0.052 0.000 0.264 25 M C 0.646 176.718 176.300 -0.381 0.000 1.063 25 M CA 1.138 56.230 55.300 -0.347 0.000 1.114 25 M CB -0.119 32.137 32.600 -0.575 0.000 1.387 25 M HN 0.513 nan 8.290 nan 0.000 0.420 26 Y N -0.044 120.243 120.300 -0.022 0.000 2.596 26 Y HA 0.327 4.914 4.550 0.062 0.000 0.316 26 Y C 1.420 177.299 175.900 -0.036 0.000 1.156 26 Y CA 0.175 58.267 58.100 -0.013 0.000 1.300 26 Y CB -0.619 37.855 38.460 0.024 0.000 1.130 26 Y HN 0.422 nan 8.280 nan 0.000 0.518 27 G N -0.900 107.922 108.800 0.037 0.000 2.175 27 G HA2 -0.214 3.777 3.960 0.052 0.000 0.244 27 G HA3 -0.214 3.777 3.960 0.052 0.000 0.244 27 G C 0.119 175.000 174.900 -0.031 0.000 0.982 27 G CA -0.469 44.641 45.100 0.015 0.000 0.641 27 G HN 0.199 nan 8.290 nan 0.000 0.527 28 Q N -0.088 119.650 119.800 -0.103 0.000 2.259 28 Q HA 0.551 4.922 4.340 0.052 0.000 0.246 28 Q C 0.089 176.039 176.000 -0.084 0.000 0.920 28 Q CA -0.434 55.259 55.803 -0.182 0.000 0.895 28 Q CB 1.642 30.081 28.738 -0.498 0.000 1.220 28 Q HN 0.279 nan 8.270 nan 0.000 0.439 29 K N 1.504 121.891 120.400 -0.022 0.000 2.267 29 K HA 0.316 4.667 4.320 0.052 0.000 0.282 29 K C -1.335 175.339 176.600 0.124 0.000 1.078 29 K CA -0.093 56.238 56.287 0.073 0.000 0.903 29 K CB 0.080 32.641 32.500 0.101 0.000 1.111 29 K HN 0.620 nan 8.250 nan 0.000 0.475 30 C N 2.594 121.934 119.300 0.067 0.000 2.667 30 C HA 0.953 5.444 4.460 0.052 0.000 0.323 30 C C -0.547 174.265 174.990 -0.296 0.000 1.214 30 C CA -1.117 57.870 59.018 -0.053 0.000 1.721 30 C CB 1.185 28.910 27.740 -0.025 0.000 2.275 30 C HN 0.859 nan 8.230 nan 0.000 0.491 31 A N 1.098 123.603 122.820 -0.525 0.000 2.422 31 A HA 0.820 5.171 4.320 0.052 0.000 0.302 31 A C -1.505 175.835 177.584 -0.407 0.000 1.041 31 A CA -0.317 51.331 52.037 -0.648 0.000 0.708 31 A CB 1.135 19.397 19.000 -1.230 0.000 1.257 31 A HN 0.916 nan 8.150 nan 0.000 0.414 32 L N 2.305 123.354 121.223 -0.291 0.000 2.334 32 L HA 0.824 5.195 4.340 0.052 0.000 0.276 32 L C -1.107 175.633 176.870 -0.216 0.000 1.014 32 L CA -0.388 54.312 54.840 -0.234 0.000 0.815 32 L CB 1.357 43.311 42.059 -0.175 0.000 1.268 32 L HN 0.608 nan 8.230 nan 0.000 0.428 33 I N 3.495 123.939 120.570 -0.209 0.000 2.465 33 I HA 0.533 4.734 4.170 0.052 0.000 0.291 33 I C -1.003 175.011 176.117 -0.172 0.000 1.014 33 I CA -0.532 60.656 61.300 -0.187 0.000 1.093 33 I CB 1.985 39.859 38.000 -0.211 0.000 1.267 33 I HN 0.555 nan 8.210 nan 0.000 0.431 34 E N 4.391 124.508 120.200 -0.138 0.000 2.263 34 E HA 0.621 5.002 4.350 0.052 0.000 0.268 34 E C -0.320 176.230 176.600 -0.082 0.000 0.884 34 E CA -0.505 55.821 56.400 -0.123 0.000 0.766 34 E CB 2.007 31.634 29.700 -0.121 0.000 1.196 34 E HN 0.606 nan 8.360 nan 0.000 0.416 35 A N 4.642 127.430 122.820 -0.053 0.000 1.897 35 A HA 0.011 4.362 4.320 0.052 0.000 0.215 35 A C 1.089 178.685 177.584 0.019 0.000 1.181 35 A CA 1.412 53.468 52.037 0.032 0.000 0.620 35 A CB -0.059 19.039 19.000 0.164 0.000 0.821 35 A HN 0.579 nan 8.150 nan 0.000 0.443 36 K N -1.134 119.264 120.400 -0.003 0.000 3.956 36 K HA 0.320 4.671 4.320 0.052 0.000 0.194 36 K C -0.411 176.147 176.600 -0.070 0.000 1.153 36 K CA -0.219 56.059 56.287 -0.015 0.000 1.676 36 K CB 0.014 32.519 32.500 0.009 0.000 2.322 36 K HN 0.102 nan 8.250 nan 0.000 0.493 37 E N 1.304 121.445 120.200 -0.098 0.000 2.227 37 E HA 0.295 4.676 4.350 0.052 0.000 0.268 37 E C -0.527 175.951 176.600 -0.202 0.000 0.907 37 E CA -0.540 55.731 56.400 -0.215 0.000 0.786 37 E CB 1.497 31.033 29.700 -0.273 0.000 1.191 37 E HN 0.218 nan 8.360 nan 0.000 0.411 38 L N 0.966 122.028 121.223 -0.269 0.000 2.490 38 L HA 0.160 4.531 4.340 0.052 0.000 0.274 38 L C 1.433 178.231 176.870 -0.121 0.000 1.201 38 L CA 1.219 55.942 54.840 -0.195 0.000 0.869 38 L CB 0.017 41.989 42.059 -0.145 0.000 1.123 38 L HN 0.978 nan 8.230 nan 0.000 0.484 39 G N 1.357 110.012 108.800 -0.241 0.000 2.259 39 G HA2 -0.077 3.914 3.960 0.052 0.000 0.217 39 G HA3 -0.077 3.914 3.960 0.052 0.000 0.217 39 G C 0.649 175.484 174.900 -0.108 0.000 1.001 39 G CA -0.178 44.795 45.100 -0.212 0.000 0.627 39 G HN 1.438 nan 8.290 nan 0.000 0.501 40 G N -0.863 107.889 108.800 -0.079 0.000 2.601 40 G HA2 -0.060 3.931 3.960 0.052 0.000 0.252 40 G HA3 -0.060 3.931 3.960 0.052 0.000 0.252 40 G C 0.984 175.872 174.900 -0.021 0.000 1.294 40 G CA 1.207 46.277 45.100 -0.050 0.000 0.912 40 G HN 1.309 nan 8.290 nan 0.000 0.574 41 T N -0.369 114.180 114.554 -0.009 0.000 2.684 41 T HA -0.233 4.148 4.350 0.052 0.000 0.267 41 T C 2.509 177.196 174.700 -0.021 0.000 1.036 41 T CA 2.762 64.864 62.100 0.002 0.000 1.148 41 T CB -0.733 68.149 68.868 0.023 0.000 0.863 41 T HN 1.095 nan 8.240 nan 0.000 0.436 42 C N 1.170 120.459 119.300 -0.017 0.000 2.388 42 C HA -0.097 4.394 4.460 0.052 0.000 0.277 42 C C 2.733 177.701 174.990 -0.037 0.000 1.210 42 C CA 0.997 60.003 59.018 -0.019 0.000 1.743 42 C CB -1.206 26.534 27.740 -0.000 0.000 2.047 42 C HN 0.401 nan 8.230 nan 0.000 0.458 43 V N 1.591 121.497 119.914 -0.015 0.000 2.591 43 V HA -0.082 4.069 4.120 0.052 0.000 0.249 43 V C 2.213 178.265 176.094 -0.070 0.000 1.053 43 V CA 2.118 64.408 62.300 -0.017 0.000 1.068 43 V CB -0.657 31.222 31.823 0.093 0.000 0.689 43 V HN 0.598 nan 8.190 nan 0.000 0.462 44 N N 0.319 118.987 118.700 -0.053 0.000 2.499 44 N HA 0.025 4.796 4.740 0.052 0.000 0.182 44 N C 1.163 176.557 175.510 -0.194 0.000 1.034 44 N CA 1.589 54.601 53.050 -0.063 0.000 0.882 44 N CB 0.982 39.486 38.487 0.028 0.000 1.125 44 N HN 0.514 nan 8.380 nan 0.000 0.436 45 V N -2.665 117.128 119.914 -0.202 0.000 3.017 45 V HA 0.683 4.834 4.120 0.052 0.000 0.354 45 V C 0.506 176.416 176.094 -0.306 0.000 1.389 45 V CA -0.265 61.834 62.300 -0.336 0.000 1.163 45 V CB 0.523 32.394 31.823 0.081 0.000 1.178 45 V HN 0.152 nan 8.190 nan 0.000 0.547 46 G N -0.456 108.171 108.800 -0.288 0.000 3.382 46 G HA2 0.202 4.193 3.960 0.052 0.000 0.183 46 G HA3 0.202 4.193 3.960 0.052 0.000 0.183 46 G C 0.892 175.747 174.900 -0.075 0.000 1.246 46 G CA 0.667 45.721 45.100 -0.077 0.000 0.828 46 G HN 0.211 nan 8.290 nan 0.000 0.728 47 C N 0.068 119.351 119.300 -0.030 0.000 2.336 47 C HA -0.095 4.396 4.460 0.052 0.000 0.275 47 C C 2.936 177.885 174.990 -0.068 0.000 1.175 47 C CA 1.197 60.197 59.018 -0.030 0.000 1.771 47 C CB -1.384 26.351 27.740 -0.009 0.000 2.030 47 C HN 0.276 nan 8.230 nan 0.000 0.442 48 V N 2.857 122.729 119.914 -0.069 0.000 2.237 48 V HA -0.150 4.001 4.120 0.052 0.000 0.245 48 V C 0.298 176.382 176.094 -0.017 0.000 1.046 48 V CA 2.768 65.047 62.300 -0.035 0.000 1.007 48 V CB -1.980 29.804 31.823 -0.065 0.000 0.638 48 V HN 0.461 nan 8.190 nan 0.000 0.445 49 P HA -0.219 nan 4.420 nan 0.000 0.218 49 P C 1.614 179.023 177.300 0.182 0.000 1.148 49 P CA 1.549 64.618 63.100 -0.051 0.000 0.822 49 P CB -0.100 31.363 31.700 -0.395 0.000 0.784 50 K N 1.105 121.621 120.400 0.193 0.000 2.032 50 K HA -0.189 4.162 4.320 0.052 0.000 0.209 50 K C 2.161 178.856 176.600 0.157 0.000 1.048 50 K CA 1.823 58.324 56.287 0.356 0.000 0.927 50 K CB -0.507 32.149 32.500 0.260 0.000 0.712 50 K HN -0.104 nan 8.250 nan 0.000 0.441 51 K N 0.793 121.159 120.400 -0.058 0.000 2.057 51 K HA -0.039 4.312 4.320 0.052 0.000 0.206 51 K C 2.033 178.607 176.600 -0.045 0.000 1.050 51 K CA 1.205 57.344 56.287 -0.247 0.000 0.935 51 K CB -0.426 31.822 32.500 -0.421 0.000 0.715 51 K HN 0.006 nan 8.250 nan 0.000 0.439 52 V N 0.871 120.842 119.914 0.095 0.000 2.332 52 V HA -0.277 3.874 4.120 0.052 0.000 0.248 52 V C 2.260 178.476 176.094 0.204 0.000 1.055 52 V CA 1.797 64.203 62.300 0.178 0.000 1.038 52 V CB -0.480 31.436 31.823 0.155 0.000 0.651 52 V HN 0.357 nan 8.190 nan 0.000 0.450 53 M N -1.973 117.773 119.600 0.242 0.000 2.394 53 M HA -0.090 4.421 4.480 0.052 0.000 0.264 53 M C 1.868 178.355 176.300 0.311 0.000 1.073 53 M CA 1.000 56.466 55.300 0.277 0.000 1.111 53 M CB -1.238 31.600 32.600 0.397 0.000 1.401 53 M HN 0.632 nan 8.290 nan 0.000 0.448 54 W N 1.007 122.355 121.300 0.081 0.000 2.409 54 W HA -0.133 4.558 4.660 0.052 0.000 0.299 54 W C 2.262 178.840 176.519 0.098 0.000 1.203 54 W CA 1.746 59.137 57.345 0.077 0.000 1.298 54 W CB -0.611 28.807 29.460 -0.070 0.000 1.127 54 W HN 0.366 nan 8.180 nan 0.000 0.528 55 H N -0.836 118.334 119.070 0.166 0.000 2.353 55 H HA -0.120 4.466 4.556 0.050 0.000 0.300 55 H C 2.329 177.614 175.328 -0.072 0.000 1.090 55 H CA 1.355 57.389 56.048 -0.023 0.000 1.327 55 H CB -0.306 29.495 29.762 0.066 0.000 1.383 55 H HN 0.198 nan 8.280 nan 0.000 0.508 56 A N 1.033 123.924 122.820 0.118 0.000 1.933 56 A HA -0.170 4.181 4.320 0.052 0.000 0.218 56 A C 2.521 180.082 177.584 -0.038 0.000 1.175 56 A CA 1.467 53.523 52.037 0.031 0.000 0.628 56 A CB -0.883 18.162 19.000 0.076 0.000 0.814 56 A HN 0.488 nan 8.150 nan 0.000 0.444 57 A N -1.230 121.588 122.820 -0.004 0.000 1.898 57 A HA -0.150 4.201 4.320 0.052 0.000 0.216 57 A C 2.122 179.684 177.584 -0.038 0.000 1.181 57 A CA 1.613 53.644 52.037 -0.009 0.000 0.620 57 A CB -0.445 18.613 19.000 0.096 0.000 0.819 57 A HN 0.472 nan 8.150 nan 0.000 0.442 58 Q N -0.057 119.654 119.800 -0.148 0.000 2.050 58 Q HA -0.129 4.242 4.340 0.052 0.000 0.202 58 Q C 2.147 178.123 176.000 -0.042 0.000 0.980 58 Q CA 1.467 57.182 55.803 -0.147 0.000 0.840 58 Q CB -0.568 27.979 28.738 -0.318 0.000 0.898 58 Q HN 0.770 nan 8.270 nan 0.000 0.424 59 I N 0.374 120.902 120.570 -0.069 0.000 2.127 59 I HA -0.298 3.903 4.170 0.052 0.000 0.241 59 I C 2.713 178.788 176.117 -0.070 0.000 1.075 59 I CA 1.206 62.464 61.300 -0.071 0.000 1.334 59 I CB -0.322 37.624 38.000 -0.091 0.000 1.040 59 I HN 0.187 nan 8.210 nan 0.000 0.405 60 R N 0.889 121.323 120.500 -0.110 0.000 2.127 60 R HA -0.201 4.170 4.340 0.052 0.000 0.238 60 R C 2.038 178.310 176.300 -0.045 0.000 1.134 60 R CA 1.631 57.655 56.100 -0.127 0.000 0.975 60 R CB -0.090 30.080 30.300 -0.217 0.000 0.865 60 R HN 0.475 nan 8.270 nan 0.000 0.447 61 E N -0.518 119.676 120.200 -0.010 0.000 2.152 61 E HA -0.109 4.272 4.350 0.052 0.000 0.192 61 E C 1.894 178.517 176.600 0.038 0.000 0.983 61 E CA 0.928 57.325 56.400 -0.005 0.000 0.818 61 E CB -0.014 29.735 29.700 0.081 0.000 0.758 61 E HN 0.374 nan 8.360 nan 0.000 0.467 62 A N 1.255 124.163 122.820 0.147 0.000 1.877 62 A HA -0.171 4.180 4.320 0.052 0.000 0.216 62 A C 2.178 179.786 177.584 0.040 0.000 1.186 62 A CA 1.099 53.243 52.037 0.178 0.000 0.620 62 A CB -0.585 18.461 19.000 0.077 0.000 0.822 62 A HN 0.129 nan 8.150 nan 0.000 0.443 63 I N -1.608 118.958 120.570 -0.007 0.000 2.179 63 I HA -0.237 3.964 4.170 0.052 0.000 0.242 63 I C 2.559 178.696 176.117 0.034 0.000 1.088 63 I CA 1.798 63.091 61.300 -0.010 0.000 1.357 63 I CB -0.389 37.601 38.000 -0.017 0.000 1.051 63 I HN 0.551 nan 8.210 nan 0.000 0.409 64 H N -0.314 118.706 119.070 -0.084 0.000 2.639 64 H HA 0.142 4.729 4.556 0.052 0.000 0.267 64 H C 1.882 177.124 175.328 -0.143 0.000 0.958 64 H CA 0.485 56.476 56.048 -0.094 0.000 1.221 64 H CB 0.780 30.477 29.762 -0.108 0.000 1.446 64 H HN 0.275 nan 8.280 nan 0.000 0.512 65 M N -0.867 118.570 119.600 -0.271 0.000 2.858 65 M HA 0.005 4.516 4.480 0.052 0.000 0.255 65 M C 0.959 177.069 176.300 -0.316 0.000 1.336 65 M CA 0.545 55.545 55.300 -0.500 0.000 1.220 65 M CB 0.332 32.461 32.600 -0.785 0.000 1.252 65 M HN 0.033 nan 8.290 nan 0.000 0.538 66 Y N -0.313 119.988 120.300 0.002 0.000 2.301 66 Y HA 0.319 4.900 4.550 0.051 0.000 0.295 66 Y C 2.415 178.408 175.900 0.155 0.000 1.126 66 Y CA 0.942 59.065 58.100 0.039 0.000 1.154 66 Y CB -1.358 37.013 38.460 -0.149 0.000 1.075 66 Y HN 0.272 nan 8.280 nan 0.000 0.534 67 G N 1.391 110.333 108.800 0.237 0.000 2.574 67 G HA2 -0.283 3.708 3.960 0.052 0.000 0.220 67 G HA3 -0.283 3.708 3.960 0.052 0.000 0.220 67 G C -0.546 174.569 174.900 0.359 0.000 1.173 67 G CA 1.287 46.547 45.100 0.267 0.000 0.772 67 G HN 0.273 nan 8.290 nan 0.000 0.585 68 P HA -0.102 nan 4.420 nan 0.000 0.218 68 P C 1.194 178.572 177.300 0.129 0.000 1.154 68 P CA 1.628 64.811 63.100 0.139 0.000 0.872 68 P CB -0.009 31.724 31.700 0.056 0.000 0.790 69 D N -3.209 117.285 120.400 0.156 0.000 2.355 69 D HA -0.024 4.647 4.640 0.052 0.000 0.218 69 D C 0.988 177.272 176.300 -0.027 0.000 1.004 69 D CA 0.680 54.709 54.000 0.048 0.000 0.880 69 D CB -0.244 40.562 40.800 0.009 0.000 0.911 69 D HN 0.315 nan 8.370 nan 0.000 0.528 70 Y N -0.265 120.076 120.300 0.067 0.000 2.468 70 Y HA 0.274 4.855 4.550 0.052 0.000 0.268 70 Y C 1.805 177.648 175.900 -0.095 0.000 1.177 70 Y CA 0.202 58.343 58.100 0.068 0.000 1.265 70 Y CB 0.940 39.545 38.460 0.242 0.000 1.103 70 Y HN 0.035 nan 8.280 nan 0.000 0.522 71 G N -0.553 108.249 108.800 0.003 0.000 2.176 71 G HA2 -0.273 3.718 3.960 0.052 0.000 0.232 71 G HA3 -0.273 3.718 3.960 0.052 0.000 0.232 71 G C -0.112 174.637 174.900 -0.251 0.000 0.986 71 G CA -0.503 44.482 45.100 -0.192 0.000 0.643 71 G HN 0.167 nan 8.290 nan 0.000 0.522 72 F N 2.021 122.011 119.950 0.067 0.000 2.390 72 F HA 0.518 5.076 4.527 0.053 0.000 0.361 72 F C 0.285 176.102 175.800 0.028 0.000 1.124 72 F CA -1.096 56.929 58.000 0.042 0.000 1.149 72 F CB 1.385 40.408 39.000 0.040 0.000 1.160 72 F HN -0.015 nan 8.300 nan 0.000 0.501 73 D N 3.427 123.919 120.400 0.154 0.000 2.396 73 D HA 0.209 4.880 4.640 0.052 0.000 0.225 73 D C -0.373 175.992 176.300 0.109 0.000 1.121 73 D CA -0.136 53.924 54.000 0.099 0.000 0.853 73 D CB 0.814 41.645 40.800 0.053 0.000 1.043 73 D HN 0.558 nan 8.370 nan 0.000 0.500 74 T N 0.224 114.838 114.554 0.099 0.000 2.908 74 T HA 0.658 5.039 4.350 0.052 0.000 0.290 74 T C -0.113 174.626 174.700 0.065 0.000 1.034 74 T CA -0.784 61.365 62.100 0.082 0.000 1.010 74 T CB 1.718 70.630 68.868 0.072 0.000 1.068 74 T HN 0.127 nan 8.240 nan 0.000 0.481 75 T N 2.384 116.971 114.554 0.055 0.000 2.812 75 T HA 0.485 4.866 4.350 0.052 0.000 0.282 75 T C -0.044 174.684 174.700 0.046 0.000 0.990 75 T CA -0.616 61.515 62.100 0.053 0.000 0.960 75 T CB 0.455 69.350 68.868 0.045 0.000 0.948 75 T HN 0.597 nan 8.240 nan 0.000 0.438 76 I N 4.325 124.924 120.570 0.049 0.000 2.308 76 I HA 0.174 4.375 4.170 0.052 0.000 0.293 76 I C 1.082 177.227 176.117 0.046 0.000 1.078 76 I CA -0.290 61.032 61.300 0.037 0.000 1.292 76 I CB 0.607 38.617 38.000 0.017 0.000 1.423 76 I HN 0.724 nan 8.210 nan 0.000 0.493 77 N N 4.688 123.417 118.700 0.048 0.000 2.171 77 N HA -0.046 4.725 4.740 0.052 0.000 0.184 77 N C 0.434 175.981 175.510 0.061 0.000 1.021 77 N CA 0.976 54.055 53.050 0.048 0.000 0.854 77 N CB 0.247 38.759 38.487 0.042 0.000 0.994 77 N HN 0.484 nan 8.380 nan 0.000 0.426 78 K N 0.007 120.457 120.400 0.083 0.000 2.561 78 K HA 0.133 4.484 4.320 0.052 0.000 0.254 78 K C -2.012 174.707 176.600 0.199 0.000 0.942 78 K CA -0.555 55.799 56.287 0.112 0.000 0.818 78 K CB 1.137 33.686 32.500 0.081 0.000 1.306 78 K HN -0.140 nan 8.250 nan 0.000 0.435 79 F N 5.074 125.046 119.950 0.037 0.000 2.313 