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 2id2_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQYKNYVNGE WKLSENEIKI YEPASGAELG SVPAMSTEEV DYVYASAKKA DATA SEQUENCE QPAWRALSYI ERAAYLHKVA DILMRDKEKI GAILSKEVAK GYKSAVSEVV DATA SEQUENCE RTAEIINYAA EEGLRMEGEV LEGGSFEAAS KKKIAVVRRE PVGLVLAISP DATA SEQUENCE FNYPVNLAGS KIAPALIAGN VIAFKPPTQG SISGLLLAEA FAEAGLPAGV DATA SEQUENCE FNTITGRGSE IGDYIVEHQA VNFINFSGST GIGERIGKMA GMRPIMLELG DATA SEQUENCE GKDSAIVLED ADLELTAKNI IAGAFGYSGQ RCTAVKRVLV MESVADELVE DATA SEQUENCE KIREKVLALT IGNPEDDADI TPLIDTKSAD YVEGLINDAN DKGATALTEI DATA SEQUENCE KREGNLICPI LFDKVTTDMR LAWEEPFGPV LPIIRVTSVE EAIEISNKSE DATA SEQUENCE YGLQASIFTN DFPRAFGIAE QLEVGTVHIN NKTQRGTDNF PFLGAKKSGA DATA SEQUENCE GIQGVKYSIE AMTTVKSVVF DIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.477 176.600 -0.205 0.000 0.988 3 K CA 0.000 56.182 56.287 -0.174 0.000 0.838 3 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 4 Q N 3.160 122.813 119.800 -0.244 0.000 2.307 4 Q HA 0.325 4.664 4.340 -0.002 0.000 0.262 4 Q C -1.124 174.709 176.000 -0.278 0.000 0.961 4 Q CA -0.787 54.918 55.803 -0.165 0.000 0.882 4 Q CB 1.462 30.152 28.738 -0.081 0.000 1.264 4 Q HN 0.363 nan 8.270 nan 0.000 0.446 5 Y N 1.166 121.453 120.300 -0.022 0.000 2.320 5 Y HA 0.337 4.886 4.550 -0.002 0.000 0.324 5 Y C 0.175 176.100 175.900 0.041 0.000 1.190 5 Y CA -0.300 57.793 58.100 -0.012 0.000 1.215 5 Y CB 1.173 39.635 38.460 0.003 0.000 1.221 5 Y HN 0.317 nan 8.280 nan 0.000 0.486 6 K N 1.745 122.287 120.400 0.237 0.000 2.267 6 K HA 0.367 4.686 4.320 -0.002 0.000 0.246 6 K C -0.906 175.978 176.600 0.474 0.000 0.954 6 K CA -1.194 55.273 56.287 0.300 0.000 0.824 6 K CB 1.329 34.014 32.500 0.308 0.000 1.167 6 K HN 0.543 nan 8.250 nan 0.000 0.431 7 N N 0.973 119.874 118.700 0.334 0.000 2.483 7 N HA 0.069 4.808 4.740 -0.002 0.000 0.269 7 N C -1.155 174.522 175.510 0.278 0.000 1.209 7 N CA -0.043 53.165 53.050 0.264 0.000 0.969 7 N CB 0.495 39.033 38.487 0.086 0.000 1.173 7 N HN 0.438 nan 8.380 nan 0.000 0.475 8 Y N 1.391 121.635 120.300 -0.095 0.000 2.385 8 Y HA 0.361 4.910 4.550 -0.002 0.000 0.341 8 Y C -0.887 174.834 175.900 -0.298 0.000 0.965 8 Y CA -0.593 57.234 58.100 -0.455 0.000 1.180 8 Y CB 0.429 38.500 38.460 -0.649 0.000 1.139 8 Y HN 0.084 nan 8.280 nan 0.000 0.502 9 V N 5.893 125.495 119.914 -0.520 0.000 2.525 9 V HA 0.218 4.337 4.120 -0.002 0.000 0.299 9 V C -0.173 175.677 176.094 -0.408 0.000 1.034 9 V CA -1.387 60.685 62.300 -0.380 0.000 0.863 9 V CB 1.427 33.194 31.823 -0.093 0.000 0.999 9 V HN 0.817 nan 8.190 nan 0.000 0.423 10 N N 3.798 122.228 118.700 -0.451 0.000 2.705 10 N HA -0.201 4.538 4.740 -0.002 0.000 0.255 10 N C 1.168 176.454 175.510 -0.373 0.000 1.008 10 N CA 1.852 54.688 53.050 -0.356 0.000 0.742 10 N CB -0.925 37.411 38.487 -0.251 0.000 0.906 10 N HN 1.668 nan 8.380 nan 0.000 0.541 11 G N -1.487 106.918 108.800 -0.657 0.000 2.220 11 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.269 11 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.269 11 G C -0.272 174.360 174.900 -0.446 0.000 0.977 11 G CA 0.849 45.641 45.100 -0.513 0.000 0.634 11 G HN 0.565 nan 8.290 nan 0.000 0.539 12 E N -0.803 119.113 120.200 -0.473 0.000 2.207 12 E HA 0.504 4.853 4.350 -0.002 0.000 0.270 12 E C -0.720 175.754 176.600 -0.210 0.000 0.927 12 E CA -1.032 55.245 56.400 -0.205 0.000 0.799 12 E CB 0.842 30.508 29.700 -0.056 0.000 1.172 12 E HN 0.328 nan 8.360 nan 0.000 0.404 13 W N 2.278 123.653 121.300 0.125 0.000 2.358 13 W HA 0.252 4.911 4.660 -0.002 0.000 0.307 13 W C 0.556 177.119 176.519 0.073 0.000 1.203 13 W CA -0.348 57.094 57.345 0.161 0.000 1.279 13 W CB 0.735 30.299 29.460 0.173 0.000 1.264 13 W HN 0.010 nan 8.180 nan 0.000 0.474 14 K N 4.052 124.609 120.400 0.262 0.000 2.259 14 K HA 0.613 4.932 4.320 -0.002 0.000 0.252 14 K C -0.594 176.083 176.600 0.129 0.000 0.936 14 K CA -0.939 55.432 56.287 0.140 0.000 0.810 14 K CB 2.171 34.699 32.500 0.046 0.000 1.143 14 K HN 0.309 nan 8.250 nan 0.000 0.427 15 L N 0.702 121.974 121.223 0.082 0.000 2.365 15 L HA 0.478 4.817 4.340 -0.002 0.000 0.267 15 L C -0.050 176.836 176.870 0.027 0.000 1.033 15 L CA -0.624 54.251 54.840 0.059 0.000 0.802 15 L CB 1.998 44.082 42.059 0.041 0.000 1.267 15 L HN 0.611 nan 8.230 nan 0.000 0.457 16 S N -1.394 114.318 115.700 0.020 0.000 2.638 16 S HA 0.209 4.678 4.470 -0.002 0.000 0.302 16 S C 0.507 175.108 174.600 0.001 0.000 1.096 16 S CA -0.758 57.444 58.200 0.003 0.000 0.953 16 S CB 1.895 65.096 63.200 0.002 0.000 1.107 16 S HN 0.710 nan 8.310 nan 0.000 0.503 17 E N 1.441 121.637 120.200 -0.007 0.000 2.028 17 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 17 E C -0.214 176.385 176.600 -0.001 0.000 0.988 17 E CA 0.757 57.154 56.400 -0.006 0.000 0.799 17 E CB -0.308 29.385 29.700 -0.011 0.000 0.755 17 E HN 0.383 nan 8.360 nan 0.000 0.447 18 N N 2.350 121.049 118.700 -0.001 0.000 2.514 18 N HA 0.077 4.816 4.740 -0.002 0.000 0.277 18 N C -0.228 175.289 175.510 0.011 0.000 1.126 18 N CA 0.159 53.211 53.050 0.004 0.000 0.978 18 N CB 1.267 39.754 38.487 0.000 0.000 1.106 18 N HN 0.406 nan 8.380 nan 0.000 0.461 19 E N 0.929 121.139 120.200 0.016 0.000 2.404 19 E HA 0.694 5.043 4.350 -0.002 0.000 