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 1wxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIGVVGKPNV GKSTFFSAAT LXXXXXXXXX XXXXXANVGV TYAITDHPCK DATA SEQUENCE ELGCSPNPQN YEYRNGLALI PVKXVDVAXX XXXXXXXXXX XXXFLDDLRX DATA SEQUENCE ASALIHVVDA TGKTDPEGQP TDYHDPVEDI EFLEREIDYW IYGILSKGWD DATA SEQUENCE KFAKRIKLQK IKLESAIAEH LSGIGVNEND VWEAXHKLNL PEDPTKWSQD DATA SEQUENCE DLLAFASEIR RVNKPXVIAA NKADAASDEQ IKRLVREEEK RGYIVIPTSA DATA SEQUENCE AAELTLRKAA KAGFIEYIPX XXXXXXXXXX XXXXXXALXV IKEKVLDRFG DATA SEQUENCE STGVQEVINR VVFDLLKLIP VYPVHDEXXX XXQFGNVLPH VFLXKKGSTP DATA SEQUENCE RDLAFKVHTD LGKGFLYAIN ARTKRRVGED YELQFNDIVK IVSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.621 176.600 0.036 0.000 1.382 2 E CA 0.000 56.419 56.400 0.031 0.000 0.976 2 E CB 0.000 29.722 29.700 0.037 0.000 0.812 3 I N 2.537 123.133 120.570 0.043 0.000 2.354 3 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 3 I C 0.546 176.704 176.117 0.069 0.000 0.989 3 I CA -0.709 60.622 61.300 0.051 0.000 1.188 3 I CB 1.767 39.800 38.000 0.055 0.000 1.342 3 I HN 0.589 nan 8.210 nan 0.000 0.457 4 G N 5.493 114.321 108.800 0.047 0.000 2.348 4 G HA2 0.560 4.520 3.960 -0.000 0.000 0.312 4 G HA3 0.560 4.520 3.960 -0.000 0.000 0.312 4 G C -0.751 174.163 174.900 0.024 0.000 1.126 4 G CA -0.326 44.791 45.100 0.029 0.000 0.865 4 G HN 0.347 nan 8.290 nan 0.000 0.474 5 V N 2.921 122.854 119.914 0.032 0.000 2.347 5 V HA 0.543 4.663 4.120 -0.000 0.000 0.280 5 V C 0.392 176.459 176.094 -0.045 0.000 1.021 5 V CA -0.570 61.741 62.300 0.018 0.000 0.847 5 V CB 0.817 32.731 31.823 0.152 0.000 0.990 5 V HN 0.802 nan 8.190 nan 0.000 0.444 6 V N 2.142 122.010 119.914 -0.077 0.000 3.074 6 V HA 1.168 5.288 4.120 -0.000 0.000 0.314 6 V C 0.067 176.119 176.094 -0.070 0.000 1.117 6 V CA -0.171 62.056 62.300 -0.122 0.000 1.014 6 V CB 1.769 33.460 31.823 -0.221 0.000 1.057 6 V HN 1.274 nan 8.190 nan 0.000 0.438 7 G N 1.290 110.051 108.800 -0.065 0.000 2.328 7 G HA2 0.378 4.338 3.960 -0.000 0.000 0.299 7 G HA3 0.378 4.338 3.960 -0.000 0.000 0.299 7 G C -1.210 173.716 174.900 0.044 0.000 1.435 7 G CA -0.501 44.653 45.100 0.091 0.000 0.865 7 G HN 1.249 nan 8.290 nan 0.000 0.601 8 K N 0.067 120.509 120.400 0.070 0.000 2.118 8 K HA 0.666 4.986 4.320 -0.000 0.000 0.240 8 K C -2.291 174.302 176.600 -0.011 0.000 1.035 8 K CA -1.213 55.073 56.287 -0.001 0.000 0.899 8 K CB 1.227 33.709 32.500 -0.031 0.000 1.085 8 K HN 0.360 nan 8.250 nan 0.000 0.498 9 P HA 0.102 nan 4.420 nan 0.000 0.281 9 P C -0.901 176.387 177.300 -0.019 0.000 1.249 9 P CA -0.259 62.827 63.100 -0.023 0.000 0.810 9 P CB 0.409 32.090 31.700 -0.032 0.000 1.008 10 N N -0.701 117.994 118.700 -0.009 0.000 2.850 10 N HA -0.121 4.619 4.740 -0.000 0.000 0.249 10 N C 0.682 176.193 175.510 0.001 0.000 1.060 10 N CA 1.211 54.258 53.050 -0.005 0.000 0.825 10 N CB -2.003 36.476 38.487 -0.014 0.000 1.132 10 N HN 0.440 nan 8.380 nan 0.000 0.564 11 V N -4.257 115.660 119.914 0.006 0.000 3.528 11 V HA 0.657 4.777 4.120 -0.000 0.000 0.294 11 V C 1.471 177.581 176.094 0.027 0.000 1.404 11 V CA 1.181 63.485 62.300 0.006 0.000 1.065 11 V CB 0.560 32.378 31.823 -0.008 0.000 0.904 11 V HN 0.553 nan 8.190 nan 0.000 0.435 12 G N 1.879 110.704 108.800 0.042 0.000 2.144 12 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 12 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 12 G C 0.780 175.751 174.900 0.118 0.000 0.988 12 G CA 0.775 45.920 45.100 0.074 0.000 0.659 12 G HN 0.855 nan 8.290 nan 0.000 0.522 13 K N 0.878 121.329 120.400 0.086 0.000 2.044 13 K HA -0.054 4.266 4.320 -0.000 0.000 0.210 13 K C 2.433 179.132 176.600 0.164 0.000 1.049 13 K CA 2.659 59.007 56.287 0.101 0.000 0.927 13 K CB -0.504 32.023 32.500 0.044 0.000 0.713 13 K HN 0.325 nan 8.250 nan 0.000 0.443 14 S N 0.123 115.892 115.700 0.114 0.000 2.383 14 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 14 S C 1.921 176.633 174.600 0.187 0.000 1.026 14 S CA 1.537 59.814 58.200 0.129 0.000 0.981 14 S CB -0.502 62.732 63.200 0.056 0.000 0.818 14 S HN 0.508 nan 8.310 nan 0.000 0.472 15 T N 2.001 116.640 114.554 0.142 0.000 2.708 15 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 15 T C 1.433 176.206 174.700 0.122 0.000 1.037 15 T CA 1.214 63.377 62.100 0.105 0.000 1.146 15 T CB -0.512 68.401 68.868 0.075 0.000 0.865 15 T HN 0.371 nan 8.240 nan 0.000 0.435 16 F N 1.172 121.154 119.950 0.053 0.000 2.091 16 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 16 F C 1.909 177.740 175.800 0.051 0.000 1.103 16 F CA 1.140 59.166 58.000 0.043 0.000 1.228 16 F CB -0.542 38.489 39.000 0.051 0.000 0.984 16 F HN 0.152 nan 8.300 nan 0.000 0.477 17 F N 0.468 120.564 119.950 0.243 0.000 2.075 17 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 17 F C 2.584 178.390 175.800 0.010 0.000 1.113 17 F CA 2.083 60.161 58.000 0.130 0.000 1.218 17 F CB -1.016 38.033 39.000 0.083 0.000 0.984 17 F HN -0.092 nan 8.300 nan 0.000 0.472 18 S N 0.711 116.483 115.700 0.120 0.000 2.365 18 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 18 S C 2.299 176.801 174.600 -0.164 0.000 1.039 18 S CA 1.365 59.557 58.200 -0.013 0.000 1.033 18 S CB -1.112 62.126 63.200 0.062 0.000 0.887 18 S HN 0.582 nan 8.310 nan 0.000 0.447 19 A N 1.482 124.203 122.820 -0.164 0.000 1.865 19 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 19 A C 2.309 179.718 177.584 -0.292 0.000 1.191 19 A CA 1.847 53.749 52.037 -0.225 0.000 0.623 19 A CB -1.087 17.758 19.000 -0.258 0.000 0.826 19 A HN 0.566 nan 8.150 nan 0.000 0.444 20 A N -0.992 121.593 122.820 -0.391 0.000 2.167 20 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 20 A C 1.972 179.344 177.584 -0.352 0.000 1.151 20 A CA 1.807 53.629 52.037 -0.358 0.000 0.735 20 A CB -0.713 18.062 19.000 -0.374 0.000 0.802 20 A HN 0.573 nan 8.150 nan 0.000 0.467 21 T N -1.601 112.663 114.554 -0.483 0.000 3.022 21 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 21 T C 0.887 175.422 174.700 -0.275 0.000 1.060 21 T CA -0.240 61.548 62.100 -0.519 0.000 1.013 21 T CB -0.296 67.953 68.868 -1.032 0.000 0.982 21 T HN 0.327 nan 8.240 nan 0.000 0.508 38 N N 0.333 118.974 118.700 -0.099 0.000 2.276 38 N HA 0.375 5.115 4.740 -0.000 0.000 0.212 38 N C -0.445 174.953 175.510 -0.185 0.000 1.127 38 N CA 0.402 53.319 53.050 -0.223 0.000 0.834 38 N CB 0.788 39.080 38.487 -0.325 0.000 1.014 38 N HN 0.266 nan 8.380 nan 0.000 0.491 39 V N -0.431 119.486 119.914 0.005 0.000 2.555 39 V HA 0.894 5.014 4.120 -0.000 0.000 0.302 39 V C 0.612 176.841 176.094 0.225 0.000 1.038 39 V CA -0.617 61.750 62.300 0.112 0.000 0.887 39 V CB 1.295 33.151 31.823 0.055 0.000 0.991 39 V HN 0.409 nan 8.190 nan 0.000 0.434 40 G N 1.905 110.883 108.800 0.297 0.000 2.975 40 G HA2 0.674 4.634 3.960 -0.000 0.000 0.291 40 G HA3 0.674 4.634 3.960 -0.000 0.000 0.291 40 G C -1.679 173.207 174.900 -0.022 0.000 1.334 40 G CA -0.613 44.558 45.100 0.119 0.000 0.843 40 G HN 0.755 nan 8.290 nan 0.000 0.548 41 V N -0.307 119.518 119.914 -0.148 0.000 2.577 41 V HA 0.749 4.869 4.120 -0.000 0.000 0.303 41 V C -0.105 175.758 176.094 -0.386 0.000 1.042 41 V CA 0.142 62.290 62.300 -0.252 0.000 0.872 41 V CB 1.453 33.107 31.823 -0.282 0.000 0.998 41 V HN 1.074 nan 8.190 nan 0.000 0.423 42 T N 5.247 119.575 114.554 -0.377 0.000 2.819 42 T HA 0.748 5.098 4.350 -0.000 0.000 0.271 42 T C -1.620 172.813 174.700 -0.445 0.000 0.986 42 T CA -0.222 61.683 62.100 -0.325 0.000 0.989 42 T CB 1.429 70.198 68.868 -0.164 0.000 1.396 42 T HN 0.605 nan 8.240 nan 0.000 0.597 43 Y N -0.647 119.637 120.300 -0.025 0.000 2.562 43 Y HA 0.658 5.208 4.550 -0.000 0.000 0.345 43 Y C -0.148 175.759 175.900 0.012 0.000 1.045 43 Y CA -1.121 56.982 58.100 0.005 0.000 1.028 43 Y CB 2.133 40.605 38.460 0.020 0.000 1.297 43 Y HN 0.756 nan 8.280 nan 0.000 0.463 44 A N 3.911 126.880 122.820 0.248 0.000 2.316 44 A HA 0.690 5.010 4.320 -0.000 0.000 0.324 44 A C -0.984 176.764 177.584 0.274 0.000 1.375 44 A CA -0.459 51.661 52.037 0.138 0.000 0.882 44 A CB -0.534 18.444 19.000 -0.036 0.000 1.152 44 A HN 0.645 nan 8.150 nan 0.000 0.512 45 I N 2.328 123.068 120.570 0.283 0.000 2.315 45 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 45 I C 0.573 176.910 176.117 0.367 0.000 1.006 45 I CA -0.006 61.462 61.300 0.280 0.000 1.265 45 I CB 1.695 39.803 38.000 0.180 0.000 1.387 45 I HN 0.613 nan 8.210 nan 0.000 0.475 46 T N 3.306 118.062 114.554 0.337 0.000 2.754 46 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 46 T C -1.305 173.529 174.700 0.223 0.000 1.205 46 T CA -0.705 61.547 62.100 0.255 0.000 1.009 46 T CB 1.492 70.489 68.868 0.215 0.000 1.368 46 T HN 0.429 nan 8.240 nan 0.000 0.509 47 D N 2.630 123.145 120.400 0.191 0.000 2.412 47 D HA 0.102 4.742 4.640 -0.000 0.000 0.257 47 D C 0.060 176.500 176.300 0.234 0.000 1.217 47 D CA 0.326 54.444 54.000 0.198 0.000 0.897 47 D CB 0.145 41.038 40.800 0.155 0.000 1.132 47 D HN 0.424 nan 8.370 nan 0.000 0.493 48 H N 4.931 124.118 119.070 0.194 0.000 2.764 48 H HA 0.040 4.596 4.556 -0.000 0.000 0.341 48 H C -1.498 173.873 175.328 0.071 0.000 1.072 48 H CA -1.574 54.588 56.048 0.189 0.000 1.444 48 H CB 1.358 31.335 29.762 0.358 0.000 1.458 48 H HN 0.133 nan 8.280 nan 0.000 0.572 49 P HA -0.184 nan 4.420 nan 0.000 0.219 49 P C 0.666 178.040 177.300 0.123 0.000 1.147 49 P CA 1.025 64.080 63.100 -0.076 0.000 0.821 49 P CB -0.267 31.175 31.700 -0.429 0.000 0.771 50 C N 1.136 120.673 119.300 0.396 0.000 3.247 50 C HA 0.186 4.646 4.460 -0.000 0.000 0.573 50 C C 1.304 176.382 174.990 0.145 0.000 1.106 50 C CA -0.127 58.967 59.018 0.126 0.000 1.209 50 C CB -2.275 25.362 27.740 -0.171 0.000 1.460 50 C HN 0.192 nan 8.230 nan 0.000 0.634 51 K N 1.039 121.509 120.400 0.118 0.000 3.239 51 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 51 K C 0.656 177.292 176.600 0.059 0.000 1.126 51 K CA 0.147 56.489 56.287 0.092 0.000 0.948 51 K CB 0.268 32.830 32.500 0.102 0.000 0.818 51 K HN 0.724 nan 8.250 nan 0.000 0.480 52 E N -0.338 119.888 120.200 0.044 0.000 3.182 52 E HA 0.063 4.412 4.350 -0.000 0.000 0.283 52 E C 0.163 176.775 176.600 0.020 0.000 1.167 52 E CA -0.056 56.362 56.400 0.030 0.000 2.016 52 E CB 0.119 29.836 29.700 0.029 0.000 2.094 52 E HN 0.201 nan 8.360 nan 0.000 1.000 53 L N 0.927 122.158 121.223 0.012 0.000 2.749 53 L HA 0.546 4.886 4.340 -0.000 0.000 0.242 53 L C 0.676 177.544 176.870 -0.004 0.000 1.103 53 L CA 0.629 55.472 54.840 0.005 0.000 0.906 53 L CB 1.076 43.136 42.059 0.002 0.000 1.228 53 L HN 0.228 nan 8.230 nan 0.000 0.517 54 G N 0.031 108.826 108.800 -0.009 0.000 2.442 54 G HA2 0.363 4.323 3.960 -0.000 0.000 0.249 54 G HA3 0.363 4.323 3.960 -0.000 0.000 0.249 54 G C -1.202 173.675 174.900 -0.039 0.000 1.263 54 G CA -0.012 45.070 45.100 -0.031 0.000 0.846 54 G HN 0.263 nan 8.290 nan 0.000 0.555 55 C N 0.413 119.672 119.300 -0.069 0.000 3.284 55 C HA 0.559 5.019 4.460 -0.000 0.000 0.338 55 C C 0.246 175.177 174.990 -0.098 0.000 1.237 55 C CA -0.157 58.822 59.018 -0.065 0.000 1.276 55 C CB 0.597 28.327 27.740 -0.018 0.000 1.601 55 C HN 1.503 nan 8.230 nan 0.000 0.494 56 S N 3.082 118.726 115.700 -0.093 0.000 3.242 56 S HA -0.132 4.338 4.470 -0.000 0.000 0.357 56 S C -2.481 172.033 174.600 -0.144 0.000 0.897 56 S CA 0.402 58.551 58.200 -0.085 0.000 1.349 56 S CB -1.273 61.911 63.200 -0.028 0.000 0.981 56 S HN 0.743 nan 8.310 nan 0.000 0.558 57 P HA 0.363 nan 4.420 nan 