79 F HA 0.345 4.902 4.527 0.051 0.000 0.369 79 F C -0.369 175.484 175.800 0.089 0.000 1.109 79 F CA -1.419 56.616 58.000 0.058 0.000 1.132 79 F CB 0.281 39.324 39.000 0.071 0.000 1.291 79 F HN 0.466 nan 8.300 nan 0.000 0.496 80 N N 6.845 125.626 118.700 0.135 0.000 2.508 80 N HA -0.065 4.706 4.740 0.052 0.000 0.253 80 N C 1.209 176.610 175.510 -0.181 0.000 1.145 80 N CA -0.110 52.922 53.050 -0.030 0.000 0.973 80 N CB -0.179 38.329 38.487 0.035 0.000 1.305 80 N HN 0.856 nan 8.380 nan 0.000 0.506 81 W N 3.545 124.490 121.300 -0.592 0.000 2.331 81 W HA -0.205 4.487 4.660 0.054 0.000 0.291 81 W C 1.364 177.744 176.519 -0.233 0.000 1.214 81 W CA 1.269 58.288 57.345 -0.543 0.000 1.228 81 W CB 0.251 29.428 29.460 -0.471 0.000 1.135 81 W HN 0.609 nan 8.180 nan 0.000 0.537 82 E N -0.074 120.129 120.200 0.005 0.000 2.106 82 E HA -0.163 4.218 4.350 0.052 0.000 0.192 82 E C 1.817 178.378 176.600 -0.066 0.000 0.984 82 E CA 2.126 58.518 56.400 -0.013 0.000 0.806 82 E CB -0.534 29.180 29.700 0.023 0.000 0.750 82 E HN 0.101 nan 8.360 nan 0.000 0.458 83 T N 2.113 116.636 114.554 -0.052 0.000 2.737 83 T HA -0.137 4.244 4.350 0.052 0.000 0.265 83 T C 1.885 176.549 174.700 -0.061 0.000 1.038 83 T CA 1.202 63.282 62.100 -0.033 0.000 1.144 83 T CB -0.383 68.488 68.868 0.005 0.000 0.866 83 T HN 0.111 nan 8.240 nan 0.000 0.434 84 L N 1.473 122.640 121.223 -0.093 0.000 1.990 84 L HA -0.093 4.278 4.340 0.052 0.000 0.213 84 L C 2.008 178.762 176.870 -0.193 0.000 1.072 84 L CA 1.740 56.504 54.840 -0.127 0.000 0.755 84 L CB -0.796 41.165 42.059 -0.164 0.000 0.889 84 L HN 0.170 nan 8.230 nan 0.000 0.432 85 I N -0.176 120.211 120.570 -0.305 0.000 2.315 85 I HA -0.148 4.054 4.170 0.052 0.000 0.248 85 I C 2.665 178.721 176.117 -0.102 0.000 1.117 85 I CA 1.291 62.451 61.300 -0.234 0.000 1.404 85 I CB -2.130 35.715 38.000 -0.259 0.000 1.071 85 I HN 0.345 nan 8.210 nan 0.000 0.419 86 A N 0.294 123.069 122.820 -0.075 0.000 1.930 86 A HA -0.138 4.213 4.320 0.052 0.000 0.217 86 A C 2.592 180.164 177.584 -0.019 0.000 1.175 86 A CA 1.869 53.886 52.037 -0.032 0.000 0.627 86 A CB -0.655 18.332 19.000 -0.022 0.000 0.815 86 A HN 0.394 nan 8.150 nan 0.000 0.443 87 S N -0.835 114.849 115.700 -0.026 0.000 2.356 87 S HA -0.154 4.347 4.470 0.052 0.000 0.223 87 S C 2.109 176.723 174.600 0.023 0.000 1.032 87 S CA 1.337 59.532 58.200 -0.009 0.000 1.005 87 S CB -0.331 62.855 63.200 -0.023 0.000 0.867 87 S HN 0.659 nan 8.310 nan 0.000 0.449 88 R N 0.694 121.203 120.500 0.016 0.000 2.081 88 R HA -0.105 4.266 4.340 0.052 0.000 0.235 88 R C 2.065 178.402 176.300 0.062 0.000 1.131 88 R CA 1.792 57.933 56.100 0.069 0.000 0.960 88 R CB -0.548 29.769 30.300 0.027 0.000 0.856 88 R HN 0.338 nan 8.270 nan 0.000 0.436 89 T N 0.452 115.014 114.554 0.014 0.000 2.777 89 T HA -0.043 4.338 4.350 0.052 0.000 0.266 89 T C 1.810 176.506 174.700 -0.005 0.000 1.040 89 T CA 1.173 63.270 62.100 -0.004 0.000 1.141 89 T CB -0.224 68.643 68.868 -0.001 0.000 0.868 89 T HN 0.431 nan 8.240 nan 0.000 0.444 90 A N 0.801 123.634 122.820 0.021 0.000 1.940 90 A HA -0.125 4.226 4.320 0.052 0.000 0.219 90 A C 2.098 179.712 177.584 0.051 0.000 1.176 90 A CA 1.503 53.555 52.037 0.026 0.000 0.631 90 A CB -0.984 18.035 19.000 0.031 0.000 0.814 90 A HN 0.534 nan 8.150 nan 0.000 0.446 91 Y N 0.574 120.833 120.300 -0.068 0.000 2.114 91 Y HA -0.183 4.403 4.550 0.060 0.000 0.284 91 Y C 2.017 177.844 175.900 -0.122 0.000 1.143 91 Y CA 1.489 59.542 58.100 -0.078 0.000 1.135 91 Y CB -0.557 37.867 38.460 -0.060 0.000 0.980 91 Y HN 0.274 nan 8.280 nan 0.000 0.499 92 I N 0.129 120.532 120.570 -0.280 0.000 2.361 92 I HA -0.300 3.901 4.170 0.052 0.000 0.251 92 I C 1.720 177.492 176.117 -0.574 0.000 1.133 92 I CA 1.570 62.583 61.300 -0.479 0.000 1.413 92 I CB -0.405 37.393 38.000 -0.337 0.000 1.073 92 I HN 0.195 nan 8.210 nan 0.000 0.424 93 D N 0.541 120.749 120.400 -0.319 0.000 2.178 93 D HA -0.113 4.558 4.640 0.052 0.000 0.202 93 D C 2.277 178.494 176.300 -0.139 0.000 0.974 93 D CA 0.906 54.787 54.000 -0.198 0.000 0.841 93 D CB -0.175 40.600 40.800 -0.042 0.000 0.953 93 D HN 0.278 nan 8.370 nan 0.000 0.478 94 R N 0.076 120.492 120.500 -0.141 0.000 2.090 94 R HA 0.062 4.433 4.340 0.052 0.000 0.228 94 R C 2.437 178.636 176.300 -0.169 0.000 1.110 94 R CA 0.439 56.479 56.100 -0.099 0.000 0.973 94 R CB -0.075 30.203 30.300 -0.037 0.000 0.869 94 R HN 0.211 nan 8.270 nan 0.000 0.440 95 I N -0.052 120.331 120.570 -0.312 0.000 2.226 95 I HA -0.301 3.900 4.170 0.052 0.000 0.245 95 I C 2.119 178.154 176.117 -0.138 0.000 1.100 95 I CA 1.187 62.282 61.300 -0.343 0.000 1.374 95 I CB -0.441 37.290 38.000 -0.448 0.000 1.057 95 I HN 0.224 nan 8.210 nan 0.000 0.413 96 H N 0.786 119.844 119.070 -0.020 0.000 2.265 96 H HA -0.155 4.426 4.556 0.040 0.000 0.295 96 H C 2.451 177.807 175.328 0.048 0.000 1.084 96 H CA 2.045 58.137 56.048 0.074 0.000 1.261 96 H CB -1.106 28.672 29.762 0.027 0.000 1.360 96 H HN 0.259 nan 8.280 nan 0.000 0.487 97 T N 0.514 115.139 114.554 0.118 0.000 2.778 97 T HA -0.145 4.236 4.350 0.052 0.000 0.269 97 T C 2.349 177.058 174.700 0.015 0.000 1.050 97 T CA 1.586 63.718 62.100 0.054 0.000 1.137 97 T CB -0.236 68.644 68.868 0.019 0.000 0.860 97 T HN 0.300 nan 8.240 nan 0.000 0.468 98 S N 0.291 115.960 115.700 -0.051 0.000 2.355 98 S HA -0.049 4.452 4.470 0.052 0.000 0.222 98 S C 1.760 176.328 174.600 -0.053 0.000 1.031 98 S CA 0.824 58.959 58.200 -0.108 0.000 0.993 98 S CB -0.446 62.608 63.200 -0.243 0.000 0.859 98 S HN 0.483 nan 8.310 nan 0.000 0.453 99 Y N 2.287 122.585 120.300 -0.003 0.000 2.224 99 Y HA -0.073 4.466 4.550 -0.019 0.000 0.289 99 Y C 2.387 178.281 175.900 -0.010 0.000 1.146 99 Y CA 0.596 58.693 58.100 -0.006 0.000 1.182 99 Y CB -0.618 37.844 38.460 0.004 0.000 0.983 99 Y HN 0.372 nan 8.280 nan 0.000 0.524 100 E N -0.259 120.035 120.200 0.157 0.000 2.051 100 E HA -0.246 4.135 4.350 0.052 0.000 0.192 100 E C 2.076 178.705 176.600 0.048 0.000 0.991 100 E CA 1.134 57.580 56.400 0.076 0.000 0.799 100 E CB -0.404 29.329 29.700 0.054 0.000 0.748 100 E HN 0.533 nan 8.360 nan 0.000 0.449 101 N N 1.041 119.764 118.700 0.039 0.000 2.120 101 N HA -0.156 4.615 4.740 0.052 0.000 0.188 101 N C 2.011 177.532 175.510 0.019 0.000 1.024 101 N CA 1.272 54.333 53.050 0.018 0.000 0.852 101 N CB 0.126 38.615 38.487 0.003 0.000 1.003 101 N HN -0.026 nan 8.380 nan 0.000 0.424 102 V N 1.931 121.864 119.914 0.032 0.000 2.287 102 V HA -0.240 3.911 4.120 0.052 0.000 0.248 102 V C 2.521 178.631 176.094 0.027 0.000 1.053 102 V CA 1.478 63.797 62.300 0.033 0.000 1.027 102 V CB -0.563 31.300 31.823 0.067 0.000 0.646 102 V HN 0.311 nan 8.190 nan 0.000 0.447 103 L N 0.314 121.558 121.223 0.035 0.000 2.141 103 L HA -0.053 4.318 4.340 0.052 0.000 0.209 103 L C 2.585 179.455 176.870 0.000 0.000 1.094 103 L CA 1.570 56.416 54.840 0.010 0.000 0.763 103 L CB -1.029 41.031 42.059 0.001 0.000 0.908 103 L HN 0.460 nan 8.230 nan 0.000 0.437 104 G N -0.075 108.729 108.800 0.006 0.000 2.404 104 G HA2 -0.204 3.787 3.960 0.052 0.000 0.215 104 G HA3 -0.204 3.787 3.960 0.052 0.000 0.215 104 G C 1.662 176.562 174.900 -0.000 0.000 1.174 104 G CA 0.385 45.487 45.100 0.003 0.000 0.780 104 G HN 0.265 nan 8.290 nan 0.000 0.537 105 K N 0.420 120.819 120.400 -0.001 0.000 2.074 105 K HA -0.084 4.267 4.320 0.052 0.000 0.209 105 K C 1.987 178.581 176.600 -0.011 0.000 1.048 105 K CA 1.254 57.538 56.287 -0.006 0.000 0.926 105 K CB -0.093 32.402 32.500 -0.007 0.000 0.713 105 K HN 0.123 nan 8.250 nan 0.000 0.444 106 N N 0.921 119.613 118.700 -0.012 0.000 2.521 106 N HA -0.064 4.707 4.740 0.052 0.000 0.188 106 N C -0.161 175.340 175.510 -0.017 0.000 1.146 106 N CA 0.365 53.402 53.050 -0.021 0.000 0.893 106 N CB -0.040 38.433 38.487 -0.024 0.000 0.975 106 N HN 0.209 nan 8.380 nan 0.000 0.451 107 N N -0.232 118.463 118.700 -0.008 0.000 2.776 107 N HA -0.165 4.606 4.740 0.052 0.000 0.250 107 N C -1.012 174.499 175.510 0.001 0.000 1.112 107 N CA 0.256 53.307 53.050 0.001 0.000 0.733 107 N CB -1.117 37.373 38.487 0.005 0.000 1.097 107 N HN -0.062 nan 8.380 nan 0.000 0.558 108 V N 1.289 121.193 119.914 -0.017 0.000 2.530 108 V HA 0.115 4.266 4.120 0.052 0.000 0.282 108 V C 0.378 176.442 176.094 -0.049 0.000 1.048 108 V CA -0.166 62.108 62.300 -0.043 0.000 0.997 108 V CB 1.518 33.306 31.823 -0.058 0.000 0.987 108 V HN 0.042 nan 8.190 nan 0.000 0.477 109 D N 3.884 124.240 120.400 -0.074 0.000 2.339 109 D HA 0.274 4.945 4.640 0.052 0.000 0.241 109 D C -0.256 175.963 176.300 -0.135 0.000 1.183 109 D CA 0.051 54.010 54.000 -0.068 0.000 0.859 109 D CB 1.577 42.372 40.800 -0.007 0.000 1.067 109 D HN 0.244 nan 8.370 nan 0.000 0.484 110 V N 4.316 124.177 119.914 -0.088 0.000 2.406 110 V HA 0.321 4.472 4.120 0.052 0.000 0.272 110 V C 0.604 176.648 176.094 -0.083 0.000 1.043 110 V CA -0.600 61.641 62.300 -0.099 0.000 0.915 110 V CB 0.894 32.673 31.823 -0.073 0.000 0.988 110 V HN 0.333 nan 8.190 nan 0.000 0.466 111 I N 4.812 125.320 120.570 -0.104 0.000 2.355 111 I HA 0.394 4.595 4.170 0.052 0.000 0.288 111 I C -0.035 176.037 176.117 -0.075 0.000 0.999 111 I CA -0.747 60.507 61.300 -0.077 0.000 1.163 111 I CB 1.607 39.554 38.000 -0.088 0.000 1.316 111 I HN 0.434 nan 8.210 nan 0.000 0.454 112 K N 5.506 125.875 120.400 -0.051 0.000 2.284 112 K HA 0.758 5.109 4.320 0.052 0.000 0.287 112 K C -0.275 176.311 176.600 -0.023 0.000 1.081 112 K CA -0.037 56.224 56.287 -0.044 0.000 0.910 112 K CB 0.730 33.208 32.500 -0.037 0.000 1.088 112 K HN 0.826 nan 8.250 nan 0.000 0.478 113 G N 2.777 111.568 108.800 -0.015 0.000 2.316 113 G HA2 0.188 4.179 3.960 0.052 0.000 0.296 113 G HA3 0.188 4.179 3.960 0.052 0.000 0.296 113 G C -2.082 172.852 174.900 0.056 0.000 1.399 113 G CA -1.069 44.049 45.100 0.031 0.000 0.833 113 G HN 0.390 nan 8.290 nan 0.000 0.565 114 F N 1.378 121.301 119.950 -0.045 0.000 2.404 114 F HA 0.742 5.301 4.527 0.054 0.000 0.339 114 F C 0.525 176.289 175.800 -0.061 0.000 1.105 114 F CA 0.080 58.051 58.000 -0.048 0.000 1.087 114 F CB 1.520 40.501 39.000 -0.032 0.000 1.143 114 F HN 0.785 nan 8.300 nan 0.000 0.491 115 A N 6.757 129.348 122.820 -0.381 0.000 2.325 115 A HA 0.900 5.251 4.320 0.052 0.000 0.333 115 A C -0.819 176.617 177.584 -0.246 0.000 1.155 115 A CA -0.743 51.137 52.037 -0.262 0.000 0.814 115 A CB 1.029 19.822 19.000 -0.345 0.000 1.206 115 A HN 0.897 nan 8.150 nan 0.000 0.482 116 R N 0.340 120.774 120.500 -0.110 0.000 2.740 116 R HA 0.472 4.843 4.340 0.052 0.000 0.273 116 R C -1.688 174.566 176.300 -0.076 0.000 0.998 116 R CA -0.595 55.492 56.100 -0.022 0.000 0.900 116 R CB 1.624 32.006 30.300 0.137 0.000 1.223 116 R HN 0.590 nan 8.270 nan 0.000 0.466 117 F N 0.737 120.700 119.950 0.022 0.000 2.443 117 F HA 0.078 4.638 4.527 0.054 0.000 0.353 117 F C 1.454 177.268 175.800 0.023 0.000 1.101 117 F CA -0.075 57.934 58.000 0.015 0.000 1.226 117 F CB 1.078 40.084 39.000 0.009 0.000 1.140 117 F HN 0.239 nan 8.300 nan 0.000 0.557 118 V N 1.204 121.250 119.914 0.221 0.000 2.575 118 V HA -0.002 4.149 4.120 0.052 0.000 0.242 118 V C -0.246 175.931 176.094 0.138 0.000 1.045 118 V CA 1.465 63.850 62.300 0.141 0.000 1.065 118 V CB -0.308 31.573 31.823 0.097 0.000 0.717 118 V HN 0.940 nan 8.190 nan 0.000 0.467 119 D N -3.684 116.821 120.400 0.175 0.000 2.692 119 D HA 0.430 5.101 4.640 0.052 0.000 0.290 119 D C 0.641 177.018 176.300 0.127 0.000 1.281 119 D CA 0.026 54.087 54.000 0.101 0.000 0.804 119 D CB 0.951 41.790 40.800 0.066 0.000 1.331 119 D HN 0.004 nan 8.370 nan 0.000 0.432 120 A N -0.285 122.547 122.820 0.019 0.000 2.054 120 A HA -0.224 4.127 4.320 0.052 0.000 0.223 120 A C 1.428 179.081 177.584 0.114 0.000 1.169 120 A CA 1.646 53.681 52.037 -0.002 0.000 0.655 120 A CB -0.600 18.376 19.000 -0.039 0.000 0.812 120 A HN 0.471 nan 8.150 nan 0.000 0.462 121 K N -1.206 119.274 120.400 0.133 0.000 2.469 121 K HA 0.174 4.525 4.320 0.052 0.000 0.204 121 K C -0.833 175.862 176.600 0.158 0.000 1.047 121 K CA 0.149 56.523 56.287 0.144 0.000 1.072 121 K CB 1.002 33.566 32.500 0.105 0.000 0.863 121 K HN 0.326 nan 8.250 nan 0.000 0.530 122 T N 0.965 115.626 114.554 0.178 0.000 2.909 122 T HA 0.558 4.939 4.350 0.052 0.000 0.299 122 T C -0.880 173.881 174.700 0.101 0.000 1.073 122 T CA -0.697 61.479 62.100 0.127 0.000 0.999 122 T CB 1.937 70.868 68.868 0.105 0.000 1.098 122 T HN -0.051 nan 8.240 nan 0.000 0.477 123 L N 1.459 122.690 121.223 0.014 0.000 2.388 123 L HA 0.672 5.043 4.340 0.052 0.000 0.264 123 L C -0.382 176.470 176.870 -0.030 0.000 0.998 123 L CA -1.008 53.782 54.840 -0.083 0.000 0.817 123 L CB 2.154 44.086 42.059 -0.211 0.000 1.338 123 L HN 0.520 nan 8.230 nan 0.000 0.414 124 E N 2.348 122.533 120.200 -0.025 0.000 2.171 124 E HA 0.621 5.002 4.350 0.052 0.000 0.271 124 E C -1.907 174.691 176.600 -0.003 0.000 0.916 124 E CA -0.541 55.863 56.400 0.006 0.000 0.774 124 E CB 2.203 31.922 29.700 0.032 0.000 1.128 124 E HN 0.370 nan 8.360 nan 0.000 0.403 125 V N 4.585 124.502 119.914 0.005 0.000 2.655 125 V HA 0.222 4.373 4.120 0.052 0.000 0.301 125 V C -0.193 175.914 176.094 0.021 0.000 1.082 125 V CA -1.136 61.168 62.300 0.007 0.000 0.899 125 V CB 1.555 33.362 31.823 -0.027 0.000 1.014 125 V HN 0.814 nan 8.190 nan 0.000 0.429 126 N N 3.675 122.396 118.700 0.035 0.000 2.716 126 N HA -0.244 4.527 4.740 0.052 0.000 0.250 126 N C 1.203 176.727 175.510 0.023 0.000 1.033 126 N CA 1.939 55.006 53.050 0.028 0.000 0.727 126 N CB -1.007 37.493 38.487 0.020 0.000 0.950 126 N HN 1.673 nan 8.380 nan 0.000 0.541 127 G N -0.626 108.189 108.800 0.025 0.000 2.729 127 G HA2 -0.368 3.623 3.960 0.052 0.000 0.216 127 G HA3 -0.368 3.623 3.960 0.052 0.000 0.216 127 G C -0.082 174.831 174.900 0.023 0.000 1.252 127 G CA 0.470 45.583 45.100 0.021 0.000 0.751 127 G HN 0.622 nan 8.290 nan 0.000 0.527 128 E N 1.602 121.815 120.200 0.023 0.000 2.398 128 E HA 0.469 4.850 4.350 0.052 0.000 0.263 128 E C -0.369 176.248 176.600 0.028 0.000 1.046 128 E CA 0.460 56.876 56.400 0.026 0.000 0.908 128 E CB 0.357 30.074 29.700 0.028 0.000 0.963 128 E HN 0.239 nan 8.360 nan 0.000 0.431 129 T N 4.930 119.504 114.554 0.033 0.000 2.771 129 T HA 0.472 4.853 4.350 0.052 0.000 0.281 129 T C -0.155 174.577 174.700 0.054 0.000 0.982 129 T CA -0.567 61.557 62.100 0.039 0.000 0.978 129 T CB 0.248 69.138 68.868 0.038 0.000 0.930 129 T HN 0.423 nan 8.240 nan 0.000 0.447 130 I N -0.183 120.426 120.570 0.063 0.000 2.785 130 I HA 0.876 5.077 4.170 0.052 0.000 0.302 130 I C -0.429 175.753 176.117 0.108 0.000 1.069 130 I CA -0.831 60.532 61.300 0.105 0.000 1.045 130 I CB 2.610 40.707 38.000 0.162 0.000 1.236 130 I HN 0.490 nan 8.210 nan 0.000 0.429 131 T N 2.674 117.318 114.554 0.149 0.000 2.906 131 T HA 0.900 5.281 4.350 0.052 0.000 0.295 131 T C -1.230 173.542 174.700 0.119 0.000 1.075 131 T CA -0.280 61.927 62.100 0.180 0.000 1.005 131 T CB 1.808 