0.264 19 E C -0.916 175.701 176.600 0.029 0.000 0.946 19 E CA -0.843 55.571 56.400 0.023 0.000 0.806 19 E CB 1.606 31.320 29.700 0.023 0.000 1.334 19 E HN 0.336 nan 8.360 nan 0.000 0.429 20 I N 0.914 121.503 120.570 0.033 0.000 2.500 20 I HA 0.272 4.441 4.170 -0.002 0.000 0.286 20 I C -0.745 175.387 176.117 0.026 0.000 1.063 20 I CA -0.900 60.424 61.300 0.040 0.000 1.062 20 I CB 1.946 39.970 38.000 0.040 0.000 1.223 20 I HN 0.366 nan 8.210 nan 0.000 0.435 21 K N 5.934 126.347 120.400 0.022 0.000 2.270 21 K HA 0.510 4.829 4.320 -0.002 0.000 0.276 21 K C -0.686 175.822 176.600 -0.152 0.000 1.023 21 K CA -0.504 55.721 56.287 -0.105 0.000 0.955 21 K CB 1.328 33.732 32.500 -0.160 0.000 0.975 21 K HN 0.328 nan 8.250 nan 0.000 0.471 22 I N 3.341 123.748 120.570 -0.271 0.000 2.441 22 I HA 0.282 4.451 4.170 -0.002 0.000 0.295 22 I C -0.492 175.415 176.117 -0.351 0.000 0.994 22 I CA -0.841 60.364 61.300 -0.158 0.000 1.144 22 I CB 0.697 38.659 38.000 -0.063 0.000 1.314 22 I HN 0.477 nan 8.210 nan 0.000 0.445 23 Y N 2.552 122.868 120.300 0.026 0.000 2.468 23 Y HA 0.365 4.914 4.550 -0.002 0.000 0.342 23 Y C 0.547 176.463 175.900 0.027 0.000 1.021 23 Y CA -1.007 57.109 58.100 0.026 0.000 1.079 23 Y CB 1.135 39.606 38.460 0.020 0.000 1.226 23 Y HN 0.455 nan 8.280 nan 0.000 0.460 24 E N 4.133 124.436 120.200 0.171 0.000 2.351 24 E HA 0.041 4.390 4.350 -0.002 0.000 0.266 24 E C -1.834 174.836 176.600 0.116 0.000 1.031 24 E CA -1.338 55.133 56.400 0.117 0.000 0.911 24 E CB 0.616 30.371 29.700 0.091 0.000 0.986 24 E HN 0.438 nan 8.360 nan 0.000 0.446 25 P HA -0.166 nan 4.420 nan 0.000 0.222 25 P C 0.693 178.033 177.300 0.067 0.000 1.147 25 P CA 0.961 64.106 63.100 0.075 0.000 0.790 25 P CB 0.344 32.087 31.700 0.071 0.000 0.780 26 A N -0.654 122.210 122.820 0.073 0.000 1.984 26 A HA -0.013 4.306 4.320 -0.002 0.000 0.214 26 A C 2.159 179.775 177.584 0.054 0.000 1.173 26 A CA 1.686 53.761 52.037 0.063 0.000 0.673 26 A CB -0.792 18.249 19.000 0.068 0.000 0.830 26 A HN 0.304 nan 8.150 nan 0.000 0.453 27 S N -3.477 112.259 115.700 0.060 0.000 2.564 27 S HA 0.433 4.902 4.470 -0.002 0.000 0.231 27 S C 1.477 176.114 174.600 0.062 0.000 1.067 27 S CA 1.208 59.441 58.200 0.054 0.000 0.908 27 S CB 0.283 63.514 63.200 0.053 0.000 0.809 27 S HN 1.823 nan 8.310 nan 0.000 0.491 28 G N 1.424 110.277 108.800 0.089 0.000 2.176 28 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.232 28 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.232 28 G C 0.297 175.314 174.900 0.195 0.000 0.986 28 G CA -0.063 45.103 45.100 0.111 0.000 0.643 28 G HN 1.343 nan 8.290 nan 0.000 0.522 29 A N 0.465 123.374 122.820 0.148 0.000 2.477 29 A HA 0.542 4.861 4.320 -0.002 0.000 0.246 29 A C 0.610 178.279 177.584 0.140 0.000 1.078 29 A CA 0.780 52.899 52.037 0.137 0.000 0.770 29 A CB 0.263 19.309 19.000 0.077 0.000 1.011 29 A HN 0.783 nan 8.150 nan 0.000 0.494 30 E N 2.070 122.328 120.200 0.097 0.000 2.415 30 E HA 0.110 4.459 4.350 -0.002 0.000 0.263 30 E C 0.200 176.742 176.600 -0.096 0.000 0.995 30 E CA -0.153 56.158 56.400 -0.148 0.000 0.915 30 E CB 0.359 29.962 29.700 -0.160 0.000 0.951 30 E HN 0.729 nan 8.360 nan 0.000 0.449 31 L N 3.437 124.578 121.223 -0.137 0.000 2.286 31 L HA 0.319 4.658 4.340 -0.002 0.000 0.203 31 L C 1.009 177.891 176.870 0.020 0.000 1.068 31 L CA 1.002 55.823 54.840 -0.032 0.000 0.811 31 L CB 0.219 42.265 42.059 -0.022 0.000 0.989 31 L HN 0.812 nan 8.230 nan 0.000 0.467 32 G N -1.188 107.598 108.800 -0.023 0.000 2.360 32 G HA2 0.243 4.202 3.960 -0.002 0.000 0.276 32 G HA3 0.243 4.202 3.960 -0.002 0.000 0.276 32 G C -1.595 173.322 174.900 0.029 0.000 1.256 32 G CA 0.178 45.324 45.100 0.077 0.000 0.890 32 G HN 0.131 nan 8.290 nan 0.000 0.486 33 S N -1.455 114.322 115.700 0.128 0.000 2.549 33 S HA 0.844 5.313 4.470 -0.002 0.000 0.280 33 S C -0.519 174.178 174.600 0.160 0.000 1.109 33 S CA -0.005 58.242 58.200 0.078 0.000 0.905 33 S CB 1.525 64.741 63.200 0.027 0.000 1.081 33 S HN 2.212 nan 8.310 nan 0.000 0.477 34 V N -1.593 118.378 119.914 0.097 0.000 2.864 34 V HA 0.817 4.936 4.120 -0.002 0.000 0.314 34 V C -3.199 172.936 176.094 0.068 0.000 1.073 34 V CA -2.920 59.442 62.300 0.103 0.000 0.956 34 V CB 1.055 32.907 31.823 0.049 0.000 1.023 34 V HN 0.714 nan 8.190 nan 0.000 0.435 35 P HA 0.371 nan 4.420 nan 0.000 0.270 35 P C -0.648 176.667 177.300 0.024 0.000 1.223 35 P CA 0.175 63.302 63.100 0.044 0.000 0.785 35 P CB 0.666 32.397 31.700 0.052 0.000 0.923 36 A N 3.254 126.083 122.820 0.015 0.000 2.802 36 A HA 0.396 4.715 4.320 -0.002 0.000 0.344 36 A C 0.143 177.725 177.584 -0.004 0.000 1.215 36 A CA -0.549 51.492 52.037 0.007 0.000 0.821 36 A CB -0.564 18.441 19.000 0.009 0.000 1.099 36 A HN 0.436 nan 8.150 nan 0.000 0.479 37 M N 1.780 121.374 119.600 -0.009 0.000 2.252 37 M HA 0.104 4.583 4.480 -0.002 0.000 0.329 37 M C 1.059 177.342 176.300 -0.029 0.000 1.101 37 M CA 0.459 55.747 55.300 -0.020 0.000 1.117 37 M CB 0.610 33.193 32.600 -0.029 0.000 1.563 37 M HN 0.788 nan 8.290 nan 0.000 0.445 38 S N 0.068 115.743 115.700 -0.040 0.000 2.722 38 S HA 0.350 4.819 4.470 -0.002 0.000 0.292 38 S C 1.126 175.674 174.600 -0.086 0.000 1.135 38 S CA -0.267 57.893 58.200 -0.066 0.000 1.003 38 S CB 1.274 