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 3kd8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSIILIVLDG LGDRPGSDLQ NRTPLQAAFR PNLNWLASHG INGIXHPISP DATA SEQUENCE XXXXXXDTSH XSLLGYDPKV YYPGRGPFEA LGLGXDIRPG DLAFRANFAT DATA SEQUENCE NRDGVIVDRR AGRENKGNEE LADAISLDXG EYSFRVKSGV EHRAALVVSG DATA SEQUENCE PDLSDXIGDS DPHREGLPPE KIRPTDPSGD RTAEVXNAYL EEARRILSDH DATA SEQUENCE RVNKERVKNG RLPGNELLVR SAGKVPAIPS FTEKNRXKGA cVVGSPWLKG DATA SEQUENCE LcRLLRXDVF DVPGXXXXXX SNYRGKIEKA VDLTSSHDFV LVNIKATXXX DATA SEQUENCE XXXGNYPLKR DVIEDIDRAX EPLKSIGDHA VICVTGDXXX XXXXXXXXGD DATA SEQUENCE PVPIVFYTDG VXNDGVHLFD ELSSASGSLR ITSYNVXDIL XQLAG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.647 176.600 0.079 0.000 0.988 2 K CA 0.000 56.330 56.287 0.072 0.000 0.838 2 K CB 0.000 32.527 32.500 0.045 0.000 1.064 3 S N 1.203 116.951 115.700 0.080 0.000 2.585 3 S HA 0.391 4.861 4.470 -0.000 0.000 0.273 3 S C -0.032 174.601 174.600 0.056 0.000 1.339 3 S CA -0.267 57.979 58.200 0.077 0.000 1.028 3 S CB 0.169 63.405 63.200 0.059 0.000 0.906 3 S HN 0.287 nan 8.310 nan 0.000 0.528 4 I N 2.401 123.000 120.570 0.048 0.000 2.474 4 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 4 I C -0.657 175.325 176.117 -0.225 0.000 1.005 4 I CA -0.309 60.981 61.300 -0.017 0.000 1.113 4 I CB 1.421 39.495 38.000 0.123 0.000 1.289 4 I HN 0.413 nan 8.210 nan 0.000 0.436 5 I N 6.838 127.278 120.570 -0.217 0.000 2.439 5 I HA 0.273 4.443 4.170 -0.000 0.000 0.283 5 I C -1.014 174.943 176.117 -0.266 0.000 1.023 5 I CA -0.662 60.465 61.300 -0.289 0.000 1.100 5 I CB 1.872 39.776 38.000 -0.159 0.000 1.238 5 I HN 0.309 nan 8.210 nan 0.000 0.445 6 L N 8.608 129.596 121.223 -0.391 0.000 2.264 6 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 6 L C -0.784 176.011 176.870 -0.124 0.000 1.044 6 L CA 0.098 54.821 54.840 -0.195 0.000 0.807 6 L CB 0.914 42.929 42.059 -0.073 0.000 1.192 6 L HN 0.394 nan 8.230 nan 0.000 0.425 7 I N 5.911 126.424 120.570 -0.095 0.000 2.382 7 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 7 I C -0.822 175.277 176.117 -0.031 0.000 1.002 7 I CA -0.672 60.590 61.300 -0.064 0.000 1.135 7 I CB 1.826 39.771 38.000 -0.091 0.000 1.288 7 I HN 0.226 nan 8.210 nan 0.000 0.448 8 V N 7.312 127.240 119.914 0.025 0.000 2.328 8 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 8 V C -0.144 175.993 176.094 0.071 0.000 1.021 8 V CA -0.613 61.721 62.300 0.057 0.000 0.838 8 V CB 1.397 33.296 31.823 0.126 0.000 0.999 8 V HN 0.364 nan 8.190 nan 0.000 0.447 9 L N 4.756 126.007 121.223 0.047 0.000 2.312 9 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 9 L C 0.499 177.409 176.870 0.067 0.000 1.091 9 L CA 0.243 55.107 54.840 0.041 0.000 0.846 9 L CB 0.208 42.286 42.059 0.031 0.000 1.219 9 L HN 0.577 nan 8.230 nan 0.000 0.439 10 D N 2.465 122.925 120.400 0.099 0.000 2.383 10 D HA 0.362 5.002 4.640 -0.000 0.000 0.252 10 D C 1.063 177.414 176.300 0.086 0.000 1.166 10 D CA 1.250 55.328 54.000 0.130 0.000 0.879 10 D CB 1.297 42.204 40.800 0.178 0.000 1.164 10 D HN 0.742 nan 8.370 nan 0.000 0.462 11 G N 4.391 113.236 108.800 0.073 0.000 2.659 11 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.212 11 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.212 11 G C 1.210 176.119 174.900 0.014 0.000 1.226 11 G CA 0.154 45.281 45.100 0.045 0.000 0.739 11 G HN 0.601 nan 8.290 nan 0.000 0.528 12 L N 0.808 122.034 121.223 0.004 0.000 3.662 12 L HA -0.295 4.045 4.340 -0.000 0.000 0.060 12 L C 1.871 178.710 176.870 -0.052 0.000 3.988 12 L CA 2.660 57.488 54.840 -0.020 0.000 1.123 12 L CB -1.269 40.789 42.059 -0.002 0.000 3.266 12 L HN 1.413 nan 8.230 nan 0.000 0.672 13 G N -0.692 108.075 108.800 -0.055 0.000 2.414 13 G HA2 0.124 4.084 3.960 -0.000 0.000 0.236 13 G HA3 0.124 4.084 3.960 -0.000 0.000 0.236 13 G C 0.247 175.118 174.900 -0.048 0.000 1.293 13 G CA 0.458 45.516 45.100 -0.071 0.000 0.869 13 G HN 0.707 nan 8.290 nan 0.000 0.556 14 D N 0.066 120.439 120.400 -0.044 0.000 2.335 14 D HA 0.094 4.734 4.640 -0.000 0.000 0.284 14 D C 0.646 176.994 176.300 0.080 0.000 1.096 14 D CA -0.058 53.934 54.000 -0.012 0.000 0.844 14 D CB 0.702 41.428 40.800 -0.124 0.000 1.454 14 D HN 0.513 nan 8.370 nan 0.000 0.526 15 R N 0.580 121.122 120.500 0.069 0.000 0.951 15 R HA -0.074 4.266 4.340 -0.000 0.000 0.431 15 R C -2.904 173.502 176.300 0.175 0.000 1.348 15 R CA -0.377 55.787 56.100 0.105 0.000 0.884 15 R CB -0.728 29.639 30.300 0.112 0.000 2.911 15 R HN 0.013 nan 8.270 nan 0.000 0.519 16 P HA 0.082 nan 4.420 nan 0.000 0.265 16 P C -0.187 177.181 177.300 0.113 0.000 1.193 16 P CA 0.255 63.427 63.100 0.120 0.000 0.765 16 P CB 0.680 32.413 31.700 0.054 0.000 0.823 17 G N 0.708 109.598 108.800 0.150 0.000 2.513 17 G HA2 0.295 4.255 3.960 -0.000 0.000 0.317 17 G HA3 0.295 4.255 3.960 -0.000 0.000 0.317 17 G C 0.844 175.712 174.900 -0.053 0.000 1.277 17 G CA -0.290 44.746 45.100 -0.107 0.000 0.955 17 G HN 0.356 nan 8.290 nan 0.000 0.484 18 S N 0.903 116.531 115.700 -0.119 0.000 2.382 18 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 18 S C 1.837 176.419 174.600 -0.030 0.000 1.027 18 S CA 1.665 59.829 58.200 -0.060 0.000 0.991 18 S CB -0.106 63.051 63.200 -0.072 0.000 0.823 18 S HN 0.613 nan 8.310 nan 0.000 0.469 19 D N 0.856 121.226 120.400 -0.050 0.000 2.309 19 D HA -0.019 4.621 4.640 -0.000 0.000 0.212 19 D C 0.899 177.238 176.300 0.065 0.000 0.968 19 D CA 0.760 54.765 54.000 0.009 0.000 0.882 19 D CB -0.059 40.751 40.800 0.017 0.000 0.918 19 D HN 0.424 nan 8.370 nan 0.000 0.503 20 L N -0.167 121.115 121.223 0.098 0.000 2.965 20 L HA 0.220 4.560 4.340 -0.000 0.000 0.254 20 L C -0.056 176.856 176.870 0.070 0.000 1.220 20 L CA -0.145 54.758 54.840 0.105 0.000 1.023 20 L CB -0.032 42.120 42.059 0.156 0.000 1.355 20 L HN -0.197 nan 8.230 nan 0.000 0.545 21 Q N 0.948 120.776 119.800 0.046 0.000 2.479 21 Q HA -0.204 4.136 4.340 -0.000 0.000 0.282 21 Q C -0.575 175.444 176.000 0.032 0.000 1.279 21 Q CA 0.364 56.185 55.803 0.031 0.000 0.815 21 Q CB -1.438 27.317 28.738 0.030 0.000 1.204 21 Q HN 0.685 nan 8.270 nan 0.000 0.444 22 N N -0.945 117.775 118.700 0.033 0.000 2.780 22 N HA -0.155 4.584 4.740 -0.000 0.000 0.247 22 N C -0.682 174.857 175.510 0.048 0.000 1.076 22 N CA 1.464 54.534 53.050 0.032 0.000 0.688 22 N CB -0.589 37.908 38.487 0.018 0.000 0.957 22 N HN 0.495 nan 8.380 nan 0.000 0.551 23 R N -0.380 120.166 120.500 0.076 0.000 2.771 23 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 23 R C 0.347 176.717 176.300 0.117 0.000 0.987 23 R CA -0.623 55.521 56.100 0.073 0.000 0.908 23 R CB 1.387 31.722 30.300 0.057 0.000 1.213 23 R HN 0.202 nan 8.270 nan 0.000 0.468 24 T N -1.072 113.522 114.554 0.065 0.000 2.868 24 T HA 0.160 4.510 4.350 -0.000 0.000 0.292 24 T C -1.819 172.853 174.700 -0.046 0.000 1.028 24 T CA -1.477 60.640 62.100 0.027 0.000 1.059 24 T CB 0.930 69.781 68.868 -0.028 0.000 0.991 24 T HN 0.206 nan 8.240 nan 0.000 0.531 25 P HA -0.140 nan 4.420 nan 0.000 0.218 25 P C 1.622 178.875 177.300 -0.079 0.000 1.154 25 P CA 0.567 63.564 63.100 -0.171 0.000 0.872 25 P CB -0.067 31.469 31.700 -0.274 0.000 0.790 26 L N -0.278 120.895 121.223 -0.084 0.000 2.027 26 L HA -0.175 4.164 4.340 -0.000 0.000 0.206 26 L C 2.224 179.075 176.870 -0.033 0.000 1.074 26 L CA 1.896 56.699 54.840 -0.060 0.000 0.745 26 L CB -1.526 40.469 42.059 -0.108 0.000 0.898 26 L HN -0.014 nan 8.230 nan 0.000 0.433 27 Q N -0.962 118.818 119.800 -0.033 0.000 2.224 27 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 27 Q C 2.089 178.103 176.000 0.022 0.000 0.970 27 Q CA 1.350 57.149 55.803 -0.008 0.000 0.865 27 Q CB -0.298 28.438 28.738 -0.004 0.000 0.922 27 Q HN 0.643 nan 8.270 nan 0.000 0.445 28 A N 1.164 123.999 122.820 0.025 0.000 1.984 28 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 28 A C 1.228 178.853 177.584 0.069 0.000 1.173 28 A CA 0.382 52.447 52.037 0.048 0.000 0.673 28 A CB -0.175 18.855 19.000 0.049 0.000 0.830 28 A HN 0.304 nan 8.150 nan 0.000 0.453 29 A N -0.320 122.533 122.820 0.055 0.000 2.511 29 A HA 0.394 4.714 4.320 -0.000 0.000 0.242 29 A C -0.095 177.571 177.584 0.137 0.000 1.069 29 A CA -0.354 51.734 52.037 0.085 0.000 0.763 29 A CB -0.536 18.492 19.000 0.045 0.000 1.001 29 A HN 0.578 nan 8.150 nan 0.000 0.498 30 F N 3.295 123.256 119.950 0.018 0.000 2.538 30 F HA 0.346 4.872 4.527 -0.000 0.000 0.382 30 F C 0.903 176.719 175.800 0.026 0.000 1.069 30 F CA -0.069 57.945 58.000 0.023 0.000 1.138 30 F CB 0.304 39.315 39.000 0.019 0.000 1.068 30 F HN 0.548 nan 8.300 nan 0.000 0.556 31 R N 6.408 126.704 120.500 -0.340 0.000 2.674 31 R HA 0.281 4.621 4.340 -0.000 0.000 0.270 31 R C -2.405 173.689 176.300 -0.343 0.000 1.492 31 R CA -1.430 54.490 56.100 -0.299 0.000 1.624 31 R CB -0.282 29.968 30.300 -0.082 0.000 1.307 31 R HN 0.266 nan 8.270 nan 0.000 0.683 32 P HA -0.218 nan 4.420 nan 0.000 0.217 32 P C 0.018 177.250 177.300 -0.113 0.000 1.148 32 P CA 1.308 64.209 63.100 -0.331 0.000 0.828 32 P CB 0.300 31.762 31.700 -0.397 0.000 0.783 33 N N -0.011 118.600 118.700 -0.147 0.000 2.092 33 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 33 N C 2.068 177.562 175.510 -0.026 0.000 1.040 33 N CA 0.904 53.901 53.050 -0.089 0.000 0.845 33 N CB -1.125 37.277 38.487 -0.142 0.000 1.017 33 N HN 0.168 nan 8.380 nan 0.000 0.426 34 L N 1.407 122.582 121.223 -0.080 0.000 2.081 34 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 34 L C 1.808 178.672 176.870 -0.010 0.000 1.080 34 L CA 1.020 55.791 54.840 -0.114 0.000 0.754 34 L CB -0.429 41.568 42.059 -0.103 0.000 0.893 34 L HN 0.163 nan 8.230 nan 0.000 0.433 35 N N -1.092 117.632 118.700 0.039 0.000 2.188 35 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 35 N C 1.475 177.052 175.510 0.113 0.000 1.018 35 N CA 1.134 54.231 53.050 0.078 0.000 0.858 35 N CB -0.375 38.139 38.487 0.045 0.000 0.989 35 N HN 0.431 nan 8.380 nan 0.000 0.426 36 W N 2.002 123.278 121.300 -0.040 0.000 2.335 36 W HA -0.063 4.597 4.660 -0.000 0.000 0.311 36 W C 1.857 178.395 176.519 0.031 0.000 1.213 36 W CA 1.104 58.465 57.345 0.027 0.000 1.274 36 W CB -0.332 29.084 29.460 -0.074 0.000 1.148 36 W HN -0.028 nan 8.180 nan 0.000 0.498 37 L N 0.290 121.653 121.223 0.233 0.000 2.191 37 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 37 L C 2.593 179.447 176.870 -0.028 0.000 1.103 37 L CA 1.190 56.052 54.840 0.038 0.000 0.769 37 L CB -1.244 40.818 42.059 0.004 0.000 0.908 37 L HN 0.120 nan 8.230 nan 0.000 0.438 38 A N -1.239 121.572 122.820 -0.015 0.000 1.930 38 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 38 A C 2.518 180.048 177.584 -0.089 0.000 1.176 38 A CA 1.582 53.621 52.037 0.004 0.000 0.632 38 A CB -0.465 18.588 19.000 0.088 0.000 0.819 38 A HN 0.261 nan 8.150 nan 0.000 0.445 39 S N -1.086 114.518 115.700 -0.160 0.000 2.399 39 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 39 S C 1.143 175.421 174.600 -0.537 0.000 1.022 39 S CA 1.395 59.415 58.200 -0.299 0.000 0.983 39 S CB -0.329 62.637 63.200 -0.388 0.000 0.803 39 S HN 0.776 nan 8.310 nan 0.000 0.480 40 H N -0.491 118.342 119.070 -0.395 0.000 2.486 40 H HA 0.503 5.059 4.556 -0.000 0.000 0.284 40 H C 0.484 175.810 175.328 -0.003 0.000 1.103 40 H CA 0.193 56.029 56.048 -0.352 0.000 1.089 40 H CB 0.605 29.819 29.762 -0.913 0.000 1.603 40 H HN 0.315 nan 8.280 nan 0.000 0.557 41 G N 0.124 108.967 108.800 0.071 0.000 2.727 41 G HA2 0.499 4.459 3.960 -0.000 0.000 0.289 41 G HA3 0.499 