70.817 68.868 0.234 0.000 1.136 131 T HN 1.212 nan 8.240 nan 0.000 0.498 132 A N 1.855 124.740 122.820 0.108 0.000 2.612 132 A HA 0.593 4.944 4.320 0.052 0.000 0.293 132 A C 0.077 177.757 177.584 0.161 0.000 1.075 132 A CA -0.562 51.470 52.037 -0.008 0.000 0.680 132 A CB 1.022 20.073 19.000 0.086 0.000 1.279 132 A HN 0.783 nan 8.150 nan 0.000 0.411 133 D N 0.329 120.838 120.400 0.181 0.000 2.289 133 D HA 0.057 4.728 4.640 0.052 0.000 0.207 133 D C -0.298 175.940 176.300 -0.104 0.000 0.966 133 D CA 1.261 55.309 54.000 0.079 0.000 0.868 133 D CB 0.126 40.976 40.800 0.083 0.000 0.943 133 D HN 0.579 nan 8.370 nan 0.000 0.514 134 H N -0.383 118.916 119.070 0.381 0.000 2.865 134 H HA 0.481 5.068 4.556 0.052 0.000 0.362 134 H C -0.435 175.199 175.328 0.510 0.000 1.114 134 H CA -0.487 55.893 56.048 0.553 0.000 1.208 134 H CB 2.311 32.577 29.762 0.840 0.000 1.727 134 H HN -0.163 nan 8.280 nan 0.000 0.534 135 I N 3.413 124.280 120.570 0.494 0.000 2.533 135 I HA 0.128 4.329 4.170 0.052 0.000 0.290 135 I C -0.867 175.439 176.117 0.315 0.000 1.056 135 I CA -0.847 60.608 61.300 0.258 0.000 1.057 135 I CB 2.629 40.758 38.000 0.215 0.000 1.240 135 I HN 0.182 nan 8.210 nan 0.000 0.423 136 L N 7.912 129.211 121.223 0.127 0.000 2.307 136 L HA 0.622 4.993 4.340 0.052 0.000 0.284 136 L C -0.875 176.047 176.870 0.087 0.000 1.023 136 L CA -0.031 54.928 54.840 0.197 0.000 0.810 136 L CB 1.225 43.338 42.059 0.089 0.000 1.231 136 L HN 0.393 nan 8.230 nan 0.000 0.423 137 I N 5.546 126.196 120.570 0.134 0.000 2.339 137 I HA 0.595 4.796 4.170 0.052 0.000 0.290 137 I C 0.123 176.278 176.117 0.063 0.000 0.994 137 I CA -0.298 61.052 61.300 0.083 0.000 1.191 137 I CB 1.589 39.679 38.000 0.150 0.000 1.343 137 I HN 0.789 nan 8.210 nan 0.000 0.458 138 A N 3.496 126.321 122.820 0.009 0.000 3.410 138 A HA 0.332 4.683 4.320 0.052 0.000 0.276 138 A C 0.722 178.296 177.584 -0.016 0.000 0.995 138 A CA -0.371 51.674 52.037 0.013 0.000 0.934 138 A CB -0.241 18.759 19.000 0.001 0.000 1.191 138 A HN 0.755 nan 8.150 nan 0.000 0.511 139 T N -2.786 111.765 114.554 -0.005 0.000 3.081 139 T HA 0.446 4.827 4.350 0.052 0.000 0.250 139 T C 1.380 176.088 174.700 0.013 0.000 1.100 139 T CA 1.071 63.159 62.100 -0.021 0.000 1.038 139 T CB -0.121 68.733 68.868 -0.023 0.000 0.962 139 T HN 2.092 nan 8.240 nan 0.000 0.516 140 G N 0.591 109.413 108.800 0.036 0.000 2.552 140 G HA2 0.216 4.207 3.960 0.052 0.000 0.265 140 G HA3 0.216 4.207 3.960 0.052 0.000 0.265 140 G C 0.106 175.049 174.900 0.071 0.000 1.234 140 G CA -0.257 44.873 45.100 0.050 0.000 0.944 140 G HN 1.253 nan 8.290 nan 0.000 0.568 141 G N -1.147 107.694 108.800 0.068 0.000 3.086 141 G HA2 0.992 4.983 3.960 0.052 0.000 0.282 141 G HA3 0.992 4.983 3.960 0.052 0.000 0.282 141 G C -0.519 174.421 174.900 0.067 0.000 1.343 141 G CA 0.327 45.472 45.100 0.075 0.000 0.895 141 G HN 1.658 nan 8.290 nan 0.000 0.557 142 R N -1.397 119.140 120.500 0.061 0.000 2.716 142 R HA 0.565 4.936 4.340 0.052 0.000 0.271 142 R C -3.301 173.020 176.300 0.035 0.000 1.028 142 R CA -1.574 54.565 56.100 0.064 0.000 0.883 142 R CB 1.371 31.716 30.300 0.075 0.000 1.250 142 R HN 0.316 nan 8.270 nan 0.000 0.465 143 P HA 0.150 nan 4.420 nan 0.000 0.271 143 P C -0.726 176.415 177.300 -0.265 0.000 1.216 143 P CA -0.154 62.898 63.100 -0.080 0.000 0.776 143 P CB 1.087 32.760 31.700 -0.044 0.000 0.881 144 S N 1.431 116.965 115.700 -0.277 0.000 2.672 144 S HA 0.445 4.946 4.470 0.052 0.000 0.276 144 S C -0.481 173.775 174.600 -0.574 0.000 1.207 144 S CA -0.409 57.610 58.200 -0.302 0.000 1.002 144 S CB 0.140 63.263 63.200 -0.129 0.000 0.998 144 S HN 0.492 nan 8.310 nan 0.000 0.542 145 H N 0.330 119.324 119.070 -0.127 0.000 2.856 145 H HA 0.404 4.991 4.556 0.051 0.000 0.355 145 H C -2.558 172.527 175.328 -0.405 0.000 1.079 145 H CA -1.366 54.499 56.048 -0.304 0.000 1.240 145 H CB 1.116 30.734 29.762 -0.239 0.000 1.701 145 H HN 0.385 nan 8.280 nan 0.000 0.527 146 P HA 0.007 nan 4.420 nan 0.000 0.272 146 P C -0.364 176.742 177.300 -0.323 0.000 1.223 146 P CA -0.226 62.614 63.100 -0.434 0.000 0.784 146 P CB 1.159 32.484 31.700 -0.624 0.000 0.923 147 D N 2.188 122.468 120.400 -0.199 0.000 2.524 147 D HA 0.332 5.003 4.640 0.052 0.000 0.222 147 D C -0.057 176.165 176.300 -0.131 0.000 1.142 147 D CA -0.361 53.553 54.000 -0.143 0.000 0.973 147 D CB -0.972 39.771 40.800 -0.095 0.000 1.025 147 D HN 0.310 nan 8.370 nan 0.000 0.519 148 I N -1.443 119.039 120.570 -0.146 0.000 3.074 148 I HA 0.654 4.855 4.170 0.052 0.000 0.310 148 I C -2.559 173.517 176.117 -0.068 0.000 1.153 148 I CA -3.088 58.156 61.300 -0.093 0.000 0.993 148 I CB 1.801 39.752 38.000 -0.082 0.000 1.237 148 I HN -0.156 nan 8.210 nan 0.000 0.443 149 P HA 0.223 nan 4.420 nan 0.000 0.266 149 P C 0.639 177.936 177.300 -0.004 0.000 1.215 149 P CA 0.883 63.970 63.100 -0.022 0.000 0.763 149 P CB 0.631 32.333 31.700 0.004 0.000 0.806 150 G N 2.219 110.961 108.800 -0.097 0.000 2.176 150 G HA2 -0.305 3.686 3.960 0.052 0.000 0.232 150 G HA3 -0.305 3.686 3.960 0.052 0.000 0.232 150 G C 0.980 175.779 174.900 -0.169 0.000 0.986 150 G CA 0.071 45.049 45.100 -0.203 0.000 0.643 150 G HN 0.505 nan 8.290 nan 0.000 0.522 151 V N 1.898 121.781 119.914 -0.052 0.000 2.439 151 V HA -0.189 3.962 4.120 0.052 0.000 0.253 151 V C 2.625 178.796 176.094 0.128 0.000 1.074 151 V CA 3.120 65.474 62.300 0.090 0.000 1.076 151 V CB -0.073 31.652 31.823 -0.164 0.000 0.664 151 V HN 0.747 nan 8.190 nan 0.000 0.461 152 E N -1.360 118.743 120.200 -0.162 0.000 2.516 152 E HA -0.192 4.189 4.350 0.052 0.000 0.199 152 E C 1.585 178.144 176.600 -0.068 0.000 1.069 152 E CA 0.874 57.183 56.400 -0.152 0.000 0.876 152 E CB -0.539 29.019 29.700 -0.236 0.000 0.843 152 E HN 0.754 nan 8.360 nan 0.000 0.530 153 Y N 1.499 121.867 120.300 0.114 0.000 2.519 153 Y HA 0.298 4.879 4.550 0.052 0.000 0.287 153 Y C 1.711 177.632 175.900 0.035 0.000 1.128 153 Y CA 0.121 58.256 58.100 0.058 0.000 1.282 153 Y CB -0.322 38.158 38.460 0.035 0.000 1.027 153 Y HN 0.032 nan 8.280 nan 0.000 0.551 154 G N 0.444 109.375 108.800 0.219 0.000 2.477 154 G HA2 0.563 4.554 3.960 0.052 0.000 0.304 154 G HA3 0.563 4.554 3.960 0.052 0.000 0.304 154 G C -0.254 174.703 174.900 0.094 0.000 1.175 154 G CA -0.566 44.505 45.100 -0.049 0.000 0.907 154 G HN 0.177 nan 8.290 nan 0.000 0.509 155 I N -1.944 118.642 120.570 0.026 0.000 3.217 155 I HA 0.822 5.023 4.170 0.052 0.000 0.308 155 I C -0.658 175.600 176.117 0.234 0.000 1.091 155 I CA -1.237 60.152 61.300 0.148 0.000 1.013 155 I CB 2.464 40.526 38.000 0.103 0.000 1.250 155 I HN 0.504 nan 8.210 nan 0.000 0.496 156 D N -0.054 120.517 120.400 0.284 0.000 2.727 156 D HA 0.280 4.951 4.640 0.052 0.000 0.264 156 D C 0.863 177.295 176.300 0.220 0.000 1.101 156 D CA -0.061 54.115 54.000 0.292 0.000 1.122 156 D CB 0.656 41.683 40.800 0.379 0.000 1.390 156 D HN 0.596 nan 8.370 nan 0.000 0.606 157 S N -0.567 115.251 115.700 0.197 0.000 2.368 157 S HA -0.225 4.276 4.470 0.052 0.000 0.225 157 S C 1.046 175.838 174.600 0.321 0.000 1.030 157 S CA 1.512 59.834 58.200 0.204 0.000 0.999 157 S CB -0.782 62.545 63.200 0.213 0.000 0.844 157 S HN 0.434 nan 8.310 nan 0.000 0.459 158 D N 2.179 122.779 120.400 0.334 0.000 2.182 158 D HA 0.009 4.680 4.640 0.052 0.000 0.201 158 D C 2.092 178.568 176.300 0.294 0.000 0.986 158 D CA 1.405 55.622 54.000 0.362 0.000 0.847 158 D CB -0.997 39.960 40.800 0.261 0.000 0.942 158 D HN 0.592 nan 8.370 nan 0.000 0.467 159 G N -0.347 108.594 108.800 0.235 0.000 2.421 159 G HA2 -0.229 3.762 3.960 0.052 0.000 0.217 159 G HA3 -0.229 3.762 3.960 0.052 0.000 0.217 159 G C 1.388 176.377 174.900 0.148 0.000 1.143 159 G CA 0.120 45.326 45.100 0.177 0.000 0.784 159 G HN 0.253 nan 8.290 nan 0.000 0.541 160 F N 1.361 121.296 119.950 -0.025 0.000 2.095 160 F HA -0.008 4.549 4.527 0.051 0.000 0.298 160 F C 2.017 177.702 175.800 -0.191 0.000 1.104 160 F CA 1.042 58.946 58.000 -0.160 0.000 1.232 160 F CB -0.318 38.470 39.000 -0.353 0.000 0.987 160 F HN 0.109 nan 8.300 nan 0.000 0.475 161 F N 0.331 120.317 119.950 0.060 0.000 2.494 161 F HA 0.034 4.596 4.527 0.058 0.000 0.298 161 F C 2.254 178.028 175.800 -0.043 0.000 1.106 161 F CA 0.821 58.782 58.000 -0.065 0.000 1.452 161 F CB -1.099 37.951 39.000 0.084 0.000 1.085 161 F HN 0.114 nan 8.300 nan 0.000 0.569 162 A N -0.595 122.285 122.820 0.100 0.000 2.390 162 A HA 0.298 4.649 4.320 0.052 0.000 0.232 162 A C 0.786 178.418 177.584 0.081 0.000 1.233 162 A CA -0.313 51.786 52.037 0.104 0.000 0.907 162 A CB -0.447 18.621 19.000 0.113 0.000 0.967 162 A HN 0.135 nan 8.150 nan 0.000 0.512 163 L N 1.260 122.511 121.223 0.046 0.000 2.578 163 L HA 0.043 4.414 4.340 0.052 0.000 0.279 163 L C -0.909 176.042 176.870 0.136 0.000 1.227 163 L CA -0.820 54.041 54.840 0.034 0.000 0.900 163 L CB 0.677 42.711 42.059 -0.042 0.000 1.144 163 L HN 0.231 nan 8.230 nan 0.000 0.496 164 P HA 0.113 nan 4.420 nan 0.000 0.245 164 P C -0.187 177.010 177.300 -0.172 0.000 1.206 164 P CA 0.471 63.593 63.100 0.038 0.000 0.781 164 P CB 0.669 32.367 31.700 -0.005 0.000 0.994 165 A N -0.612 121.818 122.820 -0.649 0.000 2.567 165 A HA 0.483 4.834 4.320 0.052 0.000 0.291 165 A C -1.961 174.809 177.584 -1.357 0.000 1.048 165 A CA -0.697 50.655 52.037 -1.142 0.000 0.661 165 A CB 0.195 18.884 19.000 -0.518 0.000 1.288 165 A HN 0.037 nan 8.150 nan 0.000 0.424 166 L N 1.893 122.275 121.223 -1.401 0.000 2.281 166 L HA 0.662 5.033 4.340 0.052 0.000 0.285 166 L C -2.217 174.397 176.870 -0.426 0.000 1.074 166 L CA -1.251 53.026 54.840 -0.938 0.000 0.817 166 L CB 0.235 41.937 42.059 -0.596 0.000 1.168 166 L HN 0.514 nan 8.230 nan 0.000 0.434 167 P HA 0.256 nan 4.420 nan 0.000 0.274 167 P C -0.067 177.179 177.300 -0.091 0.000 1.246 167 P CA -0.364 62.645 63.100 -0.153 0.000 0.795 167 P CB 0.685 32.323 31.700 -0.104 0.000 1.006 168 E N 0.233 120.396 120.200 -0.062 0.000 2.112 168 E HA -0.047 4.334 4.350 0.052 0.000 0.190 168 E C -0.065 176.531 176.600 -0.006 0.000 0.979 168 E CA 0.899 57.279 56.400 -0.033 0.000 0.814 168 E CB 0.101 29.785 29.700 -0.027 0.000 0.762 168 E HN 0.313 nan 8.360 nan 0.000 0.460 169 R N 0.112 120.617 120.500 0.008 0.000 2.538 169 R HA 0.459 4.830 4.340 0.052 0.000 0.292 169 R C -1.460 174.877 176.300 0.062 0.000 1.008 169 R CA -0.382 55.754 56.100 0.060 0.000 0.896 169 R CB 2.508 32.859 30.300 0.085 0.000 1.187 169 R HN -0.171 nan 8.270 nan 0.000 0.440 170 V N 1.337 121.312 119.914 0.101 0.000 2.789 170 V HA 0.863 5.014 4.120 0.052 0.000 0.311 170 V C -0.682 175.508 176.094 0.160 0.000 1.073 170 V CA -0.918 61.429 62.300 0.079 0.000 0.921 170 V CB 2.111 33.963 31.823 0.049 0.000 1.009 170 V HN 0.896 nan 8.190 nan 0.000 0.426 171 A N 3.629 126.519 122.820 0.118 0.000 2.342 171 A HA 0.900 5.251 4.320 0.052 0.000 0.323 171 A C -1.042 176.604 177.584 0.103 0.000 1.125 171 A CA -0.569 51.601 52.037 0.223 0.000 0.785 171 A CB 1.708 20.830 19.000 0.203 0.000 1.221 171 A HN 0.669 nan 8.150 nan 0.000 0.463 172 V N 2.655 122.670 119.914 0.167 0.000 2.495 172 V HA 0.516 4.667 4.120 0.052 0.000 0.298 172 V C -0.464 175.740 176.094 0.183 0.000 1.031 172 V CA -0.460 61.892 62.300 0.087 0.000 0.871 172 V CB 1.744 33.593 31.823 0.043 0.000 0.988 172 V HN 0.677 nan 8.190 nan 0.000 0.432 173 V N 3.651 123.648 119.914 0.139 0.000 2.495 173 V HA 1.025 5.176 4.120 0.052 0.000 0.298 173 V C 0.432 176.666 176.094 0.233 0.000 1.031 173 V CA 0.394 62.837 62.300 0.238 0.000 0.871 173 V CB 1.159 33.150 31.823 0.280 0.000 0.988 173 V HN 1.273 nan 8.190 nan 0.000 0.432 174 G N 3.338 112.260 108.800 0.204 0.000 2.351 174 G HA2 0.564 4.555 3.960 0.052 0.000 0.353 174 G HA3 0.564 4.555 3.960 0.052 0.000 0.353 174 G C -0.437 174.530 174.900 0.112 0.000 1.358 174 G CA 0.179 45.373 45.100 0.157 0.000 0.995 174 G HN 1.473 nan 8.290 nan 0.000 0.611 175 A N -0.861 122.012 122.820 0.089 0.000 2.554 175 A HA 0.779 5.130 4.320 0.052 0.000 0.266 175 A C 0.871 178.476 177.584 0.035 0.000 0.938 175 A CA 1.323 53.388 52.037 0.048 0.000 1.045 175 A CB 0.006 19.032 19.000 0.043 0.000 1.198 175 A HN 2.186 nan 8.150 nan 0.000 0.528 176 G N -1.706 107.142 108.800 0.080 0.000 2.938 176 G HA2 0.454 4.445 3.960 0.052 0.000 0.258 176 G HA3 0.454 4.445 3.960 0.052 0.000 0.258 176 G C 0.534 175.511 174.900 0.128 0.000 1.356 176 G CA -0.371 44.807 45.100 0.130 0.000 1.052 176 G HN 0.036 nan 8.290 nan 0.000 0.550 177 Y N -0.243 120.065 120.300 0.013 0.000 2.040 177 Y HA -0.190 4.391 4.550 0.053 0.000 0.275 177 Y C 2.827 178.739 175.900 0.020 0.000 1.171 177 Y CA 1.663 59.766 58.100 0.006 0.000 1.123 177 Y CB -0.673 37.830 38.460 0.072 0.000 0.963 177 Y HN 0.233 nan 8.280 nan 0.000 0.493 178 I N -0.670 120.039 120.570 0.232 0.000 2.394 178 I HA -0.301 3.900 4.170 0.052 0.000 0.251 178 I C 2.516 178.676 176.117 0.073 0.000 1.136 178 I CA 1.052 62.435 61.300 0.138 0.000 1.425 178 I CB -0.586 37.483 38.000 0.116 0.000 1.079 178 I HN 0.236 nan 8.210 nan 0.000 0.425 179 A N 0.413 123.276 122.820 0.073 0.000 1.855 179 A HA -0.123 4.228 4.320 0.052 0.000 0.215 179 A C 2.435 180.026 177.584 0.011 0.000 1.191 179 A CA 1.389 53.449 52.037 0.038 0.000 0.613 179 A CB -0.945 18.089 19.000 0.057 0.000 0.829 179 A HN 0.187 nan 8.150 nan 0.000 0.442 180 V N 0.464 120.383 119.914 0.008 0.000 2.287 180 V HA -0.308 3.843 4.120 0.052 0.000 0.248 180 V C 2.485 178.594 176.094 0.026 0.000 1.053 180 V CA 2.494 64.785 62.300 -0.016 0.000 1.027 180 V CB -0.836 30.940 31.823 -0.079 0.000 0.646 180 V HN 0.660 nan 8.190 nan 0.000 0.447 181 E N -0.328 119.909 120.200 0.063 0.000 2.046 181 E HA -0.136 4.245 4.350 0.052 0.000 0.190 181 E C 2.281 178.922 176.600 0.068 0.000 0.982 181 E CA 1.088 57.562 56.400 0.124 0.000 0.800 181 E CB -0.159 29.635 29.700 0.156 0.000 0.756 181 E HN 0.470 nan 8.360 nan 0.000 0.449 182 L N 0.693 121.886 121.223 -0.051 0.000 2.056 182 L HA -0.131 4.240 4.340 0.052 0.000 0.207 182 L C 2.639 179.418 176.870 -0.152 0.000 1.078 182 L CA 0.883 55.582 54.840 -0.234 0.000 0.749 182 L CB -0.597 41.206 42.059 -0.428 0.000 0.901 182 L HN 0.153 nan 8.230 nan 0.000 0.433 183 A N 0.555 123.324 122.820 -0.084 0.000 1.883 183 A HA -0.164 4.187 4.320 0.052 0.000 0.217 183 A C 2.392 179.927 177.584 -0.082 0.000 1.186 183 A CA 1.926 53.924 52.037 -0.065 0.000 0.624 183 A CB -1.255 17.718 19.000 -0.045 0.000 0.822 183 A HN 0.441 nan 8.150 nan 0.000 0.444 184 G N -0.727 108.034 108.800 -0.064 0.000 2.421 184 G HA2 -0.108 3.883 3.960 0.052 0.000 0.216 184 G HA3 -0.108 3.883 3.960 0.052 0.000 0.216 184 G C 1.543 176.248 174.900 -0.325 0.000 1.171 184 G CA 1.233 46.223 45.100 -0.182 0.000 0.775 184 G HN 0.318 nan 8.290 nan 0.000 0.543 185 V N 1.125 121.037 119.914 -0.004 0.000 2.255 185 V HA -0.177 3.974 4.120 0.052 0.000 0.247 185 V C 2.815 178.939 176.094 0.050 0.000 1.051 185 V CA 1.782 64.145 62.300 0.104 0.000 