64.437 63.200 -0.062 0.000 1.067 38 S HN 0.811 nan 8.310 nan 0.000 0.546 39 T N -0.812 113.632 114.554 -0.184 0.000 2.720 39 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 39 T C 1.268 175.938 174.700 -0.050 0.000 1.037 39 T CA 1.649 63.563 62.100 -0.310 0.000 1.144 39 T CB -0.844 67.573 68.868 -0.751 0.000 0.864 39 T HN 0.657 nan 8.240 nan 0.000 0.444 40 E N 1.456 121.630 120.200 -0.043 0.000 2.077 40 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 40 E C 2.363 178.993 176.600 0.050 0.000 0.989 40 E CA 1.363 57.780 56.400 0.028 0.000 0.800 40 E CB -0.294 29.404 29.700 -0.003 0.000 0.746 40 E HN 0.693 nan 8.360 nan 0.000 0.452 41 E N -0.059 120.146 120.200 0.007 0.000 2.077 41 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 41 E C 2.051 178.655 176.600 0.007 0.000 0.989 41 E CA 1.148 57.552 56.400 0.006 0.000 0.800 41 E CB 0.006 29.691 29.700 -0.025 0.000 0.746 41 E HN 0.071 nan 8.360 nan 0.000 0.452 42 V N 1.933 121.838 119.914 -0.015 0.000 2.407 42 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 42 V C 1.689 177.669 176.094 -0.189 0.000 1.055 42 V CA 1.814 64.031 62.300 -0.138 0.000 1.049 42 V CB -0.400 31.446 31.823 0.038 0.000 0.662 42 V HN 0.242 nan 8.190 nan 0.000 0.455 43 D N -1.041 119.418 120.400 0.098 0.000 2.144 43 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 43 D C 1.918 178.276 176.300 0.098 0.000 0.984 43 D CA 1.615 55.729 54.000 0.190 0.000 0.834 43 D CB -0.175 40.803 40.800 0.296 0.000 0.955 43 D HN 0.623 nan 8.370 nan 0.000 0.465 44 Y N 1.435 121.709 120.300 -0.043 0.000 2.242 44 Y HA -0.184 4.365 4.550 -0.002 0.000 0.291 44 Y C 2.250 178.084 175.900 -0.111 0.000 1.137 44 Y CA 0.906 58.971 58.100 -0.059 0.000 1.181 44 Y CB -0.081 38.341 38.460 -0.064 0.000 0.989 44 Y HN -0.248 nan 8.280 nan 0.000 0.527 45 V N -0.269 119.543 119.914 -0.170 0.000 2.287 45 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 45 V C 2.002 177.941 176.094 -0.258 0.000 1.053 45 V CA 2.138 64.258 62.300 -0.300 0.000 1.027 45 V CB -0.925 30.679 31.823 -0.365 0.000 0.646 45 V HN 0.428 nan 8.190 nan 0.000 0.447 46 Y N 0.534 120.692 120.300 -0.237 0.000 2.200 46 Y HA -0.088 4.461 4.550 -0.002 0.000 0.290 46 Y C 2.531 178.291 175.900 -0.234 0.000 1.137 46 Y CA 0.739 58.675 58.100 -0.273 0.000 1.163 46 Y CB -1.382 36.815 38.460 -0.439 0.000 0.988 46 Y HN 0.210 nan 8.280 nan 0.000 0.518 47 A N -0.828 121.956 122.820 -0.059 0.000 1.972 47 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 47 A C 2.480 179.946 177.584 -0.195 0.000 1.169 47 A CA 1.862 53.841 52.037 -0.097 0.000 0.635 47 A CB -0.866 18.093 19.000 -0.068 0.000 0.810 47 A HN 0.385 nan 8.150 nan 0.000 0.446 48 S N -0.118 115.369 115.700 -0.355 0.000 2.368 48 S HA 0.003 4.472 4.470 -0.002 0.000 0.224 48 S C 2.333 176.795 174.600 -0.229 0.000 1.029 48 S CA 1.099 59.070 58.200 -0.382 0.000 0.988 48 S CB -0.446 62.416 63.200 -0.563 0.000 0.838 48 S HN 0.787 nan 8.310 nan 0.000 0.462 49 A N 2.467 125.175 122.820 -0.187 0.000 1.858 49 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 49 A C 2.056 179.585 177.584 -0.091 0.000 1.190 49 A CA 1.303 53.259 52.037 -0.135 0.000 0.617 49 A CB -0.446 18.500 19.000 -0.090 0.000 0.827 49 A HN 0.265 nan 8.150 nan 0.000 0.443 50 K N 0.125 120.482 120.400 -0.072 0.000 2.103 50 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 50 K C 1.968 178.547 176.600 -0.036 0.000 1.048 50 K CA 1.731 57.990 56.287 -0.046 0.000 0.930 50 K CB -0.408 32.067 32.500 -0.041 0.000 0.716 50 K HN 0.669 nan 8.250 nan 0.000 0.444 51 K N 0.773 121.140 120.400 -0.055 0.000 2.097 51 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 51 K C 1.916 178.501 176.600 -0.026 0.000 1.050 51 K CA 1.202 57.464 56.287 -0.042 0.000 0.938 51 K CB -0.005 32.456 32.500 -0.065 0.000 0.718 51 K HN 0.077 nan 8.250 nan 0.000 0.442 52 A N 0.869 123.663 122.820 -0.043 0.000 2.123 52 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 52 A C 1.988 179.604 177.584 0.054 0.000 1.152 52 A CA 0.435 52.463 52.037 -0.015 0.000 0.728 52 A CB -0.261 18.693 19.000 -0.076 0.000 0.814 52 A HN 0.368 nan 8.150 nan 0.000 0.464 53 Q N 0.445 120.271 119.800 0.042 0.000 2.096 53 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 53 Q C -0.753 175.331 176.000 0.140 0.000 0.982 53 Q CA 2.229 58.099 55.803 0.112 0.000 0.850 53 Q CB -1.159 27.615 28.738 0.060 0.000 0.901 53 Q HN 0.432 nan 8.270 nan 0.000 0.422 54 P HA -0.093 nan 4.420 nan 0.000 0.214 54 P C 0.905 178.243 177.300 0.064 0.000 1.162 54 P CA 2.241 65.374 63.100 0.056 0.000 0.879 54 P CB -0.383 31.337 31.700 0.032 0.000 0.786 55 A N -1.197 121.674 122.820 0.085 0.000 2.015 55 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 55 A C 2.193 179.860 177.584 0.138 0.000 1.163 55 A CA 1.021 53.112 52.037 0.089 0.000 0.646 55 A CB -1.839 17.216 19.000 0.092 0.000 0.806 55 A HN 0.333 nan 8.150 nan 0.000 0.448 56 W N 0.732 122.019 121.300 -0.022 0.000 2.379 56 W HA -0.145 4.514 4.660 -0.002 0.000 0.307 56 W C 2.310 178.805 176.519 -0.040 0.000 1.200 56 W CA 1.500 58.831 57.345 -0.023 0.000 1.297 56 W CB -0.205 29.238 29.460 -0.028 0.000 1.140 56 W HN 0.388 nan 8.180 nan 0.000 0.507 57 R N 0.987 121.451 120.500 -0.060 0.000 2.115 57 R HA -0.122 