0.000 0.282 57 P C -0.516 176.709 177.300 -0.125 0.000 1.249 57 P CA -0.781 62.189 63.100 -0.217 0.000 0.806 57 P CB 0.461 31.957 31.700 -0.339 0.000 0.984 58 N N 2.773 121.442 118.700 -0.051 0.000 2.955 58 N HA 0.238 4.978 4.740 -0.000 0.000 0.242 58 N C -2.290 173.170 175.510 -0.082 0.000 1.123 58 N CA -1.528 51.487 53.050 -0.058 0.000 0.949 58 N CB -0.016 38.456 38.487 -0.024 0.000 1.214 58 N HN 0.333 nan 8.380 nan 0.000 0.504 59 P HA -0.016 nan 4.420 nan 0.000 0.269 59 P C -0.439 176.654 177.300 -0.345 0.000 1.209 59 P CA 0.136 62.935 63.100 -0.502 0.000 0.776 59 P CB 1.628 32.555 31.700 -1.289 0.000 0.876 60 Q N 1.812 121.453 119.800 -0.266 0.000 2.577 60 Q HA 0.007 4.347 4.340 -0.000 0.000 0.242 60 Q C 1.364 177.331 176.000 -0.055 0.000 0.818 60 Q CA 0.301 55.991 55.803 -0.187 0.000 0.962 60 Q CB -0.148 28.415 28.738 -0.292 0.000 1.272 60 Q HN 0.509 nan 8.270 nan 0.000 0.593 61 N N 0.347 119.086 118.700 0.065 0.000 2.373 61 N HA -0.035 4.704 4.740 -0.000 0.000 0.181 61 N C 0.573 176.220 175.510 0.229 0.000 1.082 61 N CA 0.535 53.680 53.050 0.158 0.000 0.885 61 N CB 0.029 38.609 38.487 0.155 0.000 0.977 61 N HN 0.284 nan 8.380 nan 0.000 0.462 62 Y N -1.048 119.253 120.300 0.001 0.000 3.300 62 Y HA 0.733 5.282 4.550 -0.000 0.000 0.297 62 Y C -0.679 175.252 175.900 0.052 0.000 1.747 62 Y CA -1.646 56.489 58.100 0.058 0.000 0.937 62 Y CB 0.326 38.819 38.460 0.055 0.000 1.377 62 Y HN -0.009 nan 8.280 nan 0.000 0.662 63 E N -0.301 119.827 120.200 -0.120 0.000 2.354 63 E HA 0.230 4.580 4.350 -0.000 0.000 0.283 63 E C -2.311 174.345 176.600 0.093 0.000 0.938 63 E CA -0.699 55.575 56.400 -0.210 0.000 0.777 63 E CB 2.099 31.689 29.700 -0.182 0.000 1.222 63 E HN 0.721 nan 8.360 nan 0.000 0.423 64 Y N 3.480 123.697 120.300 -0.138 0.000 2.307 64 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 64 Y C -0.211 175.663 175.900 -0.044 0.000 1.238 64 Y CA -0.541 57.544 58.100 -0.024 0.000 1.280 64 Y CB 1.069 39.454 38.460 -0.125 0.000 1.248 64 Y HN 0.588 nan 8.280 nan 0.000 0.508 65 R N 3.971 124.197 120.500 -0.457 0.000 3.072 65 R HA 0.068 4.408 4.340 -0.000 0.000 0.293 65 R C -1.276 174.767 176.300 -0.428 0.000 1.210 65 R CA -0.547 55.325 56.100 -0.379 0.000 1.121 65 R CB 0.141 30.341 30.300 -0.167 0.000 1.286 65 R HN 0.897 nan 8.270 nan 0.000 0.393 66 N N 2.312 120.742 118.700 -0.450 0.000 2.699 66 N HA -0.209 4.531 4.740 -0.000 0.000 0.256 66 N C 0.610 175.984 175.510 -0.227 0.000 0.993 66 N CA 2.092 54.979 53.050 -0.271 0.000 0.759 66 N CB -0.769 37.669 38.487 -0.081 0.000 0.906 66 N HN 1.057 nan 8.380 nan 0.000 0.541 67 G N -1.695 106.879 108.800 -0.377 0.000 2.168 67 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 67 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 67 G C -0.020 174.970 174.900 0.149 0.000 0.997 67 G CA 0.674 45.783 45.100 0.016 0.000 0.708 67 G HN 0.487 nan 8.290 nan 0.000 0.520 68 L N -0.252 121.019 121.223 0.079 0.000 2.381 68 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 68 L C 0.457 177.530 176.870 0.338 0.000 0.997 68 L CA -0.804 54.156 54.840 0.200 0.000 0.818 68 L CB 2.219 44.337 42.059 0.098 0.000 1.310 68 L HN 0.234 nan 8.230 nan 0.000 0.416 69 A N 3.423 126.481 122.820 0.397 0.000 2.260 69 A HA 0.678 4.998 4.320 -0.000 0.000 0.308 69 A C -0.815 176.950 177.584 0.302 0.000 1.254 69 A CA -0.337 51.967 52.037 0.446 0.000 0.874 69 A CB 0.275 19.471 19.000 0.328 0.000 1.153 69 A HN 0.509 nan 8.150 nan 0.000 0.527 70 L N 4.468 125.848 121.223 0.262 0.000 2.321 70 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 70 L C -0.353 176.641 176.870 0.207 0.000 1.050 70 L CA 0.379 55.277 54.840 0.098 0.000 0.893 70 L CB 0.494 42.412 42.059 -0.236 0.000 1.272 70 L HN 0.588 nan 8.230 nan 0.000 0.435 71 I N 5.089 125.839 120.570 0.301 0.000 2.352 71 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 71 I C -1.844 174.516 176.117 0.405 0.000 1.036 71 I CA -1.851 59.625 61.300 0.293 0.000 1.336 71 I CB 0.879 38.953 38.000 0.124 0.000 1.407 71 I HN 0.334 nan 8.210 nan 0.000 0.497 72 P HA 0.141 nan 4.420 nan 0.000 0.271 72 P C -0.745 176.524 177.300 -0.052 0.000 1.218 72 P CA -0.042 63.070 63.100 0.019 0.000 0.780 72 P CB 1.569 33.284 31.700 0.025 0.000 0.901 73 V N 2.677 122.493 119.914 -0.163 0.000 2.777 73 V HA 0.230 4.350 4.120 -0.000 0.000 0.306 73 V C 0.595 176.632 176.094 -0.095 0.000 1.112 73 V CA -0.857 61.390 62.300 -0.089 0.000 0.917 73 V CB 2.100 33.883 31.823 -0.066 0.000 1.018 73 V HN 0.501 nan 8.190 nan 0.000 0.426 77 D N 3.358 123.335 120.400 -0.706 0.000 2.483 77 D HA 0.236 4.876 4.640 -0.000 0.000 0.220 77 D C -0.086 175.963 176.300 -0.420 0.000 1.173 77 D CA 0.134 53.655 54.000 -0.798 0.000 0.964 77 D CB 1.249 41.294 40.800 -1.259 0.000 1.046 77 D HN 0.322 nan 8.370 nan 0.000 0.517 78 V N 3.144 122.904 119.914 -0.257 0.000 2.381 78 V HA 0.528 4.648 4.120 -0.000 0.000 0.257 78 V C 0.726 176.701 176.094 -0.199 0.000 1.057 78 V CA 0.113 62.286 62.300 -0.211 0.000 1.013 78 V CB -0.294 31.442 31.823 -0.146 0.000 1.069 78 V HN 0.684 nan 8.190 nan 0.000 0.484 96 L N 2.976 124.235 121.223 0.059 0.000 2.544 96 L HA 0.145 4.485 4.340 -0.000 0.000 0.240 96 L C 0.665 177.411 176.870 -0.205 0.000 1.421 96 L CA 0.791 55.577 54.840 -0.090 0.000 1.206 96 L CB -0.505 41.470 42.059 -0.140 0.000 1.463 96 L HN 0.210 nan 8.230 nan 0.000 0.437 97 D N -2.683 117.662 120.400 -0.092 0.000 2.636 97 D HA 0.003 4.643 4.640 -0.000 0.000 0.270 97 D C 0.168 176.454 176.300 -0.022 0.000 1.430 97 D CA -0.147 53.774 54.000 -0.132 0.000 0.796 97 D CB 0.359 41.126 40.800 -0.056 0.000 1.117 97 D HN 0.200 nan 8.370 nan 0.000 0.480 98 D N 0.875 121.254 120.400 -0.036 0.000 2.333 98 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 98 D C 2.168 178.439 176.300 -0.048 0.000 0.984 98 D CA 0.324 54.302 54.000 -0.036 0.000 0.873 98 D CB 0.663 41.394 40.800 -0.116 0.000 0.935 98 D HN 0.366 nan 8.370 nan 0.000 0.521 99 L N -1.038 120.135 121.223 -0.084 0.000 2.477 99 L HA 0.254 4.594 4.340 -0.000 0.000 0.220 99 L C 1.223 178.109 176.870 0.028 0.000 1.106 99 L CA 0.063 54.870 54.840 -0.055 0.000 0.851 99 L CB -0.493 41.499 42.059 -0.111 0.000 0.994 99 L HN -0.271 nan 8.230 nan 0.000 0.462 103 S N -0.016 115.711 115.700 0.045 0.000 2.478 103 S HA 0.508 4.978 4.470 -0.000 0.000 0.222 103 S C 0.820 175.443 174.600 0.038 0.000 1.008 103 S CA 1.140 59.364 58.200 0.039 0.000 0.928 103 S CB 0.135 63.354 63.200 0.032 0.000 0.781 103 S HN 2.006 nan 8.310 nan 0.000 0.518 104 A N 0.394 123.238 122.820 0.040 0.000 2.601 104 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 104 A C -1.979 175.630 177.584 0.041 0.000 1.075 104 A CA -0.771 51.291 52.037 0.042 0.000 0.671 104 A CB 0.782 19.804 19.000 0.037 0.000 1.277 104 A HN 0.187 nan 8.150 nan 0.000 0.417 105 L N 0.597 121.847 121.223 0.045 0.000 2.381 105 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 105 L C -0.913 175.973 176.870 0.027 0.000 0.997 105 L CA -0.456 54.402 54.840 0.030 0.000 0.818 105 L CB 2.147 44.218 42.059 0.020 0.000 1.310 105 L HN 0.608 nan 8.230 nan 0.000 0.416 106 I N 2.021 122.584 120.570 -0.011 0.000 2.330 106 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 106 I C -0.571 175.505 176.117 -0.069 0.000 1.025 106 I CA -0.491 60.765 61.300 -0.073 0.000 1.197 106 I CB 0.724 38.617 38.000 -0.179 0.000 1.358 106 I HN 0.516 nan 8.210 nan 0.000 0.467 107 H N 7.094 126.073 119.070 -0.152 0.000 2.761 107 H HA 0.311 4.867 4.556 -0.000 0.000 0.284 107 H C -0.874 174.335 175.328 -0.199 0.000 1.105 107 H CA -0.597 55.359 56.048 -0.153 0.000 1.352 107 H CB 0.668 30.354 29.762 -0.127 0.000 1.423 107 H HN 0.214 nan 8.280 nan 0.000 0.464 108 V N 7.315 127.253 119.914 0.040 0.000 2.488 108 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 108 V C 0.468 176.467 176.094 -0.157 0.000 1.046 108 V CA -0.196 62.020 62.300 -0.139 0.000 0.986 108 V CB 0.627 32.374 31.823 -0.127 0.000 0.989 108 V HN 0.627 nan 8.190 nan 0.000 0.475 109 V N 1.281 121.056 119.914 -0.231 0.000 3.102 109 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 109 V C -0.500 175.517 176.094 -0.128 0.000 1.135 109 V CA -0.974 61.190 62.300 -0.226 0.000 1.022 109 V CB 2.270 33.887 31.823 -0.344 0.000 1.056 109 V HN 0.657 nan 8.190 nan 0.000 0.436 110 D N 1.536 121.876 120.400 -0.100 0.000 2.422 110 D HA 0.495 5.135 4.640 -0.000 0.000 0.227 110 D C 1.082 177.345 176.300 -0.062 0.000 1.190 110 D CA 0.524 54.488 54.000 -0.060 0.000 0.905 110 D CB 1.379 42.154 40.800 -0.042 0.000 1.034 110 D HN 0.884 nan 8.370 nan 0.000 0.507 111 A N 2.973 125.766 122.820 -0.044 0.000 1.940 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 111 A C 2.103 179.699 177.584 0.021 0.000 1.176 111 A CA 2.113 54.136 52.037 -0.023 0.000 0.631 111 A CB -0.745 18.247 19.000 -0.013 0.000 0.814 111 A HN 0.634 nan 8.150 nan 0.000 0.446 112 T N -3.418 111.156 114.554 0.034 0.000 2.962 112 T HA 0.235 4.585 4.350 -0.000 0.000 0.270 112 T C 1.570 176.327 174.700 0.094 0.000 1.088 112 T CA 1.278 63.422 62.100 0.075 0.000 1.127 112 T CB -0.772 68.135 68.868 0.065 0.000 0.883 112 T HN 1.784 nan 8.240 nan 0.000 0.493 113 G N 1.157 109.956 108.800 -0.003 0.000 2.203 113 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 113 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 113 G C 0.480 175.346 174.900 -0.057 0.000 1.012 113 G CA 0.516 45.535 45.100 -0.136 0.000 0.749 113 G HN 0.584 nan 8.290 nan 0.000 0.512 114 K N 0.712 121.125 120.400 0.021 0.000 2.500 114 K HA 0.324 4.644 4.320 -0.000 0.000 0.206 114 K C 1.007 177.613 176.600 0.010 0.000 1.034 114 K CA 0.791 57.103 56.287 0.042 0.000 1.179 114 K CB 0.267 32.800 32.500 0.055 0.000 0.884 114 K HN 0.597 nan 8.250 nan 0.000 0.493 115 T N -3.073 111.476 114.554 -0.008 0.000 2.863 115 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 115 T C -0.405 174.260 174.700 -0.058 0.000 1.009 115 T CA -1.141 60.943 62.100 -0.027 0.000 0.989 115 T CB 2.072 70.925 68.868 -0.025 0.000 1.004 115 T HN -0.121 nan 8.240 nan 0.000 0.455 116 D N 1.738 122.062 120.400 -0.128 0.000 2.358 116 D HA 0.336 4.975 4.640 -0.000 0.000 0.244 116 D C -1.391 174.717 176.300 -0.320 0.000 1.163 116 D CA -1.876 51.957 54.000 -0.277 0.000 0.945 116 D CB 0.992 41.668 40.800 -0.208 0.000 1.152 116 D HN 0.194 nan 8.370 nan 0.000 0.451 117 P HA -0.102 nan 4.420 nan 0.000 0.216 117 P C 0.237 177.366 177.300 -0.285 0.000 1.150 117 P CA 1.269 64.147 63.100 -0.370 0.000 0.837 117 P CB 0.210 31.663 31.700 -0.410 0.000 0.786 118 E N -1.692 118.363 120.200 -0.243 0.000 2.482 118 E HA 0.198 4.548 4.350 -0.000 0.000 0.196 118 E C 1.122 177.643 176.600 -0.131 0.000 1.047 118 E CA 0.692 56.985 56.400 -0.179 0.000 0.869 118 E CB -0.725 28.890 29.700 -0.143 0.000 0.836 118 E HN 0.138 nan 8.360 nan 0.000 0.520 119 G N 0.897 109.619 108.800 -0.129 0.000 2.203 119 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 119 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 119 G C -0.291 174.568 174.900 -0.068 0.000 1.058 119 G CA -0.227 44.822 45.100 -0.086 0.000 0.781 119 G HN 0.221 nan 8.290 nan 0.000 0.496 120 Q N -0.494 119.258 119.800 -0.078 0.000 2.394 120 Q HA 0.518 4.858 4.340 -0.000 0.000 0.273 120 Q C -2.610 173.359 176.000 -0.052 0.000 1.089 120 Q CA -2.364 53.405 55.803 -0.058 0.000 0.812 120 Q CB 2.521 31.225 28.738 -0.058 0.000 1.353 120 Q HN 0.086 nan 8.270 nan 0.000 0.438 