1.018 185 V CB -0.399 31.571 31.823 0.245 0.000 0.641 185 V HN 0.396 nan 8.190 nan 0.000 0.445 186 I N 0.395 120.994 120.570 0.049 0.000 2.226 186 I HA -0.263 3.938 4.170 0.052 0.000 0.245 186 I C 2.364 178.488 176.117 0.011 0.000 1.100 186 I CA 2.154 63.512 61.300 0.096 0.000 1.374 186 I CB -0.506 37.539 38.000 0.076 0.000 1.057 186 I HN 0.439 nan 8.210 nan 0.000 0.413 187 N N 1.006 119.661 118.700 -0.075 0.000 2.166 187 N HA -0.134 4.637 4.740 0.052 0.000 0.186 187 N C 1.916 177.349 175.510 -0.129 0.000 1.019 187 N CA 1.484 54.467 53.050 -0.112 0.000 0.856 187 N CB -0.225 38.171 38.487 -0.153 0.000 0.993 187 N HN 0.269 nan 8.380 nan 0.000 0.426 188 G N -0.043 108.649 108.800 -0.180 0.000 2.443 188 G HA2 -0.116 3.875 3.960 0.052 0.000 0.219 188 G HA3 -0.116 3.875 3.960 0.052 0.000 0.219 188 G C 1.178 176.033 174.900 -0.075 0.000 1.131 188 G CA 0.347 45.360 45.100 -0.145 0.000 0.775 188 G HN 0.335 nan 8.290 nan 0.000 0.547 189 L N 0.281 121.496 121.223 -0.014 0.000 2.627 189 L HA 0.295 4.666 4.340 0.052 0.000 0.232 189 L C 1.950 178.821 176.870 0.001 0.000 1.150 189 L CA 0.465 55.313 54.840 0.014 0.000 0.917 189 L CB 0.232 42.420 42.059 0.216 0.000 1.104 189 L HN 0.384 nan 8.230 nan 0.000 0.445 190 G N -0.511 108.258 108.800 -0.052 0.000 2.213 190 G HA2 -0.249 3.742 3.960 0.052 0.000 0.226 190 G HA3 -0.249 3.742 3.960 0.052 0.000 0.226 190 G C 0.453 175.331 174.900 -0.037 0.000 0.992 190 G CA -0.104 44.953 45.100 -0.073 0.000 0.632 190 G HN 0.454 nan 8.290 nan 0.000 0.511 191 A N 0.467 123.283 122.820 -0.006 0.000 2.407 191 A HA 0.615 4.966 4.320 0.052 0.000 0.248 191 A C 0.563 178.124 177.584 -0.039 0.000 1.082 191 A CA 0.361 52.392 52.037 -0.012 0.000 0.785 191 A CB 0.241 19.246 19.000 0.009 0.000 1.020 191 A HN 0.461 nan 8.150 nan 0.000 0.489 192 K N 1.722 122.101 120.400 -0.036 0.000 2.378 192 K HA 0.300 4.651 4.320 0.052 0.000 0.288 192 K C -0.586 175.954 176.600 -0.101 0.000 1.057 192 K CA 0.482 56.724 56.287 -0.076 0.000 0.971 192 K CB 0.343 32.827 32.500 -0.026 0.000 0.975 192 K HN 0.620 nan 8.250 nan 0.000 0.475 193 T N 3.036 117.472 114.554 -0.197 0.000 2.807 193 T HA 0.281 4.662 4.350 0.052 0.000 0.279 193 T C -0.604 173.911 174.700 -0.308 0.000 0.993 193 T CA -0.850 61.156 62.100 -0.157 0.000 0.970 193 T CB 0.812 69.621 68.868 -0.098 0.000 0.950 193 T HN 0.432 nan 8.240 nan 0.000 0.441 194 H N 1.802 120.872 119.070 -0.001 0.000 2.524 194 H HA 0.562 5.149 4.556 0.052 0.000 0.353 194 H C -1.060 174.224 175.328 -0.073 0.000 1.136 194 H CA -0.803 55.219 56.048 -0.043 0.000 1.193 194 H CB 2.452 32.228 29.762 0.024 0.000 1.558 194 H HN 0.292 nan 8.280 nan 0.000 0.515 195 L N 3.364 124.554 121.223 -0.056 0.000 2.349 195 L HA 0.386 4.757 4.340 0.052 0.000 0.278 195 L C -1.590 175.227 176.870 -0.089 0.000 0.996 195 L CA -0.419 54.414 54.840 -0.013 0.000 0.825 195 L CB 0.595 42.634 42.059 -0.033 0.000 1.243 195 L HN 0.331 nan 8.230 nan 0.000 0.412 196 F N 5.370 125.398 119.950 0.131 0.000 2.411 196 F HA 0.635 5.193 4.527 0.051 0.000 0.352 196 F C 0.220 176.075 175.800 0.091 0.000 1.123 196 F CA -0.591 57.481 58.000 0.119 0.000 1.044 196 F CB 1.763 40.796 39.000 0.054 0.000 1.135 196 F HN 0.374 nan 8.300 nan 0.000 0.461 197 V N 1.665 121.700 119.914 0.202 0.000 2.864 197 V HA 0.580 4.731 4.120 0.052 0.000 0.314 197 V C 0.681 176.858 176.094 0.140 0.000 1.073 197 V CA -1.043 61.337 62.300 0.134 0.000 0.956 197 V CB 2.117 33.967 31.823 0.044 0.000 1.023 197 V HN 0.801 nan 8.190 nan 0.000 0.435 198 R N 0.586 121.156 120.500 0.117 0.000 2.090 198 R HA 0.113 4.484 4.340 0.052 0.000 0.228 198 R C 0.959 177.321 176.300 0.103 0.000 1.110 198 R CA 0.889 57.056 56.100 0.111 0.000 0.973 198 R CB -0.028 30.329 30.300 0.095 0.000 0.869 198 R HN 0.691 nan 8.270 nan 0.000 0.440 199 K N -0.280 120.179 120.400 0.097 0.000 3.862 199 K HA 0.107 4.458 4.320 0.052 0.000 0.243 199 K C 1.643 178.322 176.600 0.132 0.000 1.020 199 K CA 0.106 56.474 56.287 0.134 0.000 1.799 199 K CB -0.615 32.002 32.500 0.195 0.000 2.987 199 K HN 0.180 nan 8.250 nan 0.000 0.818 200 H N -0.668 118.424 119.070 0.036 0.000 2.582 200 H HA 0.471 5.058 4.556 0.052 0.000 0.269 200 H C -0.052 175.286 175.328 0.016 0.000 0.962 200 H CA 0.166 56.230 56.048 0.026 0.000 1.230 200 H CB 0.580 30.354 29.762 0.020 0.000 1.445 200 H HN 0.340 nan 8.280 nan 0.000 0.528 201 A N 1.296 123.782 122.820 -0.557 0.000 2.597 201 A HA 0.510 4.861 4.320 0.052 0.000 0.292 201 A C -2.946 174.448 177.584 -0.318 0.000 1.057 201 A CA -1.279 50.504 52.037 -0.424 0.000 0.674 201 A CB 1.616 20.300 19.000 -0.526 0.000 1.278 201 A HN 0.078 nan 8.150 nan 0.000 0.416 202 P HA 0.462 nan 4.420 nan 0.000 0.277 202 P C 0.155 177.350 177.300 -0.176 0.000 1.271 202 P CA -0.066 62.945 63.100 -0.148 0.000 0.795 202 P CB 0.333 31.959 31.700 -0.124 0.000 1.101 203 L N -1.751 119.373 121.223 -0.165 0.000 3.833 203 L HA -0.252 4.119 4.340 0.052 0.000 0.447 203 L C 1.648 178.516 176.870 -0.004 0.000 1.213 203 L CA 0.292 55.018 54.840 -0.190 0.000 0.801 203 L CB -1.444 40.242 42.059 -0.621 0.000 1.676 203 L HN 0.460 nan 8.230 nan 0.000 0.883 204 R N 0.187 120.702 120.500 0.024 0.000 2.241 204 R HA -0.131 4.240 4.340 0.052 0.000 0.224 204 R C 2.157 178.549 176.300 0.153 0.000 1.101 204 R CA 1.492 57.648 56.100 0.092 0.000 0.995 204 R CB -0.162 30.208 30.300 0.117 0.000 0.870 204 R HN 0.762 nan 8.270 nan 0.000 0.463 205 S N -0.681 115.138 115.700 0.200 0.000 2.558 205 S HA 0.087 4.588 4.470 0.052 0.000 0.217 205 S C 0.425 175.116 174.600 0.152 0.000 0.975 205 S CA -0.270 58.029 58.200 0.165 0.000 0.912 205 S CB 0.015 63.305 63.200 0.149 0.000 0.776 205 S HN -0.035 nan 8.310 nan 0.000 0.526 206 F N 3.002 122.930 119.950 -0.036 0.000 2.375 206 F HA 0.346 4.903 4.527 0.051 0.000 0.313 206 F C 1.038 176.782 175.800 -0.093 0.000 1.176 206 F CA -1.601 56.357 58.000 -0.069 0.000 1.142 206 F CB 0.205 39.147 39.000 -0.096 0.000 1.275 206 F HN 0.065 nan 8.300 nan 0.000 0.544 207 D N 2.114 122.497 120.400 -0.028 0.000 2.525 207 D HA -0.044 4.627 4.640 0.052 0.000 0.235 207 D C -1.719 174.573 176.300 -0.015 0.000 1.137 207 D CA -0.788 53.127 54.000 -0.142 0.000 0.868 207 D CB 1.334 41.866 40.800 -0.446 0.000 1.180 207 D HN 0.160 nan 8.370 nan 0.000 0.465 208 P HA -0.210 nan 4.420 nan 0.000 0.217 208 P C 1.627 178.940 177.300 0.022 0.000 1.151 208 P CA 1.336 64.452 63.100 0.026 0.000 0.849 208 P CB -0.019 31.693 31.700 0.019 0.000 0.787 209 M N -1.368 118.237 119.600 0.008 0.000 2.080 209 M HA -0.188 4.323 4.480 0.052 0.000 0.260 209 M C 1.906 178.217 176.300 0.017 0.000 1.068 209 M CA 2.011 57.322 55.300 0.018 0.000 1.109 209 M CB -0.579 32.040 32.600 0.031 0.000 1.342 209 M HN -0.150 nan 8.290 nan 0.000 0.405 210 I N 0.053 120.637 120.570 0.025 0.000 2.142 210 I HA -0.302 3.899 4.170 0.052 0.000 0.240 210 I C 2.672 178.772 176.117 -0.029 0.000 1.078 210 I CA 1.814 63.123 61.300 0.016 0.000 1.343 210 I CB -0.462 37.586 38.000 0.080 0.000 1.046 210 I HN 0.501 nan 8.210 nan 0.000 0.405 211 S N 0.098 115.784 115.700 -0.024 0.000 2.387 211 S HA -0.129 4.372 4.470 0.052 0.000 0.226 211 S C 1.755 176.333 174.600 -0.037 0.000 1.026 211 S CA 0.753 58.916 58.200 -0.062 0.000 0.972 211 S CB -0.472 62.693 63.200 -0.058 0.000 0.814 211 S HN 0.446 nan 8.310 nan 0.000 0.477 212 E N 1.136 121.336 120.200 0.001 0.000 2.058 212 E HA -0.120 4.261 4.350 0.052 0.000 0.194 212 E C 2.110 178.706 176.600 -0.008 0.000 0.997 212 E CA 1.818 58.224 56.400 0.009 0.000 0.801 212 E CB -0.538 29.174 29.700 0.021 0.000 0.746 212 E HN 0.601 nan 8.360 nan 0.000 0.450 213 T N 1.377 115.923 114.554 -0.013 0.000 2.821 213 T HA -0.117 4.264 4.350 0.052 0.000 0.267 213 T C 1.786 176.468 174.700 -0.030 0.000 1.046 213 T CA 0.636 62.724 62.100 -0.019 0.000 1.139 213 T CB -0.174 68.681 68.868 -0.022 0.000 0.871 213 T HN 0.008 nan 8.240 nan 0.000 0.454 214 L N 1.358 122.552 121.223 -0.048 0.000 2.083 214 L HA 0.018 4.389 4.340 0.052 0.000 0.209 214 L C 2.383 179.222 176.870 -0.052 0.000 1.083 214 L CA 1.338 56.143 54.840 -0.058 0.000 0.752 214 L CB -0.697 41.304 42.059 -0.096 0.000 0.899 214 L HN 0.070 nan 8.230 nan 0.000 0.433 215 V N -0.691 119.191 119.914 -0.053 0.000 2.594 215 V HA -0.260 3.891 4.120 0.052 0.000 0.253 215 V C 2.497 178.570 176.094 -0.035 0.000 1.069 215 V CA 1.719 63.989 62.300 -0.050 0.000 1.082 215 V CB -0.456 31.340 31.823 -0.044 0.000 0.680 215 V HN 0.500 nan 8.190 nan 0.000 0.469 216 E N -0.418 119.769 120.200 -0.022 0.000 2.072 216 E HA -0.141 4.240 4.350 0.052 0.000 0.190 216 E C 2.280 178.876 176.600 -0.005 0.000 0.982 216 E CA 1.193 57.586 56.400 -0.011 0.000 0.803 216 E CB 0.003 29.701 29.700 -0.004 0.000 0.755 216 E HN 0.410 nan 8.360 nan 0.000 0.453 217 V N 0.992 120.904 119.914 -0.003 0.000 2.295 217 V HA -0.296 3.855 4.120 0.052 0.000 0.246 217 V C 2.310 178.403 176.094 -0.002 0.000 1.049 217 V CA 1.665 63.974 62.300 0.014 0.000 1.024 217 V CB -0.336 31.498 31.823 0.019 0.000 0.648 217 V HN 0.341 nan 8.190 nan 0.000 0.447 218 M N 0.073 119.657 119.600 -0.026 0.000 2.080 218 M HA -0.217 4.294 4.480 0.052 0.000 0.260 218 M C 2.002 178.267 176.300 -0.058 0.000 1.068 218 M CA 2.004 57.273 55.300 -0.052 0.000 1.109 218 M CB -0.583 31.974 32.600 -0.072 0.000 1.342 218 M HN 0.347 nan 8.290 nan 0.000 0.405 219 N N 0.231 118.901 118.700 -0.049 0.000 2.364 219 N HA -0.061 4.710 4.740 0.052 0.000 0.183 219 N C 1.394 176.887 175.510 -0.029 0.000 1.022 219 N CA 1.421 54.442 53.050 -0.048 0.000 0.883 219 N CB -0.251 38.214 38.487 -0.037 0.000 0.965 219 N HN 0.374 nan 8.380 nan 0.000 0.438 220 A N 0.704 123.519 122.820 -0.009 0.000 1.924 220 A HA 0.021 4.372 4.320 0.052 0.000 0.211 220 A C 1.384 178.978 177.584 0.017 0.000 1.198 220 A CA 0.755 52.801 52.037 0.016 0.000 0.657 220 A CB 0.077 19.102 19.000 0.041 0.000 0.852 220 A HN 0.405 nan 8.150 nan 0.000 0.454 221 E N -0.893 119.308 120.200 0.001 0.000 2.660 221 E HA 0.438 4.819 4.350 0.052 0.000 0.216 221 E C 0.618 177.182 176.600 -0.059 0.000 0.986 221 E CA 0.042 56.429 56.400 -0.021 0.000 1.037 221 E CB -0.022 29.673 29.700 -0.007 0.000 1.041 221 E HN 0.847 nan 8.360 nan 0.000 0.480 222 G N 2.936 111.692 108.800 -0.073 0.000 2.756 222 G HA2 -0.182 3.809 3.960 0.052 0.000 0.678 222 G HA3 -0.182 3.809 3.960 0.052 0.000 0.678 222 G C -2.790 172.045 174.900 -0.108 0.000 1.349 222 G CA -0.603 44.431 45.100 -0.110 0.000 0.847 222 G HN 0.072 nan 8.290 nan 0.000 0.548 223 P HA 0.128 nan 4.420 nan 0.000 0.268 223 P C -0.085 177.103 177.300 -0.185 0.000 1.208 223 P CA 0.019 63.027 63.100 -0.154 0.000 0.777 223 P CB 0.585 32.209 31.700 -0.126 0.000 0.875 224 Q N 1.587 121.229 119.800 -0.263 0.000 2.262 224 Q HA 0.124 4.495 4.340 0.052 0.000 0.272 224 Q C -0.709 175.080 176.000 -0.351 0.000 1.076 224 Q CA -0.361 55.255 55.803 -0.312 0.000 0.905 224 Q CB 0.041 28.552 28.738 -0.378 0.000 1.182 224 Q HN 0.316 nan 8.270 nan 0.000 0.390 225 L N 5.822 126.845 121.223 -0.332 0.000 2.312 225 L HA 0.320 4.691 4.340 0.052 0.000 0.281 225 L C -1.184 175.443 176.870 -0.406 0.000 1.070 225 L CA 0.006 54.679 54.840 -0.278 0.000 0.805 225 L CB 1.084 43.044 42.059 -0.165 0.000 1.174 225 L HN 0.646 nan 8.230 nan 0.000 0.434 226 H N 3.204 122.129 119.070 -0.241 0.000 2.609 226 H HA 0.436 5.023 4.556 0.051 0.000 0.344 226 H C -0.507 174.796 175.328 -0.042 0.000 1.040 226 H CA -0.433 55.511 56.048 -0.173 0.000 1.216 226 H CB 1.618 31.176 29.762 -0.340 0.000 1.529 226 H HN 0.741 nan 8.280 nan 0.000 0.519 227 T N -0.449 114.174 114.554 0.115 0.000 2.937 227 T HA 0.161 4.542 4.350 0.052 0.000 0.283 227 T C 0.570 175.348 174.700 0.130 0.000 1.012 227 T CA -0.952 61.208 62.100 0.100 0.000 0.997 227 T CB 0.950 69.857 68.868 0.066 0.000 1.136 227 T HN 0.580 nan 8.240 nan 0.000 0.551 228 N N -0.304 118.467 118.700 0.117 0.000 2.727 228 N HA -0.138 4.633 4.740 0.052 0.000 0.249 228 N C -0.421 175.164 175.510 0.125 0.000 1.048 228 N CA 0.894 54.011 53.050 0.110 0.000 0.714 228 N CB -1.526 37.018 38.487 0.094 0.000 0.959 228 N HN 1.100 nan 8.380 nan 0.000 0.544 229 A N 0.553 123.467 122.820 0.155 0.000 2.394 229 A HA 0.536 4.887 4.320 0.052 0.000 0.333 229 A C 0.180 177.847 177.584 0.138 0.000 1.397 229 A CA -0.573 51.576 52.037 0.187 0.000 0.884 229 A CB 0.414 19.628 19.000 0.358 0.000 1.147 229 A HN 0.201 nan 8.150 nan 0.000 0.505 230 I N 4.050 124.673 120.570 0.088 0.000 2.304 230 I HA 0.285 4.486 4.170 0.052 0.000 0.291 230 I C -2.317 173.822 176.117 0.038 0.000 1.018 230 I CA -2.711 58.627 61.300 0.063 0.000 1.260 230 I CB 0.776 38.804 38.000 0.046 0.000 1.390 230 I HN 0.321 nan 8.210 nan 0.000 0.475 231 P HA 0.119 nan 4.420 nan 0.000 0.268 231 P C 0.206 177.518 177.300 0.020 0.000 1.204 231 P CA -0.064 63.055 63.100 0.031 0.000 0.768 231 P CB 1.646 33.427 31.700 0.134 0.000 0.842 232 K N 2.452 122.859 120.400 0.011 0.000 2.325 232 K HA 0.408 4.759 4.320 0.052 0.000 0.203 232 K C 0.041 176.652 176.600 0.018 0.000 1.128 232 K CA 0.334 56.625 56.287 0.007 0.000 0.931 232 K CB 0.606 33.107 32.500 0.002 0.000 1.125 232 K HN 0.544 nan 8.250 nan 0.000 0.487 233 A N 0.345 123.185 122.820 0.034 0.000 2.599 233 A HA 0.516 4.867 4.320 0.052 0.000 0.294 233 A C -1.768 175.869 177.584 0.088 0.000 1.055 233 A CA -0.722 51.350 52.037 0.059 0.000 0.683 233 A CB 1.825 20.850 19.000 0.041 0.000 1.278 233 A HN -0.062 nan 8.150 nan 0.000 0.412 234 V N 1.181 121.186 119.914 0.152 0.000 2.448 234 V HA 0.541 4.692 4.120 0.052 0.000 0.295 234 V C -0.458 175.779 176.094 0.238 0.000 1.025 234 V CA -0.594 61.814 62.300 0.180 0.000 0.859 234 V CB 1.553 33.544 31.823 0.280 0.000 0.988 234 V HN 0.719 nan 8.190 nan 0.000 0.431 235 V N 5.067 125.041 119.914 0.101 0.000 2.347 235 V HA 0.356 4.507 4.120 0.052 0.000 0.280 235 V C 0.247 176.267 176.094 -0.124 0.000 1.021 235 V CA -0.779 61.544 62.300 0.037 0.000 0.847 235 V CB 1.467 33.294 31.823 0.006 0.000 0.990 235 V HN 0.858 nan 8.190 nan 0.000 0.444 236 K N 4.481 124.673 120.400 -0.348 0.000 2.298 236 K HA 0.298 4.649 4.320 0.052 0.000 0.280 236 K C 0.090 176.547 176.600 -0.239 0.000 1.032 236 K CA -0.136 55.856 56.287 -0.490 0.000 0.958 236 K CB 0.595 32.588 32.500 -0.844 0.000 0.978 236 K HN 0.773 nan 8.250 nan 0.000 0.472 237 N N 0.287 118.881 118.700 -0.176 0.000 2.478 237 N HA 0.113 4.884 4.740 0.052 0.000 0.275 237 N C 0.919 176.371 175.510 -0.096 0.000 1.221 237 N CA -0.448 52.536 53.050 -0.109 0.000 0.979 237 N CB 1.074 39.510 38.487 -0.085 0.000 1.202 237 N HN 0.631 nan 8.380 nan 0.000 0.564 238 T N -1.841 112.673 114.554 -0.066 0.000 2.684 238 T HA -0.223 4.158 4.350 0.052 0.000 0.267 238 T C 1.083 175.751 174.700 -0.053 0.000 1.036 238 T CA 1.705 63.774 62.100 -0.053 0.000 1.148 238 T CB -0.597 68.248 68.868 -0.038 0.000 0.863 238 T HN 0.705 nan 8.240 nan 0.000 0.436 239 D N 1.388 121.757 120.400 -0.052 