4.217 4.340 -0.002 0.000 0.230 57 R C 2.180 178.341 176.300 -0.232 0.000 1.111 57 R CA 1.578 57.557 56.100 -0.201 0.000 0.976 57 R CB -0.677 29.586 30.300 -0.061 0.000 0.870 57 R HN 0.089 nan 8.270 nan 0.000 0.445 58 A N 1.283 124.023 122.820 -0.134 0.000 2.178 58 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 58 A C 1.064 178.555 177.584 -0.154 0.000 1.157 58 A CA 0.480 52.449 52.037 -0.114 0.000 0.689 58 A CB -0.289 18.682 19.000 -0.048 0.000 0.787 58 A HN 0.242 nan 8.150 nan 0.000 0.465 59 L N 0.493 121.576 121.223 -0.235 0.000 2.466 59 L HA 0.209 4.548 4.340 -0.002 0.000 0.257 59 L C 1.184 177.886 176.870 -0.281 0.000 1.189 59 L CA -0.308 54.389 54.840 -0.238 0.000 0.813 59 L CB 0.686 42.560 42.059 -0.308 0.000 1.118 59 L HN 0.384 nan 8.230 nan 0.000 0.471 60 S N -0.577 115.008 115.700 -0.192 0.000 2.593 60 S HA 0.096 4.565 4.470 -0.002 0.000 0.269 60 S C 0.829 175.319 174.600 -0.183 0.000 1.334 60 S CA -0.367 57.745 58.200 -0.147 0.000 1.015 60 S CB 0.467 63.633 63.200 -0.057 0.000 0.912 60 S HN 0.434 nan 8.310 nan 0.000 0.541 61 Y N 0.969 121.202 120.300 -0.112 0.000 2.181 61 Y HA -0.078 4.471 4.550 -0.002 0.000 0.288 61 Y C 2.225 178.071 175.900 -0.090 0.000 1.146 61 Y CA 1.582 59.616 58.100 -0.110 0.000 1.164 61 Y CB -0.402 38.011 38.460 -0.078 0.000 0.982 61 Y HN 0.752 nan 8.280 nan 0.000 0.515 62 I N -0.018 120.610 120.570 0.096 0.000 2.335 62 I HA -0.324 3.845 4.170 -0.002 0.000 0.251 62 I C 1.957 178.073 176.117 -0.001 0.000 1.129 62 I CA 1.603 62.929 61.300 0.043 0.000 1.402 62 I CB -0.129 37.885 38.000 0.024 0.000 1.069 62 I HN 0.320 nan 8.210 nan 0.000 0.424 63 E N 0.399 120.572 120.200 -0.046 0.000 2.051 63 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 63 E C 2.313 178.885 176.600 -0.046 0.000 0.991 63 E CA 1.123 57.469 56.400 -0.089 0.000 0.799 63 E CB -0.103 29.539 29.700 -0.096 0.000 0.748 63 E HN 0.481 nan 8.360 nan 0.000 0.449 64 R N 0.360 120.821 120.500 -0.064 0.000 2.096 64 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 64 R C 2.355 178.738 176.300 0.139 0.000 1.127 64 R CA 1.068 57.177 56.100 0.016 0.000 0.968 64 R CB -0.313 29.820 30.300 -0.278 0.000 0.861 64 R HN 0.115 nan 8.270 nan 0.000 0.440 65 A N 1.342 124.195 122.820 0.056 0.000 1.933 65 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 65 A C 2.389 179.996 177.584 0.039 0.000 1.175 65 A CA 1.597 53.636 52.037 0.004 0.000 0.628 65 A CB -0.543 18.472 19.000 0.025 0.000 0.814 65 A HN 0.387 nan 8.150 nan 0.000 0.444 66 A N -1.507 121.361 122.820 0.080 0.000 1.933 66 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 66 A C 2.081 179.694 177.584 0.048 0.000 1.175 66 A CA 1.488 53.564 52.037 0.066 0.000 0.628 66 A CB -0.795 18.157 19.000 -0.081 0.000 0.814 66 A HN 0.649 nan 8.150 nan 0.000 0.444 67 Y N -0.205 120.146 120.300 0.085 0.000 2.200 67 Y HA -0.145 4.404 4.550 -0.002 0.000 0.290 67 Y C 2.279 178.180 175.900 0.002 0.000 1.137 67 Y CA 1.276 59.428 58.100 0.087 0.000 1.163 67 Y CB -0.169 38.422 38.460 0.218 0.000 0.988 67 Y HN 0.187 nan 8.280 nan 0.000 0.518 68 L N -1.129 120.184 121.223 0.151 0.000 2.056 68 L HA -0.256 4.083 4.340 -0.002 0.000 0.207 68 L C 2.297 179.116 176.870 -0.084 0.000 1.078 68 L CA 1.017 55.837 54.840 -0.033 0.000 0.749 68 L CB -0.645 41.375 42.059 -0.064 0.000 0.901 68 L HN 0.381 nan 8.230 nan 0.000 0.433 69 H N -0.061 119.011 119.070 0.003 0.000 2.421 69 H HA -0.172 4.383 4.556 -0.002 0.000 0.298 69 H C 2.183 177.484 175.328 -0.045 0.000 1.087 69 H CA 1.343 57.376 56.048 -0.024 0.000 1.330 69 H CB 0.103 29.853 29.762 -0.021 0.000 1.388 69 H HN 0.189 nan 8.280 nan 0.000 0.526 70 K N 0.533 120.981 120.400 0.080 0.000 1.984 70 K HA -0.087 4.232 4.320 -0.002 0.000 0.209 70 K C 2.253 178.816 176.600 -0.062 0.000 1.046 70 K CA 1.177 57.475 56.287 0.019 0.000 0.934 70 K CB -0.412 32.118 32.500 0.050 0.000 0.717 70 K HN -0.050 nan 8.250 nan 0.000 0.438 71 V N 1.297 121.112 119.914 -0.165 0.000 2.250 71 V HA -0.350 3.769 4.120 -0.002 0.000 0.250 71 V C 2.361 178.310 176.094 -0.241 0.000 1.060 71 V CA 2.235 64.321 62.300 -0.357 0.000 1.030 71 V CB -1.115 30.227 31.823 -0.802 0.000 0.643 71 V HN 0.536 nan 8.190 nan 0.000 0.445 72 A N -0.123 122.600 122.820 -0.161 0.000 1.883 72 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 72 A C 2.024 179.581 177.584 -0.046 0.000 1.186 72 A CA 2.173 54.162 52.037 -0.080 0.000 0.624 72 A CB -0.755 18.238 19.000 -0.012 0.000 0.822 72 A HN 0.578 nan 8.150 nan 0.000 0.444 73 D N -0.083 120.302 120.400 -0.026 0.000 2.149 73 D HA -0.132 4.507 4.640 -0.002 0.000 0.198 73 D C 1.850 178.134 176.300 -0.027 0.000 0.990 73 D CA 1.223 55.213 54.000 -0.018 0.000 0.839 73 D CB -0.321 40.473 40.800 -0.010 0.000 0.948 73 D HN 0.560 nan 8.370 nan 0.000 0.460 74 I N 0.500 121.043 120.570 -0.045 0.000 2.315 74 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 74 I C 2.395 178.491 176.117 -0.034 0.000 1.117 74 I CA 0.526 61.802 61.300 -0.040 0.000 1.404 74 I CB -0.072 37.892 38.000 -0.058 0.000 1.071 74 I HN -0.030 nan 8.210 nan 0.000 0.419 75 L N -0.400 120.793 121.223 -0.050 0.000 2.056 75 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 75 L C 2.649 179.507 176.870 -0.020 0.000 1.078 75 L CA 0.947 55.767 