121 P HA -0.146 nan 4.420 nan 0.000 0.263 121 P C -0.647 176.640 177.300 -0.022 0.000 1.162 121 P CA 0.777 63.865 63.100 -0.019 0.000 0.758 121 P CB 0.476 32.170 31.700 -0.010 0.000 0.773 122 T N 0.326 114.876 114.554 -0.007 0.000 2.769 122 T HA 0.213 4.563 4.350 -0.000 0.000 0.306 122 T C 0.513 175.238 174.700 0.042 0.000 1.400 122 T CA -0.425 61.676 62.100 0.003 0.000 1.007 122 T CB 1.148 70.004 68.868 -0.021 0.000 1.392 122 T HN 0.262 nan 8.240 nan 0.000 0.500 123 D N -0.169 120.270 120.400 0.064 0.000 2.123 123 D HA 0.075 4.715 4.640 -0.000 0.000 0.200 123 D C -0.301 176.124 176.300 0.209 0.000 0.976 123 D CA 1.268 55.331 54.000 0.105 0.000 0.831 123 D CB 0.196 41.050 40.800 0.091 0.000 0.974 123 D HN 0.386 nan 8.370 nan 0.000 0.469 124 Y N -0.668 119.654 120.300 0.037 0.000 2.314 124 Y HA 0.314 4.864 4.550 -0.000 0.000 0.317 124 Y C -2.013 173.948 175.900 0.102 0.000 1.234 124 Y CA -1.068 57.062 58.100 0.049 0.000 1.111 124 Y CB 0.612 39.087 38.460 0.026 0.000 1.283 124 Y HN -0.034 nan 8.280 nan 0.000 0.418 125 H N 4.459 123.143 119.070 -0.644 0.000 3.013 125 H HA 0.331 4.887 4.556 -0.000 0.000 0.326 125 H C -1.178 173.758 175.328 -0.654 0.000 0.973 125 H CA -0.738 55.008 56.048 -0.503 0.000 1.369 125 H CB 0.856 30.465 29.762 -0.255 0.000 1.598 125 H HN 0.628 nan 8.280 nan 0.000 0.518 126 D N 5.838 125.675 120.400 -0.937 0.000 2.502 126 D HA -0.020 4.620 4.640 -0.000 0.000 0.249 126 D C -1.508 174.443 176.300 -0.580 0.000 1.188 126 D CA -1.415 52.197 54.000 -0.646 0.000 0.890 126 D CB 1.399 41.995 40.800 -0.340 0.000 1.140 126 D HN 0.446 nan 8.370 nan 0.000 0.505 127 P HA -0.142 nan 4.420 nan 0.000 0.218 127 P C 1.464 178.618 177.300 -0.243 0.000 1.148 127 P CA 0.427 63.362 63.100 -0.276 0.000 0.822 127 P CB 0.291 31.866 31.700 -0.208 0.000 0.784 128 V N 0.266 120.056 119.914 -0.207 0.000 2.944 128 V HA -0.208 3.912 4.120 -0.000 0.000 0.265 128 V C 2.049 178.071 176.094 -0.120 0.000 1.125 128 V CA 1.675 63.887 62.300 -0.147 0.000 1.145 128 V CB -1.044 30.721 31.823 -0.097 0.000 0.725 128 V HN 0.231 nan 8.190 nan 0.000 0.510 129 E N -0.943 119.151 120.200 -0.177 0.000 2.307 129 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 129 E C 1.578 178.189 176.600 0.018 0.000 0.975 129 E CA 0.340 56.682 56.400 -0.097 0.000 0.878 129 E CB -0.012 29.583 29.700 -0.175 0.000 0.845 129 E HN 0.616 nan 8.360 nan 0.000 0.488 130 D N 0.873 121.263 120.400 -0.017 0.000 2.234 130 D HA 0.015 4.654 4.640 -0.000 0.000 0.205 130 D C 2.043 178.453 176.300 0.183 0.000 0.962 130 D CA 0.351 54.417 54.000 0.110 0.000 0.855 130 D CB 0.297 41.123 40.800 0.042 0.000 0.951 130 D HN 0.199 nan 8.370 nan 0.000 0.500 131 I N 1.016 121.593 120.570 0.013 0.000 2.202 131 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 131 I C 2.503 178.658 176.117 0.064 0.000 1.091 131 I CA 0.909 62.194 61.300 -0.025 0.000 1.368 131 I CB -0.157 37.695 38.000 -0.247 0.000 1.058 131 I HN -0.081 nan 8.210 nan 0.000 0.410 132 E N 0.702 120.941 120.200 0.066 0.000 2.110 132 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 132 E C 2.106 178.775 176.600 0.115 0.000 0.988 132 E CA 1.218 57.673 56.400 0.092 0.000 0.804 132 E CB -0.071 29.673 29.700 0.074 0.000 0.745 132 E HN 0.363 nan 8.360 nan 0.000 0.458 133 F N 1.667 121.637 119.950 0.034 0.000 2.025 133 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 133 F C 2.235 178.054 175.800 0.031 0.000 1.132 133 F CA 1.513 59.530 58.000 0.029 0.000 1.191 133 F CB -0.594 38.427 39.000 0.035 0.000 0.963 133 F HN -0.019 nan 8.300 nan 0.000 0.481 134 L N 0.225 121.535 121.223 0.145 0.000 2.021 134 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 134 L C 2.462 179.295 176.870 -0.062 0.000 1.074 134 L CA 2.285 57.116 54.840 -0.015 0.000 0.760 134 L CB -0.688 41.359 42.059 -0.019 0.000 0.889 134 L HN 0.377 nan 8.230 nan 0.000 0.433 135 E N -0.118 120.100 120.200 0.030 0.000 2.048 135 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 135 E C 2.202 178.829 176.600 0.044 0.000 1.021 135 E CA 2.100 58.547 56.400 0.078 0.000 0.825 135 E CB -0.039 29.741 29.700 0.133 0.000 0.756 135 E HN 0.406 nan 8.360 nan 0.000 0.454 136 R N 0.123 120.619 120.500 -0.007 0.000 2.096 136 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 136 R C 2.351 178.678 176.300 0.046 0.000 1.127 136 R CA 1.298 57.422 56.100 0.041 0.000 0.968 136 R CB -0.164 30.079 30.300 -0.095 0.000 0.861 136 R HN 0.202 nan 8.270 nan 0.000 0.440 137 E N 0.817 120.919 120.200 -0.163 0.000 2.110 137 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 137 E C 2.045 178.710 176.600 0.109 0.000 0.988 137 E CA 1.105 57.435 56.400 -0.118 0.000 0.804 137 E CB -0.082 29.431 29.700 -0.311 0.000 0.745 137 E HN 0.411 nan 8.360 nan 0.000 0.458 138 I N 1.167 121.810 120.570 0.122 0.000 2.353 138 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 138 I C 1.815 178.106 176.117 0.290 0.000 1.119 138 I CA 0.851 62.329 61.300 0.296 0.000 1.417 138 I CB -0.119 38.009 38.000 0.213 0.000 1.078 138 I HN -0.086 nan 8.210 nan 0.000 0.421 139 D N 0.343 120.849 120.400 0.176 0.000 2.097 139 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 139 D C 2.044 178.363 176.300 0.031 0.000 0.989 139 D CA 1.679 55.719 54.000 0.067 0.000 0.827 139 D CB -0.258 40.569 40.800 0.044 0.000 0.966 139 D HN 0.284 nan 8.370 nan 0.000 0.456 140 Y N -0.947 119.402 120.300 0.081 0.000 2.373 140 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 140 Y C 2.010 178.051 175.900 0.235 0.000 1.129 140 Y CA 0.318 58.512 58.100 0.156 0.000 1.226 140 Y CB -0.526 37.992 38.460 0.096 0.000 1.000 140 Y HN 0.145 nan 8.280 nan 0.000 0.549 141 W N 1.209 122.594 121.300 0.141 0.000 2.333 141 W HA -0.226 4.434 4.660 0.000 0.000 0.316 141 W C 1.856 178.387 176.519 0.020 0.000 1.215 141 W CA 1.852 59.237 57.345 0.066 0.000 1.278 141 W CB -0.806 28.672 29.460 0.030 0.000 1.154 141 W HN 0.000 nan 8.180 nan 0.000 0.486 142 I N -0.085 120.241 120.570 -0.407 0.000 2.163 142 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 142 I C 2.495 178.442 176.117 -0.284 0.000 1.085 142 I CA 2.109 63.081 61.300 -0.547 0.000 1.347 142 I CB -1.441 36.322 38.000 -0.394 0.000 1.044 142 I HN 0.105 nan 8.210 nan 0.000 0.408 143 Y N 2.248 122.387 120.300 -0.268 0.000 2.181 143 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 143 Y C 2.429 178.218 175.900 -0.185 0.000 1.146 143 Y CA 1.574 59.526 58.100 -0.248 0.000 1.164 143 Y CB -0.859 37.392 38.460 -0.347 0.000 0.982 143 Y HN 0.060 nan 8.280 nan 0.000 0.515 144 G N 0.680 109.308 108.800 -0.287 0.000 2.422 144 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 144 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 144 G C 1.722 176.445 174.900 -0.296 0.000 1.146 144 G CA 1.207 46.111 45.100 -0.326 0.000 0.769 144 G HN 0.526 nan 8.290 nan 0.000 0.547 145 I N 0.145 120.540 120.570 -0.293 0.000 2.286 145 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 145 I C 2.621 178.519 176.117 -0.365 0.000 1.115 145 I CA 0.676 61.790 61.300 -0.310 0.000 1.392 145 I CB -0.146 37.600 38.000 -0.423 0.000 1.065 145 I HN 0.158 nan 8.210 nan 0.000 0.418 146 L N -0.717 120.277 121.223 -0.382 0.000 2.049 146 L HA -0.130 4.210 4.340 -0.000 0.000 0.203 146 L C 2.708 179.496 176.870 -0.138 0.000 1.074 146 L CA 0.986 55.660 54.840 -0.278 0.000 0.749 146 L CB -0.600 41.256 42.059 -0.338 0.000 0.907 146 L HN 0.111 nan 8.230 nan 0.000 0.439 147 S N -0.252 115.188 115.700 -0.433 0.000 2.348 147 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 147 S C 0.873 175.430 174.600 -0.072 0.000 1.033 147 S CA 0.973 58.943 58.200 -0.385 0.000 1.010 147 S CB -0.119 62.504 63.200 -0.962 0.000 0.891 147 S HN 0.184 nan 8.310 nan 0.000 0.442 148 K N 0.745 121.074 120.400 -0.119 0.000 2.430 148 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 148 K C 1.047 177.688 176.600 0.069 0.000 1.063 148 K CA 0.562 56.843 56.287 -0.010 0.000 1.071 148 K CB 0.065 32.554 32.500 -0.019 0.000 0.899 148 K HN 0.471 nan 8.250 nan 0.000 0.473 149 G N 3.116 111.965 108.800 0.081 0.000 2.268 149 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.240 149 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.240 149 G C 0.654 175.609 174.900 0.093 0.000 1.010 149 G CA 0.094 45.237 45.100 0.072 0.000 0.618 149 G HN 0.872 nan 8.290 nan 0.000 0.516 150 W N 1.700 122.976 121.300 -0.039 0.000 2.504 150 W HA -0.036 4.624 4.660 -0.000 0.000 0.257 150 W C 1.232 177.773 176.519 0.037 0.000 1.225 150 W CA 1.691 59.010 57.345 -0.042 0.000 1.205 150 W CB -0.001 29.404 29.460 -0.091 0.000 1.137 150 W HN 0.407 nan 8.180 nan 0.000 0.612 151 D N 0.140 120.522 120.400 -0.030 0.000 2.201 151 D HA -0.067 4.573 4.640 -0.000 0.000 0.209 151 D C 0.792 177.003 176.300 -0.148 0.000 0.961 151 D CA 0.789 54.738 54.000 -0.086 0.000 0.861 151 D CB 0.155 40.965 40.800 0.017 0.000 0.997 151 D HN 0.132 nan 8.370 nan 0.000 0.486 152 K N 0.032 120.377 120.400 -0.092 0.000 2.911 152 K HA 0.058 4.378 4.320 -0.000 0.000 0.239 152 K C 0.345 176.893 176.600 -0.087 0.000 1.090 152 K CA -0.196 56.034 56.287 -0.095 0.000 1.225 152 K CB 0.208 32.675 32.500 -0.056 0.000 1.087 152 K HN 0.156 nan 8.250 nan 0.000 0.464 153 F N -1.101 118.602 119.950 -0.411 0.000 2.671 153 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 153 F C 1.783 177.216 175.800 -0.612 0.000 0.935 153 F CA 0.121 57.817 58.000 -0.507 0.000 1.136 153 F CB 0.187 38.829 39.000 -0.596 0.000 0.929 153 F HN -0.003 nan 8.300 nan 0.000 0.659 154 A N 0.946 123.439 122.820 -0.544 0.000 1.969 154 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 154 A C 1.935 179.280 177.584 -0.399 0.000 1.169 154 A CA 1.585 53.287 52.037 -0.558 0.000 0.635 154 A CB -0.490 18.215 19.000 -0.491 0.000 0.810 154 A HN 0.446 nan 8.150 nan 0.000 0.445 155 K N -1.202 119.009 120.400 -0.315 0.000 2.356 155 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 155 K C 1.558 178.011 176.600 -0.244 0.000 1.037 155 K CA -0.131 56.019 56.287 -0.228 0.000 1.014 155 K CB 0.178 32.584 32.500 -0.157 0.000 0.815 155 K HN 0.176 nan 8.250 nan 0.000 0.507 156 R N 1.262 121.572 120.500 -0.317 0.000 2.340 156 R HA 0.105 4.445 4.340 -0.000 0.000 0.215 156 R C 0.722 176.810 176.300 -0.353 0.000 1.017 156 R CA 0.484 56.403 56.100 -0.303 0.000 1.111 156 R CB -0.020 30.093 30.300 -0.311 0.000 1.049 156 R HN 0.257 nan 8.270 nan 0.000 0.490 157 I N -1.959 118.395 120.570 -0.360 0.000 5.144 157 I HA -0.056 4.114 4.170 -0.000 0.000 0.368 157 I C 1.588 177.550 176.117 -0.258 0.000 1.191 157 I CA -0.073 61.004 61.300 -0.372 0.000 1.502 157 I CB 0.231 37.867 38.000 -0.608 0.000 1.842 157 I HN -0.085 nan 8.210 nan 0.000 0.617 158 K N 1.625 121.891 120.400 -0.224 0.000 2.314 158 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 158 K C 1.882 178.414 176.600 -0.113 0.000 1.045 158 K CA 0.920 57.117 56.287 -0.149 0.000 0.988 158 K CB 0.858 33.279 32.500 -0.131 0.000 0.783 158 K HN 0.323 nan 8.250 nan 0.000 0.484 159 L N -0.258 120.892 121.223 -0.123 0.000 2.467 159 L HA 0.075 4.414 4.340 -0.000 0.000 0.213 159 L C 1.950 178.762 176.870 -0.096 0.000 1.053 159 L CA 0.363 55.146 54.840 -0.095 0.000 0.847 159 L CB 0.112 42.118 42.059 -0.088 0.000 1.075 159 L HN 0.092 nan 8.230 nan 0.000 0.479 160 Q N 0.262 119.988 119.800 -0.123 0.000 2.437 160 Q HA -0.121 4.219 4.340 -0.000 0.000 0.210 160 Q C 0.012 175.945 176.000 -0.112 0.000 