4.459 3.960 -0.000 0.000 0.289 41 G C -0.913 174.044 174.900 0.095 0.000 1.418 41 G CA -1.005 44.198 45.100 0.173 0.000 0.818 41 G HN 0.229 nan 8.290 nan 0.000 0.486 42 I N -1.473 119.186 120.570 0.147 0.000 2.566 42 I HA 0.626 4.795 4.170 -0.000 0.000 0.303 42 I C -0.736 175.498 176.117 0.194 0.000 0.983 42 I CA -1.029 60.347 61.300 0.126 0.000 1.235 42 I CB 1.897 39.948 38.000 0.086 0.000 1.386 42 I HN 0.223 nan 8.210 nan 0.000 0.494 43 N N 2.655 121.441 118.700 0.143 0.000 2.321 43 N HA 0.802 5.542 4.740 -0.000 0.000 0.290 43 N C -0.492 175.104 175.510 0.143 0.000 1.212 43 N CA -0.469 52.673 53.050 0.154 0.000 0.767 43 N CB 2.482 41.023 38.487 0.090 0.000 1.494 43 N HN 1.054 nan 8.380 nan 0.000 0.479 44 G N 0.009 108.896 108.800 0.145 0.000 2.348 44 G HA2 0.388 4.348 3.960 -0.000 0.000 0.296 44 G HA3 0.388 4.348 3.960 -0.000 0.000 0.296 44 G C -1.671 173.273 174.900 0.074 0.000 1.258 44 G CA -0.353 44.811 45.100 0.106 0.000 0.868 44 G HN 0.310 nan 8.290 nan 0.000 0.488 48 P HA 0.223 nan 4.420 nan 0.000 0.279 48 P C -0.069 177.284 177.300 0.088 0.000 1.239 48 P CA -0.452 62.704 63.100 0.092 0.000 0.789 48 P CB 0.713 32.443 31.700 0.050 0.000 0.933 49 I N 0.231 120.853 120.570 0.085 0.000 8.654 49 I HA -0.234 3.936 4.170 -0.000 0.000 0.126 49 I C 0.509 176.639 176.117 0.023 0.000 1.837 49 I CA 0.894 62.222 61.300 0.047 0.000 2.076 49 I CB -1.507 36.507 38.000 0.024 0.000 3.830 49 I HN 0.294 nan 8.210 nan 0.000 0.181 50 S N 6.247 121.947 115.700 0.000 0.000 2.634 50 S HA 0.621 5.091 4.470 -0.000 0.000 0.261 50 S C -1.409 173.173 174.600 -0.031 0.000 1.271 50 S CA -0.798 57.392 58.200 -0.016 0.000 0.985 50 S CB 0.270 63.452 63.200 -0.031 0.000 0.968 50 S HN 0.706 nan 8.310 nan 0.000 0.568 59 T N -1.395 113.036 114.554 -0.206 0.000 2.727 59 T HA 0.623 4.973 4.350 -0.000 0.000 0.295 59 T C 0.454 175.187 174.700 0.055 0.000 0.915 59 T CA 0.799 62.869 62.100 -0.049 0.000 1.066 59 T CB 1.181 69.965 68.868 -0.141 0.000 0.891 59 T HN 0.602 nan 8.240 nan 0.000 0.516 60 S N 2.533 118.334 115.700 0.169 0.000 7.100 60 S HA -0.008 4.462 4.470 -0.000 0.000 0.056 60 S C -0.028 174.676 174.600 0.173 0.000 1.415 60 S CA -0.228 58.059 58.200 0.145 0.000 1.147 60 S CB -0.919 62.343 63.200 0.102 0.000 1.362 60 S HN 0.892 nan 8.310 nan 0.000 0.538 64 L N 2.631 123.994 121.223 0.233 0.000 2.089 64 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 64 L C 1.821 178.826 176.870 0.226 0.000 1.079 64 L CA 1.421 56.385 54.840 0.207 0.000 0.758 64 L CB -0.487 41.681 42.059 0.182 0.000 0.891 64 L HN 0.391 nan 8.230 nan 0.000 0.433 65 L N -0.477 120.915 121.223 0.282 0.000 2.610 65 L HA 0.070 4.410 4.340 -0.000 0.000 0.232 65 L C 1.495 178.506 176.870 0.236 0.000 1.149 65 L CA 0.654 55.672 54.840 0.298 0.000 0.872 65 L CB -0.482 41.814 42.059 0.394 0.000 0.992 65 L HN 0.579 nan 8.230 nan 0.000 0.447 66 G N -1.088 107.797 108.800 0.141 0.000 2.176 66 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 66 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 66 G C -0.083 174.790 174.900 -0.046 0.000 0.986 66 G CA -0.530 44.509 45.100 -0.101 0.000 0.643 66 G HN 0.318 nan 8.290 nan 0.000 0.522 67 Y N 1.272 121.688 120.300 0.194 0.000 2.335 67 Y HA 0.500 5.050 4.550 -0.000 0.000 0.339 67 Y C 0.364 176.557 175.900 0.488 0.000 0.987 67 Y CA -0.953 57.322 58.100 0.292 0.000 1.140 67 Y CB 1.310 39.843 38.460 0.123 0.000 1.173 67 Y HN 0.110 nan 8.280 nan 0.000 0.486 68 D N 5.693 126.512 120.400 0.698 0.000 2.358 68 D HA 0.092 4.732 4.640 -0.000 0.000 0.258 68 D C -1.953 174.539 176.300 0.320 0.000 1.223 68 D CA -2.138 52.073 54.000 0.352 0.000 0.886 68 D CB 1.471 42.314 40.800 0.071 0.000 1.120 68 D HN 0.234 nan 8.370 nan 0.000 0.482 69 P HA -0.133 nan 4.420 nan 0.000 0.216 69 P C 1.096 178.472 177.300 0.126 0.000 1.153 69 P CA 1.163 64.394 63.100 0.219 0.000 0.848 69 P CB 0.173 31.942 31.700 0.115 0.000 0.787 70 K N -0.621 119.796 120.400 0.029 0.000 2.293 70 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 70 K C 1.618 178.201 176.600 -0.029 0.000 1.045 70 K CA 1.237 57.515 56.287 -0.014 0.000 0.933 70 K CB -0.541 31.924 32.500 -0.058 0.000 0.736 70 K HN 0.161 nan 8.250 nan 0.000 0.463 71 V N -1.290 118.585 119.914 -0.066 0.000 3.048 71 V HA -0.055 4.065 4.120 -0.000 0.000 0.241 71 V C 0.980 176.900 176.094 -0.290 0.000 1.129 71 V CA 0.796 62.934 62.300 -0.269 0.000 1.128 71 V CB -0.104 31.406 31.823 -0.521 0.000 0.849 71 V HN 0.114 nan 8.190 nan 0.000 0.475 72 Y N -1.937 118.473 120.300 0.184 0.000 2.481 72 Y HA 0.351 4.901 4.550 -0.000 0.000 0.247 72 Y C 0.739 176.760 175.900 0.201 0.000 1.151 72 Y CA -1.536 56.683 58.100 0.199 0.000 1.238 72 Y CB -0.067 38.561 38.460 0.280 0.000 1.179 72 Y HN 0.228 nan 8.280 nan 0.000 0.524 73 Y N 4.295 124.716 120.300 0.201 0.000 2.650 73 Y HA 0.104 4.654 4.550 -0.000 0.000 0.331 73 Y C -1.600 174.385 175.900 0.141 0.000 1.165 73 Y CA -2.733 55.465 58.100 0.162 0.000 1.473 73 Y CB 0.831 39.339 38.460 0.080 0.000 1.224 73 Y HN 0.019 nan 8.280 nan 0.000 0.533 74 P HA 0.147 nan 4.420 nan 0.000 0.223 74 P C -0.150 176.914 177.300 -0.393 0.000 1.151 74 P CA 1.470 64.409 63.100 -0.267 0.000 0.787 74 P CB 0.179 31.794 31.700 -0.141 0.000 0.788 75 G N -0.846 107.431 108.800 -0.872 0.000 2.515 75 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 75 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 75 G C 0.428 175.200 174.900 -0.213 0.000 1.274 75 G CA -0.497 44.347 45.100 -0.426 0.000 0.874 75 G HN 0.040 nan 8.290 nan 0.000 0.631 76 R N 0.488 121.009 120.500 0.035 0.000 2.083 76 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 76 R C 2.964 179.320 176.300 0.092 0.000 1.137 76 R CA 2.057 58.224 56.100 0.112 0.000 0.951 76 R CB -0.585 29.774 30.300 0.099 0.000 0.851 76 R HN 0.909 nan 8.270 nan 0.000 0.434 77 G N 2.300 111.116 108.800 0.027 0.000 2.628 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 77 G C -0.877 174.031 174.900 0.013 0.000 1.240 77 G CA 0.903 46.009 45.100 0.009 0.000 0.792 77 G HN 0.260 nan 8.290 nan 0.000 0.593 78 P HA -0.079 nan 4.420 nan 0.000 0.217 78 P C 1.488 178.761 177.300 -0.045 0.000 1.148 78 P CA 0.744 63.813 63.100 -0.053 0.000 0.828 78 P CB -0.148 31.496 31.700 -0.094 0.000 0.783 79 F N 0.183 120.087 119.950 -0.076 0.000 2.171 79 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 79 F C 2.287 178.096 175.800 0.014 0.000 1.090 79 F CA 1.304 59.294 58.000 -0.017 0.000 1.293 79 F CB -0.294 38.700 39.000 -0.011 0.000 1.013 79 F HN -0.096 nan 8.300 nan 0.000 0.486 80 E N 0.046 120.334 120.200 0.146 0.000 2.077 80 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 80 E C 2.448 179.077 176.600 0.048 0.000 0.989 80 E CA 1.092 57.551 56.400 0.097 0.000 0.800 80 E CB -0.685 29.066 29.700 0.086 0.000 0.746 80 E HN 0.388 nan 8.360 nan 0.000 0.452 81 A N 1.711 124.542 122.820 0.020 0.000 1.873 81 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 81 A C 2.415 179.981 177.584 -0.029 0.000 1.193 81 A CA 1.406 53.441 52.037 -0.003 0.000 0.629 81 A CB -0.929 18.060 19.000 -0.017 0.000 0.826 81 A HN 0.183 nan 8.150 nan 0.000 0.447 82 L N -0.741 120.426 121.223 -0.093 0.000 2.012 82 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 82 L C 2.748 179.617 176.870 -0.003 0.000 1.073 82 L CA 1.255 56.025 54.840 -0.117 0.000 0.748 82 L CB -0.959 40.913 42.059 -0.311 0.000 0.891 82 L HN 0.531 nan 8.230 nan 0.000 0.431 83 G N -0.615 108.220 108.800 0.058 0.000 2.564 83 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 83 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 83 G C 1.076 176.035 174.900 0.099 0.000 1.124 83 G CA 0.244 45.437 45.100 0.154 0.000 0.764 83 G HN 0.165 nan 8.290 nan 0.000 0.550 84 L N 0.478 121.733 121.223 0.053 0.000 3.066 84 L HA 0.400 4.740 4.340 -0.000 0.000 0.265 84 L C 1.427 178.310 176.870 0.021 0.000 1.232 84 L CA 0.078 54.941 54.840 0.040 0.000 1.031 84 L CB -0.360 41.721 42.059 0.037 0.000 1.379 84 L HN 0.328 nan 8.230 nan 0.000 0.563 88 I N -1.722 118.809 120.570 -0.064 0.000 2.689 88 I HA 0.776 4.946 4.170 -0.000 0.000 0.299 88 I C -0.867 175.217 176.117 -0.055 0.000 1.059 88 I CA -0.778 60.486 61.300 -0.061 0.000 1.055 88 I CB 2.280 40.235 38.000 -0.075 0.000 1.243 88 I HN -0.002 nan 8.210 nan 0.000 0.425 89 R N 3.203 123.675 120.500 -0.046 0.000 2.854 89 R HA 0.600 4.940 4.340 -0.000 0.000 0.271 89 R C -2.853 173.431 176.300 -0.028 0.000 0.996 89 R CA -2.500 53.578 56.100 -0.035 0.000 0.961 89 R CB 1.041 31.321 30.300 -0.032 0.000 1.182 89 R HN 0.412 nan 8.270 nan 0.000 0.479 90 P HA 0.084 nan 4.420 nan 0.000 0.268 90 P C 0.629 177.925 177.300 -0.007 0.000 1.204 90 P CA 1.023 64.122 63.100 -0.001 0.000 0.768 90 P CB 0.476 32.188 31.700 0.021 0.000 0.842 91 G N 1.600 110.395 108.800 -0.008 0.000 2.195 91 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 91 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 91 G C 0.027 174.914 174.900 -0.021 0.000 0.984 91 G CA -0.312 44.782 45.100 -0.011 0.000 0.633 91 G HN 0.486 nan 8.290 nan 0.000 0.525 92 D N 0.055 120.435 120.400 -0.033 0.000 2.339 92 D HA 0.519 5.159 4.640 -0.000 0.000 0.245 92 D C 0.171 176.434 176.300 -0.062 0.000 1.115 92 D CA -0.101 53.873 54.000 -0.043 0.000 0.917 92 D CB 1.641 42.412 40.800 -0.048 0.000 1.192 92 D HN 0.217 nan 8.370 nan 0.000 0.428 93 L N 1.415 122.599 121.223 -0.064 0.000 2.313 93 L HA 0.625 4.964 4.340 -0.000 0.000 0.283 93 L C -0.976 175.812 176.870 -0.136 0.000 1.013 93 L CA -0.623 54.137 54.840 -0.134 0.000 0.816 93 L CB 1.148 43.144 42.059 -0.105 0.000 1.236 93 L HN 0.392 nan 8.230 nan 0.000 0.419 94 A N 4.707 127.371 122.820 -0.260 0.000 2.393 94 A HA 0.840 5.160 4.320 -0.000 0.000 0.306 94 A C -1.478 175.939 177.584 -0.277 0.000 1.050 94 A CA -0.394 51.566 52.037 -0.128 0.000 0.724 94 A CB 0.755 19.718 19.000 -0.062 0.000 1.248 94 A HN 0.557 nan 8.150 nan 0.000 0.424 95 F N 0.600 120.553 119.950 0.006 0.000 2.577 95 F HA 0.584 5.111 4.527 -0.000 0.000 0.318 95 F C 0.806 176.613 175.800 0.011 0.000 1.065 95 F CA -0.768 57.241 58.000 0.014 0.000 0.929 95 F CB 1.929 40.939 39.000 0.017 0.000 1.237 95 F HN 0.537 nan 8.300 nan 0.000 0.468 96 R N 1.216 121.850 120.500 0.224 0.000 2.594 96 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 96 R C -0.684 175.682 176.300 0.110 0.000 1.074 96 R CA -0.311 55.871 56.100 0.138 0.000 1.105 96 R CB 0.919 31.289 30.300 0.118 0.000 1.008 96 R HN 0.772 nan 8.270 nan 0.000 0.472 97 A N 2.547 125.386 122.820 0.031 0.000 2.539 97 A HA 0.549 4.869 4.320 -0.000 0.000 0.296 97 A C -1.362 176.180 177.584 -0.069 0.000 1.073 97 A CA -0.947 51.056 52.037 -0.057 0.000 0.700 97 A CB 1.748 20.665 19.000 -0.138 0.000 1.296 97 A HN 0.654 nan 8.150 nan 0.000 0.405 98 N N 0.019 118.664 118.700 -0.092 0.000 2.296 98 N HA 0.599 5.339 4.740 -0.000 0.000 0.294 98 N C -1.520 173.917 175.510 -0.121 0.000 1.033 98 N CA -0.288 52.761 53.050 -0.000 0.000 0.839 98 N CB 0.968 39.508 38.487 0.089 0.000 1.395 98 N HN 0.443 nan 8.380 nan 0.000 0.479 99 F N 1.505 121.500 119.950 0.076 0.000 2.504 99 F HA 0.501 5.028 4.527 -0.000 0.000 0.369 99 F C 1.030 176.848 175.800 0.028 0.000 1.082 99 F CA -0.118 57.903 58.000 0.035 0.000 1.216 99 F CB 0.309 39.328 39.000 0.031 0.000 1.108 99 F HN 0.415 nan 8.300 nan 0.000 0.554 100 A N 2.005 124.922 122.820 0.162 0.000 2.532 100 A HA 0.811 5.131 4.320 -0.000 0.000 0.290 100 A C -0.825 176.788 177.584 0.050 0.000 1.143 100 A CA -0.769 51.309 52.037 0.069 0.000 0.728 100 A CB 1.117 20.122 19.000 0.008 0.000 1.317 100 A HN 0.495 nan 8.150 nan 0.000 0.414 101 T N 2.177 116.743 114.554 0.019 0.000 2.749 101 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 101 T C -0.389 174.309 174.700 -0.004 0.000 0.970 101 T CA -0.368 61.738 62.100 0.010 0.000 0.980 101 T CB 0.345 69.216 68.868 0.005 0.000 0.924 101 T HN 0.533 nan 8.240 nan 0.000 0.456 102 N N 2.342 121.039 118.700 -0.006 0.000 2.469 102 N HA 0.279 5.019 4.740 -0.000 0.000 0.253 102 N C 0.660 176.163 175.510 -0.012 0.000 0.970 102 N CA -0.634 52.407 53.050 -0.015 0.000 0.940 102 N CB 1.205 39.679 38.487 -0.022 0.000 1.128 102 N HN 0.514 nan 8.380 nan 0.000 0.503 103 R N 2.005 122.498 120.500 -0.012 0.000 2.087 103 R HA 0.175 4.515 4.340 -0.000 0.000 0.213 103 R C -0.592 175.701 176.300 -0.011 0.000 1.137 103 R CA 0.710 56.804 56.100 -0.010 0.000 1.022 103 R CB 0.502 30.797 30.300 -0.008 0.000 0.920 103 R HN 0.478 nan 8.270 nan 0.000 0.451 104 D N -1.192 119.200 120.400 -0.012 0.000 3.100 104 D HA 0.194 4.834 4.640 -0.000 0.000 0.350 104 D C -0.394 175.897 176.300 -0.015 0.000 1.310 104 D CA 0.422 54.415 54.000 -0.013 0.000 0.741 104 D CB 1.157 41.951 40.800 -0.010 0.000 1.248 104 D HN 0.491 nan 8.370 nan 0.000 0.527 105 G N -0.110 108.679 108.800 -0.018 0.000 2.143 105 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 105 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 105 G C 0.192 175.080 174.900 -0.020 0.000 0.991 105 G CA 0.254 45.341 45.100 -0.021 0.000 0.689 105 G HN 0.341 nan 8.290 nan 0.000 0.522 106 V N 1.912 121.815 119.914 -0.018 0.000 2.604 106 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 106 V C 0.555 176.637 176.094 -0.019 0.000 1.043 106 V CA -1.264 61.026 62.300 -0.017 0.000 0.888 106 V CB 1.886 33.701 31.823 -0.013 0.000 0.995 106 V HN 0.212 nan 8.190 nan 0.000 0.429 107 I N 5.545 126.102 120.570 -0.023 0.000 2.421 107 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 107 I C 1.192 177.297 176.117 -0.019 0.000 1.089 107 I CA 0.586 61.872 61.300 -0.024 0.000 1.354 107 I CB 1.110 39.090 38.000 -0.034 0.000 1.413 107 I HN 0.619 nan 8.210 nan 0.000 0.513 108 V N 1.629 121.533 119.914 -0.016 0.000 3.590 108 V HA 0.325 4.445 4.120 -0.000 0.000 0.265 108 V C 0.435 176.520 176.094 -0.016 0.000 1.239 108 V CA 0.524 62.816 62.300 -0.013 0.000 1.117 108 V CB 0.259 32.076 31.823 -0.010 0.000 0.818 108 V HN 0.746 nan 8.190 nan 0.000 0.451 109 D N 0.141 120.530 120.400 -0.019 0.000 2.591 109 D HA 0.277 4.917 4.640 -0.000 0.000 0.222 109 D C 0.585 176.864 176.300 -0.036 0.000 1.360 109 D CA -0.383 53.601 54.000 -0.027 0.000 0.967 109 D CB 1.748 42.536 40.800 -0.020 0.000 1.456 109 D HN 0.061 nan 8.370 nan 0.000 0.588 110 R N 1.485 121.952 120.500 -0.056 0.000 2.328 110 R HA 0.047 4.387 4.340 -0.000 0.000 0.207 110 R C 1.185 177.427 176.300 -0.096 0.000 1.056 110 R CA 0.697 56.756 56.100 -0.068 0.000 1.016 110 R CB 0.508 30.765 30.300 -0.072 0.000 0.872 110 R HN 0.212 nan 8.270 nan 0.000 0.471 111 R N -0.425 119.999 120.500 -0.128 0.000 2.476 111 R HA 0.231 4.571 4.340 -0.000 0.000 0.276 111 R C 0.265 176.572 176.300 0.011 0.000 0.941 111 R CA 0.381 56.370 56.100 -0.185 0.000 1.088 111 R CB 1.024 31.023 30.300 -0.501 0.000 1.216 111 R HN 0.062 nan 8.270 nan 0.000 0.533 112 A N 1.334 124.169 122.820 0.024 0.000 2.596 112 A HA -0.206 4.114 4.320 -0.000 0.000 0.300 112 A C 1.224 178.825 177.584 0.028 0.000 1.495 112 A CA 0.923 52.983 52.037 0.039 0.000 0.769 112 A CB -2.183 16.861 19.000 0.074 0.000 1.047 112 A HN 0.703 nan 8.150 nan 0.000 0.436 113 G N -1.113 107.689 108.800 0.004 0.000 2.187 113 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 113 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 113 G C 0.681 175.599 174.900 0.029 0.000 1.000 113 G CA 0.971 46.074 45.100 0.006 0.000 0.718 113 G HN 2.119 nan 8.290 nan 0.000 0.519 114 R N -1.602 118.933 120.500 0.058 0.000 3.989 114 R HA -0.150 4.190 4.340 -0.000 0.000 0.377 114 R C 0.374 176.738 176.300 0.106 0.000 1.158 114 R CA 1.400 57.583 56.100 0.138 0.000 1.035 114 R CB -1.288 29.088 30.300 0.128 0.000 1.557 114 R HN 0.639 nan 8.270 nan 0.000 0.551 115 E N 0.436 120.677 120.200 0.068 0.000 2.413 115 E HA -0.042 4.308 4.350 -0.000 0.000 0.263 115 E C 0.685 177.299 176.600 0.024 0.000 1.015 115 E CA 0.248 56.667 56.400 0.032 0.000 0.916 115 E CB 0.515 30.218 29.700 0.005 0.000 0.947 115 E HN 0.267 nan 8.360 nan 0.000 0.440 116 N N 2.110 120.812 118.700 0.003 0.000 2.382 116 N HA -0.061 4.679 4.740 -0.000 0.000 0.200 116 N C 0.129 175.610 175.510 -0.049 0.000 1.122 116 N CA -0.062 52.980 53.050 -0.013 0.000 0.870 116 N CB 0.583 39.075 38.487 0.008 0.000 1.176 116 N HN 0.290 nan 8.380 nan 0.000 0.474 117 K N 0.731 121.107 120.400 -0.041 0.000 2.453 117 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 117 K C 0.596 177.150 176.600 -0.077 0.000 1.045 117 K CA 1.227 57.487 56.287 -0.045 0.000 1.059 117 K CB -0.051 32.432 32.500 -0.027 0.000 0.901 117 K HN 0.292 nan 8.250 nan 0.000 0.475 118 G N 3.584 112.336 108.800 -0.079 0.000 2.179 118 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 118 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 118 G C 0.618 175.397 174.900 -0.203 0.000 0.977 118 G CA 0.568 45.604 45.100 -0.107 0.000 0.641 118 G HN 0.891 nan 8.290 nan 0.000 0.533 119 N N 0.207 118.769 118.700 -0.229 0.000 2.244 119 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 119 N C 1.939 177.306 175.510 -0.238 0.000 1.016 119 N CA 1.269 54.086 53.050 -0.388 0.000 0.866 119 N CB -0.129 38.175 38.487 -0.306 0.000 0.980 119 N HN 0.650 nan 8.380 nan 0.000 0.430 120 E N 0.917 121.058 120.200 -0.098 0.000 2.077 120 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 120 E C 1.533 178.110 176.600 -0.039 0.000 0.989 120 E CA 0.994 57.379 56.400 -0.025 0.000 0.800 120 E CB 0.079 29.776 29.700 -0.004 0.000 0.746 120 E HN 0.343 nan 8.360 nan 0.000 0.452 121 E N 0.756 120.907 120.200 -0.081 0.000 2.110 121 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 121 E C 1.995 178.472 176.600 -0.204 0.000 0.988 121 E CA 0.674 57.026 56.400 -0.079 0.000 0.804 121 E CB -0.078 29.599 29.700 -0.037 0.000 0.745 121 E HN 0.202 nan 8.360 nan 0.000 0.458 122 L N 0.282 121.304 121.223 -0.334 0.000 1.994 122 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 122 L C 2.479 179.325 176.870 -0.039 0.000 1.071 122 L CA 1.214 55.825 54.840 -0.381 0.000 0.745 122 L CB -0.645 41.035 42.059 -0.632 0.000 0.892 122 L HN 0.196 nan 8.230 nan 0.000 0.431 123 A N -0.076 122.814 122.820 0.117 0.000 1.917 123 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 123 A C 1.931 179.601 177.584 0.142 0.000 1.182 123 A CA 2.447 54.645 52.037 0.268 0.000 0.633 123 A CB -0.776 18.380 19.000 0.260 0.000 0.819 123 A HN 0.505 nan 8.150 nan 0.000 0.448 124 D N -0.616 119.830 120.400 0.076 0.000 2.117 124 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 124 D C 2.021 178.374 176.300 0.088 0.000 0.982 124 D CA 1.475 55.520 54.000 0.075 0.000 0.828 124 D CB -0.225 40.609 40.800 0.056 0.000 0.967 124 D HN 0.345 nan 8.370 nan 0.000 0.464 125 A N 0.396 123.258 122.820 0.071 0.000 2.070 125 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 125 A C 2.123 179.773 177.584 0.110 0.000 1.159 125 A CA 1.404 53.504 52.037 0.104 0.000 0.656 125 A CB -0.898 18.178 19.000 0.127 0.000 0.800 125 A HN 0.587 nan 8.150 nan 0.000 0.453 126 I N -4.360 116.284 120.570 0.124 0.000 3.974 126 I HA 0.298 4.468 4.170 -0.000 0.000 0.334 126 I C -0.262 176.002 176.117 0.245 0.000 1.437 126 I CA -0.220 61.174 61.300 0.157 0.000 1.113 126 I CB 0.571 38.641 38.000 0.117 0.000 1.063 126 I HN -0.059 nan 8.210 nan 0.000 0.400 127 S N 3.783 119.598 115.700 0.190 0.000 2.399 127 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 127 S C -0.266 174.444 174.600 0.182 0.000 1.093 127 S CA -0.507 57.805 58.200 0.187 0.000 1.077 127 S CB 0.622 63.901 63.200 0.131 0.000 0.980 127 S HN 0.444 nan 8.310 nan 0.000 0.494 128 L N 0.854 122.224 121.223 0.244 0.000 2.669 128 L HA 0.823 5.163 4.340 -0.000 0.000 0.255 128 L C -1.029 176.017 176.870 0.294 0.000 1.123 128 L CA -0.915 54.061 54.840 0.227 0.000 0.941 128 L CB 0.734 42.921 42.059 0.212 0.000 1.552 128 L HN 0.178 nan 8.230 nan 0.000 0.394 132 E N 0.257 120.389 120.200 -0.113 0.000 2.502 132 E HA 0.195 4.545 4.350 -0.000 0.000 0.194 132 E C -0.570 175.675 176.600 -0.591 0.000 1.062 132 E CA 0.302 56.486 56.400 -0.361 0.000 0.867 132 E CB 0.048 29.457 29.700 -0.484 0.000 0.888 132 E HN 0.378 nan 8.360 nan 0.000 0.510 133 Y N 0.229 120.478 120.300 -0.084 0.000 2.409 133 Y HA 0.270 4.820 4.550 -0.000 0.000 0.339 133 Y C 0.682 176.371 175.900 -0.351 0.000 1.033 133 Y CA -1.020 56.918 58.100 -0.270 0.000 1.094 133 Y CB 1.582 39.858 38.460 -0.307 0.000 1.210 133 Y HN -0.239 nan 8.280 nan 0.000 0.456 134 S N 1.931 117.409 115.700 -0.370 0.000 2.536 134 S HA 0.817 5.287 4.470 -0.000 0.000 0.298 134 S C -1.370 172.844 174.600 -0.644 0.000 1.083 134 S CA -0.794 57.216 58.200 -0.317 0.000 0.995 134 S CB 0.965 64.086 63.200 -0.133 0.000 1.058 134 S HN 0.375 nan 8.310 nan 0.000 0.488 135 F N 1.369 121.270 119.950 -0.083 0.000 2.477 135 F HA 0.593 5.120 4.527 -0.000 0.000 0.335 135 F C 0.512 176.260 175.800 -0.087 0.000 1.130 135 F CA -0.868 57.006 58.000 -0.210 0.000 0.948 135 F CB 1.815 40.455 39.000 -0.600 0.000 1.154 135 F HN 0.314 nan 8.300 nan 0.000 0.439 136 R N 2.941 123.487 120.500 0.077 0.000 2.480 136 R HA 0.709 5.049 4.340 -0.000 0.000 0.306 136 R C -1.343 175.008 176.300 0.085 0.000 0.958 136 R CA -0.845 55.302 56.100 0.079 0.000 0.861 136 R CB 2.092 32.415 30.300 0.039 0.000 1.171 136 R HN 0.442 nan 8.270 nan 0.000 0.445 137 V N 2.877 122.853 119.914 0.103 0.000 2.604 137 V HA 0.476 4.596 4.120 -0.000 0.000 0.305 137 V C -0.187 175.965 176.094 0.096 0.000 1.043 137 V CA -0.880 61.477 62.300 0.094 0.000 0.888 137 V CB 2.311 34.203 31.823 0.114 0.000 0.995 137 V HN 0.537 nan 8.190 nan 0.000 0.429 138 K N 1.479 121.927 120.400 0.081 0.000 2.385 138 K HA 0.693 5.013 4.320 -0.000 0.000 0.248 138 K C -0.473 176.196 176.600 0.114 0.000 0.955 138 K CA -0.254 56.087 56.287 0.090 0.000 0.816 138 K CB 2.095 34.630 32.500 0.058 0.000 1.250 138 K HN 0.758 nan 8.250 nan 0.000 0.434 139 S N 0.551 116.336 115.700 0.143 0.000 2.578 139 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 139 S C 0.058 174.719 174.600 0.101 0.000 1.195 139 S CA -0.278 58.036 58.200 0.189 0.000 1.050 139 S CB 0.897 64.215 63.200 0.197 0.000 1.012 139 S HN 0.672 nan 8.310 nan 0.000 0.511 140 G N 1.208 110.058 108.800 0.083 0.000 3.008 140 G HA2 0.561 4.521 3.960 -0.000 0.000 0.181 140 G HA3 0.561 4.521 3.960 -0.000 0.000 0.181 140 G C -0.055 174.855 174.900 0.016 0.000 1.309 140 G CA -0.151 44.970 45.100 0.034 0.000 1.009 140 G HN 1.415 nan 8.290 nan 0.000 0.584 141 V N -1.056 118.850 119.914 -0.012 0.000 2.572 141 V HA 0.423 4.542 4.120 -0.000 0.000 0.291 141 V C 0.525 176.581 176.094 -0.063 0.000 1.039 141 V CA 0.467 62.754 62.300 -0.020 0.000 1.055 141 V CB -0.183 31.633 31.823 -0.012 0.000 0.969 141 V HN 1.031 nan 8.190 nan 0.000 0.482 142 E N 2.330 122.525 120.200 -0.009 0.000 3.213 142 E HA -0.335 4.015 4.350 -0.000 0.000 0.374 142 E C 1.110 177.744 176.600 0.058 0.000 1.500 142 E CA 1.839 58.260 56.400 0.035 0.000 1.497 142 E CB -1.068 28.688 29.700 0.093 0.000 1.692 142 E HN 