54.840 -0.032 0.000 0.749 75 L CB -0.434 41.599 42.059 -0.042 0.000 0.901 75 L HN 0.266 nan 8.230 nan 0.000 0.433 76 M N -0.619 118.969 119.600 -0.021 0.000 2.159 76 M HA -0.194 4.285 4.480 -0.002 0.000 0.263 76 M C 2.323 178.618 176.300 -0.009 0.000 1.063 76 M CA 1.517 56.808 55.300 -0.015 0.000 1.110 76 M CB -1.176 31.416 32.600 -0.012 0.000 1.374 76 M HN 0.234 nan 8.290 nan 0.000 0.411 77 R N 0.379 120.875 120.500 -0.008 0.000 2.075 77 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 77 R C 0.177 176.480 176.300 0.005 0.000 1.126 77 R CA 1.366 57.465 56.100 -0.001 0.000 0.963 77 R CB 0.094 30.393 30.300 -0.002 0.000 0.858 77 R HN 0.251 nan 8.270 nan 0.000 0.435 78 D N 0.671 121.074 120.400 0.005 0.000 2.491 78 D HA -0.013 4.626 4.640 -0.002 0.000 0.228 78 D C 0.979 177.286 176.300 0.012 0.000 1.183 78 D CA 0.108 54.117 54.000 0.014 0.000 0.827 78 D CB 0.559 41.370 40.800 0.018 0.000 0.989 78 D HN 0.433 nan 8.370 nan 0.000 0.494 79 K N 0.639 121.039 120.400 0.001 0.000 2.097 79 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 79 K C 1.060 177.650 176.600 -0.017 0.000 1.049 79 K CA 1.068 57.345 56.287 -0.017 0.000 0.933 79 K CB 0.033 32.514 32.500 -0.031 0.000 0.717 79 K HN -0.102 nan 8.250 nan 0.000 0.442 80 E N 1.772 121.987 120.200 0.024 0.000 2.047 80 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 80 E C 2.001 178.675 176.600 0.122 0.000 0.987 80 E CA 1.335 57.792 56.400 0.095 0.000 0.799 80 E CB -0.162 29.624 29.700 0.142 0.000 0.752 80 E HN 0.405 nan 8.360 nan 0.000 0.449 81 K N 0.695 121.144 120.400 0.082 0.000 2.044 81 K HA -0.165 4.154 4.320 -0.002 0.000 0.210 81 K C 2.009 178.651 176.600 0.070 0.000 1.049 81 K CA 1.577 57.909 56.287 0.075 0.000 0.927 81 K CB -0.217 32.314 32.500 0.052 0.000 0.713 81 K HN 0.096 nan 8.250 nan 0.000 0.443 82 I N 0.267 120.864 120.570 0.046 0.000 2.233 82 I HA -0.130 4.039 4.170 -0.002 0.000 0.243 82 I C 2.533 178.662 176.117 0.020 0.000 1.093 82 I CA 1.178 62.498 61.300 0.034 0.000 1.380 82 I CB -0.685 37.330 38.000 0.025 0.000 1.067 82 I HN 0.391 nan 8.210 nan 0.000 0.413 83 G N 0.870 109.661 108.800 -0.015 0.000 2.440 83 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 83 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 83 G C 1.879 176.790 174.900 0.018 0.000 1.154 83 G CA 0.944 45.988 45.100 -0.093 0.000 0.767 83 G HN 0.489 nan 8.290 nan 0.000 0.552 84 A N 0.538 123.484 122.820 0.210 0.000 1.940 84 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 84 A C 2.396 180.077 177.584 0.162 0.000 1.176 84 A CA 1.446 53.686 52.037 0.337 0.000 0.631 84 A CB -0.301 18.859 19.000 0.266 0.000 0.814 84 A HN 0.422 nan 8.150 nan 0.000 0.446 85 I N -1.249 119.379 120.570 0.096 0.000 2.584 85 I HA -0.108 4.061 4.170 -0.002 0.000 0.255 85 I C 2.322 178.460 176.117 0.036 0.000 1.145 85 I CA 0.621 61.955 61.300 0.058 0.000 1.462 85 I CB -0.154 37.868 38.000 0.038 0.000 1.102 85 I HN 0.375 nan 8.210 nan 0.000 0.433 86 L N 0.350 121.587 121.223 0.023 0.000 2.056 86 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 86 L C 2.600 179.474 176.870 0.007 0.000 1.078 86 L CA 1.853 56.695 54.840 0.003 0.000 0.749 86 L CB -0.746 41.298 42.059 -0.025 0.000 0.901 86 L HN 0.110 nan 8.230 nan 0.000 0.433 87 S N -0.536 115.175 115.700 0.018 0.000 2.365 87 S HA -0.275 4.194 4.470 -0.002 0.000 0.225 87 S C 2.038 176.675 174.600 0.062 0.000 1.039 87 S CA 1.981 60.203 58.200 0.037 0.000 1.033 87 S CB -0.228 63.056 63.200 0.139 0.000 0.887 87 S HN 0.608 nan 8.310 nan 0.000 0.447 88 K N 0.365 120.808 120.400 0.072 0.000 2.155 88 K HA 0.002 4.321 4.320 -0.002 0.000 0.203 88 K C 2.273 178.913 176.600 0.068 0.000 1.052 88 K CA 1.167 57.495 56.287 0.069 0.000 0.948 88 K CB -0.149 32.388 32.500 0.062 0.000 0.728 88 K HN 0.516 nan 8.250 nan 0.000 0.448 89 E N 0.993 121.228 120.200 0.058 0.000 2.208 89 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 89 E C 1.093 177.754 176.600 0.102 0.000 0.988 89 E CA 1.131 57.568 56.400 0.061 0.000 0.828 89 E CB 0.457 30.177 29.700 0.033 0.000 0.763 89 E HN 0.197 nan 8.360 nan 0.000 0.478 90 V N -3.584 116.407 119.914 0.128 0.000 3.166 90 V HA 0.579 4.698 4.120 -0.002 0.000 0.332 90 V C 0.290 176.534 176.094 0.250 0.000 1.434 90 V CA -0.008 62.426 62.300 0.223 0.000 1.121 90 V CB 0.039 32.050 31.823 0.314 0.000 1.062 90 V HN 0.140 nan 8.190 nan 0.000 0.489 91 A N 0.497 123.413 122.820 0.161 0.000 2.466 91 A HA -0.247 4.072 4.320 -0.002 0.000 0.295 91 A C 0.326 178.020 177.584 0.184 0.000 1.465 91 A CA 1.736 53.867 52.037 0.157 0.000 0.744 91 A CB -1.764 17.333 19.000 0.162 0.000 1.098 91 A HN 1.001 nan 8.150 nan 0.000 0.402 92 K N 0.430 120.851 120.400 0.035 0.000 2.207 92 K HA 0.559 4.878 4.320 -0.002 0.000 0.255 92 K C 0.751 177.286 176.600 -0.107 0.000 0.941 92 K CA -0.057 56.114 56.287 -0.194 0.000 0.825 92 K CB 1.335 33.530 32.500 -0.509 0.000 1.119 92 K HN 0.994 nan 8.250 nan 0.000 0.430 93 G N 2.769 111.503 108.800 -0.110 0.000 2.287 93 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.235 93 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.235 93 G C 0.378 175.264 174.900 -0.024 0.000 1.258 93 G CA 0.114 45.198 45.100 -0.027 0.000 0.884 93 G HN 0.864 nan 8.290 nan 0.000 0.518 