0.972 160 Q CA 0.430 56.162 55.803 -0.118 0.000 0.903 160 Q CB 0.377 29.027 28.738 -0.146 0.000 0.967 160 Q HN 0.249 nan 8.270 nan 0.000 0.486 161 K N -0.778 119.551 120.400 -0.118 0.000 3.274 161 K HA -0.217 4.103 4.320 -0.000 0.000 0.300 161 K C -0.101 176.440 176.600 -0.099 0.000 1.230 161 K CA 0.643 56.873 56.287 -0.095 0.000 0.884 161 K CB -2.395 30.066 32.500 -0.066 0.000 1.242 161 K HN 0.360 nan 8.250 nan 0.000 0.467 162 I N 1.105 121.591 120.570 -0.140 0.000 3.094 162 I HA -0.134 4.035 4.170 -0.000 0.000 0.291 162 I C 1.133 177.189 176.117 -0.103 0.000 1.250 162 I CA 0.206 61.426 61.300 -0.133 0.000 1.401 162 I CB 0.198 38.078 38.000 -0.201 0.000 1.343 162 I HN -0.042 nan 8.210 nan 0.000 0.599 163 K N 3.957 124.321 120.400 -0.061 0.000 2.338 163 K HA 0.070 4.390 4.320 -0.000 0.000 0.290 163 K C 0.490 177.083 176.600 -0.012 0.000 1.069 163 K CA -0.215 56.064 56.287 -0.014 0.000 0.941 163 K CB 0.638 33.148 32.500 0.017 0.000 1.023 163 K HN 0.407 nan 8.250 nan 0.000 0.477 164 L N 4.699 125.917 121.223 -0.009 0.000 2.012 164 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 164 L C 1.738 178.643 176.870 0.059 0.000 1.073 164 L CA 1.840 56.666 54.840 -0.024 0.000 0.748 164 L CB -0.473 41.568 42.059 -0.029 0.000 0.891 164 L HN 0.868 nan 8.230 nan 0.000 0.431 165 E N -0.864 119.405 120.200 0.115 0.000 2.049 165 E HA -0.306 4.044 4.350 -0.000 0.000 0.198 165 E C 2.228 178.918 176.600 0.149 0.000 1.007 165 E CA 1.780 58.283 56.400 0.173 0.000 0.809 165 E CB -1.186 28.668 29.700 0.257 0.000 0.749 165 E HN 0.576 nan 8.360 nan 0.000 0.450 166 S N 0.884 116.649 115.700 0.108 0.000 2.382 166 S HA -0.046 4.423 4.470 -0.000 0.000 0.228 166 S C 2.146 176.804 174.600 0.095 0.000 1.027 166 S CA 1.419 59.669 58.200 0.084 0.000 0.991 166 S CB -0.279 62.947 63.200 0.044 0.000 0.823 166 S HN 0.448 nan 8.310 nan 0.000 0.469 167 A N 1.350 124.224 122.820 0.090 0.000 1.898 167 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 167 A C 2.143 179.946 177.584 0.365 0.000 1.181 167 A CA 1.381 53.509 52.037 0.152 0.000 0.620 167 A CB -0.713 18.260 19.000 -0.045 0.000 0.819 167 A HN 0.621 nan 8.150 nan 0.000 0.442 168 I N -0.305 120.466 120.570 0.336 0.000 2.202 168 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 168 I C 3.002 179.239 176.117 0.200 0.000 1.091 168 I CA 0.929 62.378 61.300 0.248 0.000 1.368 168 I CB -0.412 37.674 38.000 0.144 0.000 1.058 168 I HN 0.355 nan 8.210 nan 0.000 0.410 169 A N 0.656 123.584 122.820 0.181 0.000 1.892 169 A HA -0.313 4.006 4.320 -0.000 0.000 0.218 169 A C 2.327 179.985 177.584 0.122 0.000 1.188 169 A CA 2.319 54.441 52.037 0.142 0.000 0.631 169 A CB -0.772 18.303 19.000 0.126 0.000 0.822 169 A HN 0.569 nan 8.150 nan 0.000 0.447 170 E N -1.154 119.126 120.200 0.134 0.000 2.047 170 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 170 E C 1.917 178.615 176.600 0.163 0.000 0.987 170 E CA 1.245 57.716 56.400 0.118 0.000 0.799 170 E CB -0.455 29.303 29.700 0.098 0.000 0.752 170 E HN 0.858 nan 8.360 nan 0.000 0.449 171 H N -0.419 118.691 119.070 0.066 0.000 2.422 171 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 171 H C 1.465 176.783 175.328 -0.016 0.000 1.098 171 H CA 1.073 57.132 56.048 0.019 0.000 1.315 171 H CB 0.246 29.984 29.762 -0.040 0.000 1.382 171 H HN 0.197 nan 8.280 nan 0.000 0.523 172 L N -0.297 120.950 121.223 0.039 0.000 2.857 172 L HA 0.106 4.446 4.340 -0.000 0.000 0.249 172 L C 1.983 178.849 176.870 -0.006 0.000 1.172 172 L CA -0.173 54.626 54.840 -0.068 0.000 0.980 172 L CB 0.667 42.662 42.059 -0.107 0.000 1.299 172 L HN 0.088 nan 8.230 nan 0.000 0.535 173 S N 0.555 116.282 115.700 0.044 0.000 2.420 173 S HA -0.172 4.298 4.470 -0.000 0.000 0.237 173 S C 2.059 176.684 174.600 0.042 0.000 1.023 173 S CA 1.507 59.735 58.200 0.046 0.000 0.991 173 S CB -0.246 62.988 63.200 0.056 0.000 0.792 173 S HN 0.665 nan 8.310 nan 0.000 0.488 174 G N 0.246 109.072 108.800 0.043 0.000 2.559 174 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 174 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 174 G C 0.967 175.914 174.900 0.078 0.000 1.126 174 G CA 0.463 45.600 45.100 0.061 0.000 0.778 174 G HN 0.513 nan 8.290 nan 0.000 0.543 175 I N -0.543 120.052 120.570 0.043 0.000 4.057 175 I HA 0.342 4.511 4.170 -0.000 0.000 0.334 175 I C 1.767 177.921 176.117 0.061 0.000 1.308 175 I CA 0.679 62.022 61.300 0.071 0.000 1.125 175 I CB 0.794 38.770 38.000 -0.040 0.000 1.034 175 I HN 0.173 nan 8.210 nan 0.000 0.401 176 G N 0.482 109.306 108.800 0.040 0.000 2.154 176 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.186 176 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.186 176 G C 0.136 175.051 174.900 0.026 0.000 1.000 176 G CA -0.242 44.880 45.100 0.037 0.000 0.664 176 G HN 0.071 nan 8.290 nan 0.000 0.513 177 V N 1.725 121.651 119.914 0.019 0.000 2.555 177 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 177 V C 0.911 177.034 176.094 0.047 0.000 1.044 177 V CA -0.655 61.661 62.300 0.026 0.000 1.026 177 V CB 1.368 33.205 31.823 0.023 0.000 0.981 177 V HN 0.394 nan 8.190 nan 0.000 0.480 178 N N 2.743 121.476 118.700 0.054 0.000 2.483 178 N HA 0.102 4.842 4.740 -0.000 0.000 0.269 178 N C 1.083 176.650 175.510 0.096 0.000 1.209 178 N CA -0.247 52.839 53.050 0.060 0.000 0.969 178 N CB 1.348 39.865 38.487 0.050 0.000 1.173 178 N HN 0.829 nan 8.380 nan 0.000 0.475 179 E N 0.963 121.218 120.200 0.093 0.000 2.274 179 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 179 E C 1.286 177.993 176.600 0.179 0.000 0.996 179 E CA 0.673 57.152 56.400 0.132 0.000 0.840 179 E CB 0.121 29.879 29.700 0.097 0.000 0.772 179 E HN 0.529 nan 8.360 nan 0.000 0.491 180 N N 0.319 119.098 118.700 0.132 0.000 2.250 180 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 180 N C 1.039 176.679 175.510 0.217 0.000 1.017 180 N CA 1.055 54.200 53.050 0.159 0.000 0.866 180 N CB 0.096 38.620 38.487 0.062 0.000 0.985 180 N HN 0.134 nan 8.380 nan 0.000 0.429 181 D N 0.774 121.266 120.400 0.154 0.000 2.117 181 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 181 D C 2.121 178.533 176.300 0.187 0.000 0.987 181 D CA 0.719 54.796 54.000 0.129 0.000 0.829 181 D CB -0.210 40.631 40.800 0.067 0.000 0.961 181 D HN 0.120 nan 8.370 nan 0.000 0.460 182 V N 0.301 120.365 119.914 0.249 0.000 2.295 182 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 182 V C 2.167 178.470 176.094 0.348 0.000 1.049 182 V CA 1.411 63.930 62.300 0.366 0.000 1.024 182 V CB -0.644 31.383 31.823 0.340 0.000 0.648 182 V HN 0.268 nan 8.190 nan 0.000 0.447 183 W N 1.246 122.652 121.300 0.178 0.000 2.335 183 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 183 W C 2.468 179.089 176.519 0.170 0.000 1.213 183 W CA 2.273 59.712 57.345 0.157 0.000 1.274 183 W CB -0.091 29.422 29.460 0.089 0.000 1.148 183 W HN 0.297 nan 8.180 nan 0.000 0.498 184 E N 0.300 120.695 120.200 0.324 0.000 2.047 184 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 184 E C 1.583 178.221 176.600 0.064 0.000 0.987 184 E CA 0.740 57.247 56.400 0.179 0.000 0.799 184 E CB -0.707 29.125 29.700 0.221 0.000 0.752 184 E HN 0.199 nan 8.360 nan 0.000 0.449 188 K N 1.466 121.856 120.400 -0.018 0.000 2.211 188 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 188 K C 0.934 177.474 176.600 -0.099 0.000 1.050 188 K CA 1.187 57.464 56.287 -0.016 0.000 0.945 188 K CB 0.150 32.663 32.500 0.023 0.000 0.732 188 K HN 0.269 nan 8.250 nan 0.000 0.451 189 L N 1.478 122.625 121.223 -0.128 0.000 3.017 189 L HA 0.176 4.516 4.340 -0.000 0.000 0.255 189 L C -0.447 176.299 176.870 -0.207 0.000 1.247 189 L CA -0.505 54.242 54.840 -0.156 0.000 1.038 189 L CB 0.098 42.066 42.059 -0.152 0.000 1.380 189 L HN 0.124 nan 8.230 nan 0.000 0.548 190 N N 1.511 120.077 118.700 -0.224 0.000 2.707 190 N HA -0.189 4.551 4.740 -0.000 0.000 0.253 190 N C -0.302 175.072 175.510 -0.227 0.000 0.998 190 N CA 0.973 53.889 53.050 -0.223 0.000 0.751 190 N CB -1.045 37.334 38.487 -0.179 0.000 0.920 190 N HN 0.393 nan 8.380 nan 0.000 0.539 191 L N 0.421 121.486 121.223 -0.263 0.000 2.421 191 L HA 0.500 4.840 4.340 -0.000 0.000 0.263 191 L C -1.387 175.436 176.870 -0.078 0.000 1.122 191 L CA -1.486 53.151 54.840 -0.339 0.000 0.804 191 L CB 0.467 42.135 42.059 -0.652 0.000 1.150 191 L HN -0.000 nan 8.230 nan 0.000 0.457 192 P HA 0.229 nan 4.420 nan 0.000 0.284 192 P C -0.420 177.102 177.300 0.370 0.000 1.258 192 P CA -0.599 62.623 63.100 0.204 0.000 0.824 192 P CB 1.034 32.857 31.700 0.205 0.000 1.038 193 E N -0.493 119.823 120.200 0.193 0.000 2.274 193 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 193 E C 0.230 176.881 176.600 0.084 0.000 0.996 193 E CA 0.690 57.172 56.400 0.136 0.000 0.840 193 E CB 0.007 29.758 29.700 0.086 0.000 0.772 193 E HN 0.461 nan 8.360 nan 0.000 0.491 194 D N 0.900 121.367 120.400 0.111 0.000 2.393 194 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 194 D C -1.505 174.837 176.300 0.070 0.000 1.192 194 D CA -2.495 51.535 54.000 0.049 0.000 0.882 194 D CB 1.088 41.924 40.800 0.060 0.000 1.038 194 D HN -0.105 nan 8.370 nan 0.000 0.499 195 P HA -0.203 nan 4.420 nan 0.000 0.216 195 P C 1.287 178.619 177.300 0.054 0.000 1.150 195 P CA 1.440 64.368 63.100 -0.287 0.000 0.837 195 P CB -0.238 31.182 31.700 -0.466 0.000 0.786 196 T N -2.807 111.749 114.554 0.005 0.000 2.918 196 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 196 T C 1.595 176.410 174.700 0.191 0.000 1.104 196 T CA 1.177 63.322 62.100 0.073 0.000 1.114 196 T CB -0.613 68.259 68.868 0.006 0.000 0.855 196 T HN -0.019 nan 8.240 nan 0.000 0.518 197 K N -0.428 120.123 120.400 0.253 0.000 2.361 197 K HA 0.191 4.510 4.320 -0.000 0.000 0.196 197 K C 0.083 176.898 176.600 0.358 0.000 1.039 197 K CA -0.327 56.115 56.287 0.258 0.000 1.001 197 K CB -0.297 32.330 32.500 0.212 0.000 0.795 197 K HN 0.515 nan 8.250 nan 0.000 0.495 198 W N 2.480 123.876 121.300 0.160 0.000 2.264 198 W HA 0.058 4.717 4.660 -0.000 0.000 0.331 198 W C 1.183 177.756 176.519 0.090 0.000 1.364 198 W CA -0.397 57.021 57.345 0.122 0.000 1.253 198 W CB 0.036 29.612 29.460 0.193 0.000 1.215 198 W HN -0.080 nan 8.180 nan 0.000 0.561 199 S N 2.044 117.830 115.700 0.144 0.000 2.745 199 S HA 0.237 4.707 4.470 -0.000 0.000 0.292 199 S C 0.879 175.488 174.600 0.015 0.000 1.133 199 S CA -0.657 57.589 58.200 0.077 0.000 0.998 199 S CB 1.631 64.842 63.200 0.018 0.000 1.087 199 S HN 0.501 nan 8.310 nan 0.000 0.551 200 Q N 0.859 120.673 119.800 0.023 0.000 2.124 200 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 200 Q C 1.450 177.428 176.000 -0.038 0.000 0.977 200 Q CA 1.702 57.522 55.803 0.028 0.000 0.850 200 Q CB -0.689 28.089 28.738 0.067 0.000 0.901 200 Q HN 0.757 nan 8.270 nan 0.000 0.429 201 D N 0.837 121.199 120.400 -0.064 0.000 2.144 201 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 201 D C 1.211 177.427 176.300 -0.139 0.000 0.984 201 D CA 1.004 54.939 54.000 -0.107 0.000 0.834 201 D CB 0.109 40.855 40.800 -0.089 0.000 0.955 201 D HN 0.288 nan 8.370 nan 0.000 0.465 202 D N 0.769 121.075 120.400 -0.156 0.000 2.117 202 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 202 D C 2.465 178.650 176.300 -0.192 0.000 0.987 202 D CA 0.353 54.194 54.000 -0.266 0.000 0.829 202 D CB -0.277 40.270 40.800 -0.422 0.000 0.961 202 D HN 0.253 nan 8.370 nan 0.000 0.460 203 L N 0.262 121.424 121.223 -0.102 0.000 1.994 203 