1.155 nan 8.360 nan 0.000 0.494 143 H N 1.942 121.077 119.070 0.108 0.000 2.547 143 H HA 0.234 4.790 4.556 -0.000 0.000 0.266 143 H C 0.388 175.821 175.328 0.176 0.000 0.988 143 H CA 0.388 56.536 56.048 0.167 0.000 1.147 143 H CB -0.071 29.760 29.762 0.114 0.000 1.365 143 H HN 0.090 nan 8.280 nan 0.000 0.589 144 R N 1.155 121.479 120.500 -0.292 0.000 2.491 144 R HA 0.534 4.874 4.340 -0.000 0.000 0.283 144 R C -0.306 175.983 176.300 -0.019 0.000 1.072 144 R CA 0.342 56.330 56.100 -0.187 0.000 1.048 144 R CB 1.041 31.204 30.300 -0.227 0.000 0.983 144 R HN 0.367 nan 8.270 nan 0.000 0.450 145 A N 1.354 124.144 122.820 -0.051 0.000 2.552 145 A HA 0.876 5.196 4.320 -0.000 0.000 0.288 145 A C -1.624 175.944 177.584 -0.026 0.000 1.193 145 A CA -0.598 51.409 52.037 -0.050 0.000 0.713 145 A CB 1.933 20.807 19.000 -0.210 0.000 1.305 145 A HN 0.693 nan 8.150 nan 0.000 0.424 146 A N -0.533 122.287 122.820 -0.000 0.000 2.486 146 A HA 0.724 5.044 4.320 -0.000 0.000 0.300 146 A C -1.579 176.037 177.584 0.052 0.000 1.048 146 A CA -0.372 51.690 52.037 0.041 0.000 0.696 146 A CB 1.425 20.456 19.000 0.051 0.000 1.278 146 A HN 2.092 nan 8.150 nan 0.000 0.405 147 L N 2.243 123.531 121.223 0.109 0.000 2.356 147 L HA 0.809 5.149 4.340 -0.000 0.000 0.277 147 L C -1.472 175.516 176.870 0.197 0.000 0.996 147 L CA -0.366 54.553 54.840 0.131 0.000 0.822 147 L CB 1.998 44.120 42.059 0.104 0.000 1.256 147 L HN 0.436 nan 8.230 nan 0.000 0.413 148 V N 5.668 125.651 119.914 0.115 0.000 2.448 148 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 148 V C -0.429 175.681 176.094 0.027 0.000 1.025 148 V CA -0.598 61.744 62.300 0.070 0.000 0.859 148 V CB 1.813 33.646 31.823 0.016 0.000 0.988 148 V HN 0.593 nan 8.190 nan 0.000 0.431 149 V N 3.485 123.409 119.914 0.017 0.000 2.513 149 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 149 V C 0.049 176.079 176.094 -0.107 0.000 1.035 149 V CA -0.264 61.964 62.300 -0.120 0.000 0.889 149 V CB 2.003 33.787 31.823 -0.065 0.000 0.988 149 V HN 0.834 nan 8.190 nan 0.000 0.440 150 S N 1.746 117.348 115.700 -0.164 0.000 2.526 150 S HA 0.965 5.435 4.470 -0.000 0.000 0.293 150 S C 0.031 174.587 174.600 -0.074 0.000 1.092 150 S CA 0.321 58.463 58.200 -0.096 0.000 0.980 150 S CB 1.675 64.811 63.200 -0.108 0.000 1.048 150 S HN 1.493 nan 8.310 nan 0.000 0.483 151 G N 3.194 111.962 108.800 -0.054 0.000 2.356 151 G HA2 0.239 4.199 3.960 -0.000 0.000 0.288 151 G HA3 0.239 4.199 3.960 -0.000 0.000 0.288 151 G C -3.506 171.351 174.900 -0.071 0.000 1.302 151 G CA -0.777 44.215 45.100 -0.181 0.000 0.887 151 G HN 0.533 nan 8.290 nan 0.000 0.521 152 P HA 0.371 nan 4.420 nan 0.000 0.285 152 P C -0.872 176.486 177.300 0.097 0.000 1.259 152 P CA 0.273 63.349 63.100 -0.040 0.000 0.794 152 P CB 0.972 32.607 31.700 -0.108 0.000 0.940 153 D N 0.200 120.640 120.400 0.065 0.000 2.870 153 D HA -0.154 4.485 4.640 -0.000 0.000 0.228 153 D C 0.044 176.397 176.300 0.089 0.000 1.147 153 D CA 0.694 54.737 54.000 0.072 0.000 0.757 153 D CB -1.778 39.066 40.800 0.073 0.000 1.091 153 D HN 0.420 nan 8.370 nan 0.000 0.429 154 L N 0.130 121.406 121.223 0.089 0.000 2.456 154 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 154 L C 1.078 177.962 176.870 0.023 0.000 1.189 154 L CA 0.592 55.469 54.840 0.062 0.000 0.846 154 L CB 1.050 43.139 42.059 0.051 0.000 1.111 154 L HN -0.002 nan 8.230 nan 0.000 0.475 155 S N 0.853 116.562 115.700 0.014 0.000 2.536 155 S HA 0.482 4.952 4.470 -0.000 0.000 0.298 155 S C -0.933 173.653 174.600 -0.022 0.000 1.083 155 S CA -0.943 57.257 58.200 -0.000 0.000 0.995 155 S CB 1.458 64.666 63.200 0.013 0.000 1.058 155 S HN 0.689 nan 8.310 nan 0.000 0.488 159 G N 0.992 109.847 108.800 0.091 0.000 2.557 159 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 159 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 159 G C -0.897 174.083 174.900 0.134 0.000 1.237 159 G CA -0.400 44.760 45.100 0.099 0.000 0.978 159 G HN 0.733 nan 8.290 nan 0.000 0.498 160 D N -0.938 119.541 120.400 0.133 0.000 2.329 160 D HA 0.237 4.877 4.640 -0.000 0.000 0.246 160 D C 1.536 177.857 176.300 0.034 0.000 1.111 160 D CA 0.158 54.229 54.000 0.118 0.000 0.941 160 D CB 1.717 42.605 40.800 0.146 0.000 1.169 160 D HN 0.329 nan 8.370 nan 0.000 0.441 161 S N -0.236 115.448 115.700 -0.027 0.000 2.456 161 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 161 S C 0.648 175.182 174.600 -0.111 0.000 1.035 161 S CA -0.058 58.100 58.200 -0.070 0.000 0.940 161 S CB 0.106 63.242 63.200 -0.107 0.000 0.799 161 S HN 0.408 nan 8.310 nan 0.000 0.508 162 D N 3.956 124.252 120.400 -0.175 0.000 2.531 162 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 162 D C -1.699 174.385 176.300 -0.360 0.000 1.144 162 D CA -1.105 52.705 54.000 -0.318 0.000 0.869 162 D CB 1.551 42.052 40.800 -0.498 0.000 1.160 162 D HN 0.196 nan 8.370 nan 0.000 0.484 163 P HA 0.019 nan 4.420 nan 0.000 0.251 163 P C -0.064 177.241 177.300 0.008 0.000 1.223 163 P CA 0.289 63.343 63.100 -0.077 0.000 0.796 163 P CB 0.308 31.986 31.700 -0.035 0.000 1.068 164 H N -1.184 117.887 119.070 0.002 0.000 3.642 164 H HA -0.137 4.419 4.556 -0.000 0.000 0.185 164 H C 0.429 175.756 175.328 -0.002 0.000 0.992 164 H CA 1.520 57.570 56.048 0.004 0.000 1.216 164 H CB -1.329 28.438 29.762 0.009 0.000 1.055 164 H HN 0.442 nan 8.280 nan 0.000 0.351 165 R N 0.072 120.613 120.500 0.067 0.000 2.692 165 R HA 0.564 4.904 4.340 -0.000 0.000 0.269 165 R C -1.123 175.181 176.300 0.006 0.000 1.030 165 R CA -0.928 55.194 56.100 0.036 0.000 0.882 165 R CB 1.806 32.131 30.300 0.042 0.000 1.250 165 R HN -0.149 nan 8.270 nan 0.000 0.465 166 E N -0.004 120.195 120.200 -0.001 0.000 2.398 166 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 166 E C 0.893 177.491 176.600 -0.004 0.000 1.046 166 E CA 1.601 57.995 56.400 -0.009 0.000 0.908 166 E CB 0.917 30.611 29.700 -0.010 0.000 0.963 166 E HN 0.873 nan 8.360 nan 0.000 0.431 167 G N 1.393 110.188 108.800 -0.007 0.000 2.218 167 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 167 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 167 G C -0.077 174.820 174.900 -0.005 0.000 0.994 167 G CA -0.227 44.870 45.100 -0.005 0.000 0.637 167 G HN 0.322 nan 8.290 nan 0.000 0.505 168 L N 1.678 122.898 121.223 -0.006 0.000 2.334 168 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 168 L C -1.942 174.918 176.870 -0.016 0.000 1.020 168 L CA -2.461 52.375 54.840 -0.007 0.000 0.812 168 L CB 1.715 43.774 42.059 -0.000 0.000 1.264 168 L HN -0.121 nan 8.230 nan 0.000 0.439 169 P HA 0.114 nan 4.420 nan 0.000 0.271 169 P C -2.573 174.707 177.300 -0.033 0.000 1.233 169 P CA -1.234 61.852 63.100 -0.024 0.000 0.789 169 P CB -0.457 31.231 31.700 -0.020 0.000 0.951 170 P HA 0.032 nan 4.420 nan 0.000 0.268 170 P C -0.202 177.071 177.300 -0.045 0.000 1.204 170 P CA 0.381 63.447 63.100 -0.056 0.000 0.768 170 P CB 0.592 32.252 31.700 -0.067 0.000 0.842 171 E N 1.813 121.988 120.200 -0.042 0.000 2.373 171 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 171 E C 0.220 176.804 176.600 -0.027 0.000 1.073 171 E CA -0.383 56.003 56.400 -0.023 0.000 0.894 171 E CB 0.970 30.665 29.700 -0.008 0.000 1.008 171 E HN 0.380 nan 8.360 nan 0.000 0.420 172 K N 2.793 123.183 120.400 -0.016 0.000 2.276 172 K HA 0.109 4.429 4.320 -0.000 0.000 0.283 172 K C 0.001 176.600 176.600 -0.001 0.000 1.044 172 K CA -0.560 55.718 56.287 -0.015 0.000 0.944 172 K CB 0.418 32.911 32.500 -0.011 0.000 1.012 172 K HN 0.326 nan 8.250 nan 0.000 0.472 173 I N 5.618 126.189 120.570 0.001 0.000 2.752 173 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 173 I C 0.572 176.707 176.117 0.030 0.000 1.180 173 I CA 0.836 62.152 61.300 0.026 0.000 1.404 173 I CB -0.427 37.596 38.000 0.039 0.000 1.389 173 I HN 0.630 nan 8.210 nan 0.000 0.549 174 R N 8.119 128.642 120.500 0.037 0.000 2.460 174 R HA 0.451 4.791 4.340 -0.000 0.000 0.303 174 R C -2.333 173.990 176.300 0.039 0.000 0.968 174 R CA -1.773 54.347 56.100 0.033 0.000 0.889 174 R CB 1.443 31.760 30.300 0.029 0.000 1.123 174 R HN 0.372 nan 8.270 nan 0.000 0.455 175 P HA 0.001 nan 4.420 nan 0.000 0.271 175 P C 0.479 177.797 177.300 0.029 0.000 1.216 175 P CA 0.029 63.148 63.100 0.032 0.000 0.776 175 P CB 0.833 32.549 31.700 0.026 0.000 0.881 176 T N -1.825 112.747 114.554 0.029 0.000 3.065 176 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 176 T C 0.329 175.040 174.700 0.018 0.000 1.099 176 T CA 0.225 62.339 62.100 0.024 0.000 1.063 176 T CB -0.279 68.604 68.868 0.025 0.000 0.948 176 T HN 0.563 nan 8.240 nan 0.000 0.506 177 D N -0.399 120.011 120.400 0.018 0.000 2.615 177 D HA 0.337 4.977 4.640 -0.000 0.000 0.267 177 D C -2.790 173.519 176.300 0.016 0.000 1.236 177 D CA -2.094 51.915 54.000 0.015 0.000 0.839 177 D CB 0.934 41.741 40.800 0.012 0.000 1.380 177 D HN -0.256 nan 8.370 nan 0.000 0.433 178 P HA -0.063 nan 4.420 nan 0.000 0.223 178 P C 1.037 178.347 177.300 0.018 0.000 1.144 178 P CA 1.608 64.717 63.100 0.016 0.000 0.783 178 P CB 0.079 31.787 31.700 0.014 0.000 0.771 179 S N -2.170 113.541 115.700 0.017 0.000 2.562 179 S HA 0.070 4.540 4.470 -0.000 0.000 0.221 179 S C 1.954 176.567 174.600 0.022 0.000 0.975 179 S CA 0.728 58.939 58.200 0.019 0.000 0.918 179 S CB -1.058 62.151 63.200 0.015 0.000 0.772 179 S HN 0.191 nan 8.310 nan 0.000 0.531 180 G N 1.141 109.955 108.800 0.023 0.000 2.744 180 G HA2 0.077 4.037 3.960 -0.000 0.000 0.211 180 G HA3 0.077 4.037 3.960 -0.000 0.000 0.211 180 G C 0.749 175.666 174.900 0.029 0.000 1.146 180 G CA 0.282 45.398 45.100 0.027 0.000 0.787 180 G HN 0.449 nan 8.290 nan 0.000 0.534 181 D N 1.029 121.444 120.400 0.026 0.000 2.126 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 181 D C 2.409 178.724 176.300 0.024 0.000 1.001 181 D CA 1.194 55.209 54.000 0.025 0.000 0.841 181 D CB -0.084 40.730 40.800 0.023 0.000 0.949 181 D HN 0.239 nan 8.370 nan 0.000 0.446 182 R N 0.447 120.964 120.500 0.028 0.000 2.066 182 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 182 R C 2.029 178.327 176.300 -0.002 0.000 1.131 182 R CA 1.823 57.939 56.100 0.027 0.000 0.955 182 R CB -1.011 29.320 30.300 0.051 0.000 0.851 182 R HN 0.119 nan 8.270 nan 0.000 0.432 183 T N 0.557 115.110 114.554 -0.000 0.000 2.699 183 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 183 T C 1.817 176.522 174.700 0.008 0.000 1.036 183 T CA 1.695 63.784 62.100 -0.018 0.000 1.147 183 T CB -0.599 68.281 68.868 0.021 0.000 0.862 183 T HN 0.442 nan 8.240 nan 0.000 0.446 184 A N 1.367 124.203 122.820 0.027 0.000 1.933 184 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 184 A C 2.228 179.823 177.584 0.018 0.000 1.175 184 A CA 1.614 53.672 52.037 0.035 0.000 0.628 184 A CB -0.505 18.516 19.000 0.034 0.000 0.814 184 A HN 0.577 nan 8.150 nan 0.000 0.444 185 E N -0.417 119.788 120.200 0.008 0.000 2.047 185 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 185 E C 0.796 177.396 176.600 0.000 0.000 0.987 185 E CA 0.677 57.081 56.400 0.006 0.000 0.799 185 E CB -0.259 29.449 29.700 0.013 0.000 0.752 185 E HN 0.371 nan 8.360 nan 0.000 0.449 189 A N 0.611 123.414 122.820 -0.028 0.000 1.930 189 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 189 A C 1.959 179.485 177.584 -0.096 0.000 1.175 189 A CA 1.555 53.571 52.037 -0.035 0.000 0.627 189 A CB -0.770 18.238 19.000 0.014 0.000 0.815 189 A HN 0.412 nan 8.150 nan 0.000 0.443 190 Y N 0.586 120.730 120.300 -0.260 0.000 2.220 190 