0.000 2.371 239 D HA 0.215 4.886 4.640 0.052 0.000 0.221 239 D C 1.680 177.943 176.300 -0.060 0.000 0.986 239 D CA 0.850 54.821 54.000 -0.049 0.000 0.899 239 D CB -0.815 39.960 40.800 -0.043 0.000 0.902 239 D HN 0.703 nan 8.370 nan 0.000 0.530 240 G N -0.398 108.354 108.800 -0.080 0.000 2.213 240 G HA2 -0.264 3.727 3.960 0.052 0.000 0.226 240 G HA3 -0.264 3.727 3.960 0.052 0.000 0.226 240 G C 0.513 175.348 174.900 -0.108 0.000 0.992 240 G CA 0.276 45.319 45.100 -0.096 0.000 0.632 240 G HN 0.797 nan 8.290 nan 0.000 0.511 241 S N 0.050 115.693 115.700 -0.094 0.000 2.617 241 S HA 0.757 5.258 4.470 0.052 0.000 0.259 241 S C 0.256 174.782 174.600 -0.123 0.000 1.301 241 S CA -0.265 57.879 58.200 -0.092 0.000 0.984 241 S CB 1.390 64.549 63.200 -0.069 0.000 0.954 241 S HN 0.799 nan 8.310 nan 0.000 0.572 242 L N 0.237 121.393 121.223 -0.112 0.000 2.354 242 L HA 0.547 4.918 4.340 0.052 0.000 0.269 242 L C -0.450 176.362 176.870 -0.097 0.000 1.005 242 L CA -0.722 54.045 54.840 -0.122 0.000 0.819 242 L CB 2.350 44.346 42.059 -0.105 0.000 1.311 242 L HN 0.665 nan 8.230 nan 0.000 0.423 243 T N 2.964 117.467 114.554 -0.085 0.000 2.786 243 T HA 0.425 4.806 4.350 0.052 0.000 0.283 243 T C -0.622 174.025 174.700 -0.089 0.000 0.992 243 T CA -0.363 61.687 62.100 -0.085 0.000 0.954 243 T CB 1.472 70.302 68.868 -0.064 0.000 0.934 243 T HN 0.269 nan 8.240 nan 0.000 0.440 244 L N 4.110 125.241 121.223 -0.154 0.000 2.290 244 L HA 0.474 4.845 4.340 0.052 0.000 0.284 244 L C -0.108 176.659 176.870 -0.172 0.000 1.078 244 L CA 0.105 54.830 54.840 -0.192 0.000 0.815 244 L CB 0.376 42.192 42.059 -0.405 0.000 1.162 244 L HN 0.566 nan 8.230 nan 0.000 0.435 245 E N 5.666 125.806 120.200 -0.099 0.000 2.179 245 E HA 0.481 4.862 4.350 0.052 0.000 0.275 245 E C -1.062 175.494 176.600 -0.073 0.000 0.945 245 E CA -0.669 55.688 56.400 -0.073 0.000 0.792 245 E CB 1.858 31.541 29.700 -0.029 0.000 1.125 245 E HN 0.570 nan 8.360 nan 0.000 0.397 246 L N 1.881 123.067 121.223 -0.063 0.000 2.352 246 L HA 0.265 4.636 4.340 0.052 0.000 0.269 246 L C 1.414 178.282 176.870 -0.004 0.000 1.034 246 L CA -0.497 54.322 54.840 -0.035 0.000 0.806 246 L CB 1.046 43.096 42.059 -0.014 0.000 1.244 246 L HN 0.662 nan 8.230 nan 0.000 0.447 247 E N 0.538 120.744 120.200 0.010 0.000 2.204 247 E HA -0.216 4.165 4.350 0.052 0.000 0.195 247 E C 0.689 177.301 176.600 0.019 0.000 0.990 247 E CA 1.472 57.881 56.400 0.015 0.000 0.821 247 E CB 0.187 29.898 29.700 0.019 0.000 0.750 247 E HN 0.740 nan 8.360 nan 0.000 0.477 248 D N -1.918 118.498 120.400 0.028 0.000 2.340 248 D HA 0.052 4.723 4.640 0.052 0.000 0.220 248 D C 1.192 177.508 176.300 0.026 0.000 1.039 248 D CA 0.734 54.752 54.000 0.030 0.000 0.866 248 D CB 0.562 41.388 40.800 0.043 0.000 0.913 248 D HN 0.188 nan 8.370 nan 0.000 0.523 249 G N -0.270 108.542 108.800 0.019 0.000 2.253 249 G HA2 -0.257 3.734 3.960 0.052 0.000 0.209 249 G HA3 -0.257 3.734 3.960 0.052 0.000 0.209 249 G C 0.379 175.287 174.900 0.013 0.000 0.997 249 G CA -0.396 44.712 45.100 0.014 0.000 0.640 249 G HN 0.360 nan 8.290 nan 0.000 0.496 250 R N 1.073 121.586 120.500 0.022 0.000 2.641 250 R HA 0.582 4.953 4.340 0.052 0.000 0.269 250 R C 0.381 176.676 176.300 -0.008 0.000 1.074 250 R CA 0.833 56.948 56.100 0.024 0.000 1.133 250 R CB 0.981 31.315 30.300 0.058 0.000 1.029 250 R HN 0.585 nan 8.270 nan 0.000 0.488 251 S N 0.233 115.920 115.700 -0.020 0.000 2.596 251 S HA 0.552 5.053 4.470 0.052 0.000 0.270 251 S C -1.393 173.166 174.600 -0.068 0.000 1.155 251 S CA -1.078 57.083 58.200 -0.066 0.000 0.827 251 S CB 2.480 65.649 63.200 -0.052 0.000 1.130 251 S HN 0.536 nan 8.310 nan 0.000 0.467 252 E N -0.076 120.055 120.200 -0.115 0.000 2.321 252 E HA 0.587 4.968 4.350 0.052 0.000 0.278 252 E C -1.624 174.903 176.600 -0.121 0.000 0.902 252 E CA -0.239 56.093 56.400 -0.113 0.000 0.758 252 E CB 2.237 31.871 29.700 -0.110 0.000 1.213 252 E HN 0.707 nan 8.360 nan 0.000 0.426 253 T N 2.705 117.206 114.554 -0.089 0.000 2.795 253 T HA 0.648 5.029 4.350 0.052 0.000 0.282 253 T C -0.426 174.239 174.700 -0.059 0.000 0.980 253 T CA -0.469 61.587 62.100 -0.072 0.000 1.012 253 T CB 0.761 69.600 68.868 -0.049 0.000 0.936 253 T HN 0.428 nan 8.240 nan 0.000 0.457 254 V N 0.168 120.047 119.914 -0.057 0.000 3.167 254 V HA 0.616 4.767 4.120 0.052 0.000 0.310 254 V C -0.380 175.689 176.094 -0.043 0.000 1.207 254 V CA -0.888 61.395 62.300 -0.028 0.000 1.059 254 V CB 2.277 34.089 31.823 -0.017 0.000 1.079 254 V HN 0.675 nan 8.190 nan 0.000 0.446 255 D N -0.551 119.829 120.400 -0.033 0.000 2.392 255 D HA 0.225 4.896 4.640 0.052 0.000 0.206 255 D C 0.133 176.400 176.300 -0.054 0.000 1.046 255 D CA 0.963 54.933 54.000 -0.049 0.000 0.865 255 D CB 1.294 42.065 40.800 -0.049 0.000 0.969 255 D HN 0.639 nan 8.370 nan 0.000 0.509 256 C N 1.105 120.376 119.300 -0.048 0.000 2.783 256 C HA 0.703 5.194 4.460 0.052 0.000 0.312 256 C C -1.626 173.313 174.990 -0.085 0.000 1.182 256 C CA -0.792 58.193 59.018 -0.055 0.000 1.432 256 C CB 0.695 28.413 27.740 -0.037 0.000 1.933 256 C HN 0.222 nan 8.230 nan 0.000 0.473 257 L N 6.068 127.201 121.223 -0.150 0.000 2.410 257 L HA 0.776 5.147 4.340 0.052 0.000 0.270 257 L C -1.193 175.459 176.870 -0.363 0.000 0.983 257 L CA -0.428 54.239 54.840 -0.288 0.000 0.822 257 L CB 1.403 43.204 42.059 -0.430 0.000 1.285 257 L HN 0.714 nan 8.230 nan 0.000 0.409 258 I N 3.828 124.211 120.570 -0.312 0.000 2.406 258 I HA 0.270 4.471 4.170 0.052 0.000 0.290 258 I C -1.080 174.911 176.117 -0.210 0.000 0.999 258 I CA -0.301 60.879 61.300 -0.200 0.000 1.124 258 I CB 1.378 39.343 38.000 -0.058 0.000 1.289 258 I HN 0.609 nan 8.210 nan 0.000 0.441 259 W N 5.649 127.003 121.300 0.090 0.000 2.311 259 W HA 0.538 5.229 4.660 0.051 0.000 0.310 259 W C 0.281 176.828 176.519 0.046 0.000 1.274 259 W CA -0.549 56.840 57.345 0.075 0.000 1.215 259 W CB 1.160 30.691 29.460 0.118 0.000 1.227 259 W HN 0.511 nan 8.180 nan 0.000 0.523 260 A N 5.046 128.030 122.820 0.274 0.000 3.370 260 A HA 0.311 4.662 4.320 0.052 0.000 0.295 260 A C 0.016 177.691 177.584 0.152 0.000 1.030 260 A CA -0.478 51.656 52.037 0.162 0.000 0.883 260 A CB -0.652 18.413 19.000 0.108 0.000 1.191 260 A HN 0.789 nan 8.150 nan 0.000 0.507 261 I N -2.770 117.884 120.570 0.139 0.000 3.976 261 I HA 0.651 4.852 4.170 0.052 0.000 0.337 261 I C 0.596 176.752 176.117 0.064 0.000 1.359 261 I CA 0.152 61.514 61.300 0.104 0.000 1.098 261 I CB 0.538 38.588 38.000 0.083 0.000 1.027 261 I HN 0.609 nan 8.210 nan 0.000 0.394 262 G N 0.985 109.819 108.800 0.058 0.000 2.340 262 G HA2 0.127 4.118 3.960 0.052 0.000 0.527 262 G HA3 0.127 4.118 3.960 0.052 0.000 0.527 262 G C -1.257 173.657 174.900 0.024 0.000 1.381 262 G CA -1.091 44.040 45.100 0.051 0.000 1.001 262 G HN 0.244 nan 8.290 nan 0.000 0.626 263 R N -0.243 120.282 120.500 0.043 0.000 2.939 263 R HA 0.776 5.147 4.340 0.052 0.000 0.254 263 R C -0.456 175.875 176.300 0.052 0.000 1.123 263 R CA -0.713 55.410 56.100 0.037 0.000 1.020 263 R CB 2.059 32.393 30.300 0.057 0.000 1.206 263 R HN 0.853 nan 8.270 nan 0.000 0.491 264 E N 0.637 120.859 120.200 0.036 0.000 2.372 264 E HA 0.407 4.788 4.350 0.052 0.000 0.279 264 E C -2.899 173.697 176.600 -0.006 0.000 0.946 264 E CA -2.265 54.130 56.400 -0.008 0.000 0.769 264 E CB 2.499 32.166 29.700 -0.057 0.000 1.230 264 E HN 0.186 nan 8.360 nan 0.000 0.442 265 P HA 0.091 nan 4.420 nan 0.000 0.272 265 P C -0.609 176.692 177.300 0.002 0.000 1.223 265 P CA -0.294 62.807 63.100 0.001 0.000 0.784 265 P CB 0.909 32.571 31.700 -0.064 0.000 0.923 266 A N 2.518 125.364 122.820 0.043 0.000 3.173 266 A HA 0.240 4.591 4.320 0.052 0.000 0.304 266 A C 0.575 178.197 177.584 0.063 0.000 1.318 266 A CA -0.402 51.669 52.037 0.056 0.000 1.069 266 A CB -1.027 18.019 19.000 0.076 0.000 1.147 266 A HN 0.396 nan 8.150 nan 0.000 0.547 267 N N 0.601 119.329 118.700 0.046 0.000 2.205 267 N HA -0.031 4.740 4.740 0.052 0.000 0.201 267 N C 0.461 176.014 175.510 0.072 0.000 1.128 267 N CA 0.766 53.851 53.050 0.059 0.000 0.867 267 N CB 0.582 39.092 38.487 0.039 0.000 0.996 267 N HN 0.762 nan 8.380 nan 0.000 0.503 268 D N 0.153 120.596 120.400 0.071 0.000 2.144 268 D HA -0.044 4.627 4.640 0.052 0.000 0.207 268 D C 0.614 176.978 176.300 0.106 0.000 0.970 268 D CA 0.919 54.959 54.000 0.067 0.000 0.853 268 D CB -0.714 40.109 40.800 0.038 0.000 1.007 268 D HN -0.029 nan 8.370 nan 0.000 0.469 269 N N 0.661 119.455 118.700 0.156 0.000 2.484 269 N HA 0.157 4.928 4.740 0.052 0.000 0.245 269 N C 0.722 176.400 175.510 0.280 0.000 1.184 269 N CA 0.086 53.234 53.050 0.164 0.000 0.884 269 N CB 0.625 39.161 38.487 0.081 0.000 1.182 269 N HN 0.528 nan 8.380 nan 0.000 0.493 270 I N -3.484 117.229 120.570 0.238 0.000 4.082 270 I HA 0.219 4.420 4.170 0.052 0.000 0.337 270 I C 0.304 176.584 176.117 0.272 0.000 1.352 270 I CA -0.330 61.113 61.300 0.239 0.000 1.097 270 I CB -0.085 38.002 38.000 0.145 0.000 1.048 270 I HN -0.015 nan 8.210 nan 0.000 0.393 271 N N 1.789 120.612 118.700 0.205 0.000 2.780 271 N HA -0.152 4.619 4.740 0.052 0.000 0.247 271 N C 0.666 176.257 175.510 0.136 0.000 1.076 271 N CA -0.011 53.138 53.050 0.165 0.000 0.688 271 N CB -0.670 37.921 38.487 0.173 0.000 0.957 271 N HN 0.477 nan 8.380 nan 0.000 0.551 272 L N 0.151 121.420 121.223 0.077 0.000 2.191 272 L HA -0.182 4.189 4.340 0.052 0.000 0.212 272 L C 1.962 178.753 176.870 -0.132 0.000 1.103 272 L CA 1.460 56.249 54.840 -0.085 0.000 0.769 272 L CB -0.282 41.748 42.059 -0.047 0.000 0.908 272 L HN 0.378 nan 8.230 nan 0.000 0.438 273 E N 0.560 120.729 120.200 -0.052 0.000 2.077 273 E HA -0.204 4.177 4.350 0.052 0.000 0.193 273 E C 2.295 178.860 176.600 -0.058 0.000 0.989 273 E CA 1.359 57.731 56.400 -0.047 0.000 0.800 273 E CB -0.411 29.279 29.700 -0.015 0.000 0.746 273 E HN 0.446 nan 8.360 nan 0.000 0.452 274 A N 0.914 123.712 122.820 -0.038 0.000 1.972 274 A HA -0.048 4.303 4.320 0.052 0.000 0.219 274 A C 2.292 179.823 177.584 -0.087 0.000 1.169 274 A CA 1.802 53.823 52.037 -0.026 0.000 0.635 274 A CB -0.619 18.404 19.000 0.038 0.000 0.810 274 A HN 0.286 nan 8.150 nan 0.000 0.446 275 A N -2.240 120.444 122.820 -0.227 0.000 2.132 275 A HA 0.420 4.771 4.320 0.052 0.000 0.213 275 A C 1.840 179.273 177.584 -0.252 0.000 1.154 275 A CA 1.218 53.041 52.037 -0.356 0.000 0.753 275 A CB -0.668 17.773 19.000 -0.931 0.000 0.826 275 A HN 1.880 nan 8.150 nan 0.000 0.469 276 G N -1.170 107.517 108.800 -0.188 0.000 2.136 276 G HA2 -0.182 3.809 3.960 0.052 0.000 0.242 276 G HA3 -0.182 3.809 3.960 0.052 0.000 0.242 276 G C 0.129 174.949 174.900 -0.133 0.000 0.989 276 G CA 0.160 45.183 45.100 -0.128 0.000 0.682 276 G HN 0.750 nan 8.290 nan 0.000 0.522 277 V N 1.441 121.248 119.914 -0.178 0.000 2.583 277 V HA 0.458 4.609 4.120 0.052 0.000 0.287 277 V C 0.888 176.933 176.094 -0.082 0.000 1.051 277 V CA 0.346 62.561 62.300 -0.142 0.000 1.010 277 V CB 1.428 33.139 31.823 -0.188 0.000 0.988 277 V HN 0.607 nan 8.190 nan 0.000 0.478 278 K N 2.731 123.101 120.400 -0.050 0.000 2.130 278 K HA 0.689 5.040 4.320 0.052 0.000 0.268 278 K C -0.173 176.422 176.600 -0.007 0.000 0.983 278 K CA -0.540 55.731 56.287 -0.028 0.000 0.893 278 K CB 1.487 33.974 32.500 -0.021 0.000 1.066 278 K HN 0.672 nan 8.250 nan 0.000 0.450 279 T N -0.471 114.082 114.554 -0.003 0.000 2.952 279 T HA 0.298 4.679 4.350 0.052 0.000 0.286 279 T C 0.091 174.802 174.700 0.018 0.000 1.024 279 T CA -1.009 61.099 62.100 0.015 0.000 1.029 279 T CB 0.959 69.827 68.868 -0.000 0.000 1.094 279 T HN 0.807 nan 8.240 nan 0.000 0.515 280 N N 0.050 118.774 118.700 0.040 0.000 2.495 280 N HA 0.202 4.973 4.740 0.052 0.000 0.294 280 N C 0.753 176.271 175.510 0.014 0.000 1.276 280 N CA -0.782 52.291 53.050 0.040 0.000 0.973 280 N CB -0.018 38.518 38.487 0.081 0.000 1.143 280 N HN 0.772 nan 8.380 nan 0.000 0.589 281 E N -0.737 119.474 120.200 0.019 0.000 2.204 281 E HA -0.133 4.248 4.350 0.052 0.000 0.195 281 E C 0.508 177.094 176.600 -0.024 0.000 0.990 281 E CA 1.136 57.536 56.400 -0.000 0.000 0.821 281 E CB -0.152 29.553 29.700 0.010 0.000 0.750 281 E HN 0.527 nan 8.360 nan 0.000 0.477 282 K N -0.671 119.714 120.400 -0.026 0.000 2.374 282 K HA 0.166 4.517 4.320 0.052 0.000 0.196 282 K C 0.956 177.369 176.600 -0.311 0.000 1.023 282 K CA 0.542 56.760 56.287 -0.116 0.000 1.103 282 K CB 0.927 33.416 32.500 -0.017 0.000 0.848 282 K HN 0.199 nan 8.250 nan 0.000 0.528 283 G N -0.084 108.585 108.800 -0.219 0.000 2.175 283 G HA2 -0.287 3.704 3.960 0.052 0.000 0.244 283 G HA3 -0.287 3.704 3.960 0.052 0.000 0.244 283 G C -0.453 174.297 174.900 -0.251 0.000 0.982 283 G CA -0.376 44.587 45.100 -0.230 0.000 0.641 283 G HN 0.201 nan 8.290 nan 0.000 0.527 284 Y N 0.500 120.802 120.300 0.004 0.000 2.346 284 Y HA 0.565 5.145 4.550 0.051 0.000 0.330 284 Y C 1.557 177.459 175.900 0.003 0.000 1.178 284 Y CA -0.877 57.225 58.100 0.004 0.000 1.331 284 Y CB 0.548 39.005 38.460 -0.005 0.000 1.253 284 Y HN 0.146 nan 8.280 nan 0.000 0.529 285 I N 3.593 124.274 120.570 0.185 0.000 2.533 285 I HA 0.024 4.225 4.170 0.052 0.000 0.284 285 I C -0.403 175.770 176.117 0.093 0.000 1.109 285 I CA -0.250 61.113 61.300 0.105 0.000 1.412 285 I CB 0.204 38.260 38.000 0.092 0.000 1.396 285 I HN 0.217 nan 8.210 nan 0.000 0.543 286 V N 7.818 127.768 119.914 0.060 0.000 2.555 286 V HA 0.234 4.385 4.120 0.052 0.000 0.286 286 V C 0.282 176.394 176.094 0.030 0.000 1.044 286 V CA -0.269 62.054 62.300 0.038 0.000 1.026 286 V CB 1.060 32.898 31.823 0.025 0.000 0.981 286 V HN 0.583 nan 8.190 nan 0.000 0.480 287 V N 1.296 121.222 119.914 0.019 0.000 3.078 287 V HA 0.784 4.935 4.120 0.052 0.000 0.311 287 V C -0.660 175.445 176.094 0.019 0.000 1.138 287 V CA -1.035 61.288 62.300 0.038 0.000 1.007 287 V CB 2.132 33.992 31.823 0.061 0.000 1.045 287 V HN 0.782 nan 8.190 nan 0.000 0.432 288 D N 0.978 121.406 120.400 0.047 0.000 2.511 288 D HA 0.224 4.895 4.640 0.052 0.000 0.276 288 D C 1.075 177.362 176.300 -0.022 0.000 1.220 288 D CA -0.386 53.626 54.000 0.020 0.000 1.077 288 D CB 0.781 41.627 40.800 0.076 0.000 1.126 288 D HN 0.705 nan 8.370 nan 0.000 0.583 289 K N -1.122 119.198 120.400 -0.133 0.000 2.144 289 K HA -0.241 4.110 4.320 0.052 0.000 0.209 289 K C 0.899 177.251 176.600 -0.413 0.000 1.047 289 K CA 1.457 57.544 56.287 -0.334 0.000 0.927 289 K CB -0.281 31.845 32.500 -0.624 0.000 0.716 289 K HN 0.460 nan 8.250 nan 0.000 0.454 290 Y N 0.613 120.953 120.300 0.066 0.000 2.493 290 Y HA 0.115 4.695 4.550 0.050 0.000 0.275 290 Y C 0.275 176.247 175.900 0.119 0.000 1.183 290 Y CA -0.193 57.957 58.100 0.082 0.000 1.258 290 Y CB 0.563 39.045 38.460 0.036 0.000 1.108 290 Y HN 0.094 nan 8.280 nan 0.000 0.521 291 Q N -1.330 118.590 119.800 0.200 0.000 2.416 291 Q HA -0.239 4.132 4.340 0.052 0.000 0.235 291 Q C -0.919 175.266 176.000 0.309 0.000 0.773 291 Q CA 0.553 56.489 55.803 