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 203 L C 2.477 179.390 176.870 0.072 0.000 1.071 203 L CA 0.578 55.412 54.840 -0.009 0.000 0.745 203 L CB -0.374 41.629 42.059 -0.094 0.000 0.892 203 L HN 0.068 nan 8.230 nan 0.000 0.431 204 L N 0.160 121.322 121.223 -0.101 0.000 2.046 204 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 204 L C 2.586 179.322 176.870 -0.224 0.000 1.077 204 L CA 2.100 56.723 54.840 -0.362 0.000 0.747 204 L CB -0.850 40.827 42.059 -0.636 0.000 0.896 204 L HN 0.160 nan 8.230 nan 0.000 0.432 205 A N -1.029 121.692 122.820 -0.166 0.000 1.902 205 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 205 A C 2.310 179.832 177.584 -0.103 0.000 1.181 205 A CA 1.829 53.783 52.037 -0.139 0.000 0.623 205 A CB -1.196 17.721 19.000 -0.138 0.000 0.818 205 A HN 0.586 nan 8.150 nan 0.000 0.443 206 F N 0.853 120.687 119.950 -0.194 0.000 2.186 206 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 206 F C 2.434 178.174 175.800 -0.101 0.000 1.090 206 F CA 1.115 59.028 58.000 -0.145 0.000 1.307 206 F CB -0.248 38.686 39.000 -0.110 0.000 1.019 206 F HN 0.252 nan 8.300 nan 0.000 0.489 207 A N -0.239 122.511 122.820 -0.117 0.000 1.877 207 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 207 A C 2.358 179.783 177.584 -0.265 0.000 1.186 207 A CA 2.101 54.012 52.037 -0.209 0.000 0.620 207 A CB -1.340 17.607 19.000 -0.090 0.000 0.822 207 A HN 0.433 nan 8.150 nan 0.000 0.443 208 S N -0.569 115.001 115.700 -0.216 0.000 2.370 208 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 208 S C 1.992 176.476 174.600 -0.193 0.000 1.033 208 S CA 1.609 59.705 58.200 -0.172 0.000 1.011 208 S CB -0.291 62.823 63.200 -0.143 0.000 0.852 208 S HN 0.669 nan 8.310 nan 0.000 0.457 209 E N 1.330 121.380 120.200 -0.250 0.000 2.153 209 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 209 E C 1.722 178.149 176.600 -0.289 0.000 0.988 209 E CA 0.789 57.040 56.400 -0.247 0.000 0.811 209 E CB -0.300 29.249 29.700 -0.251 0.000 0.746 209 E HN 0.320 nan 8.360 nan 0.000 0.466 210 I N 0.744 121.061 120.570 -0.422 0.000 2.286 210 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 210 I C 2.475 178.472 176.117 -0.201 0.000 1.104 210 I CA 0.947 62.026 61.300 -0.367 0.000 1.397 210 I CB -1.010 36.696 38.000 -0.491 0.000 1.072 210 I HN 0.234 nan 8.210 nan 0.000 0.417 211 R N 1.555 121.954 120.500 -0.169 0.000 2.080 211 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 211 R C 2.277 178.542 176.300 -0.058 0.000 1.137 211 R CA 1.439 57.494 56.100 -0.075 0.000 0.943 211 R CB -0.443 29.834 30.300 -0.038 0.000 0.846 211 R HN 0.255 nan 8.270 nan 0.000 0.431 212 R N -0.171 120.276 120.500 -0.089 0.000 2.117 212 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 212 R C 2.157 178.414 176.300 -0.072 0.000 1.143 212 R CA 1.810 57.856 56.100 -0.092 0.000 0.968 212 R CB 0.001 30.232 30.300 -0.115 0.000 0.863 212 R HN 0.159 nan 8.270 nan 0.000 0.444 213 V N 0.196 120.066 119.914 -0.072 0.000 2.949 213 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 213 V C 1.858 177.936 176.094 -0.026 0.000 1.086 213 V CA 1.097 63.369 62.300 -0.047 0.000 1.097 213 V CB -0.230 31.564 31.823 -0.049 0.000 0.762 213 V HN 0.402 nan 8.190 nan 0.000 0.470 214 N N 0.246 118.927 118.700 -0.033 0.000 2.405 214 N HA -0.031 4.709 4.740 -0.000 0.000 0.175 214 N C 0.651 176.176 175.510 0.024 0.000 1.051 214 N CA 0.670 53.715 53.050 -0.008 0.000 0.899 214 N CB 0.402 38.871 38.487 -0.030 0.000 1.000 214 N HN 0.199 nan 8.380 nan 0.000 0.451 215 K N 1.745 122.162 120.400 0.028 0.000 3.271 215 K HA 0.345 4.665 4.320 -0.000 0.000 0.192 215 K C -2.416 174.217 176.600 0.055 0.000 1.108 215 K CA -1.460 54.864 56.287 0.061 0.000 0.902 215 K CB 1.567 34.128 32.500 0.103 0.000 0.889 215 K HN 0.319 nan 8.250 nan 0.000 0.520 219 I N 3.303 123.866 120.570 -0.011 0.000 2.315 219 I HA 0.695 4.865 4.170 -0.000 0.000 0.291 219 I C 0.566 176.606 176.117 -0.128 0.000 1.006 219 I CA -0.403 60.827 61.300 -0.117 0.000 1.265 219 I CB 1.718 39.600 38.000 -0.198 0.000 1.387 219 I HN 0.749 nan 8.210 nan 0.000 0.475 220 A N 5.744 128.452 122.820 -0.188 0.000 2.294 220 A HA 0.679 4.999 4.320 -0.000 0.000 0.316 220 A C 0.412 177.903 177.584 -0.154 0.000 1.359 220 A CA -0.527 51.408 52.037 -0.171 0.000 0.956 220 A CB 0.380 19.189 19.000 -0.319 0.000 1.155 220 A HN 0.824 nan 8.150 nan 0.000 0.544 221 A N 3.871 126.618 122.820 -0.121 0.000 2.805 221 A HA 0.372 4.691 4.320 -0.000 0.000 0.301 221 A C 0.429 177.958 177.584 -0.091 0.000 1.557 221 A CA -0.358 51.610 52.037 -0.116 0.000 1.254 221 A CB -0.868 18.072 19.000 -0.099 0.000 1.114 221 A HN 0.824 nan 8.150 nan 0.000 0.553 222 N N 1.328 119.988 118.700 -0.067 0.000 2.467 222 N HA 0.225 4.965 4.740 -0.000 0.000 0.262 222 N C 0.298 175.801 175.510 -0.012 0.000 1.234 222 N CA 0.214 53.254 53.050 -0.018 0.000 0.952 222 N CB 0.237 38.742 38.487 0.029 0.000 1.158 222 N HN 0.530 nan 8.380 nan 0.000 0.463 223 K N -0.406 119.999 120.400 0.009 0.000 3.339 223 K HA -0.217 4.103 4.320 -0.000 0.000 0.299 223 K C 0.657 177.280 176.600 0.038 0.000 1.270 223 K CA 0.583 56.888 56.287 0.029 0.000 0.875 223 K CB -1.943 30.575 32.500 0.029 0.000 1.298 223 K HN 0.542 nan 8.250 nan 0.000 0.485 224 A N 2.094 124.909 122.820 -0.008 0.000 1.948 224 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 224 A C 1.973 179.702 177.584 0.241 0.000 1.177 224 A CA 2.208 54.253 52.037 0.013 0.000 0.636 224 A CB -0.393 18.404 19.000 -0.338 0.000 0.815 224 A HN 0.622 nan 8.150 nan 0.000 0.449 225 D N 0.528 121.092 120.400 0.273 0.000 2.190 225 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 225 D C 1.499 177.905 176.300 0.176 0.000 0.992 225 D CA 1.535 55.724 54.000 0.315 0.000 0.854 225 D CB -0.584 40.355 40.800 0.233 0.000 0.936 225 D HN 0.458 nan 8.370 nan 0.000 0.462 226 A N -0.035 122.862 122.820 0.128 0.000 2.307 226 A HA 0.562 4.882 4.320 -0.000 0.000 0.218 226 A C 1.067 178.704 177.584 0.089 0.000 1.228 226 A CA 0.289 52.380 52.037 0.089 0.000 0.857 226 A CB -0.055 18.985 19.000 0.067 0.000 0.897 226 A HN 0.440 nan 8.150 nan 0.000 0.495 227 A N -0.062 122.829 122.820 0.117 0.000 2.350 227 A HA 0.704 5.024 4.320 -0.000 0.000 0.318 227 A C 0.381 178.034 177.584 0.116 0.000 1.132 227 A CA 0.085 52.186 52.037 0.107 0.000 0.811 227 A CB 0.720 19.781 19.000 0.102 0.000 1.313 227 A HN 0.805 nan 8.150 nan 0.000 0.454 228 S N -0.052 115.701 115.700 0.088 0.000 2.616 228 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 228 S C -0.043 174.610 174.600 0.088 0.000 1.234 228 S CA -0.316 57.926 58.200 0.071 0.000 1.028 228 S CB 1.013 64.237 63.200 0.041 0.000 0.988 228 S HN 0.537 nan 8.310 nan 0.000 0.522 229 D N 1.102 121.546 120.400 0.074 0.000 2.158 229 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 229 D C 1.633 177.973 176.300 0.066 0.000 0.995 229 D CA 1.706 55.756 54.000 0.083 0.000 0.846 229 D CB -0.254 40.574 40.800 0.046 0.000 0.941 229 D HN 0.896 nan 8.370 nan 0.000 0.456 230 E N 0.406 120.633 120.200 0.045 0.000 2.051 230 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 230 E C 2.020 178.645 176.600 0.041 0.000 0.991 230 E CA 0.937 57.357 56.400 0.033 0.000 0.799 230 E CB 0.075 29.785 29.700 0.016 0.000 0.748 230 E HN 0.258 nan 8.360 nan 0.000 0.449 231 Q N 0.135 119.967 119.800 0.052 0.000 2.050 231 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 231 Q C 2.287 178.325 176.000 0.063 0.000 0.980 231 Q CA 1.672 57.516 55.803 0.069 0.000 0.840 231 Q CB -0.026 28.765 28.738 0.087 0.000 0.898 231 Q HN 0.394 nan 8.270 nan 0.000 0.424 232 I N 0.513 121.125 120.570 0.070 0.000 2.113 232 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 232 I C 2.466 178.611 176.117 0.047 0.000 1.070 232 I CA 1.184 62.520 61.300 0.059 0.000 1.332 232 I CB -0.314 37.747 38.000 0.100 0.000 1.044 232 I HN 0.144 nan 8.210 nan 0.000 0.402 233 K N 1.066 121.501 120.400 0.057 0.000 2.211 233 K HA -0.247 4.073 4.320 -0.000 0.000 0.204 233 K C 2.321 178.941 176.600 0.034 0.000 1.047 233 K CA 1.426 57.741 56.287 0.046 0.000 0.935 233 K CB -0.058 32.469 32.500 0.045 0.000 0.728 233 K HN 0.177 nan 8.250 nan 0.000 0.452 234 R N 0.386 120.907 120.500 0.034 0.000 2.073 234 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 234 R C 2.391 178.705 176.300 0.023 0.000 1.120 234 R CA 1.118 57.236 56.100 0.030 0.000 0.967 234 R CB -0.212 30.110 30.300 0.037 0.000 0.862 234 R HN 0.226 nan 8.270 nan 0.000 0.436 235 L N 0.609 121.842 121.223 0.017 0.000 2.109 235 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 235 L C 1.964 178.832 176.870 -0.004 0.000 1.086 235 L CA 1.344 56.181 54.840 -0.006 0.000 0.760 235 L CB -0.231 41.811 42.059 -0.028 0.000 0.910 235 L HN -0.020 nan 8.230 nan 0.000 0.437 236 V N 0.185 120.103 119.914 0.007 0.000 2.255 236 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 236 V C 2.858 178.969 176.094 0.027 0.000 1.051 236 V CA 1.944 64.254 62.300 0.016 0.000 1.018 236 V CB -0.829 31.008 31.823 0.024 0.000 0.641 236 V HN 0.449 nan 8.190 nan 0.000 0.445 237 R N -0.180 120.335 120.500 0.026 0.000 2.080 237 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 237 R C 2.307 178.625 176.300 0.029 0.000 1.137 237 R CA 1.975 58.091 56.100 0.027 0.000 0.943 237 R CB -0.720 29.595 30.300 0.024 0.000 0.846 237 R HN 0.683 nan 8.270 nan 0.000 0.431 238 E N 0.485 120.700 120.200 0.025 0.000 2.038 238 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 238 E C 1.663 178.289 176.600 0.044 0.000 1.000 238 E CA 1.251 57.667 56.400 0.027 0.000 0.803 238 E CB 0.173 29.883 29.700 0.017 0.000 0.750 238 E HN 0.188 nan 8.360 nan 0.000 0.448 239 E N 0.405 120.633 120.200 0.047 0.000 2.208 239 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 239 E C 1.769 178.452 176.600 0.138 0.000 0.988 239 E CA 0.652 57.112 56.400 0.100 0.000 0.828 239 E CB -0.045 29.684 29.700 0.049 0.000 0.763 239 E HN 0.415 nan 8.360 nan 0.000 0.478 240 E N 0.510 120.761 120.200 0.086 0.000 2.418 240 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 240 E C 1.664 178.295 176.600 0.051 0.000 1.026 240 E CA 0.399 56.844 56.400 0.074 0.000 0.862 240 E CB 0.087 29.818 29.700 0.052 0.000 0.799 240 E HN 0.173 nan 8.360 nan 0.000 0.518 241 K N 0.495 120.925 120.400 0.049 0.000 2.243 241 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 241 K C 1.683 178.299 176.600 0.026 0.000 1.051 241 K CA 0.347 56.652 56.287 0.030 0.000 0.970 241 K CB 0.180 32.696 32.500 0.027 0.000 0.755 241 K HN -0.041 nan 8.250 nan 0.000 0.465 242 R N -0.060 120.474 120.500 0.056 0.000 2.320 242 R HA 0.044 4.384 4.340 -0.000 0.000 0.211 242 R C 0.582 176.845 176.300 -0.061 0.000 0.931 242 R CA 0.488 56.615 56.100 0.046 0.000 1.071 242 R CB 0.420 30.812 30.300 0.153 0.000 1.025 242 R HN 0.287 nan 8.270 nan 0.000 0.495 243 G N 0.357 109.117 108.800 -0.066 0.000 2.132 243 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.228 243 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.228 243 G C -0.589 174.155 174.900 -0.261 0.000 1.000 243 G CA -0.320 44.679 45.100 -0.168 0.000 0.693 243 G HN 0.264 nan 8.290 nan 0.000 0.515 244 Y N -0.537 119.765 120.300 0.004 0.000 2.393 244 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 244 Y C 0.822 176.724 175.900 0.003 0.000 0.988 244 Y CA -1.294 56.809 58.100 0.004 0.000 1.078 244 Y CB 1.354 39.814 38.460 0.001 0.000 1.203 244 Y HN 0.130 nan 8.280 