94 Y N 2.176 122.448 120.300 -0.047 0.000 2.053 94 Y HA -0.270 4.279 4.550 -0.002 0.000 0.277 94 Y C 2.773 178.647 175.900 -0.044 0.000 1.159 94 Y CA 2.424 60.500 58.100 -0.040 0.000 1.125 94 Y CB -0.026 38.421 38.460 -0.022 0.000 0.969 94 Y HN 0.575 nan 8.280 nan 0.000 0.492 95 K N -0.131 120.198 120.400 -0.117 0.000 2.103 95 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 95 K C 2.291 178.766 176.600 -0.208 0.000 1.048 95 K CA 1.794 57.969 56.287 -0.186 0.000 0.930 95 K CB -0.370 32.123 32.500 -0.012 0.000 0.716 95 K HN 0.516 nan 8.250 nan 0.000 0.444 96 S N 0.449 116.050 115.700 -0.166 0.000 2.436 96 S HA 0.021 4.490 4.470 -0.002 0.000 0.228 96 S C 2.189 176.665 174.600 -0.206 0.000 1.014 96 S CA 0.625 58.729 58.200 -0.161 0.000 0.950 96 S CB 0.040 63.146 63.200 -0.156 0.000 0.784 96 S HN 0.277 nan 8.310 nan 0.000 0.504 97 A N 1.608 124.273 122.820 -0.259 0.000 1.930 97 A HA 0.135 4.454 4.320 -0.002 0.000 0.217 97 A C 2.332 179.773 177.584 -0.238 0.000 1.175 97 A CA 1.433 53.322 52.037 -0.246 0.000 0.627 97 A CB -0.983 17.882 19.000 -0.226 0.000 0.815 97 A HN 0.435 nan 8.150 nan 0.000 0.443 98 V N -0.093 119.615 119.914 -0.343 0.000 2.427 98 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 98 V C 2.708 178.704 176.094 -0.163 0.000 1.051 98 V CA 2.186 64.318 62.300 -0.281 0.000 1.048 98 V CB -0.734 30.869 31.823 -0.366 0.000 0.666 98 V HN 0.538 nan 8.190 nan 0.000 0.456 99 S N -0.634 114.975 115.700 -0.151 0.000 2.399 99 S HA -0.247 4.222 4.470 -0.002 0.000 0.231 99 S C 1.992 176.554 174.600 -0.062 0.000 1.022 99 S CA 1.678 59.822 58.200 -0.093 0.000 0.983 99 S CB -0.245 62.906 63.200 -0.081 0.000 0.803 99 S HN 0.744 nan 8.310 nan 0.000 0.480 100 E N 0.811 120.974 120.200 -0.061 0.000 2.077 100 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 100 E C 1.919 178.510 176.600 -0.015 0.000 0.989 100 E CA 1.156 57.552 56.400 -0.007 0.000 0.800 100 E CB -0.024 29.675 29.700 -0.002 0.000 0.746 100 E HN 0.293 nan 8.360 nan 0.000 0.452 101 V N 0.634 120.525 119.914 -0.039 0.000 2.255 101 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 101 V C 2.472 178.550 176.094 -0.027 0.000 1.051 101 V CA 1.601 63.885 62.300 -0.028 0.000 1.018 101 V CB -0.479 31.320 31.823 -0.040 0.000 0.641 101 V HN 0.208 nan 8.190 nan 0.000 0.445 102 V N 0.073 119.964 119.914 -0.039 0.000 2.287 102 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 102 V C 2.596 178.672 176.094 -0.030 0.000 1.053 102 V CA 2.472 64.752 62.300 -0.034 0.000 1.027 102 V CB -0.847 30.952 31.823 -0.040 0.000 0.646 102 V HN 0.482 nan 8.190 nan 0.000 0.447 103 R N 0.413 120.892 120.500 -0.036 0.000 2.105 103 R HA -0.161 4.178 4.340 -0.002 0.000 0.239 103 R C 2.257 178.536 176.300 -0.035 0.000 1.135 103 R CA 2.342 58.415 56.100 -0.044 0.000 0.967 103 R CB -0.954 29.316 30.300 -0.050 0.000 0.861 103 R HN 0.573 nan 8.270 nan 0.000 0.442 104 T N -0.078 114.464 114.554 -0.020 0.000 2.821 104 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 104 T C 1.777 176.472 174.700 -0.007 0.000 1.046 104 T CA 1.237 63.332 62.100 -0.009 0.000 1.139 104 T CB -0.375 68.497 68.868 0.007 0.000 0.871 104 T HN 0.427 nan 8.240 nan 0.000 0.454 105 A N 1.774 124.587 122.820 -0.012 0.000 1.873 105 A HA -0.121 4.198 4.320 -0.002 0.000 0.215 105 A C 2.206 179.797 177.584 0.011 0.000 1.186 105 A CA 1.561 53.592 52.037 -0.011 0.000 0.616 105 A CB -0.568 18.424 19.000 -0.013 0.000 0.823 105 A HN 0.548 nan 8.150 nan 0.000 0.442 106 E N -0.258 119.947 120.200 0.008 0.000 2.058 106 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 106 E C 1.867 178.499 176.600 0.053 0.000 0.997 106 E CA 1.388 57.805 56.400 0.027 0.000 0.801 106 E CB -0.325 29.370 29.700 -0.008 0.000 0.746 106 E HN 0.689 nan 8.360 nan 0.000 0.450 107 I N 0.818 121.398 120.570 0.017 0.000 2.361 107 I HA -0.256 3.913 4.170 -0.002 0.000 0.251 107 I C 2.275 178.434 176.117 0.070 0.000 1.133 107 I CA 0.924 62.244 61.300 0.032 0.000 1.413 107 I CB -0.164 37.829 38.000 -0.011 0.000 1.073 107 I HN 0.134 nan 8.210 nan 0.000 0.424 108 I N 0.645 121.238 120.570 0.039 0.000 2.202 108 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 108 I C 2.070 178.185 176.117 -0.004 0.000 1.091 108 I CA 1.665 62.975 61.300 0.017 0.000 1.368 108 I CB -0.514 37.471 38.000 -0.024 0.000 1.058 108 I HN 0.282 nan 8.210 nan 0.000 0.410 109 N N -0.019 118.706 118.700 0.042 0.000 2.058 109 N HA -0.264 4.475 4.740 -0.002 0.000 0.191 109 N C 1.998 177.561 175.510 0.088 0.000 1.037 109 N CA 1.318 54.420 53.050 0.087 0.000 0.848 109 N CB -0.234 38.365 38.487 0.187 0.000 1.021 109 N HN 0.244 nan 8.380 nan 0.000 0.422 110 Y N 1.420 121.729 120.300 0.016 0.000 2.181 110 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 110 Y C 2.322 178.219 175.900 -0.005 0.000 1.146 110 Y CA 1.500 59.607 58.100 0.013 0.000 1.164 110 Y CB -0.241 38.221 38.460 0.003 0.000 0.982 110 Y HN 0.063 nan 8.280 nan 0.000 0.515 111 A N -0.041 122.869 122.820 0.150 0.000 1.969 111 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 111 A C 2.374 179.943 177.584 -0.025 0.000 1.169 111 A CA 1.514 53.598 52.037 0.077 0.000 0.635 111 A CB -1.343 17.707 19.000 0.084 0.000 0.810 111 A HN 0.556 nan 8.150 nan 0.000 0.445 112 A N -0.120 122.642 122.820 -0.098 0.000 1.865 112 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 112 A C 1.936 179.445 177.584 -0.126 0.000 1.191 112 A CA 1.756 53.678 52.037 -0.193 0.000 0.623 112 A CB -0.442 18.192 19.000 -0.610 0.000 0.826 112 A HN 0.434 nan 8.150 nan 0.000 0.444 113 E N -0.712 119.417 120.200 -0.120 0.000 2.208 113 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 113 E C 1.887 178.379 176.600 -0.181 0.000 0.988 113 E CA 1.272 57.608 56.400 -0.107 0.000 0.828 113 E CB -0.182 29.453 29.700 -0.108 0.000 0.763 113 E HN 0.762 nan 8.360 nan 0.000 0.478 114 E N 0.480 120.542 120.200 -0.229 0.000 2.107 114 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 114 E C 2.037 178.560 176.600 -0.128 0.000 0.982 114 E CA 1.306 57.588 56.400 -0.197 0.000 0.809 114 E CB -0.486 29.127 29.700 -0.144 0.000 0.756 114 E HN 0.210 nan 8.360 nan 0.000 0.459 115 G N 0.773 109.523 108.800 -0.084 0.000 2.408 115 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 115 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 115 G C 1.416 176.224 174.900 -0.153 0.000 1.150 115 G CA 1.003 46.069 45.100 -0.058 0.000 0.776 115 G HN 0.394 nan 8.290 nan 0.000 0.542 116 L N -0.903 120.248 121.223 -0.120 0.000 2.362 116 L HA 0.236 4.575 4.340 -0.002 0.000 0.219 116 L C 1.904 178.569 176.870 -0.343 0.000 1.134 116 L CA 0.920 55.646 54.840 -0.191 0.000 0.807 116 L CB -0.500 41.542 42.059 -0.028 0.000 0.927 116 L HN 0.013 nan 8.230 nan 0.000 0.447 117 R N -0.179 120.164 120.500 -0.262 0.000 2.449 117 R HA 0.261 4.600 4.340 -0.002 0.000 0.262 117 R C 0.234 176.377 176.300 -0.262 0.000 1.006 117 R CA -0.394 55.570 56.100 -0.227 0.000 1.104 117 R CB -0.295 29.913 30.300 -0.154 0.000 1.206 117 R HN 0.296 nan 8.270 nan 0.000 0.538 118 M N 1.841 121.190 119.600 -0.417 0.000 2.260 118 M HA -0.039 4.440 4.480 -0.002 0.000 0.348 118 M C -0.229 175.921 176.300 -0.249 0.000 1.342 118 M CA 1.143 56.234 55.300 -0.348 0.000 1.040 118 M CB 0.338 32.629 32.600 -0.515 0.000 1.810 118 M HN 0.055 nan 8.290 nan 0.000 0.453 119 E N 2.231 122.349 120.200 -0.137 0.000 2.320 119 E HA 0.731 5.080 4.350 -0.002 0.000 0.264 119 E C -0.481 176.093 176.600 -0.043 0.000 0.923 119 E CA -0.911 55.438 56.400 -0.085 0.000 0.796 119 E CB 1.865 31.524 29.700 -0.068 0.000 1.262 119 E HN 0.834 nan 8.360 nan 0.000 0.428 120 G N 0.417 109.203 108.800 -0.023 0.000 2.735 120 G HA2 0.545 4.504 3.960 -0.002 0.000 0.301 120 G HA3 0.545 4.504 3.960 -0.002 0.000 0.301 120 G C -0.964 173.936 174.900 -0.000 0.000 1.279 120 G CA -0.468 44.631 45.100 -0.002 0.000 1.019 120 G HN 0.422 nan 8.290 nan 0.000 0.497 121 E N -1.278 118.927 120.200 0.007 0.000 2.312 121 E HA 0.522 4.871 4.350 -0.002 0.000 0.267 121 E C -1.393 175.211 176.600 0.008 0.000 0.894 121 E CA -0.836 55.567 56.400 0.005 0.000 0.773 121 E CB 3.047 32.749 29.700 0.004 0.000 1.241 121 E HN 0.170 nan 8.360 nan 0.000 0.432 122 V N 3.223 123.138 119.914 0.003 0.000 2.349 122 V HA 0.304 4.423 4.120 -0.002 0.000 0.284 122 V C -0.504 175.581 176.094 -0.014 0.000 1.014 122 V CA -0.608 61.690 62.300 -0.004 0.000 0.826 122 V CB 0.572 32.394 31.823 -0.001 0.000 1.009 122 V HN 0.483 nan 8.190 nan 0.000 0.431 123 L N 4.059 125.268 121.223 -0.022 0.000 2.309 123 L HA 0.606 4.945 4.340 -0.002 0.000 0.282 123 L C 0.193 177.041 176.870 -0.037 0.000 1.036 123 L CA -0.619 54.208 54.840 -0.021 0.000 0.806 123 L CB 1.501 43.551 42.059 -0.016 0.000 1.220 123 L HN 0.474 nan 8.230 nan 0.000 0.429 124 E N 1.900 122.087 120.200 -0.022 0.000 2.167 124 E HA 0.138 4.487 4.350 -0.002 0.000 0.284 124 E C 0.795 177.392 176.600 -0.005 0.000 1.016 124 E CA -0.114 56.270 56.400 -0.025 0.000 0.817 124 E CB 1.922 31.613 29.700 -0.014 0.000 1.080 124 E HN 0.809 nan 8.360 nan 0.000 0.397 125 G N 3.072 111.860 108.800 -0.021 0.000 2.422 125 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 125 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 125 G C 1.336 176.267 174.900 0.051 0.000 1.146 125 G CA 0.684 45.790 45.100 0.010 0.000 0.769 125 G HN 0.601 nan 8.290 nan 0.000 0.547 126 G N 0.441 109.254 108.800 0.023 0.000 2.527 126 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.219 126 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.219 126 G C 1.930 176.850 174.900 0.034 0.000 1.117 126 G CA 1.231 46.346 45.100 0.024 0.000 0.759 126 G HN 0.425 nan 8.290 nan 0.000 0.556 127 S N -0.322 115.411 115.700 0.055 0.000 2.387 127 S HA 0.005 4.474 4.470 -0.002 0.000 0.226 127 S C 1.768 176.417 174.600 0.082 0.000 1.026 127 S CA 0.612 58.848 58.200 0.059 0.000 0.972 127 S CB -0.218 63.026 63.200 0.073 0.000 0.814 127 S HN 0.444 nan 8.310 nan 0.000 0.477 128 F N 2.008 121.948 119.950 -0.016 0.000 2.317 128 F HA 0.183 4.709 4.527 -0.002 0.000 0.290 128 F C 0.643 176.435 175.800 -0.012 0.000 1.075 128 F CA 0.410 58.402 58.000 -0.013 0.000 1.380 128 F CB 0.507 39.499 39.000 -0.013 0.000 1.093 128 F HN 0.153 nan 8.300 nan 0.000 0.524 129 E N -1.190 119.097 120.200 0.144 0.000 2.335 129 E HA 0.500 4.849 4.350 -0.002 0.000 0.280 129 E C 0.087 176.713 176.600 0.043 0.000 0.918 129 E CA -0.246 56.190 56.400 0.060 0.000 0.765 129 E CB 1.403 31.186 29.700 0.140 0.000 1.218 129 E HN -0.003 nan 8.360 nan 