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 190 Y C 1.828 177.504 175.900 -0.373 0.000 1.129 190 Y CA 1.612 59.414 58.100 -0.497 0.000 1.161 190 Y CB -0.286 37.535 38.460 -1.066 0.000 0.997 190 Y HN 0.187 nan 8.280 nan 0.000 0.522 191 L N -0.008 120.910 121.223 -0.508 0.000 2.141 191 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 191 L C 2.512 179.157 176.870 -0.375 0.000 1.094 191 L CA 1.234 55.774 54.840 -0.500 0.000 0.763 191 L CB -0.620 41.282 42.059 -0.262 0.000 0.908 191 L HN 0.172 nan 8.230 nan 0.000 0.437 192 E N 0.602 120.644 120.200 -0.264 0.000 2.038 192 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 192 E C 2.106 178.576 176.600 -0.218 0.000 1.000 192 E CA 1.307 57.593 56.400 -0.190 0.000 0.803 192 E CB -0.054 29.572 29.700 -0.124 0.000 0.750 192 E HN 0.339 nan 8.360 nan 0.000 0.448 193 E N 0.051 120.091 120.200 -0.268 0.000 2.118 193 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 193 E C 1.893 178.324 176.600 -0.281 0.000 0.992 193 E CA 1.091 57.347 56.400 -0.239 0.000 0.804 193 E CB -0.261 29.307 29.700 -0.221 0.000 0.741 193 E HN 0.273 nan 8.360 nan 0.000 0.458 194 A N 1.471 124.006 122.820 -0.475 0.000 1.898 194 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 194 A C 2.154 179.614 177.584 -0.206 0.000 1.181 194 A CA 1.198 52.995 52.037 -0.400 0.000 0.620 194 A CB -0.390 18.238 19.000 -0.619 0.000 0.819 194 A HN 0.130 nan 8.150 nan 0.000 0.442 195 R N -0.504 119.879 120.500 -0.195 0.000 2.096 195 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 195 R C 2.429 178.686 176.300 -0.071 0.000 1.139 195 R CA 1.899 57.933 56.100 -0.110 0.000 0.952 195 R CB -0.369 29.869 30.300 -0.103 0.000 0.854 195 R HN 0.496 nan 8.270 nan 0.000 0.436 196 R N 0.333 120.785 120.500 -0.080 0.000 2.073 196 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 196 R C 2.391 178.677 176.300 -0.023 0.000 1.120 196 R CA 1.140 57.211 56.100 -0.048 0.000 0.967 196 R CB -0.292 29.976 30.300 -0.054 0.000 0.862 196 R HN 0.207 nan 8.270 nan 0.000 0.436 197 I N 0.825 121.379 120.570 -0.026 0.000 2.226 197 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 197 I C 2.067 178.222 176.117 0.063 0.000 1.100 197 I CA 1.347 62.660 61.300 0.022 0.000 1.374 197 I CB -0.181 37.830 38.000 0.019 0.000 1.057 197 I HN 0.153 nan 8.210 nan 0.000 0.413 198 L N -0.412 120.828 121.223 0.028 0.000 2.072 198 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 198 L C 2.613 179.513 176.870 0.051 0.000 1.079 198 L CA 1.028 55.894 54.840 0.042 0.000 0.752 198 L CB -0.467 41.612 42.059 0.034 0.000 0.906 198 L HN 0.123 nan 8.230 nan 0.000 0.436 199 S N -0.748 114.966 115.700 0.024 0.000 2.402 199 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 199 S C 1.342 175.957 174.600 0.026 0.000 1.021 199 S CA 1.355 59.565 58.200 0.017 0.000 0.974 199 S CB -0.209 62.990 63.200 -0.002 0.000 0.800 199 S HN 0.392 nan 8.310 nan 0.000 0.484 200 D N -0.057 120.362 120.400 0.032 0.000 2.339 200 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 200 D C 0.438 176.752 176.300 0.023 0.000 1.050 200 D CA -0.005 54.006 54.000 0.018 0.000 0.856 200 D CB 0.182 40.982 40.800 -0.000 0.000 0.922 200 D HN 0.286 nan 8.370 nan 0.000 0.518 201 H N 0.366 119.424 119.070 -0.020 0.000 2.652 201 H HA 0.143 4.699 4.556 -0.000 0.000 0.349 201 H C 1.205 176.519 175.328 -0.024 0.000 1.099 201 H CA 0.116 56.151 56.048 -0.021 0.000 1.417 201 H CB 1.088 30.835 29.762 -0.026 0.000 1.457 201 H HN -0.115 nan 8.280 nan 0.000 0.568 202 R N 2.473 122.773 120.500 -0.332 0.000 2.119 202 R HA -0.152 4.188 4.340 -0.000 0.000 0.246 202 R C 2.325 178.674 176.300 0.081 0.000 1.146 202 R CA 1.556 57.588 56.100 -0.114 0.000 0.962 202 R CB -0.554 29.637 30.300 -0.181 0.000 0.863 202 R HN 0.459 nan 8.270 nan 0.000 0.442 203 V N 1.181 121.301 119.914 0.343 0.000 2.392 203 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 203 V C 1.631 177.765 176.094 0.066 0.000 1.059 203 V CA 1.940 64.342 62.300 0.170 0.000 1.051 203 V CB -0.461 31.407 31.823 0.076 0.000 0.658 203 V HN 0.405 nan 8.190 nan 0.000 0.455 204 N N -0.338 118.410 118.700 0.081 0.000 2.376 204 N HA -0.056 4.684 4.740 -0.000 0.000 0.177 204 N C 1.831 177.354 175.510 0.021 0.000 1.024 204 N CA 0.791 53.858 53.050 0.027 0.000 0.893 204 N CB -0.087 38.415 38.487 0.025 0.000 0.980 204 N HN 0.474 nan 8.380 nan 0.000 0.439 205 K N 0.947 121.362 120.400 0.025 0.000 2.057 205 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 205 K C 1.592 178.194 176.600 0.003 0.000 1.050 205 K CA 0.816 57.107 56.287 0.008 0.000 0.935 205 K CB 0.164 32.663 32.500 -0.002 0.000 0.715 205 K HN 0.071 nan 8.250 nan 0.000 0.439 206 E N 0.590 120.794 120.200 0.006 0.000 2.153 206 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 206 E C 1.942 178.542 176.600 -0.000 0.000 0.988 206 E CA 1.061 57.462 56.400 0.002 0.000 0.811 206 E CB 0.018 29.720 29.700 0.003 0.000 0.746 206 E HN 0.309 nan 8.360 nan 0.000 0.466 207 R N 0.371 120.871 120.500 -0.001 0.000 2.073 207 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 207 R C 2.505 178.803 176.300 -0.003 0.000 1.120 207 R CA 0.884 56.980 56.100 -0.005 0.000 0.967 207 R CB -0.638 29.655 30.300 -0.012 0.000 0.862 207 R HN 0.037 nan 8.270 nan 0.000 0.436 208 V N 1.997 121.910 119.914 -0.002 0.000 2.343 208 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 208 V C 2.398 178.490 176.094 -0.002 0.000 1.051 208 V CA 1.862 64.160 62.300 -0.002 0.000 1.036 208 V CB -0.434 31.388 31.823 -0.001 0.000 0.654 208 V HN 0.182 nan 8.190 nan 0.000 0.451 209 K N 1.279 121.677 120.400 -0.002 0.000 2.148 209 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 209 K C 1.418 178.016 176.600 -0.003 0.000 1.050 209 K CA 1.722 58.007 56.287 -0.003 0.000 0.942 209 K CB -0.574 31.924 32.500 -0.004 0.000 0.724 209 K HN 0.659 nan 8.250 nan 0.000 0.446 210 N N -0.656 118.042 118.700 -0.003 0.000 2.314 210 N HA 0.119 4.859 4.740 -0.000 0.000 0.200 210 N C 0.264 175.773 175.510 -0.002 0.000 1.135 210 N CA 0.314 53.363 53.050 -0.002 0.000 0.835 210 N CB 0.509 38.995 38.487 -0.002 0.000 0.989 210 N HN 0.362 nan 8.380 nan 0.000 0.478 211 G N 1.391 110.189 108.800 -0.002 0.000 2.166 211 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 211 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 211 G C 0.255 175.154 174.900 -0.001 0.000 0.986 211 G CA 0.174 45.273 45.100 -0.002 0.000 0.683 211 G HN 0.306 nan 8.290 nan 0.000 0.527 212 R N -0.810 119.689 120.500 -0.002 0.000 2.582 212 R HA 0.589 4.929 4.340 -0.000 0.000 0.271 212 R C 1.024 177.323 176.300 -0.003 0.000 1.078 212 R CA -0.606 55.493 56.100 -0.002 0.000 1.127 212 R CB 0.435 30.732 30.300 -0.005 0.000 1.038 212 R HN 0.242 nan 8.270 nan 0.000 0.500 213 L N 5.371 126.593 121.223 -0.001 0.000 2.462 213 L HA 0.187 4.526 4.340 -0.000 0.000 0.272 213 L C -1.808 175.061 176.870 -0.002 0.000 1.166 213 L CA -1.544 53.297 54.840 0.000 0.000 0.880 213 L CB 0.555 42.616 42.059 0.003 0.000 1.142 213 L HN 0.391 nan 8.230 nan 0.000 0.473 214 P HA 0.107 nan 4.420 nan 0.000 0.284 214 P C -0.042 177.261 177.300 0.005 0.000 1.253 214 P CA -0.420 62.676 63.100 -0.006 0.000 0.800 214 P CB 1.077 32.777 31.700 -0.001 0.000 0.961 215 G N 2.499 111.293 108.800 -0.011 0.000 3.209 215 G HA2 0.027 3.987 3.960 -0.000 0.000 0.274 215 G HA3 0.027 3.987 3.960 -0.000 0.000 0.274 215 G C 0.685 175.626 174.900 0.069 0.000 0.850 215 G CA -0.460 44.667 45.100 0.044 0.000 1.907 215 G HN 0.563 nan 8.290 nan 0.000 0.591 216 N N 0.329 119.060 118.700 0.052 0.000 2.270 216 N HA 0.084 4.824 4.740 -0.000 0.000 0.198 216 N C 0.128 175.654 175.510 0.028 0.000 1.117 216 N CA -0.243 52.827 53.050 0.033 0.000 0.845 216 N CB 0.771 39.265 38.487 0.011 0.000 0.980 216 N HN 0.480 nan 8.380 nan 0.000 0.486 217 E N -0.290 119.943 120.200 0.054 0.000 2.363 217 E HA 0.432 4.782 4.350 -0.000 0.000 0.281 217 E C -2.243 174.362 176.600 0.008 0.000 0.953 217 E CA -0.785 55.615 56.400 0.001 0.000 0.778 217 E CB 1.250 30.937 29.700 -0.021 0.000 1.220 217 E HN 0.059 nan 8.360 nan 0.000 0.431 218 L N 5.236 126.408 121.223 -0.085 0.000 2.283 218 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 218 L C -1.424 175.345 176.870 -0.168 0.000 1.033 218 L CA -0.339 54.393 54.840 -0.179 0.000 0.848 218 L CB 0.607 42.527 42.059 -0.232 0.000 1.226 218 L HN 0.650 nan 8.230 nan 0.000 0.429 219 L N 5.568 126.706 121.223 -0.143 0.000 2.360 219 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 219 L C -0.146 176.642 176.870 -0.137 0.000 1.121 219 L CA -0.258 54.502 54.840 -0.133 0.000 0.845 219 L CB 1.071 43.063 42.059 -0.111 0.000 1.143 219 L HN 0.322 nan 8.230 nan 0.000 0.452 220 V N 5.147 124.971 119.914 -0.149 0.000 2.667 220 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 220 V C -0.149 175.944 176.094 -0.002 0.000 1.048 220 V CA -0.560 61.655 62.300 -0.142 0.000 0.928 220 V CB 2.265 33.844 31.823 -0.406 0.000 1.004 220 V HN 0.795 nan 8.190 nan 0.000 0.444 221 R N 2.660 123.261 120.500 0.169 0.000 2.604 221 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 221 R C -0.606 175.862 176.300 0.280 0.000 1.052 221 R CA 0.026 56.248 56.100 0.203 0.000 0.902 221 R CB 1.926 32.308 30.300 0.136 0.000 1.233 221 R HN 0.758 nan 8.270 nan 0.000 0.455 222 S N 0.168 115.993 115.700 0.209 0.000 3.858 222 S HA -0.185 4.285 4.470 -0.000 0.000 0.356 222 S C -0.181 174.412 174.600 -0.012 0.000 1.013 222 S CA 0.658 58.922 58.200 0.106 0.000 1.083 222 S CB -1.460 61.799 63.200 0.099 0.000 0.883 222 S HN 0.872 nan 8.310 nan 0.000 0.475 223 A N 0.758 123.517 122.820 -0.102 0.000 2.566 223 A HA 0.492 4.812 4.320 -0.000 0.000 0.245 223 A C 0.921 178.306 177.584 -0.332 0.000 1.056 223 A CA 0.759 52.459 52.037 -0.563 0.000 0.757 223 A CB 0.131 18.847 19.000 -0.473 0.000 0.979 223 A HN 1.287 nan 8.150 nan 0.000 0.508 224 G N 2.082 110.663 108.800 -0.364 0.000 2.666 224 G HA2 0.496 4.456 3.960 -0.000 0.000 0.303 224 G HA3 0.496 4.456 3.960 -0.000 0.000 0.303 224 G C -0.581 174.197 174.900 -0.204 0.000 1.412 224 G CA -0.657 44.315 45.100 -0.213 0.000 0.979 224 G HN 0.773 nan 8.290 nan 0.000 0.507 225 K N 2.299 122.615 120.400 -0.141 0.000 2.258 225 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 225 K C 0.101 176.655 176.600 -0.076 0.000 1.051 225 K CA -0.492 55.733 56.287 -0.102 0.000 0.923 225 K CB 1.132 33.592 32.500 -0.067 0.000 1.046 225 K HN 0.224 nan 8.250 nan 0.000 0.474 226 V N 8.068 127.941 119.914 -0.067 0.000 2.450 226 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 226 V C -1.662 174.428 176.094 -0.007 0.000 1.019 226 V CA -1.095 61.180 62.300 -0.043 0.000 1.062 226 V CB 0.207 32.004 31.823 -0.043 0.000 0.979 226 V HN 0.827 nan 8.190 nan 0.000 0.477 227 P HA 0.267 nan 4.420 nan 0.000 0.277 227 P C -0.495 176.859 177.300 0.090 0.000 1.276 227 P CA -0.581 62.550 63.100 0.051 0.000 0.788 227 P CB 0.742 32.480 31.700 0.062 0.000 1.114 228 A N 0.946 123.834 122.820 0.113 0.000 2.491 228 A HA 0.379 4.698 4.320 -0.000 0.000 0.261 228 A C 0.107 177.827 177.584 0.227 0.000 1.101 228 A CA 0.083 52.200 52.037 0.133 0.000 0.772 228 A CB -1.001 18.071 19.000 0.120 0.000 1.043 228 A HN 0.317 nan 8.150 nan 0.000 0.501 229 I N 4.787 125.449 120.570 0.152 0.000 2.411 229 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 229 I C -2.383 173.779 176.117 0.076 0.000 1.012 229 I CA -2.393 58.981 61.300 0.123 0.000 1.119 229 I CB 1.079 39.100 38.000 0.036 0.000 1.261 229 I HN 0.373 