nan 0.000 0.453 245 I N 4.269 124.957 120.570 0.197 0.000 2.325 245 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 245 I C -0.839 175.328 176.117 0.084 0.000 1.019 245 I CA -0.625 60.741 61.300 0.110 0.000 1.302 245 I CB 0.651 38.703 38.000 0.086 0.000 1.401 245 I HN 0.205 nan 8.210 nan 0.000 0.485 246 V N 8.131 128.075 119.914 0.049 0.000 2.487 246 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 246 V C -0.140 175.952 176.094 -0.002 0.000 1.028 246 V CA -0.459 61.844 62.300 0.005 0.000 0.860 246 V CB 1.970 33.784 31.823 -0.015 0.000 0.991 246 V HN 0.478 nan 8.190 nan 0.000 0.427 247 I N 7.094 127.652 120.570 -0.020 0.000 2.466 247 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 247 I C -2.312 173.757 176.117 -0.079 0.000 1.026 247 I CA -2.111 59.173 61.300 -0.026 0.000 1.078 247 I CB 2.952 40.958 38.000 0.009 0.000 1.249 247 I HN 0.424 nan 8.210 nan 0.000 0.429 248 P HA 0.143 nan 4.420 nan 0.000 0.269 248 P C -0.533 176.575 177.300 -0.320 0.000 1.215 248 P CA 0.074 62.995 63.100 -0.299 0.000 0.780 248 P CB 1.022 32.413 31.700 -0.515 0.000 0.898 249 T N 0.637 115.018 114.554 -0.289 0.000 2.957 249 T HA 0.302 4.652 4.350 -0.000 0.000 0.336 249 T C -1.043 173.612 174.700 -0.075 0.000 1.462 249 T CA -0.331 61.690 62.100 -0.132 0.000 1.073 249 T CB 0.885 69.793 68.868 0.067 0.000 1.319 249 T HN 0.169 nan 8.240 nan 0.000 0.485 250 S N 1.768 117.461 115.700 -0.012 0.000 2.399 250 S HA 0.481 4.951 4.470 -0.000 0.000 0.215 250 S C 1.199 175.822 174.600 0.038 0.000 1.456 250 S CA -0.268 57.953 58.200 0.034 0.000 1.199 250 S CB 0.961 64.206 63.200 0.074 0.000 1.063 250 S HN 0.833 nan 8.310 nan 0.000 0.476 251 A N 2.988 125.843 122.820 0.058 0.000 1.865 251 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 251 A C 2.316 179.892 177.584 -0.014 0.000 1.191 251 A CA 1.908 53.957 52.037 0.020 0.000 0.623 251 A CB -1.038 18.030 19.000 0.114 0.000 0.826 251 A HN 0.845 nan 8.150 nan 0.000 0.444 252 A N -0.201 122.626 122.820 0.012 0.000 1.948 252 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 252 A C 2.500 180.072 177.584 -0.020 0.000 1.177 252 A CA 2.517 54.554 52.037 -0.001 0.000 0.636 252 A CB -1.094 17.915 19.000 0.015 0.000 0.815 252 A HN 1.151 nan 8.150 nan 0.000 0.449 253 A N -0.728 122.089 122.820 -0.005 0.000 1.851 253 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 253 A C 2.075 179.610 177.584 -0.082 0.000 1.195 253 A CA 1.746 53.776 52.037 -0.011 0.000 0.622 253 A CB -0.609 18.419 19.000 0.048 0.000 0.831 253 A HN 0.585 nan 8.150 nan 0.000 0.444 254 E N -0.758 119.384 120.200 -0.096 0.000 2.204 254 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 254 E C 1.861 178.316 176.600 -0.242 0.000 0.989 254 E CA 0.959 57.227 56.400 -0.219 0.000 0.824 254 E CB -0.109 29.502 29.700 -0.148 0.000 0.756 254 E HN 0.450 nan 8.360 nan 0.000 0.477 255 L N 0.764 121.891 121.223 -0.161 0.000 2.046 255 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 255 L C 2.161 178.951 176.870 -0.133 0.000 1.077 255 L CA 1.809 56.565 54.840 -0.140 0.000 0.747 255 L CB -0.819 41.186 42.059 -0.090 0.000 0.896 255 L HN 0.014 nan 8.230 nan 0.000 0.432 256 T N 0.149 114.632 114.554 -0.118 0.000 2.569 256 T HA -0.204 4.146 4.350 -0.000 0.000 0.263 256 T C 1.816 176.427 174.700 -0.148 0.000 1.074 256 T CA 2.190 64.228 62.100 -0.104 0.000 1.176 256 T CB -0.507 68.317 68.868 -0.074 0.000 0.863 256 T HN 0.334 nan 8.240 nan 0.000 0.410 257 L N 0.631 121.722 121.223 -0.219 0.000 2.349 257 L HA -0.010 4.330 4.340 -0.000 0.000 0.220 257 L C 2.540 179.209 176.870 -0.334 0.000 1.130 257 L CA 0.937 55.601 54.840 -0.294 0.000 0.791 257 L CB -0.495 41.271 42.059 -0.489 0.000 0.918 257 L HN 0.017 nan 8.230 nan 0.000 0.444 258 R N 0.931 121.246 120.500 -0.309 0.000 2.055 258 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 258 R C 1.673 177.882 176.300 -0.152 0.000 1.135 258 R CA 1.284 57.243 56.100 -0.235 0.000 0.959 258 R CB -0.166 30.007 30.300 -0.212 0.000 0.854 258 R HN 0.109 nan 8.270 nan 0.000 0.431 259 K N 0.465 120.789 120.400 -0.126 0.000 2.699 259 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 259 K C -0.584 175.969 176.600 -0.077 0.000 1.008 259 K CA 0.442 56.677 56.287 -0.086 0.000 1.100 259 K CB 0.016 32.473 32.500 -0.072 0.000 0.878 259 K HN 0.154 nan 8.250 nan 0.000 0.496 260 A N 1.187 123.951 122.820 -0.095 0.000 2.969 260 A HA 0.451 4.771 4.320 -0.000 0.000 0.328 260 A C 0.124 177.669 177.584 -0.064 0.000 1.355 260 A CA -0.425 51.571 52.037 -0.068 0.000 1.018 260 A CB 0.347 19.306 19.000 -0.068 0.000 1.159 260 A HN 0.201 nan 8.150 nan 0.000 0.505 261 A N 1.906 124.696 122.820 -0.051 0.000 3.218 261 A HA 0.611 4.931 4.320 -0.000 0.000 0.321 261 A C 0.501 178.071 177.584 -0.023 0.000 1.012 261 A CA -0.059 51.953 52.037 -0.042 0.000 0.948 261 A CB -0.107 18.864 19.000 -0.048 0.000 1.050 261 A HN 0.769 nan 8.150 nan 0.000 0.492 262 K N -0.605 119.787 120.400 -0.013 0.000 3.183 262 K HA 0.214 4.534 4.320 -0.000 0.000 0.233 262 K C 1.299 177.907 176.600 0.013 0.000 2.202 262 K CA 0.683 56.970 56.287 0.001 0.000 1.490 262 K CB -0.392 32.108 32.500 -0.001 0.000 2.493 262 K HN 0.431 nan 8.250 nan 0.000 0.551 263 A N 1.567 124.391 122.820 0.007 0.000 2.276 263 A HA 0.342 4.662 4.320 -0.000 0.000 0.205 263 A C 0.595 178.198 177.584 0.033 0.000 1.234 263 A CA 1.314 53.361 52.037 0.016 0.000 0.797 263 A CB -0.685 18.320 19.000 0.007 0.000 0.769 263 A HN 0.520 nan 8.150 nan 0.000 0.491 264 G N -2.608 106.220 108.800 0.047 0.000 2.339 264 G HA2 0.340 4.300 3.960 -0.000 0.000 0.302 264 G HA3 0.340 4.300 3.960 -0.000 0.000 0.302 264 G C -1.113 173.861 174.900 0.122 0.000 1.425 264 G CA -0.875 44.282 45.100 0.095 0.000 0.899 264 G HN 0.332 nan 8.290 nan 0.000 0.619 265 F N 2.567 122.526 119.950 0.015 0.000 2.335 265 F HA 0.637 5.163 4.527 -0.000 0.000 0.365 265 F C 0.580 176.419 175.800 0.065 0.000 1.122 265 F CA -0.812 57.203 58.000 0.025 0.000 1.151 265 F CB 0.492 39.503 39.000 0.017 0.000 1.282 265 F HN 0.556 nan 8.300 nan 0.000 0.513 266 I N 2.414 122.869 120.570 -0.192 0.000 3.108 266 I HA 0.535 4.704 4.170 -0.000 0.000 0.312 266 I C -0.200 175.848 176.117 -0.114 0.000 1.095 266 I CA -0.752 60.556 61.300 0.014 0.000 1.000 266 I CB 1.995 40.014 38.000 0.031 0.000 1.229 266 I HN 0.479 nan 8.210 nan 0.000 0.454 267 E N 1.372 121.674 120.200 0.170 0.000 2.476 267 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 267 E C -0.927 175.715 176.600 0.069 0.000 0.966 267 E CA 0.546 56.950 56.400 0.008 0.000 1.114 267 E CB 0.792 30.477 29.700 -0.024 0.000 1.151 267 E HN 0.605 nan 8.360 nan 0.000 0.487 268 Y N -0.013 120.252 120.300 -0.058 0.000 2.442 268 Y HA 0.409 4.958 4.550 -0.000 0.000 0.344 268 Y C 0.055 175.952 175.900 -0.004 0.000 0.976 268 Y CA -0.458 57.617 58.100 -0.042 0.000 1.040 268 Y CB 1.125 39.556 38.460 -0.050 0.000 1.228 268 Y HN 0.001 nan 8.280 nan 0.000 0.451 269 I N 2.269 122.466 120.570 -0.622 0.000 2.101 269 I HA 0.130 4.300 4.170 -0.000 0.000 0.308 269 I C -1.947 173.845 176.117 -0.541 0.000 0.702 269 I CA -0.673 60.331 61.300 -0.493 0.000 2.767 269 I CB -0.196 37.697 38.000 -0.177 0.000 1.710 269 I HN 0.430 nan 8.210 nan 0.000 0.486 292 I N 0.813 121.400 120.570 0.029 0.000 2.252 292 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 292 I C 2.174 178.315 176.117 0.041 0.000 1.102 292 I CA 2.132 63.450 61.300 0.029 0.000 1.385 292 I CB -0.064 37.952 38.000 0.026 0.000 1.064 292 I HN 0.292 nan 8.210 nan 0.000 0.414 293 K N 0.471 120.902 120.400 0.052 0.000 2.147 293 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 293 K C 1.981 178.634 176.600 0.088 0.000 1.049 293 K CA 1.743 58.075 56.287 0.076 0.000 0.936 293 K CB -0.214 32.331 32.500 0.075 0.000 0.722 293 K HN 0.396 nan 8.250 nan 0.000 0.446 294 E N 1.763 122.008 120.200 0.073 0.000 2.077 294 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 294 E C 1.716 178.343 176.600 0.044 0.000 0.989 294 E CA 1.587 58.028 56.400 0.069 0.000 0.800 294 E CB 0.132 29.866 29.700 0.057 0.000 0.746 294 E HN 0.128 nan 8.360 nan 0.000 0.452 295 K N -0.365 120.054 120.400 0.030 0.000 2.017 295 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 295 K C 1.916 178.512 176.600 -0.006 0.000 1.035 295 K CA 1.164 57.456 56.287 0.008 0.000 0.947 295 K CB -0.101 32.402 32.500 0.005 0.000 0.749 295 K HN 0.053 nan 8.250 nan 0.000 0.443 296 V N 1.674 121.593 119.914 0.008 0.000 3.330 296 V HA -0.133 3.986 4.120 -0.000 0.000 0.273 296 V C 1.151 177.258 176.094 0.022 0.000 1.179 296 V CA 1.166 63.465 62.300 -0.001 0.000 1.174 296 V CB -0.446 31.397 31.823 0.032 0.000 0.794 296 V HN 0.233 nan 8.190 nan 0.000 0.527 297 L N -0.700 120.558 121.223 0.058 0.000 3.347 297 L HA 0.382 4.722 4.340 -0.000 0.000 0.306 297 L C 1.000 177.916 176.870 0.077 0.000 1.301 297 L CA 0.344 55.264 54.840 0.132 0.000 0.985 297 L CB 0.693 42.880 42.059 0.214 0.000 1.400 297 L HN -0.006 nan 8.230 nan 0.000 0.601 298 D N -0.010 120.387 120.400 -0.005 0.000 2.349 298 D HA 0.025 4.665 4.640 -0.000 0.000 0.214 298 D C 1.993 178.247 176.300 -0.076 0.000 1.063 298 D CA 0.213 54.202 54.000 -0.019 0.000 0.847 298 D CB 0.642 41.430 40.800 -0.019 0.000 0.933 298 D HN 0.301 nan 8.370 nan 0.000 0.513 299 R N -0.591 119.795 120.500 -0.190 0.000 2.127 299 R HA 0.004 4.344 4.340 -0.000 0.000 0.217 299 R C 1.115 177.165 176.300 -0.417 0.000 1.074 299 R CA 0.819 56.696 56.100 -0.372 0.000 0.991 299 R CB -0.137 29.799 30.300 -0.607 0.000 0.895 299 R HN 0.049 nan 8.270 nan 0.000 0.450 300 F N -0.844 119.119 119.950 0.022 0.000 2.717 300 F HA 0.392 4.919 4.527 -0.000 0.000 0.295 300 F C 1.523 177.331 175.800 0.014 0.000 1.117 300 F CA 0.341 58.355 58.000 0.022 0.000 1.361 300 F CB 1.162 40.182 39.000 0.033 0.000 1.112 300 F HN 0.298 nan 8.300 nan 0.000 0.594 301 G N 0.808 109.698 108.800 0.149 0.000 2.175 301 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 301 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 301 G C 0.236 175.165 174.900 0.048 0.000 0.982 301 G CA 0.203 45.348 45.100 0.075 0.000 0.641 301 G HN 0.821 nan 8.290 nan 0.000 0.527 302 S N -3.160 112.603 115.700 0.105 0.000 2.631 302 S HA 0.528 4.998 4.470 -0.000 0.000 0.267 302 S C 0.731 175.423 174.600 0.153 0.000 1.096 302 S CA 0.734 58.960 58.200 0.044 0.000 0.911 302 S CB 0.196 63.386 63.200 -0.016 0.000 1.175 302 S HN 1.535 nan 8.310 nan 0.000 0.478 303 T N -1.502 113.156 114.554 0.174 0.000 3.100 303 T HA 0.491 4.841 4.350 -0.000 0.000 0.253 303 T C 1.835 176.577 174.700 0.069 0.000 1.118 303 T CA 1.164 63.366 62.100 0.169 0.000 1.058 303 T CB -0.636 68.363 68.868 0.219 0.000 0.953 303 T HN 2.382 nan 8.240 nan 0.000 0.515 304 G N 0.678 109.514 108.800 0.060 0.000 2.304 304 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.252 304 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.252 304 G C 1.041 175.999 174.900 0.098 0.000 1.014 304 G CA 0.394 45.516 45.100 0.037 0.000 0.619 304 G HN 0.513 nan 8.290 nan 0.000 0.525 305 V N 0.730 120.690 119.914 0.076 0.000 2.255 305 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 305 V C 2.676 178.811 176.094 0.067 0.000 1.051 305 V CA 3.004 65.314 62.300 0.017 0.000 1.018 305 V CB -0.500 31.132 31.823 -0.318 0.000 0.641 305 V HN 0.529 nan 8.190 nan 0.000 0.445 306 Q N 0.172 120.006 119.800 0.056 0.000 2.135 306 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 