0.222 0.000 1.286 291 Q CB -2.309 26.558 28.738 0.215 0.000 1.556 291 Q HN 0.487 nan 8.270 nan 0.000 0.650 292 N N 1.723 120.609 118.700 0.310 0.000 2.513 292 N HA 0.146 4.917 4.740 0.052 0.000 0.268 292 N C 0.941 176.524 175.510 0.121 0.000 1.180 292 N CA 0.881 54.096 53.050 0.274 0.000 0.948 292 N CB 0.977 39.598 38.487 0.223 0.000 1.083 292 N HN 0.414 nan 8.380 nan 0.000 0.455 293 T N -1.028 113.545 114.554 0.030 0.000 2.900 293 T HA 0.054 4.435 4.350 0.052 0.000 0.326 293 T C 1.394 176.085 174.700 -0.016 0.000 1.145 293 T CA -0.431 61.669 62.100 0.000 0.000 0.963 293 T CB 0.268 69.112 68.868 -0.041 0.000 1.512 293 T HN 0.566 nan 8.240 nan 0.000 0.552 294 N N -0.229 118.452 118.700 -0.032 0.000 2.446 294 N HA -0.015 4.756 4.740 0.052 0.000 0.179 294 N C 0.205 175.683 175.510 -0.054 0.000 1.054 294 N CA 0.176 53.206 53.050 -0.032 0.000 0.905 294 N CB -0.202 38.266 38.487 -0.032 0.000 0.973 294 N HN 0.402 nan 8.380 nan 0.000 0.448 295 I N 2.048 122.566 120.570 -0.086 0.000 2.440 295 I HA 0.192 4.393 4.170 0.052 0.000 0.294 295 I C 0.023 176.070 176.117 -0.116 0.000 0.995 295 I CA -1.014 60.225 61.300 -0.101 0.000 1.306 295 I CB 1.234 39.153 38.000 -0.134 0.000 1.407 295 I HN -0.069 nan 8.210 nan 0.000 0.501 296 E N 3.220 123.367 120.200 -0.088 0.000 2.324 296 E HA 0.464 4.846 4.350 0.052 0.000 0.271 296 E C 0.937 177.464 176.600 -0.122 0.000 1.028 296 E CA 0.451 56.806 56.400 -0.075 0.000 0.890 296 E CB 0.269 29.948 29.700 -0.035 0.000 1.004 296 E HN 0.821 nan 8.360 nan 0.000 0.431 297 G N 2.530 111.213 108.800 -0.195 0.000 2.179 297 G HA2 -0.228 3.763 3.960 0.052 0.000 0.220 297 G HA3 -0.228 3.763 3.960 0.052 0.000 0.220 297 G C 0.098 174.751 174.900 -0.411 0.000 0.990 297 G CA -0.357 44.630 45.100 -0.189 0.000 0.646 297 G HN 0.438 nan 8.290 nan 0.000 0.517 298 I N 0.395 120.564 120.570 -0.668 0.000 2.533 298 I HA 0.620 4.821 4.170 0.052 0.000 0.290 298 I C -0.491 175.199 176.117 -0.712 0.000 1.056 298 I CA -1.263 59.742 61.300 -0.492 0.000 1.057 298 I CB 1.732 39.626 38.000 -0.177 0.000 1.240 298 I HN 0.062 nan 8.210 nan 0.000 0.423 299 Y N 3.881 124.285 120.300 0.173 0.000 2.605 299 Y HA 0.851 5.432 4.550 0.052 0.000 0.343 299 Y C -0.028 175.954 175.900 0.137 0.000 1.036 299 Y CA -1.133 57.059 58.100 0.152 0.000 1.065 299 Y CB 1.880 40.449 38.460 0.182 0.000 1.288 299 Y HN 0.525 nan 8.280 nan 0.000 0.481 300 A N 1.006 123.985 122.820 0.264 0.000 2.449 300 A HA 0.882 5.233 4.320 0.052 0.000 0.302 300 A C -1.378 176.309 177.584 0.171 0.000 1.048 300 A CA -0.692 51.458 52.037 0.189 0.000 0.708 300 A CB 1.362 20.443 19.000 0.134 0.000 1.274 300 A HN 1.144 nan 8.150 nan 0.000 0.410 301 V N -0.664 119.335 119.914 0.143 0.000 3.007 301 V HA 1.024 5.175 4.120 0.052 0.000 0.311 301 V C 0.218 176.370 176.094 0.097 0.000 1.120 301 V CA 0.274 62.650 62.300 0.128 0.000 0.980 301 V CB 0.999 32.899 31.823 0.128 0.000 1.033 301 V HN 2.898 nan 8.190 nan 0.000 0.429 302 G N 2.791 111.647 108.800 0.093 0.000 2.447 302 G HA2 -0.090 3.901 3.960 0.052 0.000 0.220 302 G HA3 -0.090 3.901 3.960 0.052 0.000 0.220 302 G C -0.218 174.714 174.900 0.054 0.000 1.261 302 G CA 0.293 45.435 45.100 0.069 0.000 1.000 302 G HN 0.905 nan 8.290 nan 0.000 0.515 303 D N 0.870 121.302 120.400 0.053 0.000 2.218 303 D HA -0.075 4.597 4.640 0.052 0.000 0.204 303 D C 2.166 178.542 176.300 0.127 0.000 0.976 303 D CA 1.575 55.611 54.000 0.061 0.000 0.853 303 D CB -0.149 40.691 40.800 0.067 0.000 0.939 303 D HN 0.540 nan 8.370 nan 0.000 0.481 304 N N 0.095 118.877 118.700 0.137 0.000 2.515 304 N HA -0.081 4.690 4.740 0.052 0.000 0.191 304 N C 0.929 176.594 175.510 0.259 0.000 1.182 304 N CA 0.908 54.082 53.050 0.207 0.000 0.879 304 N CB -0.450 38.114 38.487 0.128 0.000 0.984 304 N HN 0.193 nan 8.380 nan 0.000 0.453 305 T N -5.980 108.652 114.554 0.130 0.000 3.010 305 T HA 0.417 4.798 4.350 0.052 0.000 0.257 305 T C 1.338 175.904 174.700 -0.224 0.000 1.020 305 T CA 0.290 62.416 62.100 0.044 0.000 0.938 305 T CB -0.000 68.868 68.868 0.001 0.000 1.049 305 T HN 0.276 nan 8.240 nan 0.000 0.522 306 G N 1.414 109.861 108.800 -0.589 0.000 2.199 306 G HA2 -0.091 3.900 3.960 0.052 0.000 0.254 306 G HA3 -0.091 3.900 3.960 0.052 0.000 0.254 306 G C 0.536 175.111 174.900 -0.542 0.000 0.982 306 G CA -0.024 44.363 45.100 -1.189 0.000 0.632 306 G HN 1.160 nan 8.290 nan 0.000 0.529 307 A N -0.353 122.266 122.820 -0.335 0.000 2.325 307 A HA 0.658 5.009 4.320 0.052 0.000 0.260 307 A C 1.142 178.644 177.584 -0.136 0.000 1.133 307 A CA 0.577 52.454 52.037 -0.266 0.000 0.801 307 A CB 0.383 19.220 19.000 -0.273 0.000 1.092 307 A HN 1.580 nan 8.150 nan 0.000 0.504 308 V N 0.342 120.233 119.914 -0.039 0.000 2.529 308 V HA 0.062 4.213 4.120 0.052 0.000 0.292 308 V C 0.405 176.503 176.094 0.007 0.000 1.028 308 V CA 0.234 62.535 62.300 0.001 0.000 1.074 308 V CB 0.087 31.945 31.823 0.057 0.000 0.958 308 V HN 0.815 nan 8.190 nan 0.000 0.481 309 E N 7.474 127.652 120.200 -0.036 0.000 1.775 309 E HA 0.334 4.715 4.350 0.052 0.000 0.266 309 E C -0.827 175.741 176.600 -0.055 0.000 1.191 309 E CA 0.109 56.485 56.400 -0.039 0.000 1.048 309 E CB 0.126 29.794 29.700 -0.052 0.000 1.081 309 E HN 0.534 nan 8.360 nan 0.000 0.434 310 L N 0.993 122.209 121.223 -0.011 0.000 2.455 310 L HA 0.214 4.585 4.340 0.052 0.000 0.264 310 L C 1.308 178.188 176.870 0.017 0.000 0.968 310 L CA -0.643 54.194 54.840 -0.004 0.000 0.827 310 L CB 2.037 44.103 42.059 0.012 0.000 1.317 310 L HN 0.201 nan 8.230 nan 0.000 0.407 311 T N 1.206 115.772 114.554 0.020 0.000 2.721 311 T HA -0.109 4.272 4.350 0.052 0.000 0.268 311 T C -1.121 173.594 174.700 0.025 0.000 1.038 311 T CA 1.927 64.041 62.100 0.023 0.000 1.145 311 T CB -0.434 68.451 68.868 0.029 0.000 0.858 311 T HN 0.459 nan 8.240 nan 0.000 0.459 312 P HA 0.075 nan 4.420 nan 0.000 0.220 312 P C 1.549 178.845 177.300 -0.007 0.000 1.152 312 P CA 0.360 63.468 63.100 0.014 0.000 0.812 312 P CB -0.006 31.705 31.700 0.018 0.000 0.792 313 V N 0.326 120.239 119.914 -0.001 0.000 2.307 313 V HA -0.230 3.921 4.120 0.052 0.000 0.245 313 V C 2.414 178.515 176.094 0.011 0.000 1.045 313 V CA 2.284 64.574 62.300 -0.017 0.000 1.024 313 V CB -1.683 30.169 31.823 0.048 0.000 0.651 313 V HN 0.085 nan 8.190 nan 0.000 0.449 314 A N -0.185 122.658 122.820 0.038 0.000 1.902 314 A HA -0.154 4.197 4.320 0.052 0.000 0.217 314 A C 2.393 179.996 177.584 0.031 0.000 1.181 314 A CA 2.080 54.145 52.037 0.046 0.000 0.623 314 A CB -0.679 18.343 19.000 0.037 0.000 0.818 314 A HN 0.330 nan 8.150 nan 0.000 0.443 315 V N -0.296 119.629 119.914 0.018 0.000 2.295 315 V HA -0.222 3.929 4.120 0.052 0.000 0.246 315 V C 3.031 179.128 176.094 0.005 0.000 1.049 315 V CA 1.996 64.306 62.300 0.016 0.000 1.024 315 V CB -1.140 30.694 31.823 0.018 0.000 0.648 315 V HN 0.614 nan 8.190 nan 0.000 0.447 316 A N -0.236 122.571 122.820 -0.021 0.000 1.897 316 A HA 0.020 4.371 4.320 0.052 0.000 0.215 316 A C 2.395 179.946 177.584 -0.054 0.000 1.181 316 A CA 1.728 53.736 52.037 -0.048 0.000 0.620 316 A CB -0.687 18.257 19.000 -0.092 0.000 0.821 316 A HN 0.538 nan 8.150 nan 0.000 0.443 317 A N -0.354 122.435 122.820 -0.051 0.000 1.902 317 A HA 0.132 4.483 4.320 0.052 0.000 0.217 317 A C 2.368 179.975 177.584 0.038 0.000 1.181 317 A CA 1.864 53.896 52.037 -0.009 0.000 0.623 317 A CB -1.299 17.741 19.000 0.067 0.000 0.818 317 A HN 0.689 nan 8.150 nan 0.000 0.443 318 G N -0.828 108.001 108.800 0.049 0.000 2.408 318 G HA2 -0.187 3.804 3.960 0.052 0.000 0.217 318 G HA3 -0.187 3.804 3.960 0.052 0.000 0.217 318 G C 1.791 176.730 174.900 0.065 0.000 1.150 318 G CA 0.888 46.032 45.100 0.072 0.000 0.776 318 G HN 0.539 nan 8.290 nan 0.000 0.542 319 R N -0.204 120.322 120.500 0.044 0.000 2.062 319 R HA 0.103 4.474 4.340 0.052 0.000 0.229 319 R C 2.832 179.157 176.300 0.041 0.000 1.128 319 R CA 0.865 56.996 56.100 0.052 0.000 0.960 319 R CB -0.205 30.118 30.300 0.037 0.000 0.855 319 R HN 0.220 nan 8.270 nan 0.000 0.432 320 R N 0.307 120.814 120.500 0.012 0.000 2.096 320 R HA -0.146 4.225 4.340 0.052 0.000 0.235 320 R C 2.229 178.520 176.300 -0.014 0.000 1.127 320 R CA 1.121 57.220 56.100 -0.002 0.000 0.968 320 R CB -0.457 29.830 30.300 -0.021 0.000 0.861 320 R HN 0.119 nan 8.270 nan 0.000 0.440 321 L N 0.727 121.939 121.223 -0.018 0.000 1.989 321 L HA -0.158 4.213 4.340 0.052 0.000 0.211 321 L C 1.863 178.601 176.870 -0.220 0.000 1.071 321 L CA 1.932 56.713 54.840 -0.100 0.000 0.749 321 L CB -0.497 41.526 42.059 -0.061 0.000 0.890 321 L HN -0.015 nan 8.230 nan 0.000 0.431 322 S N -0.565 115.075 115.700 -0.100 0.000 2.447 322 S HA -0.095 4.406 4.470 0.052 0.000 0.233 322 S C 1.743 176.306 174.600 -0.062 0.000 1.006 322 S CA 0.777 58.932 58.200 -0.075 0.000 0.957 322 S CB -0.321 62.989 63.200 0.182 0.000 0.773 322 S HN 0.488 nan 8.310 nan 0.000 0.507 323 E N 1.567 121.741 120.200 -0.044 0.000 2.046 323 E HA -0.066 4.315 4.350 0.052 0.000 0.190 323 E C 2.198 178.670 176.600 -0.214 0.000 0.982 323 E CA 0.591 56.933 56.400 -0.097 0.000 0.800 323 E CB -0.270 29.409 29.700 -0.034 0.000 0.756 323 E HN 0.433 nan 8.360 nan 0.000 0.449 324 R N 0.710 121.091 120.500 -0.198 0.000 2.082 324 R HA -0.130 4.241 4.340 0.052 0.000 0.234 324 R C 2.582 178.668 176.300 -0.356 0.000 1.136 324 R CA 1.363 57.330 56.100 -0.221 0.000 0.935 324 R CB -0.323 29.882 30.300 -0.159 0.000 0.842 324 R HN 0.110 nan 8.270 nan 0.000 0.430 325 L N -0.766 120.106 121.223 -0.585 0.000 2.005 325 L HA -0.104 4.267 4.340 0.052 0.000 0.207 325 L C 1.821 178.188 176.870 -0.840 0.000 1.072 325 L CA 1.235 55.522 54.840 -0.922 0.000 0.744 325 L CB -0.292 40.691 42.059 -1.794 0.000 0.895 325 L HN 0.185 nan 8.230 nan 0.000 0.433 326 F N -1.892 117.872 119.950 -0.309 0.000 2.678 326 F HA 0.155 4.714 4.527 0.054 0.000 0.305 326 F C 1.470 177.041 175.800 -0.383 0.000 1.090 326 F CA -0.099 57.743 58.000 -0.263 0.000 1.272 326 F CB -0.269 38.625 39.000 -0.177 0.000 1.060 326 F HN 0.089 nan 8.300 nan 0.000 0.576 327 N N 0.628 119.078 118.700 -0.417 0.000 2.351 327 N HA -0.003 4.768 4.740 0.052 0.000 0.254 327 N C -0.283 175.030 175.510 -0.327 0.000 1.241 327 N CA 0.143 52.828 53.050 -0.607 0.000 0.883 327 N CB -0.053 37.745 38.487 -1.149 0.000 1.202 327 N HN -0.032 nan 8.380 nan 0.000 0.512 328 N N 1.375 119.936 118.700 -0.233 0.000 2.727 328 N HA -0.155 4.616 4.740 0.052 0.000 0.249 328 N C -1.102 174.324 175.510 -0.140 0.000 1.048 328 N CA 0.992 53.946 53.050 -0.160 0.000 0.714 328 N CB -0.852 37.565 38.487 -0.116 0.000 0.959 328 N HN 0.534 nan 8.380 nan 0.000 0.544 329 K N 0.586 120.894 120.400 -0.152 0.000 2.459 329 K HA 0.187 4.538 4.320 0.052 0.000 0.218 329 K C -1.478 175.067 176.600 -0.092 0.000 1.067 329 K CA -1.448 54.777 56.287 -0.103 0.000 1.045 329 K CB 1.390 33.836 32.500 -0.091 0.000 1.623 329 K HN 0.042 nan 8.250 nan 0.000 0.509 330 P HA -0.157 nan 4.420 nan 0.000 0.222 330 P C 0.267 177.470 177.300 -0.161 0.000 1.147 330 P CA 1.270 64.281 63.100 -0.150 0.000 0.790 330 P CB 0.365 31.980 31.700 -0.141 0.000 0.780 331 D N -0.995 119.389 120.400 -0.027 0.000 2.368 331 D HA 0.031 4.702 4.640 0.052 0.000 0.218 331 D C 0.295 176.802 176.300 0.346 0.000 1.112 331 D CA -0.234 53.840 54.000 0.124 0.000 0.834 331 D CB -0.081 40.787 40.800 0.114 0.000 0.953 331 D HN -0.034 nan 8.370 nan 0.000 0.505 332 E N 0.581 120.911 120.200 0.216 0.000 2.344 332 E HA 0.236 4.617 4.350 0.052 0.000 0.270 332 E C -0.574 176.231 176.600 0.342 0.000 1.021 332 E CA 0.262 56.786 56.400 0.207 0.000 0.887 332 E CB 0.191 29.925 29.700 0.057 0.000 0.997 332 E HN 0.493 nan 8.360 nan 0.000 0.429 333 H N 1.486 120.595 119.070 0.064 0.000 2.935 333 H HA 0.409 4.997 4.556 0.052 0.000 0.297 333 H C -1.760 173.533 175.328 -0.059 0.000 1.423 333 H CA -1.198 54.857 56.048 0.011 0.000 1.161 333 H CB -0.025 29.682 29.762 -0.091 0.000 1.841 333 H HN 0.438 nan 8.280 nan 0.000 0.506 334 L N 1.590 122.661 121.223 -0.253 0.000 2.350 334 L HA 0.359 4.730 4.340 0.052 0.000 0.275 334 L C -0.460 176.148 176.870 -0.437 0.000 1.099 334 L CA -0.041 54.547 54.840 -0.420 0.000 0.808 334 L CB 1.124 42.860 42.059 -0.538 0.000 1.149 334 L HN 0.793 nan 8.230 nan 0.000 0.442 335 D N 2.625 122.787 120.400 -0.397 0.000 2.274 335 D HA 0.126 4.797 4.640 0.052 0.000 0.239 335 D C -0.435 175.743 176.300 -0.204 0.000 1.104 335 D CA 0.082 53.971 54.000 -0.185 0.000 0.840 335 D CB 0.595 41.306 40.800 -0.149 0.000 1.100 335 D HN 0.471 nan 8.370 nan 0.000 0.477 336 Y N 1.644 121.926 120.300 -0.030 0.000 2.495 336 Y HA 0.130 4.711 4.550 0.051 0.000 0.293 336 Y C 1.029 176.917 175.900 -0.021 0.000 1.186 336 Y CA -0.335 57.750 58.100 -0.026 0.000 1.266 336 Y CB -0.017 38.428 38.460 -0.025 0.000 1.101 336 Y HN 0.241 nan 8.280 nan 0.000 0.517 337 S N -1.190 114.552 115.700 0.070 0.000 2.690 337 S HA 0.299 4.800 4.470 0.052 0.000 0.291 337 S C 0.233 174.842 174.600 0.014 0.000 1.138 337 S CA -0.864 57.364 58.200 0.047 0.000 1.013 337 S CB 1.029 64.253 63.200 0.041 0.000 1.053 337 S HN 0.369 nan 8.310 nan 0.000 0.539 338 N N -0.166 118.541 118.700 0.011 0.000 2.725 338 N HA -0.139 4.632 4.740 0.052 0.000 0.251 338 N C -1.088 174.417 175.510 -0.010 0.000 1.031 338 N CA 0.611 53.658 53.050 -0.005 0.000 0.720 338 N CB -1.403 37.078 38.487 -0.010 0.000 0.930 338 N HN 0.744 nan 8.380 nan 0.000 0.543 339 I N 1.813 122.383 120.570 0.000 0.000 2.342 339 I HA 0.180 4.381 4.170 0.052 0.000 0.291 339 I C -1.511 174.611 176.117 0.008 0.000 1.010 339 I CA -1.643 59.657 61.300 -0.000 0.000 1.308 339 I CB 1.134 39.144 38.000 0.016 0.000 1.400 339 I HN -0.089 nan 8.210 nan 0.000 0.488 340 P HA 0.134 nan 4.420 nan 0.000 0.271 340 P C -0.969 176.357 177.300 0.044 0.000 1.216 340 P CA -0.128 62.983 63.100 0.018 0.000 0.771 340 P CB 0.786 32.498 31.700 0.020 0.000 0.864 341 T N 1.347 115.936 114.554 0.058 0.000 2.863 341 T HA 0.427 4.808 4.350 0.052 0.000 0.285 341 T C -0.279 174.468 174.700 0.079 0.000 1.009 341 T CA -0.650 61.521 62.100 0.118 0.000 0.989 341 T CB 1.622 70.622 68.868 0.220 0.000 1.004 341 T HN 0.152 nan 8.240 nan 0.000 0.455 342 V N 2.887 122.820 119.914 0.032 0.000 2.444 342 V HA 0.382 4.533 4.120 0.052 0.000 0.294 342 V C -0.301 175.654 176.094 -0.231 0.000 1.022 342 V CA -0.745 61.455 62.300 -0.167 0.000 0.850 342 V CB 1.852 33.469 31.823 -0.343 0.000 0.992 342 V HN 0.809 nan 8.190 nan 0.000 0.426 343 V N 5.987 125.765 119.914 -0.227 0.000 2.406 343 V HA 0.314 4.465 4.120 0.052 0.000 0.272 343 V C 0.052 175.898 176.094 -0.414 0.000 1.043 343 V CA -0.244 61.940 62.300 -0.192 0.000 0.915 343 V CB 0.905 32.569 31.823 -0.266 0.000 0.988 343 V HN 0.732 nan 8.190 nan 0.000 0.466 344 F N 3.888 123.718 119.950 -0.200 0.000 2.666 344 F HA 0.169 4.728 4.527 0.053 0.000 0.362 344 F C 1.491 177.185 175.800 -0.176 0.000 1.190 344 F CA -0.182 57.536 58.000 -0.471 0.000 1.328 344 F CB -0.485 