nan 8.210 nan 0.000 0.448 230 P HA 0.052 nan 4.420 nan 0.000 0.265 230 P C 0.445 177.821 177.300 0.127 0.000 1.193 230 P CA 0.185 63.327 63.100 0.069 0.000 0.765 230 P CB 0.472 32.170 31.700 -0.004 0.000 0.823 231 S N 2.598 118.350 115.700 0.087 0.000 2.592 231 S HA -0.023 4.447 4.470 -0.000 0.000 0.256 231 S C 0.981 175.693 174.600 0.187 0.000 1.369 231 S CA -0.212 58.061 58.200 0.121 0.000 0.984 231 S CB -0.144 63.106 63.200 0.085 0.000 0.919 231 S HN 0.419 nan 8.310 nan 0.000 0.576 232 F N 1.208 121.211 119.950 0.088 0.000 2.146 232 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 232 F C 2.575 178.379 175.800 0.007 0.000 1.096 232 F CA 2.103 60.152 58.000 0.080 0.000 1.275 232 F CB -1.004 38.024 39.000 0.048 0.000 1.008 232 F HN 0.707 nan 8.300 nan 0.000 0.480 233 T N 0.254 114.839 114.554 0.052 0.000 2.580 233 T HA -0.260 4.090 4.350 -0.000 0.000 0.265 233 T C 1.676 176.307 174.700 -0.115 0.000 1.063 233 T CA 2.008 64.087 62.100 -0.036 0.000 1.170 233 T CB -0.501 68.401 68.868 0.056 0.000 0.863 233 T HN 0.330 nan 8.240 nan 0.000 0.418 234 E N 0.520 120.682 120.200 -0.063 0.000 2.065 234 E HA -0.233 4.117 4.350 -0.000 0.000 0.201 234 E C 2.264 178.776 176.600 -0.147 0.000 1.016 234 E CA 1.598 57.953 56.400 -0.074 0.000 0.818 234 E CB -0.131 29.549 29.700 -0.034 0.000 0.749 234 E HN 0.247 nan 8.360 nan 0.000 0.453 235 K N 0.144 120.411 120.400 -0.221 0.000 2.155 235 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 235 K C 1.032 177.388 176.600 -0.407 0.000 1.052 235 K CA 1.176 57.259 56.287 -0.341 0.000 0.948 235 K CB 0.374 32.555 32.500 -0.532 0.000 0.728 235 K HN 0.012 nan 8.250 nan 0.000 0.448 236 N N 0.008 118.402 118.700 -0.509 0.000 2.143 236 N HA 0.128 4.868 4.740 -0.000 0.000 0.222 236 N C -0.781 174.512 175.510 -0.361 0.000 1.264 236 N CA -0.084 52.641 53.050 -0.543 0.000 0.897 236 N CB 0.687 38.589 38.487 -0.975 0.000 1.092 236 N HN -0.032 nan 8.380 nan 0.000 0.516 240 G N 1.668 110.728 108.800 0.433 0.000 2.498 240 G HA2 0.901 4.861 3.960 -0.000 0.000 0.312 240 G HA3 0.901 4.861 3.960 -0.000 0.000 0.312 240 G C -1.314 173.643 174.900 0.095 0.000 1.230 240 G CA -0.467 44.737 45.100 0.174 0.000 0.968 240 G HN 0.686 nan 8.290 nan 0.000 0.481 241 A N -0.879 121.920 122.820 -0.035 0.000 2.569 241 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 241 A C -1.185 176.375 177.584 -0.040 0.000 1.136 241 A CA -0.566 51.412 52.037 -0.098 0.000 0.710 241 A CB 1.413 20.197 19.000 -0.360 0.000 1.303 241 A HN 1.172 nan 8.150 nan 0.000 0.413 242 c N 0.729 119.333 118.600 0.007 0.000 2.446 242 c HA 0.584 5.154 4.570 -0.000 0.000 0.329 242 c C -0.374 173.754 174.090 0.064 0.000 1.166 242 c CA -0.552 55.773 56.329 -0.006 0.000 1.341 242 c CB 0.767 43.231 42.510 -0.078 0.000 1.970 242 c HN 0.585 nan 8.230 nan 0.000 0.452 243 V N 4.913 124.843 119.914 0.027 0.000 2.270 243 V HA 0.531 4.651 4.120 -0.000 0.000 0.263 243 V C 0.089 176.178 176.094 -0.008 0.000 1.066 243 V CA -0.012 62.313 62.300 0.042 0.000 0.857 243 V CB 0.436 32.255 31.823 -0.006 0.000 1.099 243 V HN 0.762 nan 8.190 nan 0.000 0.476 244 V N 1.508 121.402 119.914 -0.034 0.000 3.078 244 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 244 V C 0.545 176.583 176.094 -0.094 0.000 1.138 244 V CA 0.104 62.349 62.300 -0.092 0.000 1.007 244 V CB 1.908 33.623 31.823 -0.180 0.000 1.045 244 V HN 0.480 nan 8.190 nan 0.000 0.432 245 G N 0.402 109.141 108.800 -0.102 0.000 2.747 245 G HA2 0.170 4.130 3.960 -0.000 0.000 0.202 245 G HA3 0.170 4.130 3.960 -0.000 0.000 0.202 245 G C 0.530 175.363 174.900 -0.111 0.000 1.090 245 G CA 0.457 45.508 45.100 -0.082 0.000 0.779 245 G HN 0.777 nan 8.290 nan 0.000 0.535 246 S N 2.428 118.024 115.700 -0.174 0.000 2.525 246 S HA 0.200 4.670 4.470 -0.000 0.000 0.285 246 S C -1.492 172.958 174.600 -0.249 0.000 1.283 246 S CA -0.630 57.454 58.200 -0.194 0.000 1.072 246 S CB 1.833 64.838 63.200 -0.325 0.000 0.867 246 S HN 0.054 nan 8.310 nan 0.000 0.492 247 P HA -0.100 nan 4.420 nan 0.000 0.217 247 P C 1.729 178.985 177.300 -0.073 0.000 1.150 247 P CA 0.837 63.901 63.100 -0.061 0.000 0.832 247 P CB -0.070 31.642 31.700 0.021 0.000 0.787 248 W N -0.010 121.255 121.300 -0.057 0.000 2.358 248 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 248 W C 1.482 177.925 176.519 -0.127 0.000 1.208 248 W CA 0.588 57.870 57.345 -0.106 0.000 1.274 248 W CB -1.632 27.816 29.460 -0.019 0.000 1.138 248 W HN -0.097 nan 8.180 nan 0.000 0.515 249 L N 1.383 121.793 121.223 -1.354 0.000 2.046 249 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 249 L C 2.870 179.421 176.870 -0.532 0.000 1.077 249 L CA 1.867 56.010 54.840 -1.162 0.000 0.747 249 L CB -0.493 40.836 42.059 -1.215 0.000 0.896 249 L HN -0.089 nan 8.230 nan 0.000 0.432 250 K N -0.219 119.947 120.400 -0.391 0.000 2.044 250 K HA -0.175 4.144 4.320 -0.000 0.000 0.210 250 K C 1.947 178.423 176.600 -0.207 0.000 1.049 250 K CA 1.555 57.693 56.287 -0.248 0.000 0.927 250 K CB -0.700 31.687 32.500 -0.188 0.000 0.713 250 K HN 0.420 nan 8.250 nan 0.000 0.443 251 G N 0.933 109.618 108.800 -0.192 0.000 2.421 251 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 251 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 251 G C 1.393 176.197 174.900 -0.160 0.000 1.171 251 G CA 0.583 45.591 45.100 -0.153 0.000 0.775 251 G HN 0.190 nan 8.290 nan 0.000 0.543 252 L N 0.325 121.443 121.223 -0.176 0.000 2.013 252 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 252 L C 2.930 179.720 176.870 -0.133 0.000 1.073 252 L CA 1.840 56.602 54.840 -0.130 0.000 0.753 252 L CB -0.535 41.482 42.059 -0.070 0.000 0.890 252 L HN 0.307 nan 8.230 nan 0.000 0.432 253 c N -0.553 117.951 118.600 -0.161 0.000 2.429 253 c HA -0.143 4.427 4.570 -0.000 0.000 0.277 253 c C 2.801 176.820 174.090 -0.119 0.000 1.262 253 c CA 0.513 56.757 56.329 -0.142 0.000 1.733 253 c CB -1.069 41.343 42.510 -0.163 0.000 2.010 253 c HN 0.469 nan 8.230 nan 0.000 0.483 254 R N 0.228 120.653 120.500 -0.125 0.000 2.092 254 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 254 R C 2.104 178.356 176.300 -0.081 0.000 1.119 254 R CA 1.106 57.146 56.100 -0.101 0.000 0.970 254 R CB -0.617 29.621 30.300 -0.103 0.000 0.864 254 R HN 0.437 nan 8.270 nan 0.000 0.440 255 L N 1.131 122.298 121.223 -0.093 0.000 2.127 255 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 255 L C 1.597 178.428 176.870 -0.066 0.000 1.089 255 L CA 1.769 56.559 54.840 -0.083 0.000 0.757 255 L CB -0.182 41.815 42.059 -0.102 0.000 0.899 255 L HN 0.134 nan 8.230 nan 0.000 0.434 256 L N -0.861 120.322 121.223 -0.067 0.000 2.592 256 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 256 L C 0.644 177.545 176.870 0.051 0.000 1.127 256 L CA -0.391 54.442 54.840 -0.013 0.000 0.884 256 L CB -0.292 41.756 42.059 -0.019 0.000 1.065 256 L HN 0.268 nan 8.230 nan 0.000 0.457 260 V N 1.406 120.944 119.914 -0.626 0.000 2.495 260 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 260 V C -0.913 174.689 176.094 -0.819 0.000 1.031 260 V CA -0.557 61.437 62.300 -0.510 0.000 0.871 260 V CB 1.346 32.988 31.823 -0.302 0.000 0.988 260 V HN 0.404 nan 8.190 nan 0.000 0.432 261 F N 2.316 122.208 119.950 -0.097 0.000 2.507 261 F HA 0.471 4.998 4.527 -0.000 0.000 0.328 261 F C -0.002 175.752 175.800 -0.077 0.000 1.136 261 F CA -0.702 57.251 58.000 -0.079 0.000 0.930 261 F CB 1.651 40.602 39.000 -0.082 0.000 1.166 261 F HN 0.337 nan 8.300 nan 0.000 0.436 262 D N 3.526 123.963 120.400 0.060 0.000 2.473 262 D HA 0.283 4.923 4.640 -0.000 0.000 0.226 262 D C -0.766 175.551 176.300 0.027 0.000 1.089 262 D CA -0.110 53.898 54.000 0.014 0.000 0.883 262 D CB 1.484 42.268 40.800 -0.027 0.000 1.029 262 D HN 0.179 nan 8.370 nan 0.000 0.517 263 V N 5.596 125.524 119.914 0.024 0.000 2.470 263 V HA 0.211 4.331 4.120 -0.000 0.000 0.276 263 V C -1.664 174.422 176.094 -0.014 0.000 1.040 263 V CA -1.215 61.090 62.300 0.008 0.000 1.008 263 V CB 0.652 32.474 31.823 -0.003 0.000 0.990 263 V HN 0.464 nan 8.190 nan 0.000 0.477 264 P HA 0.501 nan 4.420 nan 0.000 0.266 264 P C 0.297 177.573 177.300 -0.042 0.000 1.195 264 P CA 0.567 63.652 63.100 -0.025 0.000 0.768 264 P CB 0.643 32.331 31.700 -0.019 0.000 0.838 273 N N 1.026 119.490 118.700 -0.392 0.000 2.702 273 N HA -0.167 4.573 4.740 -0.000 0.000 0.255 273 N C 0.142 175.525 175.510 -0.213 0.000 0.983 273 N CA 0.897 53.807 53.050 -0.233 0.000 0.768 273 N CB -1.565 36.838 38.487 -0.140 0.000 0.918 273 N HN 0.561 nan 8.380 nan 0.000 0.540 274 Y N -0.492 119.800 120.300 -0.013 0.000 2.181 274 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 274 Y C 2.396 178.279 175.900 -0.028 0.000 1.146 274 Y CA 1.551 59.639 58.100 -0.018 0.000 1.164 274 Y CB -0.423 38.028 38.460 -0.014 0.000 0.982 274 Y HN 0.209 nan 8.280 nan 0.000 0.515 275 R N 0.325 120.886 120.500 0.102 0.000 2.097 275 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 275 R C 2.601 178.905 176.300 0.007 0.000 1.135 275 R CA 1.910 58.034 56.100 0.040 0.000 0.934 275 R CB -1.239 29.070 30.300 0.015 0.000 0.846 275 R HN 0.397 nan 8.270 nan 0.000 0.431 276 G N 0.032 108.826 108.800 -0.011 0.000 2.422 276 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 276 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 276 G C 1.225 176.108 174.900 -0.028 0.000 1.146 276 G CA 0.935 46.020 45.100 -0.026 0.000 0.769 276 G HN 0.342 nan 8.290 nan 0.000 0.547 277 K N -0.281 120.114 120.400 -0.009 0.000 2.026 277 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 277 K C 2.400 178.985 176.600 -0.026 0.000 1.048 277 K CA 0.893 57.176 56.287 -0.008 0.000 0.929 277 K CB -0.163 32.356 32.500 0.032 0.000 0.713 277 K HN 0.176 nan 8.250 nan 0.000 0.439 278 I N 1.769 122.333 120.570 -0.011 0.000 2.252 278 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 278 I C 2.034 178.119 176.117 -0.054 0.000 1.102 278 I CA 1.493 62.772 61.300 -0.035 0.000 1.385 278 I CB -1.070 36.913 38.000 -0.028 0.000 1.064 278 I HN 0.223 nan 8.210 nan 0.000 0.414 279 E N 0.549 120.720 120.200 -0.047 0.000 2.077 279 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 279 E C 2.114 178.666 176.600 -0.081 0.000 0.989 279 E CA 1.322 57.687 56.400 -0.058 0.000 0.800 279 E CB -0.015 29.657 29.700 -0.047 0.000 0.746 279 E HN 0.198 nan 8.360 nan 0.000 0.452 280 K N 1.182 121.525 120.400 -0.094 0.000 2.057 280 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 280 K C 1.831 178.318 176.600 -0.188 0.000 1.050 280 K CA 1.447 57.645 56.287 -0.148 0.000 0.935 280 K CB -0.465 31.946 32.500 -0.149 0.000 0.715 280 K HN 0.080 nan 8.250 nan 0.000 0.439 281 A N 0.356 123.086 122.820 -0.151 0.000 1.883 281 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 281 A C 2.308 179.810 177.584 -0.136 0.000 1.186 281 A CA 2.109 54.052 52.037 -0.158 0.000 0.624 281 A CB -0.984 17.942 19.000 -0.122 0.000 0.822 281 A HN 0.128 nan 8.150 nan 0.000 0.444 282 V N 0.844 120.697 119.914 -0.103 0.000 2.282 282 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 282 V C 2.062 178.110 176.094 -0.076 0.000 1.057 282 V CA 2.317 64.571 62.300 -0.076 0.000 1.032 282 V CB -0.984 30.802 31.823 -0.062 0.000 0.645 282 V HN 0.497 nan 8.190 nan 0.000 0.447 283 D N 0.056 120.398 120.400 -0.097 0.000 2.218 283 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 283 D C 1.996 178.238 176.300 -0.097 0.000 0.976 283 D CA 1.024 54.967 54.000 -0.094 0.000 0.853 283 D CB -0.138 40.596 40.800 -0.110 0.000 0.939 283 D