306 Q C 2.172 178.238 176.000 0.110 0.000 0.981 306 Q CA 2.150 58.002 55.803 0.081 0.000 0.856 306 Q CB -0.372 28.419 28.738 0.087 0.000 0.902 306 Q HN 0.720 nan 8.270 nan 0.000 0.425 307 E N -1.224 119.040 120.200 0.107 0.000 2.051 307 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 307 E C 1.816 178.489 176.600 0.122 0.000 0.991 307 E CA 1.441 57.907 56.400 0.110 0.000 0.799 307 E CB 0.058 29.809 29.700 0.085 0.000 0.748 307 E HN 0.269 nan 8.360 nan 0.000 0.449 308 V N 1.378 121.380 119.914 0.146 0.000 2.287 308 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 308 V C 2.364 178.539 176.094 0.134 0.000 1.053 308 V CA 1.814 64.204 62.300 0.150 0.000 1.027 308 V CB -0.417 31.540 31.823 0.223 0.000 0.646 308 V HN 0.348 nan 8.190 nan 0.000 0.447 309 I N 0.419 121.082 120.570 0.154 0.000 2.286 309 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 309 I C 2.281 178.399 176.117 0.001 0.000 1.115 309 I CA 1.342 62.695 61.300 0.088 0.000 1.392 309 I CB -0.506 37.546 38.000 0.086 0.000 1.065 309 I HN 0.362 nan 8.210 nan 0.000 0.418 310 N N 0.691 119.422 118.700 0.052 0.000 2.188 310 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 310 N C 1.880 177.447 175.510 0.095 0.000 1.018 310 N CA 0.898 53.983 53.050 0.058 0.000 0.858 310 N CB -0.235 38.444 38.487 0.320 0.000 0.989 310 N HN 0.210 nan 8.380 nan 0.000 0.426 311 R N 0.479 121.047 120.500 0.113 0.000 2.115 311 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 311 R C 2.041 178.382 176.300 0.069 0.000 1.111 311 R CA 0.334 56.502 56.100 0.113 0.000 0.976 311 R CB -0.886 29.471 30.300 0.096 0.000 0.870 311 R HN 0.138 nan 8.270 nan 0.000 0.445 312 V N 0.455 120.386 119.914 0.029 0.000 2.270 312 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 312 V C 2.527 178.604 176.094 -0.028 0.000 1.043 312 V CA 1.483 63.791 62.300 0.012 0.000 1.014 312 V CB -0.462 31.369 31.823 0.013 0.000 0.645 312 V HN -0.017 nan 8.190 nan 0.000 0.447 313 V N -0.548 119.281 119.914 -0.141 0.000 2.244 313 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 313 V C 2.191 178.201 176.094 -0.140 0.000 1.042 313 V CA 2.168 64.315 62.300 -0.255 0.000 1.006 313 V CB -0.744 30.720 31.823 -0.598 0.000 0.641 313 V HN 0.448 nan 8.190 nan 0.000 0.446 314 F N -0.277 119.741 119.950 0.115 0.000 2.335 314 F HA 0.047 4.574 4.527 -0.000 0.000 0.296 314 F C 2.132 177.980 175.800 0.079 0.000 1.091 314 F CA 1.035 59.113 58.000 0.130 0.000 1.399 314 F CB -0.432 38.646 39.000 0.130 0.000 1.067 314 F HN 0.210 nan 8.300 nan 0.000 0.520 315 D N -0.329 120.203 120.400 0.220 0.000 2.805 315 D HA 0.007 4.647 4.640 -0.000 0.000 0.271 315 D C 2.417 178.771 176.300 0.089 0.000 1.166 315 D CA 0.370 54.450 54.000 0.135 0.000 1.004 315 D CB -0.256 40.610 40.800 0.110 0.000 1.136 315 D HN 0.044 nan 8.370 nan 0.000 0.444 316 L N 0.880 122.145 121.223 0.070 0.000 1.951 316 L HA -0.191 4.149 4.340 -0.000 0.000 0.222 316 L C 2.597 179.495 176.870 0.046 0.000 1.078 316 L CA 1.298 56.167 54.840 0.048 0.000 0.778 316 L CB -0.537 41.547 42.059 0.043 0.000 0.893 316 L HN 0.166 nan 8.230 nan 0.000 0.436 317 L N -0.988 120.264 121.223 0.047 0.000 2.478 317 L HA -0.079 4.261 4.340 -0.000 0.000 0.223 317 L C 0.736 177.647 176.870 0.069 0.000 1.140 317 L CA 0.214 55.082 54.840 0.046 0.000 0.842 317 L CB -0.310 41.767 42.059 0.032 0.000 0.953 317 L HN 0.303 nan 8.230 nan 0.000 0.452 318 K N 1.019 121.480 120.400 0.101 0.000 3.148 318 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 318 K C -0.330 176.370 176.600 0.166 0.000 0.996 318 K CA 0.441 56.810 56.287 0.136 0.000 0.737 318 K CB -1.927 30.627 32.500 0.091 0.000 1.308 318 K HN 0.331 nan 8.250 nan 0.000 0.470 319 L N 1.126 122.471 121.223 0.203 0.000 2.399 319 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 319 L C 0.824 177.916 176.870 0.369 0.000 1.114 319 L CA -0.825 54.138 54.840 0.206 0.000 0.804 319 L CB 0.655 42.792 42.059 0.130 0.000 1.146 319 L HN 0.186 nan 8.230 nan 0.000 0.451 320 I N -0.594 120.114 120.570 0.230 0.000 2.647 320 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 320 I C -2.751 173.285 176.117 -0.136 0.000 1.078 320 I CA -2.627 58.747 61.300 0.123 0.000 1.048 320 I CB 2.108 40.191 38.000 0.137 0.000 1.239 320 I HN 0.245 nan 8.210 nan 0.000 0.421 321 P HA 0.403 nan 4.420 nan 0.000 0.279 321 P C -0.993 176.117 177.300 -0.317 0.000 1.239 321 P CA -0.339 62.528 63.100 -0.388 0.000 0.789 321 P CB 1.393 32.826 31.700 -0.444 0.000 0.933 322 V N 3.663 123.400 119.914 -0.295 0.000 2.851 322 V HA 0.338 4.458 4.120 -0.000 0.000 0.307 322 V C -1.319 174.668 176.094 -0.179 0.000 1.129 322 V CA -0.501 61.739 62.300 -0.100 0.000 0.932 322 V CB 1.819 33.643 31.823 0.002 0.000 1.024 322 V HN 0.351 nan 8.190 nan 0.000 0.426 323 Y N 5.349 125.636 120.300 -0.022 0.000 2.326 323 Y HA 0.571 5.121 4.550 -0.000 0.000 0.331 323 Y C -2.348 173.597 175.900 0.076 0.000 0.962 323 Y CA -2.735 55.367 58.100 0.002 0.000 1.167 323 Y CB 2.240 40.649 38.460 -0.085 0.000 1.148 323 Y HN 0.380 nan 8.280 nan 0.000 0.463 324 P HA 0.338 nan 4.420 nan 0.000 0.292 324 P C -0.784 176.642 177.300 0.209 0.000 1.287 324 P CA -0.301 62.925 63.100 0.211 0.000 0.800 324 P CB 2.196 34.020 31.700 0.205 0.000 0.945 325 V N 0.724 120.734 119.914 0.160 0.000 3.181 325 V HA 0.418 4.537 4.120 -0.000 0.000 0.314 325 V C 1.006 177.200 176.094 0.168 0.000 1.173 325 V CA -0.393 62.002 62.300 0.159 0.000 1.052 325 V CB 1.763 33.658 31.823 0.120 0.000 1.123 325 V HN 0.693 nan 8.190 nan 0.000 0.454 326 H N -1.000 118.091 119.070 0.035 0.000 2.615 326 H HA 0.313 4.869 4.556 -0.000 0.000 0.275 326 H C -0.290 175.030 175.328 -0.013 0.000 0.981 326 H CA 0.390 56.436 56.048 -0.002 0.000 1.252 326 H CB 0.833 30.585 29.762 -0.018 0.000 1.447 326 H HN 0.816 nan 8.280 nan 0.000 0.498 327 D N 1.264 121.692 120.400 0.048 0.000 2.575 327 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 327 D C -0.781 175.520 176.300 0.001 0.000 1.279 327 D CA -0.343 53.638 54.000 -0.032 0.000 0.925 327 D CB 1.751 42.501 40.800 -0.083 0.000 1.261 327 D HN 0.317 nan 8.370 nan 0.000 0.567 335 F N 1.258 121.275 119.950 0.112 0.000 2.811 335 F HA 0.507 5.034 4.527 -0.000 0.000 0.301 335 F C 1.440 177.282 175.800 0.069 0.000 1.151 335 F CA 0.989 59.037 58.000 0.080 0.000 1.412 335 F CB 1.165 40.204 39.000 0.066 0.000 1.113 335 F HN 0.469 nan 8.300 nan 0.000 0.579 336 G N 0.230 109.136 108.800 0.177 0.000 2.154 336 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.186 336 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.186 336 G C -0.256 174.707 174.900 0.105 0.000 1.000 336 G CA -0.545 44.623 45.100 0.113 0.000 0.664 336 G HN 0.383 nan 8.290 nan 0.000 0.513 337 N N -0.649 118.133 118.700 0.137 0.000 2.492 337 N HA 0.573 5.313 4.740 -0.000 0.000 0.289 337 N C -0.095 175.471 175.510 0.092 0.000 1.133 337 N CA -0.174 52.935 53.050 0.097 0.000 0.961 337 N CB 2.577 41.121 38.487 0.095 0.000 1.186 337 N HN 0.384 nan 8.380 nan 0.000 0.493 338 V N 3.470 123.418 119.914 0.058 0.000 2.481 338 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 338 V C 0.251 176.389 176.094 0.073 0.000 1.042 338 V CA -0.627 61.705 62.300 0.053 0.000 0.928 338 V CB -0.107 31.724 31.823 0.014 0.000 0.986 338 V HN 0.729 nan 8.190 nan 0.000 0.462 339 L N 5.919 127.199 121.223 0.095 0.000 3.854 339 L HA -0.176 4.164 4.340 -0.000 0.000 0.460 339 L C -1.492 175.530 176.870 0.253 0.000 1.228 339 L CA 0.030 54.954 54.840 0.140 0.000 0.760 339 L CB -1.128 40.948 42.059 0.028 0.000 1.597 339 L HN 0.628 nan 8.230 nan 0.000 0.852 340 P HA -0.121 nan 4.420 nan 0.000 0.215 340 P C 0.159 177.405 177.300 -0.091 0.000 1.157 340 P CA 1.628 64.754 63.100 0.043 0.000 0.868 340 P CB 0.204 31.934 31.700 0.050 0.000 0.788 341 H N -3.269 115.925 119.070 0.207 0.000 2.731 341 H HA 0.595 5.151 4.556 -0.000 0.000 0.368 341 H C -1.064 174.038 175.328 -0.377 0.000 1.168 341 H CA -1.089 54.931 56.048 -0.047 0.000 1.181 341 H CB 1.647 31.322 29.762 -0.145 0.000 1.743 341 H HN -0.258 nan 8.280 nan 0.000 0.547 342 V N 2.625 122.115 119.914 -0.706 0.000 2.709 342 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 342 V C -1.729 173.778 176.094 -0.979 0.000 1.062 342 V CA -0.576 61.057 62.300 -1.112 0.000 0.901 342 V CB 0.983 31.971 31.823 -1.393 0.000 1.003 342 V HN 0.602 nan 8.190 nan 0.000 0.425 343 F N 5.520 125.253 119.950 -0.363 0.000 2.540 343 F HA 0.617 5.144 4.527 -0.000 0.000 0.317 343 F C 0.216 175.916 175.800 -0.167 0.000 1.104 343 F CA -0.597 57.294 58.000 -0.181 0.000 0.913 343 F CB 1.900 40.837 39.000 -0.106 0.000 1.170 343 F HN 0.321 nan 8.300 nan 0.000 0.450 347 K N 1.543 121.971 120.400 0.047 0.000 2.489 347 K HA 0.325 4.644 4.320 -0.000 0.000 0.278 347 K C 0.710 177.310 176.600 0.001 0.000 1.000 347 K CA 1.401 57.707 56.287 0.031 0.000 1.012 347 K CB 0.502 33.032 32.500 0.049 0.000 0.903 347 K HN 0.887 nan 8.250 nan 0.000 0.485 348 G N 1.483 110.268 108.800 -0.026 0.000 2.201 348 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.212 348 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.212 348 G C 0.174 175.046 174.900 -0.046 0.000 0.994 348 G CA -0.189 44.888 45.100 -0.038 0.000 0.644 348 G HN 0.541 nan 8.290 nan 0.000 0.508 349 S N 0.723 116.398 115.700 -0.041 0.000 2.600 349 S HA 0.643 5.113 4.470 -0.000 0.000 0.265 349 S C 0.711 175.279 174.600 -0.053 0.000 1.325 349 S CA 0.751 58.927 58.200 -0.040 0.000 1.002 349 S CB 1.220 64.404 63.200 -0.026 0.000 0.921 349 S HN 1.279 nan 8.310 nan 0.000 0.554 350 T N -1.399 113.128 114.554 -0.044 0.000 2.907 350 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 350 T C -2.607 172.075 174.700 -0.031 0.000 1.066 350 T CA -1.939 60.148 62.100 -0.022 0.000 1.012 350 T CB 1.151 70.002 68.868 -0.029 0.000 1.184 350 T HN 0.125 nan 8.240 nan 0.000 0.522 351 P HA -0.032 nan 4.420 nan 0.000 0.218 351 P C 1.593 178.725 177.300 -0.279 0.000 1.148 351 P CA 0.743 63.840 63.100 -0.004 0.000 0.822 351 P CB 0.092 31.899 31.700 0.179 0.000 0.784 352 R N 0.068 120.169 120.500 -0.665 0.000 2.120 352 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 352 R C 1.430 177.547 176.300 -0.305 0.000 1.123 352 R CA 1.604 57.126 56.100 -0.963 0.000 0.975 352 R CB -0.598 29.095 30.300 -1.012 0.000 0.866 352 R HN 0.114 nan 8.270 nan 0.000 0.446 353 D N 0.760 121.077 120.400 -0.138 0.000 2.144 353 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 353 D C 1.836 178.115 176.300 -0.035 0.000 0.978 353 D CA 0.808 54.809 54.000 0.001 0.000 0.833 353 D CB -0.077 40.703 40.800 -0.032 0.000 0.961 353 D HN 0.217 nan 8.370 nan 0.000 0.470 354 L N 0.867 122.037 121.223 -0.088 0.000 2.201 354 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 354 L C 2.061 178.833 176.870 -0.164 0.000 1.105 354 L CA 1.276 56.050 54.840 -0.110 0.000 0.775 354 L CB -0.465 41.572 42.059 -0.036 0.000 0.913 354 L HN -0.087 nan 8.230 nan 0.000 0.440 355 A N -0.765 121.953 122.820 -0.170 0.000 1.898 355 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 355 A C 2.049 179.467 177.584 -0.277 0.000 1.181 355 A CA 1.791 53.696 52.037 -0.220 0.000 0.620 355 A CB -1.034 17.802 19.000 -0.273 0.000 0.819 355 A HN 0.444 nan 8.150 nan 0.000 0.442 356 F N 0.336 120.188 119.950 -0.162 0.000 2.216 356 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 356 F C 2.303 177.985 175.800 -0.197 0.000 1.085 356 F CA 1.441 59.347 58.000 -0.156 0.000 1.326 356 F CB -0.063 38.851 39.000 -0.144 0.000 1.027 356 F HN 0.031 nan 8.300 nan 0.000 0.497 357 K N 0.313 120.633 120.400 -0.133 0.000 2.103 357 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 357 K C 2.165 178.507 176.600 -0.430 0.000 1.048 357 K CA 1.098 57.166 56.287 -0.365 0.000 0.930 357 K CB -0.901 31.163 32.500 -0.727 0.000 0.716 357 K HN 0.168 nan 8.250 nan 0.000 0.444 358 V N -0.486 119.198 119.914 -0.383 0.000 2.231 358 V HA -0.128 3.992 4.120 -0.000 0.000 0.240 358 V C 0.750 176.854 176.094 0.016 0.000 1.039 358 V CA 1.409 63.587 62.300 -0.203 0.000 0.998 358 V CB -0.400 31.344 31.823 -0.131 0.000 0.639 358 V HN 0.368 nan 8.190 nan 0.000 0.451 359 H N -2.529 116.467 119.070 -0.124 0.000 3.085 359 H HA 0.309 4.865 4.556 -0.000 0.000 0.356 359 H C 0.663 175.950 175.328 -0.068 0.000 1.178 359 H CA 0.026 56.036 56.048 -0.064 0.000 1.214 359 H CB 1.491 31.220 29.762 -0.055 0.000 1.881 359 H HN -0.036 nan 8.280 nan 0.000 0.538 360 T N 1.648 115.916 114.554 -0.478 0.000 2.592 360 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 360 T C 1.072 175.619 174.700 -0.255 0.000 1.060 360 T CA 2.165 64.125 62.100 -0.232 0.000 1.167 360 T CB -0.194 68.505 68.868 -0.282 0.000 0.863 360 T HN 0.631 nan 8.240 nan 0.000 0.431 361 D N 0.699 120.933 120.400 -0.277 0.000 2.117 361 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 361 D C 2.153 178.374 176.300 -0.133 0.000 0.987 361 D CA 0.676 54.612 54.000 -0.107 0.000 0.829 361 D CB -0.520 40.293 40.800 0.021 0.000 0.961 361 D HN 0.172 nan 8.370 nan 0.000 0.460 362 L N 1.298 122.449 121.223 -0.119 0.000 2.013 362 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 362 L C 2.381 179.081 176.870 -0.283 0.000 1.073 362 L CA 2.119 56.875 54.840 -0.139 0.000 0.753 362 L CB -0.958 41.037 42.059 -0.106 0.000 0.890 362 L HN 0.073 nan 8.230 nan 0.000 0.432 363 G N -1.360 107.031 108.800 -0.682 0.000 2.402 363 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 363 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 363 G C 1.675 176.128 174.900 -0.744 0.000 1.162 363 G CA 0.502 44.757 45.100 -1.408 0.000 0.777 363 G HN 0.215 nan 8.290 nan 0.000 0.539 364 K N 0.708 120.870 120.400 -0.397 0.000 2.001 364 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 364 K C 2.450 179.051 176.600 0.002 0.000 1.048 364 K CA 1.144 57.408 56.287 -0.039 0.000 0.932 364 K CB -1.077 31.436 32.500 0.021 0.000 0.715 364 K HN 0.245 nan 8.250 nan 0.000 0.437 365 G N 0.978 109.762 108.800 -0.028 0.000 3.234 365 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.221 365 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.221 365 G C 0.068 174.974 174.900 0.009 0.000 1.229 365 G CA -0.507 44.592 45.100 -0.003 0.000 0.909 365 G HN 0.098 nan 8.290 nan 0.000 0.510 366 F N 0.714 120.599 119.950 -0.108 0.000 2.572 366 F HA 0.272 4.799 4.527 -0.000 0.000 0.370 366 F C 0.957 176.749 175.800 -0.014 0.000 1.103 366 F CA 0.068 58.014 58.000 -0.091 0.000 1.286 366 F CB 0.725 39.660 39.000 -0.108 0.000 1.105 366 F HN -0.064 nan 8.300 nan 0.000 0.583 367 L N 5.067 125.768 121.223 -0.870 0.000 2.588 367 L HA 0.209 4.549 4.340 -0.000 0.000 0.194 367 L C -0.990 175.498 176.870 -0.636 0.000 1.070 367 L CA -0.266 54.294 54.840 -0.466 0.000 0.852 367 L CB 0.169 42.162 42.059 -0.111 0.000 1.199 367 L HN 0.740 nan 8.230 nan 0.000 0.486 368 Y N -2.055 117.524 120.300 -1.201 0.000 2.814 368 Y HA 0.733 5.283 4.550 -0.000 0.000 0.348 368 Y C -1.443 174.240 175.900 -0.363 0.000 1.245 368 Y CA -1.439 56.257 58.100 -0.674 0.000 1.086 368 Y CB 0.509 38.820 38.460 -0.248 0.000 1.373 368 Y HN -0.108 nan 8.280 nan 0.000 0.451 369 A N 1.206 124.036 122.820 0.016 0.000 2.430 369 A HA 0.899 5.219 4.320 -0.000 0.000 0.300 369 A C -1.674 175.939 177.584 0.047 0.000 1.124 369 A CA -0.995 51.042 52.037 0.001 0.000 0.766 369 A CB 1.433 20.558 19.000 0.208 0.000 1.328 369 A HN 0.747 nan 8.150 nan 0.000 0.424 370 I N 1.485 122.054 120.570 -0.002 0.000 2.466 370 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 370 I C -0.343 175.767 176.117 -0.012 0.000 1.026 370 I CA -0.749 60.558 61.300 0.011 0.000 1.078 370 I CB 1.961 39.976 38.000 0.024 0.000 1.249 370 I HN 0.686 nan 8.210 nan 0.000 0.429 371 N N 5.275 123.943 118.700 -0.052 0.000 2.400 371 N HA 0.099 4.838 4.740 -0.000 0.000 0.267 371 N C 0.721 176.228 175.510 -0.006 0.000 1.208 371 N CA 0.105 53.126 53.050 -0.048 0.000 0.951 371 N CB 1.451 39.872 38.487 -0.109 0.000 1.227 371 N HN 0.784 nan 8.380 nan 0.000 0.488 372 A N 4.173 127.003 122.820 0.017 0.000 2.277 372 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 372 A C 1.913 179.505 177.584 0.013 0.000 1.202 372 A CA 0.788 52.836 52.037 0.017 0.000 0.762 372 A CB -0.060 18.956 19.000 0.027 0.000 0.770 372 A HN 0.761 nan 8.150 nan 0.000 0.487 373 R N -2.525 117.984 120.500 0.015 0.000 2.125 373 R HA 0.054 4.393 4.340 -0.000 0.000 0.195 373 R C 1.843 178.151 176.300 0.013 0.000 1.138 373 R CA 1.069 57.180 56.100 0.018 0.000 1.123 373 R CB -0.274 30.045 30.300 0.032 0.000 1.049 373 R HN 0.372 nan 8.270 nan 0.000 0.503 374 T N 1.046 115.605 114.554 0.008 0.000 2.995 374 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 374 T C 0.289 174.987 174.700 -0.003 0.000 1.091 374 T CA 1.019 63.120 62.100 0.002 0.000 1.128 374 T CB 0.014 68.875 68.868 -0.011 0.000 0.891 374 T HN 0.266 nan 8.240 nan 0.000 0.492 375 K N -0.394 120.003 120.400 -0.005 0.000 3.391 375 K HA -0.155 4.165 4.320 -0.000 0.000 0.307 375 K C 0.313 176.912 176.600 -0.002 0.000 1.304 375 K CA 0.516 56.802 56.287 -0.002 0.000 0.904 375 K CB -0.971 31.529 32.500 0.001 0.000 1.293 375 K HN 0.305 nan 8.250 nan 0.000 0.470 376 R N 1.247 121.739 120.500 -0.014 0.000 2.854 376 R HA 0.408 4.748 4.340 -0.000 0.000 0.271 376 R C -0.549 175.741 176.300 -0.017 0.000 0.996 376 R CA -1.025 55.068 56.100 -0.013 0.000 0.961 376 R CB 1.374 31.662 30.300 -0.020 0.000 1.182 376 R HN 0.145 nan 8.270 nan 0.000 0.479 377 R N 2.038 122.541 120.500 0.006 0.000 2.489 377 R HA 0.117 4.457 4.340 -0.000 0.000 0.287 377 R C -0.605 175.682 176.300 -0.020 0.000 1.053 377 R CA -0.119 56.004 56.100 0.038 0.000 1.036 377 R CB 0.650 30.970 30.300 0.033 0.000 0.966 377 R HN 0.322 nan 8.270 nan 0.000 0.432 378 V N 3.571 123.463 119.914 -0.036 0.000 3.134 378 V HA 0.474 4.593 4.120 -0.000 0.000 0.313 378 V C 0.826 176.935 176.094 0.025 0.000 1.069 378 V CA 0.118 62.335 62.300 -0.139 0.000 1.048 378 V CB 1.694 33.295 31.823 -0.369 0.000 1.119 378 V HN 1.015 nan 8.190 nan 0.000 0.461 379 G N 0.708 109.550 108.800 0.069 0.000 2.562 379 G HA2 0.316 4.276 3.960 -0.000 0.000 0.275 379 G HA3 0.316 4.276 3.960 -0.000 0.000 0.275 379 G C 0.464 175.490 174.900 0.210 0.000 1.196 379 G CA 0.230 45.412 45.100 0.137 0.000 0.908 379 G HN 0.848 nan 8.290 nan 0.000 0.524 380 E N -0.718 119.599 120.200 0.196 0.000 2.285 380 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 380 E C 1.011 177.709 176.600 0.162 0.000 0.997 380 E CA 1.225 57.761 56.400 0.227 0.000 0.845 380 E CB 0.150 29.977 29.700 0.212 0.000 0.782 380 E HN 0.413 nan 8.360 nan 0.000 0.491 381 D N -0.212 120.275 120.400 0.145 0.000 2.342 381 D HA -0.053 4.587 4.640 -0.000 0.000 0.221 381 D C -0.517 175.858 176.300 0.125 0.000 1.101 381 D CA -0.144 53.917 54.000 0.101 0.000 0.837 381 D CB -0.176 40.667 40.800 0.073 0.000 0.938 381 D HN 0.234 nan 8.370 nan 0.000 0.508 382 Y N 2.774 123.104 120.300 0.051 0.000 2.620 382 Y HA -0.026 4.524 4.550 -0.000 0.000 0.330 382 Y C 0.242 176.165 175.900 0.037 0.000 1.186 382 Y CA -0.156 57.974 58.100 0.050 0.000 1.467 382 Y CB 0.334 38.836 38.460 0.069 0.000 1.262 382 Y HN -0.159 nan 8.280 nan 0.000 0.550 383 E N 6.968 126.803 120.200 -0.609 0.000 2.130 383 E HA 0.234 4.584 4.350 -0.000 0.000 0.284 383 E C -0.685 175.455 176.600 -0.766 0.000 1.018 383 E CA -0.508 55.592 56.400 -0.500 0.000 0.817 383 E CB 0.776 30.306 29.700 -0.284 0.000 1.078 383 E HN 0.628 nan 8.360 nan 0.000 0.396 384 L N 3.535 124.532 121.223 -0.377 0.000 2.578 384 L HA -0.105 4.235 4.340 -0.000 0.000 0.279 384 L C 0.775 177.565 176.870 -0.133 0.000 1.227 384 L CA 0.666 55.397 54.840 -0.182 0.000 0.900 384 L CB -0.134 41.907 42.059 -0.030 0.000 1.144 384 L HN 0.461 nan 8.230 nan 0.000 0.496 385 Q N 2.133 121.908 119.800 -0.041 0.000 2.248 385 Q HA 0.315 4.655 4.340 -0.000 0.000 0.263 385 Q C -0.599 175.469 176.000 0.113 0.000 1.007 385 Q CA -1.045 54.785 55.803 0.045 0.000 0.877 385 Q CB 2.224 31.001 28.738 0.065 0.000 1.315 385 Q HN 0.388 nan 8.270 nan 0.000 0.454 386 F N 2.936 122.892 119.950 0.009 0.000 2.580 386 F HA -0.164 4.363 4.527 -0.000 0.000 0.398 386 F C 0.699 176.518 175.800 0.032 0.000 1.023 386 F CA 0.967 58.971 58.000 0.006 0.000 1.188 386 F CB 0.098 39.075 39.000 -0.038 0.000 1.005 386 F HN 0.630 nan 8.300 nan 0.000 0.546 387 N N 2.662 121.160 118.700 -0.336 0.000 2.861 387 N HA -0.224 4.516 4.740 -0.000 0.000 0.247 387 N C -1.057 174.474 175.510 0.035 0.000 1.117 387 N CA 0.778 53.751 53.050 -0.128 0.000 0.703 387 N CB -1.301 37.189 38.487 0.004 0.000 1.052 387 N HN 0.560 nan 8.380 nan 0.000 0.555 388 D N 0.348 120.787 120.400 0.065 0.000 2.313 388 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 388 D C 0.809 177.190 176.300 0.134 0.000 1.094 388 D CA 0.108 54.179 54.000 0.119 0.000 0.925 388 D CB 0.861 41.761 40.800 0.166 0.000 1.188 388 D HN 0.208 nan 8.370 nan 0.000 0.430 389 I N 1.467 122.100 120.570 0.105 0.000 2.406 389 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 389 I C -0.562 175.614 176.117 0.098 0.000 0.999 389 I CA -0.792 60.566 61.300 0.097 0.000 1.124 389 I CB 1.785 39.801 38.000 0.027 0.000 1.289 389 I HN -0.117 nan 8.210 nan 0.000 0.441 390 V N 5.167 125.151 119.914 0.117 0.000 2.841 390 V HA 0.379 4.499 4.120 -0.000 0.000 0.310 390 V C -0.508 175.636 176.094 0.083 0.000 1.090 390 V CA -0.864 61.495 62.300 0.097 0.000 0.930 390 V CB 2.471 34.368 31.823 0.123 0.000 1.014 390 V HN 0.627 nan 8.190 nan 0.000 0.425 391 K N 4.621 125.050 120.400 0.048 0.000 2.240 391 K HA 0.619 4.939 4.320 -0.000 0.000 0.271 391 K C -1.056 175.531 176.600 -0.022 0.000 1.018 391 K CA -0.084 56.216 56.287 0.022 0.000 0.874 391 K CB 0.783 33.282 32.500 -0.002 0.000 1.098 391 K HN 0.589 nan 8.250 nan 0.000 0.458 392 I N 4.720 125.283 120.570 -0.011 0.000 2.353 392 I HA 0.275 4.444 4.170 -0.000 0.000 0.293 392 I C -0.655 175.359 176.117 -0.171 0.000 0.992 392 I CA -1.237 60.041 61.300 -0.037 0.000 1.268 392 I CB 1.764 39.792 38.000 0.046 0.000 1.387 392 I HN 0.258 nan 8.210 nan 0.000 0.478 393 V N 5.537 125.217 119.914 -0.391 0.000 2.357 393 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 393 V C -0.249 175.610 176.094 -0.393 0.000 1.018 393 V CA -0.246 61.775 62.300 -0.465 0.000 0.841 393 V CB 1.349 32.622 31.823 -0.917 0.000 0.991 393 V HN 0.799 nan 8.190 nan 0.000 0.437 394 S N 3.276 118.852 115.700 -0.206 0.000 2.536 394 S HA 0.600 5.070 4.470 -0.000 0.000 0.287 394 S C -0.198 174.351 174.600 -0.084 0.000 1.101 394 S CA -0.505 57.611 58.200 -0.140 0.000 0.950 394 S CB 2.179 65.331 63.200 -0.080 0.000 1.056 394 S HN 0.534 nan 8.310 nan 0.000 0.481 395 V N 0.000 119.878 119.914 -0.059 0.000 2.409 395 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 395 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 395 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556