38.020 39.000 -0.826 0.000 1.682 344 F HN 0.599 nan 8.300 nan 0.000 0.623 345 S N -1.094 114.624 115.700 0.030 0.000 2.598 345 S HA 0.376 4.877 4.470 0.052 0.000 0.267 345 S C -0.611 174.181 174.600 0.320 0.000 1.189 345 S CA -0.687 57.620 58.200 0.178 0.000 1.010 345 S CB 0.540 63.747 63.200 0.012 0.000 1.084 345 S HN 0.355 nan 8.310 nan 0.000 0.541 346 H N 1.572 120.708 119.070 0.110 0.000 2.762 346 H HA 0.552 5.139 4.556 0.051 0.000 0.310 346 H C -2.426 172.889 175.328 -0.021 0.000 1.004 346 H CA -1.480 54.608 56.048 0.067 0.000 1.267 346 H CB 1.037 30.835 29.762 0.059 0.000 1.437 346 H HN 0.457 nan 8.280 nan 0.000 0.498 347 P HA 0.266 nan 4.420 nan 0.000 0.281 347 P C -2.780 174.452 177.300 -0.113 0.000 1.264 347 P CA -2.010 60.977 63.100 -0.189 0.000 0.824 347 P CB 1.229 32.761 31.700 -0.280 0.000 1.092 348 P HA 0.199 nan 4.420 nan 0.000 0.269 348 P C -0.299 176.920 177.300 -0.134 0.000 1.217 348 P CA 0.489 63.495 63.100 -0.157 0.000 0.783 348 P CB 0.301 31.883 31.700 -0.197 0.000 0.898 349 I N 0.762 121.231 120.570 -0.167 0.000 2.474 349 I HA 0.596 4.797 4.170 0.052 0.000 0.294 349 I C 0.524 176.611 176.117 -0.050 0.000 1.005 349 I CA -0.331 60.924 61.300 -0.074 0.000 1.113 349 I CB 2.191 40.136 38.000 -0.093 0.000 1.289 349 I HN 0.332 nan 8.210 nan 0.000 0.436 350 G N 2.484 111.312 108.800 0.048 0.000 2.643 350 G HA2 0.632 4.623 3.960 0.052 0.000 0.305 350 G HA3 0.632 4.623 3.960 0.052 0.000 0.305 350 G C -1.264 173.703 174.900 0.113 0.000 1.387 350 G CA -0.369 44.765 45.100 0.057 0.000 0.982 350 G HN 0.465 nan 8.290 nan 0.000 0.501 351 T N -0.288 114.317 114.554 0.086 0.000 2.982 351 T HA 0.639 5.020 4.350 0.052 0.000 0.321 351 T C -1.758 172.935 174.700 -0.012 0.000 1.229 351 T CA -0.425 61.724 62.100 0.081 0.000 1.044 351 T CB 1.864 70.832 68.868 0.166 0.000 1.184 351 T HN 1.328 nan 8.240 nan 0.000 0.477 352 V N 3.868 123.720 119.914 -0.103 0.000 2.924 352 V HA 0.799 4.950 4.120 0.052 0.000 0.300 352 V C 0.173 176.193 176.094 -0.123 0.000 1.227 352 V CA 1.098 63.348 62.300 -0.084 0.000 0.954 352 V CB 1.110 32.896 31.823 -0.063 0.000 1.055 352 V HN 1.904 nan 8.190 nan 0.000 0.429 353 G N 4.648 113.419 108.800 -0.048 0.000 2.681 353 G HA2 -0.118 3.873 3.960 0.052 0.000 0.220 353 G HA3 -0.118 3.873 3.960 0.052 0.000 0.220 353 G C -0.730 174.200 174.900 0.051 0.000 1.353 353 G CA -0.247 44.840 45.100 -0.023 0.000 0.872 353 G HN 1.361 nan 8.290 nan 0.000 0.557 354 L N 1.173 122.446 121.223 0.083 0.000 2.395 354 L HA 0.513 4.884 4.340 0.052 0.000 0.269 354 L C 1.771 178.789 176.870 0.247 0.000 1.133 354 L CA -0.166 54.754 54.840 0.132 0.000 0.812 354 L CB 0.929 43.063 42.059 0.126 0.000 1.125 354 L HN 1.057 nan 8.230 nan 0.000 0.452 355 T N -2.493 112.131 114.554 0.116 0.000 2.766 355 T HA 0.034 4.415 4.350 0.052 0.000 0.295 355 T C 0.906 175.622 174.700 0.028 0.000 1.024 355 T CA -0.386 61.682 62.100 -0.053 0.000 1.018 355 T CB 1.328 70.121 68.868 -0.126 0.000 1.002 355 T HN 0.792 nan 8.240 nan 0.000 0.532 356 E N 0.712 120.903 120.200 -0.015 0.000 2.072 356 E HA -0.055 4.326 4.350 0.052 0.000 0.191 356 E C -0.802 175.813 176.600 0.023 0.000 0.985 356 E CA 0.778 57.194 56.400 0.026 0.000 0.801 356 E CB -1.105 28.602 29.700 0.011 0.000 0.750 356 E HN 0.551 nan 8.360 nan 0.000 0.452 357 P HA -0.176 nan 4.420 nan 0.000 0.215 357 P C 1.073 178.387 177.300 0.023 0.000 1.157 357 P CA 1.558 64.665 63.100 0.011 0.000 0.868 357 P CB -0.048 31.653 31.700 0.002 0.000 0.788 358 Q N -0.621 119.194 119.800 0.025 0.000 2.002 358 Q HA -0.190 4.181 4.340 0.052 0.000 0.204 358 Q C 2.313 178.356 176.000 0.071 0.000 0.988 358 Q CA 1.969 57.793 55.803 0.034 0.000 0.843 358 Q CB -0.931 27.830 28.738 0.038 0.000 0.908 358 Q HN 0.153 nan 8.270 nan 0.000 0.420 359 A N 1.174 124.068 122.820 0.124 0.000 1.908 359 A HA -0.223 4.128 4.320 0.052 0.000 0.218 359 A C 1.968 179.679 177.584 0.212 0.000 1.181 359 A CA 1.592 53.773 52.037 0.240 0.000 0.627 359 A CB -0.482 18.620 19.000 0.170 0.000 0.818 359 A HN 0.233 nan 8.150 nan 0.000 0.445 360 R N -0.668 119.895 120.500 0.106 0.000 2.235 360 R HA -0.049 4.322 4.340 0.052 0.000 0.213 360 R C 1.877 178.206 176.300 0.050 0.000 1.059 360 R CA 1.232 57.379 56.100 0.077 0.000 0.997 360 R CB -0.113 30.211 30.300 0.040 0.000 0.884 360 R HN 0.701 nan 8.270 nan 0.000 0.462 361 E N 0.321 120.537 120.200 0.027 0.000 2.057 361 E HA -0.134 4.247 4.350 0.052 0.000 0.190 361 E C 1.874 178.443 176.600 -0.053 0.000 0.969 361 E CA 0.498 56.892 56.400 -0.010 0.000 0.812 361 E CB 0.108 29.799 29.700 -0.016 0.000 0.777 361 E HN 0.209 nan 8.360 nan 0.000 0.455 362 Q N -0.533 119.205 119.800 -0.103 0.000 2.291 362 Q HA -0.143 4.228 4.340 0.052 0.000 0.205 362 Q C 0.676 176.382 176.000 -0.490 0.000 0.970 362 Q CA 1.299 56.911 55.803 -0.318 0.000 0.876 362 Q CB 0.273 28.747 28.738 -0.439 0.000 0.935 362 Q HN 0.358 nan 8.270 nan 0.000 0.455 363 Y N -1.817 118.479 120.300 -0.005 0.000 2.432 363 Y HA 0.353 4.934 4.550 0.051 0.000 0.252 363 Y C 0.599 176.494 175.900 -0.008 0.000 1.097 363 Y CA 0.201 58.297 58.100 -0.006 0.000 1.250 363 Y CB 1.452 39.907 38.460 -0.008 0.000 1.245 363 Y HN 0.098 nan 8.280 nan 0.000 0.522 364 G N 0.958 109.826 108.800 0.113 0.000 2.721 364 G HA2 -0.241 3.750 3.960 0.052 0.000 0.686 364 G HA3 -0.241 3.750 3.960 0.052 0.000 0.686 364 G C -0.335 174.604 174.900 0.064 0.000 1.236 364 G CA -0.202 44.937 45.100 0.065 0.000 0.786 364 G HN 0.173 nan 8.290 nan 0.000 0.616 365 D N 0.476 120.897 120.400 0.035 0.000 2.158 365 D HA -0.056 4.615 4.640 0.052 0.000 0.197 365 D C 1.938 178.245 176.300 0.012 0.000 0.995 365 D CA 1.675 55.686 54.000 0.020 0.000 0.846 365 D CB 0.027 40.832 40.800 0.008 0.000 0.941 365 D HN 0.505 nan 8.370 nan 0.000 0.456 366 D N -0.241 120.168 120.400 0.016 0.000 2.310 366 D HA -0.074 4.597 4.640 0.052 0.000 0.212 366 D C 1.591 177.896 176.300 0.007 0.000 0.965 366 D CA 0.606 54.612 54.000 0.009 0.000 0.879 366 D CB 0.043 40.850 40.800 0.012 0.000 0.921 366 D HN 0.233 nan 8.370 nan 0.000 0.510 367 Q N -0.217 119.596 119.800 0.022 0.000 2.282 367 Q HA 0.151 4.522 4.340 0.052 0.000 0.206 367 Q C -0.122 175.858 176.000 -0.034 0.000 0.878 367 Q CA 0.060 55.868 55.803 0.008 0.000 0.944 367 Q CB 1.703 30.478 28.738 0.061 0.000 1.100 367 Q HN 0.101 nan 8.270 nan 0.000 0.509 368 V N 1.643 121.541 119.914 -0.026 0.000 2.483 368 V HA 0.383 4.534 4.120 0.052 0.000 0.295 368 V C -0.344 175.702 176.094 -0.080 0.000 1.035 368 V CA -0.717 61.552 62.300 -0.052 0.000 0.896 368 V CB 1.969 33.789 31.823 -0.006 0.000 0.986 368 V HN -0.082 nan 8.190 nan 0.000 0.447 369 K N 3.802 124.131 120.400 -0.118 0.000 2.426 369 K HA 0.691 5.042 4.320 0.052 0.000 0.254 369 K C -1.570 174.872 176.600 -0.263 0.000 0.936 369 K CA -0.363 55.799 56.287 -0.209 0.000 0.801 369 K CB 1.905 34.276 32.500 -0.215 0.000 1.139 369 K HN 0.388 nan 8.250 nan 0.000 0.424 370 V N 5.320 125.048 119.914 -0.310 0.000 2.555 370 V HA 0.478 4.629 4.120 0.052 0.000 0.302 370 V C -1.201 174.686 176.094 -0.346 0.000 1.038 370 V CA -0.693 61.482 62.300 -0.207 0.000 0.887 370 V CB 1.308 33.085 31.823 -0.076 0.000 0.991 370 V HN 0.663 nan 8.190 nan 0.000 0.434 371 Y N 3.640 123.965 120.300 0.042 0.000 2.328 371 Y HA 0.587 5.168 4.550 0.052 0.000 0.336 371 Y C 0.307 176.250 175.900 0.071 0.000 0.960 371 Y CA -0.675 57.456 58.100 0.051 0.000 1.134 371 Y CB 1.612 40.105 38.460 0.055 0.000 1.166 371 Y HN 0.470 nan 8.280 nan 0.000 0.464 372 K N 1.417 121.933 120.400 0.193 0.000 2.267 372 K HA 0.744 5.095 4.320 0.052 0.000 0.246 372 K C -0.863 175.814 176.600 0.128 0.000 0.954 372 K CA -1.045 55.329 56.287 0.144 0.000 0.824 372 K CB 2.306 34.864 32.500 0.098 0.000 1.167 372 K HN 0.481 nan 8.250 nan 0.000 0.431 373 S N 0.673 116.441 115.700 0.113 0.000 2.571 373 S HA 0.439 4.940 4.470 0.052 0.000 0.284 373 S C -1.560 173.158 174.600 0.196 0.000 1.128 373 S CA -0.562 57.721 58.200 0.140 0.000 0.970 373 S CB 1.482 64.744 63.200 0.102 0.000 1.039 373 S HN 0.474 nan 8.310 nan 0.000 0.485 374 S N 3.810 119.641 115.700 0.217 0.000 2.532 374 S HA 0.921 5.422 4.470 0.052 0.000 0.299 374 S C -1.211 173.564 174.600 0.291 0.000 1.105 374 S CA -0.611 57.685 58.200 0.159 0.000 1.018 374 S CB 0.319 63.566 63.200 0.078 0.000 1.021 374 S HN 0.783 nan 8.310 nan 0.000 0.483 375 F N -0.123 119.836 119.950 0.015 0.000 2.741 375 F HA 0.624 5.181 4.527 0.051 0.000 0.313 375 F C -0.600 175.224 175.800 0.040 0.000 1.153 375 F CA -1.036 56.978 58.000 0.023 0.000 0.931 375 F CB 0.648 39.656 39.000 0.014 0.000 1.335 375 F HN 0.285 nan 8.300 nan 0.000 0.460 376 T N 1.935 116.579 114.554 0.150 0.000 2.856 376 T HA 0.623 5.004 4.350 0.052 0.000 0.292 376 T C 0.200 174.970 174.700 0.116 0.000 0.980 376 T CA 0.040 62.182 62.100 0.070 0.000 1.091 376 T CB 1.035 69.957 68.868 0.089 0.000 0.936 376 T HN 0.909 nan 8.240 nan 0.000 0.503 377 A N 4.028 126.891 122.820 0.071 0.000 2.488 377 A HA 0.247 4.598 4.320 0.052 0.000 0.249 377 A C 1.634 179.299 177.584 0.135 0.000 1.083 377 A CA -0.369 51.757 52.037 0.149 0.000 0.768 377 A CB -0.169 18.988 19.000 0.261 0.000 1.017 377 A HN 1.092 nan 8.150 nan 0.000 0.496 378 M N 2.943 122.632 119.600 0.147 0.000 2.106 378 M HA -0.205 4.306 4.480 0.052 0.000 0.259 378 M C 1.710 178.051 176.300 0.069 0.000 1.068 378 M CA 2.312 57.668 55.300 0.093 0.000 1.100 378 M CB -0.367 32.278 32.600 0.075 0.000 1.351 378 M HN 0.968 nan 8.290 nan 0.000 0.404 379 Y N 0.927 121.144 120.300 -0.138 0.000 2.228 379 Y HA -0.291 4.291 4.550 0.053 0.000 0.285 379 Y C 2.380 178.158 175.900 -0.204 0.000 1.178 379 Y CA 2.231 60.189 58.100 -0.237 0.000 1.202 379 Y CB -0.600 37.499 38.460 -0.601 0.000 0.974 379 Y HN 0.520 nan 8.280 nan 0.000 0.527 380 T N -3.538 110.886 114.554 -0.217 0.000 3.022 380 T HA 0.339 4.720 4.350 0.052 0.000 0.250 380 T C 1.877 176.544 174.700 -0.055 0.000 1.060 380 T CA 0.321 62.306 62.100 -0.192 0.000 1.013 380 T CB -0.377 68.501 68.868 0.016 0.000 0.982 380 T HN 0.252 nan 8.240 nan 0.000 0.508 381 A N 1.898 124.699 122.820 -0.032 0.000 2.015 381 A HA 0.182 4.533 4.320 0.052 0.000 0.219 381 A C 2.240 179.785 177.584 -0.064 0.000 1.163 381 A CA 1.378 53.407 52.037 -0.014 0.000 0.646 381 A CB -0.798 18.212 19.000 0.015 0.000 0.806 381 A HN 0.908 nan 8.150 nan 0.000 0.448 382 V N -1.686 118.147 119.914 -0.135 0.000 3.577 382 V HA 0.222 4.373 4.120 0.052 0.000 0.294 382 V C 0.647 176.608 176.094 -0.220 0.000 1.317 382 V CA 0.693 62.865 62.300 -0.213 0.000 1.169 382 V CB -1.712 29.896 31.823 -0.358 0.000 1.011 382 V HN 0.568 nan 8.190 nan 0.000 0.426 383 T N -3.224 111.259 114.554 -0.118 0.000 2.910 383 T HA 0.440 4.821 4.350 0.052 0.000 0.287 383 T C 0.767 175.435 174.700 -0.054 0.000 1.050 383 T CA 0.363 62.436 62.100 -0.044 0.000 1.011 383 T CB 1.569 70.514 68.868 0.128 0.000 1.195 383 T HN 0.412 nan 8.240 nan 0.000 0.540 384 T N -1.435 113.048 114.554 -0.120 0.000 3.219 384 T HA 0.164 4.545 4.350 0.052 0.000 0.249 384 T C 0.184 174.621 174.700 -0.437 0.000 1.099 384 T CA 0.007 61.958 62.100 -0.250 0.000 0.988 384 T CB -0.563 68.129 68.868 -0.293 0.000 0.999 384 T HN 0.730 nan 8.240 nan 0.000 0.550 385 H N 1.533 120.647 119.070 0.073 0.000 2.386 385 H HA 0.391 4.978 4.556 0.052 0.000 0.232 385 H C 0.007 175.449 175.328 0.190 0.000 1.416 385 H CA -0.601 55.514 56.048 0.111 0.000 1.285 385 H CB 0.285 30.096 29.762 0.082 0.000 1.625 385 H HN 0.306 nan 8.280 nan 0.000 0.521 386 R N 1.175 121.767 120.500 0.154 0.000 2.543 386 R HA 0.188 4.559 4.340 0.052 0.000 0.277 386 R C 0.234 176.628 176.300 0.157 0.000 1.074 386 R CA 0.119 56.299 56.100 0.132 0.000 1.076 386 R CB 1.304 31.641 30.300 0.062 0.000 0.993 386 R HN 0.392 nan 8.270 nan 0.000 0.459 387 Q N 3.890 123.791 119.800 0.169 0.000 2.353 387 Q HA 0.401 4.772 4.340 0.052 0.000 0.268 387 Q C -2.392 173.653 176.000 0.074 0.000 1.045 387 Q CA -2.335 53.563 55.803 0.159 0.000 0.811 387 Q CB 2.227 31.129 28.738 0.274 0.000 1.305 387 Q HN 0.308 nan 8.270 nan 0.000 0.447 388 P HA 0.047 nan 4.420 nan 0.000 0.272 388 P C -0.929 176.279 177.300 -0.153 0.000 1.230 388 P CA -0.308 62.748 63.100 -0.073 0.000 0.788 388 P CB 0.908 32.577 31.700 -0.052 0.000 0.949 389 C N 3.254 122.333 119.300 -0.369 0.000 2.547 389 C HA 0.616 5.107 4.460 0.052 0.000 0.313 389 C C -0.614 174.088 174.990 -0.481 0.000 1.191 389 C CA -0.410 58.289 59.018 -0.532 0.000 1.474 389 C CB 0.642 27.718 27.740 -1.107 0.000 2.081 389 C HN 0.581 nan 8.230 nan 0.000 0.476 390 R N 5.283 125.644 120.500 -0.231 0.000 2.564 390 R HA 0.658 5.029 4.340 0.052 0.000 0.284 390 R C -1.347 174.940 176.300 -0.021 0.000 1.031 390 R CA -0.515 55.532 56.100 -0.090 0.000 0.904 390 R CB 2.059 32.337 30.300 -0.036 0.000 1.199 390 R HN 0.705 nan 8.270 nan 0.000 0.443 391 M N 1.801 121.409 119.600 0.013 0.000 2.572 391 M HA 0.498 5.009 4.480 0.052 0.000 0.299 391 M C -0.931 175.443 176.300 0.122 0.000 1.205 391 M CA -0.739 54.558 55.300 -0.005 0.000 0.876 391 M CB 3.137 35.493 32.600 -0.407 0.000 1.728 391 M HN 0.326 nan 8.290 nan 0.000 0.458 392 K N 2.474 123.054 120.400 0.301 0.000 2.525 392 K HA 0.641 4.992 4.320 0.052 0.000 0.254 392 K C -2.241 174.573 176.600 0.356 0.000 0.934 392 K CA -0.534 55.930 56.287 0.296 0.000 0.802 392 K CB 1.987 34.638 32.500 0.251 0.000 1.295 392 K HN 0.754 nan 8.250 nan 0.000 0.433 393 L N 4.114 125.514 121.223 0.295 0.000 2.322 393 L HA 0.511 4.882 4.340 0.052 0.000 0.281 393 L C -0.785 176.167 176.870 0.137 0.000 1.014 393 L CA -1.264 53.685 54.840 0.181 0.000 0.815 393 L CB 1.990 44.166 42.059 0.196 0.000 1.247 393 L HN 0.374 nan 8.230 nan 0.000 0.421 394 V N 2.354 122.298 119.914 0.051 0.000 2.357 394 V HA 0.351 4.502 4.120 0.052 0.000 0.284 394 V C -0.235 175.835 176.094 -0.041 0.000 1.018 394 V CA -0.496 61.821 62.300 0.029 0.000 0.841 394 V CB 1.523 33.393 31.823 0.078 0.000 0.991 394 V HN 0.807 nan 8.190 nan 0.000 0.437 395 C N 4.979 124.249 119.300 -0.050 0.000 2.456 395 C HA 0.851 5.342 4.460 0.052 0.000 0.325 395 C C 0.164 175.069 174.990 -0.142 0.000 1.217 395 C CA -0.692 58.277 59.018 -0.082 0.000 1.687 395 C CB 1.423 29.167 27.740 0.007 0.000 2.270 395 C HN 0.802 nan 8.230 nan 0.000 0.499 396 V N 0.974 120.761 119.914 -0.212 0.000 2.769 396 V HA 1.050 5.201 4.120 0.052 0.000 0.312 396 V C 0.189 176.172 176.094 -0.185 0.000 1.061 396 V CA 0.434 62.568 62.300 -0.278 0.000 0.931 396 V CB 0.769 32.205 31.823 -0.644 0.000 1.010 396 V HN 1.851 nan 8.190 nan 0.000 0.433 397 G N 3.110 111.831 108.800 -0.131 0.000 2.828 397 G HA2 -0.096 3.895 3.960 0.052 0.000 0.463 397 G HA3 -0.096 3.895 3.960 0.052 0.000 0.463 397 G C 0.628 175.501 174.900 -0.045 0.000 1.394 397 G CA 0.351 45.408 45.100 -0.072 0.000 0.862 397 G HN 2.230 nan 8.290 nan 0.000 0.540 398 S N -0.757 114.928 115.700 -0.025 0.000 2.419 398 S HA -0.074 4.427 4.470 0.052 