HN 0.389 nan 8.370 nan 0.000 0.481 284 L N 0.769 121.909 121.223 -0.137 0.000 2.395 284 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 284 L C 2.404 179.284 176.870 0.017 0.000 1.130 284 L CA 0.892 55.670 54.840 -0.103 0.000 0.826 284 L CB -0.553 41.337 42.059 -0.281 0.000 0.941 284 L HN 0.081 nan 8.230 nan 0.000 0.451 285 T N -3.360 111.186 114.554 -0.014 0.000 2.897 285 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 285 T C 2.076 176.794 174.700 0.030 0.000 1.084 285 T CA 1.348 63.460 62.100 0.020 0.000 1.123 285 T CB -0.385 68.486 68.868 0.006 0.000 0.865 285 T HN 0.438 nan 8.240 nan 0.000 0.496 286 S N 2.267 117.973 115.700 0.010 0.000 2.368 286 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 286 S C 2.346 176.954 174.600 0.012 0.000 1.029 286 S CA 1.312 59.510 58.200 -0.002 0.000 0.988 286 S CB -0.809 62.378 63.200 -0.021 0.000 0.838 286 S HN 0.782 nan 8.310 nan 0.000 0.462 287 S N 0.124 115.855 115.700 0.051 0.000 2.441 287 S HA 0.232 4.702 4.470 -0.000 0.000 0.224 287 S C 0.411 174.962 174.600 -0.082 0.000 1.043 287 S CA -0.229 57.972 58.200 0.003 0.000 0.948 287 S CB -0.502 62.714 63.200 0.025 0.000 0.810 287 S HN 0.685 nan 8.310 nan 0.000 0.504 288 H N 0.543 119.635 119.070 0.037 0.000 2.737 288 H HA 0.558 5.114 4.556 -0.000 0.000 0.358 288 H C -0.055 175.330 175.328 0.095 0.000 1.187 288 H CA -0.609 55.488 56.048 0.082 0.000 1.221 288 H CB 0.945 30.765 29.762 0.098 0.000 1.799 288 H HN 0.008 nan 8.280 nan 0.000 0.568 289 D N -0.041 120.534 120.400 0.290 0.000 2.327 289 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 289 D C -0.347 176.140 176.300 0.312 0.000 0.989 289 D CA 0.759 54.909 54.000 0.250 0.000 0.873 289 D CB 0.739 41.684 40.800 0.242 0.000 0.955 289 D HN 0.219 nan 8.370 nan 0.000 0.515 290 F N 0.867 120.924 119.950 0.178 0.000 2.573 290 F HA 0.398 4.925 4.527 -0.000 0.000 0.316 290 F C -1.640 174.163 175.800 0.005 0.000 1.148 290 F CA -0.842 57.231 58.000 0.122 0.000 0.940 290 F CB 1.747 40.885 39.000 0.231 0.000 1.214 290 F HN -0.417 nan 8.300 nan 0.000 0.448 291 V N 7.042 126.659 119.914 -0.494 0.000 2.483 291 V HA 0.391 4.511 4.120 -0.000 0.000 0.297 291 V C -0.853 174.930 176.094 -0.519 0.000 1.027 291 V CA -0.743 61.355 62.300 -0.336 0.000 0.855 291 V CB 1.554 33.229 31.823 -0.248 0.000 0.995 291 V HN 0.682 nan 8.190 nan 0.000 0.424 292 L N 7.189 128.311 121.223 -0.170 0.000 2.292 292 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 292 L C -0.455 176.384 176.870 -0.052 0.000 1.065 292 L CA 0.352 55.164 54.840 -0.047 0.000 0.806 292 L CB 1.499 43.668 42.059 0.183 0.000 1.175 292 L HN 0.443 nan 8.230 nan 0.000 0.431 293 V N 4.876 124.761 119.914 -0.049 0.000 2.448 293 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 293 V C -0.427 175.679 176.094 0.021 0.000 1.025 293 V CA -0.684 61.601 62.300 -0.026 0.000 0.859 293 V CB 1.500 33.296 31.823 -0.045 0.000 0.988 293 V HN 0.853 nan 8.190 nan 0.000 0.431 294 N N 3.893 122.609 118.700 0.027 0.000 2.392 294 N HA 0.666 5.406 4.740 -0.000 0.000 0.283 294 N C -1.239 174.312 175.510 0.068 0.000 1.003 294 N CA -0.357 52.732 53.050 0.066 0.000 0.892 294 N CB 1.284 39.788 38.487 0.028 0.000 1.193 294 N HN 0.674 nan 8.380 nan 0.000 0.487 295 I N 2.646 123.270 120.570 0.091 0.000 2.465 295 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 295 I C -0.396 175.796 176.117 0.125 0.000 1.014 295 I CA -0.959 60.411 61.300 0.117 0.000 1.093 295 I CB 1.636 39.669 38.000 0.055 0.000 1.267 295 I HN 0.254 nan 8.210 nan 0.000 0.431 296 K N 5.484 125.990 120.400 0.178 0.000 2.253 296 K HA 0.433 4.753 4.320 -0.000 0.000 0.277 296 K C 0.095 176.798 176.600 0.173 0.000 1.053 296 K CA -0.277 56.105 56.287 0.157 0.000 0.892 296 K CB 1.793 34.377 32.500 0.141 0.000 1.102 296 K HN 0.684 nan 8.250 nan 0.000 0.469 297 A N 2.909 125.785 122.820 0.095 0.000 2.579 297 A HA 0.187 4.506 4.320 -0.000 0.000 0.273 297 A C 0.135 177.761 177.584 0.071 0.000 1.363 297 A CA 0.131 52.204 52.037 0.060 0.000 0.953 297 A CB -0.031 18.967 19.000 -0.004 0.000 1.034 297 A HN 0.587 nan 8.150 nan 0.000 0.536 306 N N -0.272 118.494 118.700 0.109 0.000 2.332 306 N HA 0.214 4.954 4.740 -0.000 0.000 0.282 306 N C 0.326 175.977 175.510 0.235 0.000 1.288 306 N CA -0.480 52.674 53.050 0.174 0.000 0.949 306 N CB 1.067 39.628 38.487 0.123 0.000 1.108 306 N HN 0.323 nan 8.380 nan 0.000 0.542 307 Y N 0.022 120.333 120.300 0.019 0.000 2.206 307 Y HA 0.127 4.677 4.550 -0.000 0.000 0.292 307 Y C -0.719 175.194 175.900 0.022 0.000 1.123 307 Y CA 0.410 58.521 58.100 0.019 0.000 1.142 307 Y CB -1.464 37.005 38.460 0.015 0.000 1.006 307 Y HN 0.499 nan 8.280 nan 0.000 0.518 308 P HA -0.188 nan 4.420 nan 0.000 0.216 308 P C 1.808 179.142 177.300 0.057 0.000 1.150 308 P CA 1.293 64.447 63.100 0.090 0.000 0.837 308 P CB -0.016 31.731 31.700 0.079 0.000 0.786 309 L N -0.203 121.056 121.223 0.060 0.000 1.994 309 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 309 L C 2.155 179.038 176.870 0.022 0.000 1.071 309 L CA 2.041 56.908 54.840 0.045 0.000 0.745 309 L CB -0.911 41.180 42.059 0.052 0.000 0.892 309 L HN -0.204 nan 8.230 nan 0.000 0.431 310 K N -0.992 119.401 120.400 -0.011 0.000 2.063 310 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 310 K C 2.283 178.844 176.600 -0.065 0.000 1.048 310 K CA 1.709 57.957 56.287 -0.064 0.000 0.928 310 K CB -0.332 32.062 32.500 -0.176 0.000 0.713 310 K HN 0.239 nan 8.250 nan 0.000 0.442 311 R N 1.253 121.717 120.500 -0.060 0.000 2.094 311 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 311 R C 1.368 177.673 176.300 0.009 0.000 1.137 311 R CA 2.229 58.313 56.100 -0.025 0.000 0.943 311 R CB -0.243 30.060 30.300 0.005 0.000 0.850 311 R HN 0.153 nan 8.270 nan 0.000 0.433 312 D N 0.077 120.492 120.400 0.026 0.000 2.149 312 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 312 D C 1.855 178.184 176.300 0.048 0.000 0.990 312 D CA 1.495 55.522 54.000 0.044 0.000 0.839 312 D CB -0.243 40.586 40.800 0.048 0.000 0.948 312 D HN 0.311 nan 8.370 nan 0.000 0.460 313 V N -0.437 119.501 119.914 0.039 0.000 2.548 313 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 313 V C 2.150 178.215 176.094 -0.048 0.000 1.055 313 V CA 0.965 63.293 62.300 0.047 0.000 1.065 313 V CB -0.554 31.315 31.823 0.076 0.000 0.681 313 V HN 0.110 nan 8.190 nan 0.000 0.462 314 I N 0.592 121.132 120.570 -0.050 0.000 2.226 314 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 314 I C 2.834 178.924 176.117 -0.045 0.000 1.100 314 I CA 2.275 63.532 61.300 -0.070 0.000 1.374 314 I CB -0.451 37.523 38.000 -0.042 0.000 1.057 314 I HN 0.404 nan 8.210 nan 0.000 0.413 315 E N 0.406 120.612 120.200 0.011 0.000 2.077 315 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 315 E C 1.696 178.323 176.600 0.046 0.000 0.989 315 E CA 1.557 57.990 56.400 0.056 0.000 0.800 315 E CB -0.156 29.614 29.700 0.117 0.000 0.746 315 E HN 0.414 nan 8.360 nan 0.000 0.452 316 D N 0.728 121.157 120.400 0.048 0.000 2.117 316 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 316 D C 1.812 178.129 176.300 0.029 0.000 0.987 316 D CA 0.926 54.983 54.000 0.095 0.000 0.829 316 D CB -0.042 40.880 40.800 0.203 0.000 0.961 316 D HN 0.105 nan 8.370 nan 0.000 0.460 317 I N 0.020 120.478 120.570 -0.185 0.000 2.252 317 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 317 I C 2.023 178.051 176.117 -0.148 0.000 1.102 317 I CA 1.247 62.343 61.300 -0.341 0.000 1.385 317 I CB -0.237 37.464 38.000 -0.499 0.000 1.064 317 I HN 0.017 nan 8.210 nan 0.000 0.414 318 D N 0.710 121.049 120.400 -0.101 0.000 2.123 318 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 318 D C 2.364 178.626 176.300 -0.065 0.000 0.992 318 D CA 1.319 55.267 54.000 -0.087 0.000 0.833 318 D CB 0.048 40.795 40.800 -0.088 0.000 0.954 318 D HN 0.058 nan 8.370 nan 0.000 0.455 319 R N -0.034 120.455 120.500 -0.018 0.000 2.105 319 R HA 0.014 4.354 4.340 -0.000 0.000 0.239 319 R C 1.040 177.335 176.300 -0.008 0.000 1.135 319 R CA 0.875 56.979 56.100 0.006 0.000 0.967 319 R CB -0.238 30.091 30.300 0.050 0.000 0.861 319 R HN 0.159 nan 8.270 nan 0.000 0.442 323 P HA -0.081 nan 4.420 nan 0.000 0.216 323 P C 1.507 178.722 177.300 -0.143 0.000 1.150 323 P CA 1.120 64.143 63.100 -0.128 0.000 0.837 323 P CB -0.116 31.532 31.700 -0.087 0.000 0.786 324 L N -0.756 120.387 121.223 -0.133 0.000 2.351 324 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 324 L C 2.142 178.905 176.870 -0.178 0.000 1.127 324 L CA 1.438 56.215 54.840 -0.105 0.000 0.786 324 L CB -0.844 41.166 42.059 -0.082 0.000 0.914 324 L HN 0.057 nan 8.230 nan 0.000 0.443 325 K N -0.645 119.518 120.400 -0.396 0.000 2.288 325 K HA -0.098 4.222 4.320 -0.000 0.000 0.201 325 K C 2.192 178.496 176.600 -0.494 0.000 1.048 325 K CA 1.271 57.066 56.287 -0.821 0.000 0.956 325 K CB 0.017 31.780 32.500 -1.228 0.000 0.746 325 K HN 0.162 nan 8.250 nan 0.000 0.461 326 S N 0.782 116.331 115.700 -0.251 0.000 2.556 326 S HA 0.063 4.533 4.470 -0.000 0.000 0.216 326 S C 1.325 175.919 174.600 -0.011 0.000 0.970 326 S CA -0.334 57.789 58.200 -0.128 0.000 0.912 326 S CB 0.045 63.169 63.200 -0.126 0.000 0.790 326 S HN 0.371 nan 8.310 nan 0.000 0.504 327 I N -2.263 118.329 120.570 0.038 0.000 4.025 327 I HA 0.564 4.734 4.170 -0.000 0.000 0.336 327 I C 1.658 177.824 176.117 0.082 0.000 1.390 327 I CA -0.191 61.149 61.300 0.067 0.000 1.099 327 I CB -0.213 37.818 38.000 0.051 0.000 1.049 327 I HN 0.118 nan 8.210 nan 0.000 0.394 328 G N 2.234 111.128 108.800 0.156 0.000 2.470 328 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 328 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 328 G C 1.204 176.050 174.900 -0.091 0.000 1.121 328 G CA 1.172 46.308 45.100 0.060 0.000 0.766 328 G HN 0.653 nan 8.290 nan 0.000 0.553 329 D N 0.117 120.437 120.400 -0.134 0.000 2.178 329 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 329 D C 1.261 177.201 176.300 -0.600 0.000 0.980 329 D CA 1.074 54.842 54.000 -0.387 0.000 0.842 329 D CB -0.559 39.946 40.800 -0.490 0.000 0.948 329 D HN 0.433 nan 8.370 nan 0.000 0.472 330 H N -0.353 118.720 119.070 0.006 0.000 2.785 330 H HA 0.720 5.276 4.556 -0.000 0.000 0.268 330 H C 0.015 175.344 175.328 0.002 0.000 1.153 330 H CA 0.012 56.061 56.048 0.003 0.000 1.111 330 H CB 0.877 30.641 29.762 0.005 0.000 1.633 330 H HN 0.258 nan 8.280 nan 0.000 0.576 331 A N 0.744 123.593 122.820 0.048 0.000 2.574 331 A HA 0.529 4.848 4.320 -0.000 0.000 0.297 331 A C -1.064 176.515 177.584 -0.008 0.000 1.062 331 A CA -0.540 51.518 52.037 0.035 0.000 0.686 331 A CB 1.475 20.504 19.000 0.047 0.000 1.285 331 A HN -0.007 nan 8.150 nan 0.000 0.403 332 V N 3.288 123.206 119.914 0.006 0.000 2.370 332 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 332 V C -0.319 175.797 176.094 0.037 0.000 1.029 332 V CA -0.459 61.847 62.300 0.010 0.000 0.870 332 V CB 1.054 32.909 31.823 0.053 0.000 0.984 332 V HN 0.631 nan 8.190 nan 0.000 0.451 333 I N 4.010 124.626 120.570 0.076 0.000 2.359 333 I HA 0.384 4.553 4.170 -0.000 0.000 0.294 333 I C 0.015 176.147 176.117 0.025 0.000 0.987 333 I CA -0.181 61.157 61.300 0.064 0.000 1.225 333 I CB 1.307 39.388 38.000 0.136 0.000 1.366 333 I HN 0.671 nan 8.210 nan 0.000 0.466 334 C N 7.229 126.480 119.300 -0.080 0.000 2.396 334 C HA 0.742 5.202 4.460 -0.000 0.000 0.321 334 C C -0.262 174.584 174.990 -0.239 0.000 1.233 334 C CA -0.200 58.674 59.018 -0.240 0.000 1.440 334 C CB 0.779 28.352 27.740 -0.279 0.000 2.110 334 C HN 0.573 nan 8.230 nan 0.000 0.473 335 V N 5.949 125.677 119.914 -0.309 0.000 2.409 335 V HA 0.727 4.847 4.120 -0.000 0.000 0.291 335 V C 0.332 176.322 176.094 -0.173 0.000 1.020 335 V CA -0.003 62.134 62.300 -0.273 0.000 0.848 335 V CB 1.507 33.065 31.823 -0.442 0.000 0.990 335 V HN 0.999 nan 8.190 nan 0.000 0.430 336 T N 2.910 117.428 114.554 -0.059 0.000 2.804 336 T HA 0.809 5.159 4.350 -0.000 0.000 0.290 336 T C 0.024 174.766 174.700 0.069 0.000 1.099 336 T CA 0.222 62.351 62.100 0.049 0.000 1.011 336 T CB 2.009 70.869 68.868 -0.013 0.000 1.291 336 T HN 0.905 nan 8.240 nan 0.000 0.523 337 G N 0.420 109.259 108.800 0.065 0.000 2.820 337 G HA2 0.713 4.673 3.960 -0.000 0.000 0.291 337 G HA3 0.713 4.673 3.960 -0.000 0.000 0.291 337 G C -1.399 173.506 174.900 0.008 0.000 1.323 337 G CA -0.482 44.641 45.100 0.038 0.000 1.055 337 G HN 0.864 nan 8.290 nan 0.000 0.520 351 D N -1.732 118.661 120.400 -0.012 0.000 1.939 351 D HA -0.085 4.555 4.640 -0.000 0.000 0.264 351 D C -2.000 174.264 176.300 -0.060 0.000 0.426 351 D CA 0.829 54.821 54.000 -0.013 0.000 0.972 351 D CB -0.933 39.880 40.800 0.021 0.000 1.485 351 D HN 0.651 nan 8.370 nan 0.000 0.780 352 P HA 0.449 nan 4.420 nan 0.000 0.274 352 P C -0.790 176.391 177.300 -0.198 0.000 1.237 352 P CA -0.179 62.745 63.100 -0.293 0.000 0.793 352 P CB 1.503 32.826 31.700 -0.629 0.000 0.977 353 V N 2.592 122.395 119.914 -0.184 0.000 2.925 353 V HA 0.383 4.502 4.120 -0.000 0.000 0.311 353 V C -2.391 173.634 176.094 -0.115 0.000 1.104 353 V CA -2.103 60.124 62.300 -0.121 0.000 0.954 353 V CB 2.385 34.168 31.823 -0.066 0.000 1.022 353 V HN 0.555 nan 8.190 nan 0.000 0.427 354 P HA 0.488 nan 4.420 nan 0.000 0.274 354 P C -1.051 176.290 177.300 0.070 0.000 1.237 354 P CA -0.055 62.931 63.100 -0.190 0.000 0.793 354 P CB 0.865 32.156 31.700 -0.680 0.000 0.977 355 I N 0.664 121.361 120.570 0.212 0.000 2.752 355 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 355 I C -1.541 174.696 176.117 0.199 0.000 1.219 355 I CA -0.990 60.430 61.300 0.200 0.000 1.030 355 I CB 1.956 39.972 38.000 0.027 0.000 1.259 355 I HN 0.046 nan 8.210 nan 0.000 0.423 356 V N 3.704 123.583 119.914 -0.059 0.000 2.789 356 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 356 V C -1.103 174.807 176.094 -0.306 0.000 1.073 356 V CA -0.721 61.527 62.300 -0.086 0.000 0.921 356 V CB 1.679 33.415 31.823 -0.145 0.000 1.009 356 V HN 0.513 nan 8.190 nan 0.000 0.426 357 F N 3.448 123.435 119.950 0.062 0.000 2.449 357 F HA 0.676 5.203 4.527 -0.000 0.000 0.342 357 F C -0.614 175.254 175.800 0.112 0.000 1.127 357 F CA -0.552 57.485 58.000 0.062 0.000 0.975 357 F CB 1.783 40.806 39.000 0.039 0.000 1.146 357 F HN 0.680 nan 8.300 nan 0.000 0.444 358 Y N 2.598 122.987 120.300 0.148 0.000 2.361 358 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 358 Y C -0.724 175.242 175.900 0.111 0.000 0.965 358 Y CA -0.577 57.592 58.100 0.115 0.000 1.091 358 Y CB 1.905 40.432 38.460 0.111 0.000 1.182 358 Y HN 0.625 nan 8.280 nan 0.000 0.450 359 T N 3.663 117.726 114.554 -0.818 0.000 2.864 359 T HA 0.151 4.501 4.350 -0.000 0.000 0.299 359 T C 0.306 174.450 174.700 -0.927 0.000 1.166 359 T CA -0.055 61.498 62.100 -0.913 0.000 1.007 359 T CB 1.450 70.121 68.868 -0.327 0.000 1.219 359 T HN 0.839 nan 8.240 nan 0.000 0.506 360 D N 1.265 121.322 120.400 -0.573 0.000 2.221 360 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 360 D C 1.743 177.974 176.300 -0.114 0.000 0.982 360 D CA 1.799 55.659 54.000 -0.233 0.000 0.857 360 D CB -0.306 40.444 40.800 -0.084 0.000 0.934 360 D HN 0.594 nan 8.370 nan 0.000 0.475 361 G N -0.232 108.491 108.800 -0.128 0.000 2.985 361 G HA2 0.116 4.076 3.960 -0.000 0.000 0.209 361 G HA3 0.116 4.076 3.960 -0.000 0.000 0.209 361 G C 0.580 175.454 174.900 -0.045 0.000 1.165 361 G CA -0.156 44.906 45.100 -0.063 0.000 0.776 361 G HN 0.240 nan 8.290 nan 0.000 0.541 365 D N 1.283 121.637 120.400 -0.077 0.000 2.368 365 D HA 0.260 4.900 4.640 -0.000 0.000 0.218 365 D C 1.217 177.457 176.300 -0.099 0.000 1.112 365 D CA 0.746 54.708 54.000 -0.063 0.000 0.834 365 D CB -0.081 40.700 40.800 -0.033 0.000 0.953 365 D HN 0.964 nan 8.370 nan 0.000 0.505 366 G N -0.119 108.572 108.800 -0.182 0.000 2.176 366 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 366 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 366 G C 0.157 174.800 174.900 -0.429 0.000 0.986 366 G CA 0.101 45.051 45.100 -0.249 0.000 0.643 366 G HN 0.868 nan 8.290 nan 0.000 0.522 367 V N -0.686 119.001 119.914 -0.379 0.000 2.567 367 V HA 0.813 4.932 4.120 -0.000 0.000 0.289 367 V C 1.034 176.830 176.094 -0.497 0.000 1.049 367 V CA -0.264 61.834 62.300 -0.338 0.000 0.969 367 V CB 1.256 33.011 31.823 -0.114 0.000 0.995 367 V HN 0.264 nan 8.190 nan 0.000 0.471 368 H N 4.950 124.003 119.070 -0.029 0.000 2.986 368 H HA 0.453 5.009 4.556 -0.000 0.000 0.267 368 H C -0.191 175.129 175.328 -0.014 0.000 1.072 368 H CA 0.155 56.173 56.048 -0.051 0.000 1.202 368 H CB 0.864 30.588 29.762 -0.062 0.000 1.535 368 H HN 0.473 nan 8.280 nan 0.000 0.522 369 L N 0.229 121.506 121.223 0.090 0.000 2.370 369 L HA 0.280 4.620 4.340 -0.000 0.000 0.266 369 L C -0.886 176.066 176.870 0.136 0.000 1.002 369 L CA -1.101 53.797 54.840 0.097 0.000 0.818 369 L CB 2.353 44.452 42.059 0.066 0.000 1.325 369 L HN -0.119 nan 8.230 nan 0.000 0.418 370 F N 3.979 123.917 119.950 -0.020 0.000 2.334 370 F HA 0.374 4.901 4.527 -0.000 0.000 0.365 370 F C -0.229 175.554 175.800 -0.028 0.000 1.124 370 F CA -0.664 57.319 58.000 -0.028 0.000 1.166 370 F CB 0.011 38.990 39.000 -0.034 0.000 1.355 370 F HN 0.527 nan 8.300 nan 0.000 0.532 371 D N 2.359 122.553 120.400 -0.344 0.000 2.622 371 D HA 0.084 4.724 4.640 -0.000 0.000 0.255 371 D C 0.154 176.260 176.300 -0.324 0.000 1.246 371 D CA -0.553 53.230 54.000 -0.361 0.000 0.795 371 D CB 1.023 41.729 40.800 -0.158 0.000 1.369 371 D HN 0.226 nan 8.370 nan 0.000 0.425 372 E N -0.243 119.796 120.200 -0.268 0.000 2.284 372 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 372 E C 1.346 177.873 176.600 -0.123 0.000 1.008 372 E CA 1.340 57.626 56.400 -0.189 0.000 0.829 372 E CB -0.016 29.601 29.700 -0.137 0.000 0.744 372 E HN 0.304 nan 8.360 nan 0.000 0.491 373 L N -1.101 120.063 121.223 -0.099 0.000 2.445 373 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 373 L C 1.998 178.838 176.870 -0.051 0.000 1.053 373 L CA 0.826 55.631 54.840 -0.059 0.000 0.841 373 L CB -0.108 41.929 42.059 -0.037 0.000 1.074 373 L HN -0.082 nan 8.230 nan 0.000 0.479 374 S N -0.730 114.936 115.700 -0.057 0.000 2.356 374 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 374 S C 1.937 176.514 174.600 -0.039 0.000 1.032 374 S CA 1.649 59.828 58.200 -0.034 0.000 1.005 374 S CB -0.273 62.915 63.200 -0.020 0.000 0.867 374 S HN 0.371 nan 8.310 nan 0.000 0.449 375 S N 1.508 117.167 115.700 -0.069 0.000 2.515 375 S HA 0.137 4.607 4.470 -0.000 0.000 0.231 375 S C 1.892 176.475 174.600 -0.029 0.000 0.987 375 S CA 0.607 58.779 58.200 -0.047 0.000 0.936 375 S CB -0.243 62.890 63.200 -0.112 0.000 0.766 375 S HN 0.573 nan 8.310 nan 0.000 0.528 376 A N 0.875 123.671 122.820 -0.039 0.000 2.168 376 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 376 A C 1.973 179.557 177.584 -0.001 0.000 1.152 376 A CA 0.750 52.776 52.037 -0.017 0.000 0.716 376 A CB -0.268 18.719 19.000 -0.022 0.000 0.794 376 A HN 0.380 nan 8.150 nan 0.000 0.465 377 S N -0.159 115.537 115.700 -0.007 0.000 2.575 377 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 377 S C 1.188 175.785 174.600 -0.004 0.000 0.966 377 S CA 0.160 58.357 58.200 -0.005 0.000 0.911 377 S CB -0.014 63.180 63.200 -0.011 0.000 0.780 377 S HN 0.710 nan 8.310 nan 0.000 0.514 378 G N 1.646 110.449 108.800 0.005 0.000 2.614 378 G HA2 0.226 4.186 3.960 -0.000 0.000 0.239 378 G HA3 0.226 4.186 3.960 -0.000 0.000 0.239 378 G C 0.887 175.803 174.900 0.028 0.000 1.240 378 G CA -0.018 45.093 45.100 0.018 0.000 0.842 378 G HN 0.374 nan 8.290 nan 0.000 0.584 379 S N 0.323 116.039 115.700 0.026 0.000 2.447 379 S HA 0.005 4.475 4.470 -0.000 0.000 0.233 379 S C 0.993 175.617 174.600 0.040 0.000 1.006 379 S CA 0.270 58.484 58.200 0.023 0.000 0.957 379 S CB -0.270 62.935 63.200 0.010 0.000 0.773 379 S HN 0.362 nan 8.310 nan 0.000 0.507 380 L N 1.925 123.189 121.223 0.069 0.000 2.290 380 L HA 0.530 4.869 4.340 -0.000 0.000 0.284 380 L C 0.195 177.128 176.870 0.105 0.000 1.078 380 L CA -0.468 54.427 54.840 0.091 0.000 0.815 380 L CB 0.641 42.790 42.059 0.150 0.000 1.162 380 L HN -0.012 nan 8.230 nan 0.000 0.435 381 R N 4.191 124.750 120.500 0.098 0.000 2.415 381 R HA 0.540 4.880 4.340 -0.000 0.000 0.292 381 R C -1.036 175.341 176.300 0.129 0.000 1.295 381 R CA -0.355 55.819 56.100 0.125 0.000 1.137 381 R CB 0.474 30.824 30.300 0.083 0.000 1.135 381 R HN 0.577 nan 8.270 nan 0.000 0.560 382 I N -2.209 118.467 120.570 0.177 0.000 3.239 382 I HA 0.759 4.929 4.170 -0.000 0.000 0.314 382 I C 0.061 176.297 176.117 0.199 0.000 1.126 382 I CA -0.881 60.516 61.300 0.161 0.000 0.973 382 I CB 2.300 40.393 38.000 0.154 0.000 1.252 382 I HN 0.294 nan 8.210 nan 0.000 0.463 383 T N -1.822 112.840 114.554 0.180 0.000 2.949 383 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 383 T C 1.001 175.819 174.700 0.197 0.000 1.034 383 T CA -0.020 62.196 62.100 0.194 0.000 1.018 383 T CB 1.317 70.292 68.868 0.178 0.000 1.135 383 T HN 0.945 nan 8.240 nan 0.000 0.532 384 S N -0.211 115.602 115.700 0.188 0.000 2.440 384 S HA -0.207 4.263 4.470 -0.000 0.000 0.238 384 S C 1.654 176.385 174.600 0.219 0.000 1.010 384 S CA 0.775 59.085 58.200 0.183 0.000 0.972 384 S CB -1.142 62.154 63.200 0.160 0.000 0.774 384 S HN 0.708 nan 8.310 nan 0.000 0.501 385 Y N 2.790 123.155 120.300 0.108 0.000 2.421 385 Y HA 0.092 4.642 4.550 -0.000 0.000 0.292 385 Y C 1.724 177.680 175.900 0.092 0.000 1.136 385 Y CA 1.019 59.178 58.100 0.099 0.000 1.255 385 Y CB -0.701 37.807 38.460 0.080 0.000 0.991 385 Y HN 0.422 nan 8.280 nan 0.000 0.552 386 N N -1.230 117.529 118.700 0.099 0.000 2.416 386 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 386 N C 0.533 176.067 175.510 0.041 0.000 1.036 386 N CA 0.089 53.163 53.050 0.041 0.000 0.901 386 N CB 0.211 38.754 38.487 0.092 0.000 0.976 386 N HN -0.054 nan 8.380 nan 0.000 0.444 390 I N 1.771 122.292 120.570 -0.082 0.000 2.493 390 I HA -0.092 4.078 4.170 -0.000 0.000 0.254 390 I C 1.266 177.297 176.117 -0.143 0.000 1.160 390 I CA 0.836 62.014 61.300 -0.203 0.000 1.445 390 I CB 0.030 37.755 38.000 -0.458 0.000 1.086 390 I HN -0.072 nan 8.210 nan 0.000 0.433 394 L N 1.950 123.139 121.223 -0.056 0.000 2.506 394 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 394 L C 1.236 178.101 176.870 -0.008 0.000 1.228 394 L CA 1.157 55.971 54.840 -0.043 0.000 0.850 394 L CB 0.247 42.276 42.059 -0.051 0.000 1.110 394 L HN 0.729 nan 8.230 nan 0.000 0.496 395 A N 0.984 123.799 122.820 -0.008 0.000 3.255 395 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 395 A C 1.002 178.594 177.584 0.014 0.000 0.729 395 A CA 0.810 52.856 52.037 0.016 0.000 1.744 395 A CB -2.262 16.767 19.000 0.049 0.000 1.006 395 A HN 2.327 nan 8.150 nan 0.000 0.662 396 G N 0.000 108.802 108.800 0.004 0.000 5.446 396 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 396 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 396 G CA 0.000 45.101 45.100 0.001 0.000 0.502 396 G HN 0.000 nan 8.290 nan 0.000 0.925