0.000 0.233 398 S C 1.652 176.247 174.600 -0.009 0.000 1.016 398 S CA 2.096 60.289 58.200 -0.011 0.000 0.974 398 S CB -0.137 63.060 63.200 -0.005 0.000 0.786 398 S HN 0.768 nan 8.310 nan 0.000 0.492 399 E N 1.332 121.521 120.200 -0.019 0.000 2.427 399 E HA 0.109 4.490 4.350 0.052 0.000 0.196 399 E C 0.017 176.602 176.600 -0.025 0.000 1.028 399 E CA 0.179 56.568 56.400 -0.019 0.000 0.864 399 E CB -0.595 29.090 29.700 -0.025 0.000 0.813 399 E HN 0.621 nan 8.360 nan 0.000 0.514 400 E N 0.904 121.085 120.200 -0.032 0.000 2.210 400 E HA -0.261 4.120 4.350 0.052 0.000 0.201 400 E C -0.364 176.191 176.600 -0.075 0.000 1.339 400 E CA 0.276 56.655 56.400 -0.034 0.000 0.699 400 E CB -1.062 28.659 29.700 0.036 0.000 1.126 400 E HN 0.222 nan 8.360 nan 0.000 0.355 401 K N 1.164 121.503 120.400 -0.101 0.000 2.401 401 K HA 0.158 4.509 4.320 0.052 0.000 0.278 401 K C 0.219 176.723 176.600 -0.159 0.000 1.018 401 K CA -0.111 56.103 56.287 -0.121 0.000 0.981 401 K CB 0.486 32.918 32.500 -0.114 0.000 0.933 401 K HN 0.205 nan 8.250 nan 0.000 0.477 402 I N 5.521 125.973 120.570 -0.197 0.000 2.396 402 I HA -0.051 4.150 4.170 0.052 0.000 0.289 402 I C 1.244 177.253 176.117 -0.180 0.000 1.056 402 I CA -0.244 60.915 61.300 -0.235 0.000 1.365 402 I CB 1.152 38.897 38.000 -0.425 0.000 1.407 402 I HN 0.520 nan 8.210 nan 0.000 0.509 403 V N 2.665 122.489 119.914 -0.150 0.000 3.661 403 V HA 0.515 4.666 4.120 0.052 0.000 0.271 403 V C 0.659 176.706 176.094 -0.079 0.000 1.315 403 V CA 0.191 62.433 62.300 -0.097 0.000 1.072 403 V CB 0.216 31.991 31.823 -0.080 0.000 0.830 403 V HN 0.732 nan 8.190 nan 0.000 0.443 404 G N 0.283 109.013 108.800 -0.117 0.000 2.753 404 G HA2 0.712 4.703 3.960 0.052 0.000 0.297 404 G HA3 0.712 4.703 3.960 0.052 0.000 0.297 404 G C -1.564 173.089 174.900 -0.411 0.000 1.430 404 G CA -0.654 44.317 45.100 -0.215 0.000 1.040 404 G HN 0.167 nan 8.290 nan 0.000 0.530 405 I N 2.899 123.108 120.570 -0.601 0.000 2.382 405 I HA 0.401 4.602 4.170 0.052 0.000 0.286 405 I C -0.629 175.148 176.117 -0.566 0.000 1.002 405 I CA -0.774 60.214 61.300 -0.521 0.000 1.135 405 I CB 1.629 39.309 38.000 -0.533 0.000 1.288 405 I HN 0.385 nan 8.210 nan 0.000 0.448 406 H N 4.215 123.359 119.070 0.123 0.000 2.690 406 H HA 0.802 5.389 4.556 0.052 0.000 0.368 406 H C -0.231 175.258 175.328 0.269 0.000 1.150 406 H CA -0.949 55.190 56.048 0.152 0.000 1.174 406 H CB 2.504 32.332 29.762 0.111 0.000 1.684 406 H HN 0.749 nan 8.280 nan 0.000 0.538 407 G N 0.998 109.987 108.800 0.315 0.000 2.720 407 G HA2 0.468 4.459 3.960 0.052 0.000 0.295 407 G HA3 0.468 4.459 3.960 0.052 0.000 0.295 407 G C -1.674 173.298 174.900 0.121 0.000 1.437 407 G CA -0.596 44.639 45.100 0.224 0.000 0.886 407 G HN 0.576 nan 8.290 nan 0.000 0.509 408 I N 1.204 121.800 120.570 0.044 0.000 2.478 408 I HA 0.798 4.999 4.170 0.052 0.000 0.287 408 I C 0.015 176.099 176.117 -0.055 0.000 1.042 408 I CA -0.107 61.189 61.300 -0.007 0.000 1.067 408 I CB 1.631 39.620 38.000 -0.018 0.000 1.233 408 I HN 1.208 nan 8.210 nan 0.000 0.431 409 G N 5.059 113.821 108.800 -0.062 0.000 2.320 409 G HA2 0.182 4.173 3.960 0.052 0.000 0.297 409 G HA3 0.182 4.173 3.960 0.052 0.000 0.297 409 G C -1.421 173.456 174.900 -0.038 0.000 1.344 409 G CA -0.977 44.076 45.100 -0.079 0.000 0.851 409 G HN 0.413 nan 8.290 nan 0.000 0.567 410 F N 1.190 121.158 119.950 0.031 0.000 2.607 410 F HA 0.349 4.906 4.527 0.051 0.000 0.374 410 F C 1.798 177.642 175.800 0.073 0.000 1.104 410 F CA 2.500 60.536 58.000 0.060 0.000 1.296 410 F CB 1.133 40.154 39.000 0.037 0.000 1.085 410 F HN 1.608 nan 8.300 nan 0.000 0.584 411 G N 2.694 111.655 108.800 0.268 0.000 2.213 411 G HA2 -0.298 3.693 3.960 0.052 0.000 0.236 411 G HA3 -0.298 3.693 3.960 0.052 0.000 0.236 411 G C 1.097 176.096 174.900 0.165 0.000 0.991 411 G CA 0.187 45.412 45.100 0.209 0.000 0.629 411 G HN 0.457 nan 8.290 nan 0.000 0.517 412 M N 1.974 121.646 119.600 0.120 0.000 2.279 412 M HA -0.001 4.510 4.480 0.052 0.000 0.264 412 M C 2.323 178.646 176.300 0.038 0.000 1.062 412 M CA 2.039 57.399 55.300 0.100 0.000 1.099 412 M CB -1.020 31.611 32.600 0.051 0.000 1.394 412 M HN 0.657 nan 8.290 nan 0.000 0.426 413 D N -0.134 120.256 120.400 -0.017 0.000 2.117 413 D HA -0.194 4.477 4.640 0.052 0.000 0.197 413 D C 1.391 177.714 176.300 0.037 0.000 0.987 413 D CA 1.175 55.124 54.000 -0.085 0.000 0.829 413 D CB -0.397 40.358 40.800 -0.075 0.000 0.961 413 D HN 0.313 nan 8.370 nan 0.000 0.460 414 E N 0.122 120.383 120.200 0.101 0.000 2.364 414 E HA 0.056 4.437 4.350 0.052 0.000 0.196 414 E C 2.282 178.938 176.600 0.094 0.000 0.990 414 E CA 0.165 56.627 56.400 0.103 0.000 0.886 414 E CB 0.061 29.829 29.700 0.114 0.000 0.866 414 E HN 0.564 nan 8.360 nan 0.000 0.493 415 M N -0.678 119.002 119.600 0.133 0.000 2.506 415 M HA 0.095 4.606 4.480 0.052 0.000 0.260 415 M C 1.826 178.251 176.300 0.208 0.000 1.104 415 M CA 0.762 56.161 55.300 0.166 0.000 1.112 415 M CB 0.028 32.793 32.600 0.276 0.000 1.401 415 M HN -0.016 nan 8.290 nan 0.000 0.473 416 L N 1.089 122.425 121.223 0.189 0.000 2.156 416 L HA -0.063 4.308 4.340 0.052 0.000 0.208 416 L C 2.576 179.523 176.870 0.129 0.000 1.095 416 L CA 1.788 56.751 54.840 0.205 0.000 0.770 416 L CB -0.720 41.411 42.059 0.119 0.000 0.914 416 L HN 0.465 nan 8.230 nan 0.000 0.439 417 Q N -0.247 119.588 119.800 0.058 0.000 2.045 417 Q HA -0.175 4.196 4.340 0.052 0.000 0.206 417 Q C 2.123 178.114 176.000 -0.014 0.000 0.991 417 Q CA 2.376 58.192 55.803 0.022 0.000 0.851 417 Q CB -0.981 27.762 28.738 0.009 0.000 0.911 417 Q HN 0.506 nan 8.270 nan 0.000 0.418 418 G N -1.247 107.496 108.800 -0.094 0.000 2.422 418 G HA2 -0.223 3.768 3.960 0.052 0.000 0.218 418 G HA3 -0.223 3.768 3.960 0.052 0.000 0.218 418 G C 0.958 175.755 174.900 -0.172 0.000 1.146 418 G CA 0.716 45.705 45.100 -0.184 0.000 0.769 418 G HN 0.387 nan 8.290 nan 0.000 0.547 419 F N 1.578 121.494 119.950 -0.056 0.000 2.407 419 F HA 0.199 4.757 4.527 0.052 0.000 0.299 419 F C 2.805 178.603 175.800 -0.003 0.000 1.097 419 F CA 0.332 58.303 58.000 -0.047 0.000 1.422 419 F CB -0.168 38.764 39.000 -0.113 0.000 1.067 419 F HN 0.242 nan 8.300 nan 0.000 0.539 420 A N -0.368 122.534 122.820 0.137 0.000 1.930 420 A HA -0.041 4.310 4.320 0.052 0.000 0.215 420 A C 2.355 179.968 177.584 0.048 0.000 1.176 420 A CA 1.336 53.414 52.037 0.068 0.000 0.632 420 A CB -1.039 17.982 19.000 0.035 0.000 0.819 420 A HN 0.133 nan 8.150 nan 0.000 0.445 421 V N 0.155 120.089 119.914 0.033 0.000 2.255 421 V HA -0.297 3.854 4.120 0.052 0.000 0.247 421 V C 3.082 179.201 176.094 0.042 0.000 1.051 421 V CA 2.079 64.389 62.300 0.017 0.000 1.018 421 V CB -1.329 30.488 31.823 -0.010 0.000 0.641 421 V HN 0.603 nan 8.190 nan 0.000 0.445 422 A N -0.276 122.593 122.820 0.083 0.000 1.883 422 A HA -0.237 4.115 4.320 0.052 0.000 0.217 422 A C 2.198 179.865 177.584 0.137 0.000 1.186 422 A CA 2.294 54.423 52.037 0.153 0.000 0.624 422 A CB -0.672 18.511 19.000 0.305 0.000 0.822 422 A HN 0.460 nan 8.150 nan 0.000 0.444 423 L N -0.542 120.753 121.223 0.119 0.000 2.012 423 L HA -0.149 4.222 4.340 0.052 0.000 0.210 423 L C 2.281 179.158 176.870 0.011 0.000 1.073 423 L CA 2.597 57.456 54.840 0.032 0.000 0.748 423 L CB -0.441 41.618 42.059 0.001 0.000 0.891 423 L HN 0.283 nan 8.230 nan 0.000 0.431 424 K N -0.706 119.703 120.400 0.016 0.000 2.103 424 K HA -0.141 4.210 4.320 0.052 0.000 0.207 424 K C 1.960 178.563 176.600 0.006 0.000 1.048 424 K CA 1.875 58.164 56.287 0.003 0.000 0.930 424 K CB -0.271 32.227 32.500 -0.002 0.000 0.716 424 K HN 0.362 nan 8.250 nan 0.000 0.444 425 M N -1.518 118.092 119.600 0.017 0.000 2.562 425 M HA 0.087 4.598 4.480 0.052 0.000 0.257 425 M C 0.573 176.881 176.300 0.014 0.000 1.099 425 M CA 0.929 56.239 55.300 0.017 0.000 1.099 425 M CB 0.451 33.067 32.600 0.028 0.000 1.427 425 M HN 0.346 nan 8.290 nan 0.000 0.489 426 G N 1.045 109.849 108.800 0.007 0.000 2.270 426 G HA2 -0.079 3.912 3.960 0.052 0.000 0.224 426 G HA3 -0.079 3.912 3.960 0.052 0.000 0.224 426 G C -0.015 174.878 174.900 -0.012 0.000 1.079 426 G CA -0.179 44.916 45.100 -0.008 0.000 0.807 426 G HN 0.672 nan 8.290 nan 0.000 0.492 427 A N 0.074 122.892 122.820 -0.004 0.000 2.445 427 A HA 0.785 5.136 4.320 0.052 0.000 0.242 427 A C 1.046 178.569 177.584 -0.103 0.000 1.075 427 A CA 1.251 53.288 52.037 0.001 0.000 0.777 427 A CB 0.356 19.416 19.000 0.100 0.000 1.013 427 A HN 1.923 nan 8.150 nan 0.000 0.493 428 T N -1.035 113.468 114.554 -0.085 0.000 2.940 428 T HA 0.488 4.869 4.350 0.052 0.000 0.288 428 T C 0.849 175.453 174.700 -0.160 0.000 1.045 428 T CA -0.490 61.538 62.100 -0.119 0.000 1.018 428 T CB 1.315 70.152 68.868 -0.051 0.000 1.151 428 T HN 0.503 nan 8.240 nan 0.000 0.529 429 K N 0.806 121.114 120.400 -0.153 0.000 2.113 429 K HA -0.137 4.214 4.320 0.052 0.000 0.208 429 K C 2.125 178.713 176.600 -0.019 0.000 1.047 429 K CA 1.903 58.108 56.287 -0.136 0.000 0.928 429 K CB -0.480 31.965 32.500 -0.091 0.000 0.716 429 K HN 0.686 nan 8.250 nan 0.000 0.446 430 K N 0.157 120.557 120.400 0.001 0.000 2.057 430 K HA -0.147 4.204 4.320 0.052 0.000 0.207 430 K C 1.478 178.127 176.600 0.082 0.000 1.049 430 K CA 1.928 58.235 56.287 0.032 0.000 0.931 430 K CB -0.102 32.410 32.500 0.020 0.000 0.714 430 K HN 0.235 nan 8.250 nan 0.000 0.440 431 D N -0.135 120.331 120.400 0.109 0.000 2.149 431 D HA -0.175 4.496 4.640 0.052 0.000 0.198 431 D C 1.788 178.265 176.300 0.296 0.000 0.990 431 D CA 1.055 55.160 54.000 0.176 0.000 0.839 431 D CB -0.112 40.801 40.800 0.188 0.000 0.948 431 D HN 0.150 nan 8.370 nan 0.000 0.460 432 F N 1.775 121.738 119.950 0.021 0.000 2.060 432 F HA -0.107 4.451 4.527 0.051 0.000 0.295 432 F C 2.226 178.045 175.800 0.033 0.000 1.120 432 F CA 0.739 58.770 58.000 0.052 0.000 1.205 432 F CB -0.881 38.134 39.000 0.025 0.000 0.986 432 F HN -0.159 nan 8.300 nan 0.000 0.470 433 D N -0.155 120.364 120.400 0.198 0.000 2.203 433 D HA -0.198 4.473 4.640 0.052 0.000 0.199 433 D C 1.454 177.786 176.300 0.054 0.000 0.997 433 D CA 1.282 55.333 54.000 0.084 0.000 0.863 433 D CB -0.566 40.257 40.800 0.038 0.000 0.928 433 D HN 0.221 nan 8.370 nan 0.000 0.458 434 N N -0.886 117.850 118.700 0.061 0.000 2.383 434 N HA 0.028 4.799 4.740 0.052 0.000 0.192 434 N C -0.612 174.914 175.510 0.026 0.000 1.141 434 N CA 0.252 53.324 53.050 0.036 0.000 0.851 434 N CB 0.518 39.027 38.487 0.035 0.000 0.976 434 N HN -0.030 nan 8.380 nan 0.000 0.465 435 T N -0.005 114.564 114.554 0.025 0.000 2.837 435 T HA 0.330 4.711 4.350 0.052 0.000 0.285 435 T C 0.254 174.953 174.700 -0.002 0.000 0.984 435 T CA -0.582 61.517 62.100 -0.002 0.000 1.049 435 T CB 2.054 70.902 68.868 -0.034 0.000 0.947 435 T HN -0.279 nan 8.240 nan 0.000 0.472 436 V N 2.978 122.888 119.914 -0.008 0.000 2.555 436 V HA 0.438 4.589 4.120 0.052 0.000 0.286 436 V C 0.956 177.049 176.094 -0.002 0.000 1.044 436 V CA -0.623 61.674 62.300 -0.005 0.000 1.026 436 V CB 0.566 32.384 31.823 -0.008 0.000 0.981 436 V HN 1.132 nan 8.190 nan 0.000 0.480 437 A N 6.260 129.085 122.820 0.008 0.000 2.346 437 A HA 0.617 4.968 4.320 0.052 0.000 0.255 437 A C -0.200 177.404 177.584 0.033 0.000 1.113 437 A CA -0.170 51.882 52.037 0.025 0.000 0.798 437 A CB 0.156 19.176 19.000 0.033 0.000 1.073 437 A HN 0.738 nan 8.150 nan 0.000 0.502 438 I N -0.048 120.552 120.570 0.050 0.000 2.436 438 I HA 0.355 4.556 4.170 0.052 0.000 0.289 438 I C -0.607 175.569 176.117 0.098 0.000 1.010 438 I CA -0.185 61.147 61.300 0.054 0.000 1.098 438 I CB 1.796 39.810 38.000 0.024 0.000 1.266 438 I HN 0.854 nan 8.210 nan 0.000 0.434 439 H N 6.987 126.053 119.070 -0.007 0.000 2.679 439 H HA 0.601 5.188 4.556 0.052 0.000 0.360 439 H C -2.599 172.728 175.328 -0.002 0.000 1.105 439 H CA -1.517 54.526 56.048 -0.009 0.000 1.196 439 H CB 2.062 31.815 29.762 -0.016 0.000 1.636 439 H HN 0.309 nan 8.280 nan 0.000 0.531 440 P HA 0.274 nan 4.420 nan 0.000 0.295 440 P C -1.163 176.015 177.300 -0.204 0.000 1.354 440 P CA -0.560 62.184 63.100 -0.593 0.000 0.814 440 P CB 1.198 32.523 31.700 -0.624 0.000 0.935 441 T N -1.597 112.891 114.554 -0.110 0.000 2.838 441 T HA 0.685 5.066 4.350 0.052 0.000 0.292 441 T C 0.732 175.449 174.700 0.028 0.000 1.113 441 T CA -0.274 61.820 62.100 -0.009 0.000 1.008 441 T CB 1.604 70.489 68.868 0.029 0.000 1.259 441 T HN 0.100 nan 8.240 nan 0.000 0.520 442 A N 0.319 123.209 122.820 0.117 0.000 1.943 442 A HA 0.525 4.876 4.320 0.052 0.000 0.213 442 A C 2.487 180.170 177.584 0.165 0.000 1.181 442 A CA 1.160 53.324 52.037 0.211 0.000 0.653 442 A CB -1.326 17.867 19.000 0.321 0.000 0.833 442 A HN 1.314 nan 8.150 nan 0.000 0.451 443 A N 1.282 124.219 122.820 0.195 0.000 1.978 443 A HA -0.213 4.138 4.320 0.052 0.000 0.220 443 A C 1.876 179.622 177.584 0.269 0.000 1.170 443 A CA 1.764 53.985 52.037 0.307 0.000 0.636 443 A CB -0.686 18.477 19.000 0.272 0.000 0.810 443 A HN 0.796 nan 8.150 nan 0.000 0.448 444 E N -0.322 119.956 120.200 0.131 0.000 2.338 444 E HA -0.173 4.208 4.350 0.052 0.000 0.197 444 E C 1.113 177.731 176.600 0.030 0.000 1.007 444 E CA 0.932 57.388 56.400 0.092 0.000 0.849 444 E CB -0.225 29.509 29.700 0.058 0.000 0.774 444 E HN 0.564 nan 8.360 nan 0.000 0.506 445 E N 0.220 120.379 120.200 -0.069 0.000 2.268 445 E HA -0.121 4.260 4.350 0.052 0.000 0.195 445 E C 1.288 177.816 176.600 -0.120 0.000 0.995 445 E CA 0.657 56.947 56.400 -0.184 0.000 0.836 445 E CB -0.159 29.336 29.700 -0.340 0.000 0.763 445 E HN 0.396 nan 8.360 nan 0.000 0.491 446 F N 0.233 120.191 119.950 0.013 0.000 2.456 446 F HA -0.077 4.481 4.527 0.052 0.000 0.298 446 F C 2.155 177.983 175.800 0.047 0.000 1.104 446 F CA 0.536 58.515 58.000 -0.034 0.000 1.435 446 F CB 0.036 38.819 39.000 -0.362 0.000 1.078 446 F HN -0.119 nan 8.300 nan 0.000 0.546 447 V N -2.878 117.156 119.914 0.201 0.000 3.542 447 V HA 0.235 4.386 4.120 0.052 0.000 0.296 447 V C 0.686 176.823 176.094 0.072 0.000 1.364 447 V CA 1.002 63.383 62.300 0.137 0.000 1.118 447 V CB -0.968 30.900 31.823 0.076 0.000 0.972 447 V HN 0.317 nan 8.190 nan 0.000 0.430 448 T N -2.819 111.758 114.554 0.037 0.000 3.460 448 T HA 0.479 4.860 4.350 0.052 0.000 0.304 448 T C 0.132 174.813 174.700 -0.031 0.000 0.991 448 T CA -0.305 61.790 62.100 -0.008 0.000 0.975 448 T CB -0.174 68.681 68.868 -0.022 0.000 1.196 448 T HN 0.285 nan 8.240 nan 0.000 0.490 449 M N 1.581 121.158 119.600 -0.039 0.000 2.250 449 M HA 0.572 5.083 4.480 0.052 0.000 0.344 449 M C 0.288 176.515 176.300 -0.121 0.000 1.150 449 M CA -0.312 54.954 55.300 -0.056 0.000 1.147 449 M CB 1.241 33.813 32.600 -0.047 0.000 1.498 449 M HN 0.179 nan 8.290 nan 0.000 0.461 450 R N 0.000 120.489 120.500 -0.019 0.000 2.786 450 R HA 0.000 4.371 4.340 0.052 0.000 0.208 450 R CA 0.000 56.114 56.100 0.023 0.000 0.921 450 R CB 0.000 30.312 30.300 0.020 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535