0.000 0.425 130 A N 3.134 125.960 122.820 0.010 0.000 1.903 130 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 130 A C 2.265 179.857 177.584 0.014 0.000 1.191 130 A CA 2.576 54.617 52.037 0.006 0.000 0.638 130 A CB -1.122 17.875 19.000 -0.004 0.000 0.823 130 A HN 0.911 nan 8.150 nan 0.000 0.451 131 A N -0.973 121.859 122.820 0.020 0.000 2.024 131 A HA -0.037 4.282 4.320 -0.002 0.000 0.220 131 A C 2.036 179.631 177.584 0.019 0.000 1.164 131 A CA 1.906 53.955 52.037 0.019 0.000 0.643 131 A CB -0.526 18.488 19.000 0.024 0.000 0.806 131 A HN 0.466 nan 8.150 nan 0.000 0.451 132 S N -0.570 115.146 115.700 0.028 0.000 2.582 132 S HA 0.068 4.537 4.470 -0.002 0.000 0.234 132 S C 1.399 176.000 174.600 0.000 0.000 0.961 132 S CA 0.310 58.520 58.200 0.016 0.000 0.953 132 S CB 0.080 63.298 63.200 0.030 0.000 0.800 132 S HN 0.841 nan 8.310 nan 0.000 0.471 133 K N 1.396 121.796 120.400 0.001 0.000 2.280 133 K HA 0.002 4.321 4.320 -0.002 0.000 0.202 133 K C 1.130 177.713 176.600 -0.029 0.000 1.047 133 K CA 0.995 57.276 56.287 -0.010 0.000 0.942 133 K CB -0.043 32.454 32.500 -0.005 0.000 0.739 133 K HN -0.012 nan 8.250 nan 0.000 0.457 134 K N 1.281 121.661 120.400 -0.032 0.000 2.374 134 K HA 0.099 4.418 4.320 -0.002 0.000 0.196 134 K C -0.036 176.505 176.600 -0.097 0.000 1.023 134 K CA 0.163 56.420 56.287 -0.049 0.000 1.103 134 K CB 0.587 33.074 32.500 -0.023 0.000 0.848 134 K HN 0.182 nan 8.250 nan 0.000 0.528 135 K N 2.111 122.453 120.400 -0.097 0.000 2.211 135 K HA 0.291 4.610 4.320 -0.002 0.000 0.275 135 K C -0.307 176.177 176.600 -0.193 0.000 1.024 135 K CA -0.386 55.813 56.287 -0.147 0.000 0.887 135 K CB 0.548 33.000 32.500 -0.080 0.000 1.084 135 K HN 0.031 nan 8.250 nan 0.000 0.463 136 I N 0.048 120.412 120.570 -0.344 0.000 2.892 136 I HA 0.713 4.882 4.170 -0.002 0.000 0.306 136 I C -1.172 174.784 176.117 -0.268 0.000 1.078 136 I CA -1.137 59.981 61.300 -0.303 0.000 1.032 136 I CB 2.394 40.183 38.000 -0.352 0.000 1.229 136 I HN 0.554 nan 8.210 nan 0.000 0.435 137 A N 4.568 127.307 122.820 -0.135 0.000 2.291 137 A HA 0.697 5.016 4.320 -0.002 0.000 0.311 137 A C -0.785 176.792 177.584 -0.012 0.000 1.224 137 A CA -0.576 51.427 52.037 -0.056 0.000 0.821 137 A CB 1.277 20.255 19.000 -0.037 0.000 1.172 137 A HN 0.546 nan 8.150 nan 0.000 0.494 138 V N 3.994 123.936 119.914 0.047 0.000 2.318 138 V HA 0.275 4.394 4.120 -0.002 0.000 0.271 138 V C -0.190 175.938 176.094 0.056 0.000 1.030 138 V CA -0.336 62.006 62.300 0.070 0.000 0.844 138 V CB 1.052 32.960 31.823 0.140 0.000 1.015 138 V HN 0.593 nan 8.190 nan 0.000 0.460 139 V N 6.906 126.841 119.914 0.036 0.000 2.347 139 V HA 0.518 4.637 4.120 -0.002 0.000 0.280 139 V C 0.251 176.364 176.094 0.032 0.000 1.021 139 V CA -0.630 61.689 62.300 0.031 0.000 0.847 139 V CB 1.092 32.927 31.823 0.019 0.000 0.990 139 V HN 0.820 nan 8.190 nan 0.000 0.444 140 R N 3.650 124.173 120.500 0.038 0.000 2.778 140 R HA 0.663 5.002 4.340 -0.002 0.000 0.277 140 R C -0.430 175.899 176.300 0.049 0.000 0.977 140 R CA -0.959 55.167 56.100 0.044 0.000 0.950 140 R CB 2.273 32.604 30.300 0.052 0.000 1.165 140 R HN 0.568 nan 8.270 nan 0.000 0.474 141 R N 1.288 121.824 120.500 0.061 0.000 2.410 141 R HA 0.219 4.558 4.340 -0.002 0.000 0.288 141 R C -0.298 176.053 176.300 0.085 0.000 1.051 141 R CA -0.175 55.966 56.100 0.069 0.000 1.021 141 R CB 1.076 31.416 30.300 0.067 0.000 1.032 141 R HN 0.564 nan 8.270 nan 0.000 0.481 142 E N 2.489 122.727 120.200 0.063 0.000 2.392 142 E HA 0.384 4.733 4.350 -0.002 0.000 0.269 142 E C -2.474 174.153 176.600 0.045 0.000 0.924 142 E CA -2.090 54.338 56.400 0.047 0.000 0.784 142 E CB 2.729 32.449 29.700 0.033 0.000 1.292 142 E HN 0.336 nan 8.360 nan 0.000 0.447 143 P HA 0.001 nan 4.420 nan 0.000 0.276 143 P C 0.759 178.085 177.300 0.043 0.000 1.244 143 P CA -0.171 62.952 63.100 0.038 0.000 0.801 143 P CB 1.084 32.811 31.700 0.045 0.000 1.006 144 V N -1.311 118.630 119.914 0.045 0.000 2.535 144 V HA 0.321 4.440 4.120 -0.002 0.000 0.246 144 V C 1.271 177.402 176.094 0.061 0.000 1.045 144 V CA 1.729 64.071 62.300 0.071 0.000 1.058 144 V CB -1.460 30.439 31.823 0.128 0.000 0.689 144 V HN 0.863 nan 8.190 nan 0.000 0.461 145 G N 0.550 109.381 108.800 0.052 0.000 1.894 145 G HA2 0.031 3.990 3.960 -0.002 0.000 0.076 145 G HA3 0.031 3.990 3.960 -0.002 0.000 0.076 145 G C -0.993 173.924 174.900 0.029 0.000 0.954 145 G CA -0.127 44.997 45.100 0.040 0.000 1.214 145 G HN 0.659 nan 8.290 nan 0.000 0.409 146 L N 2.043 123.268 121.223 0.003 0.000 2.265 146 L HA 0.796 5.135 4.340 -0.002 0.000 0.288 146 L C -0.168 176.710 176.870 0.013 0.000 1.058 146 L CA -0.868 53.957 54.840 -0.024 0.000 0.809 146 L CB 1.355 43.353 42.059 -0.101 0.000 1.179 146 L HN 0.475 nan 8.230 nan 0.000 0.429 147 V N 6.511 126.445 119.914 0.032 0.000 2.398 147 V HA 0.362 4.481 4.120 -0.002 0.000 0.286 147 V C -0.336 175.820 176.094 0.102 0.000 1.026 147 V CA -0.657 61.697 62.300 0.090 0.000 0.868 147 V CB 1.525 33.369 31.823 0.035 0.000 0.982 147 V HN 0.681 nan 8.190 nan 0.000 0.443 148 L N 5.891 127.204 121.223 0.151 0.000 2.255 148 L HA 0.793 5.132 4.340 -0.002 0.000 0.289 148 L C 0.296 177.298 176.870 0.220 0.000 1.046 148 L CA -0.036 54.906 54.840 0.170 0.000 0.816 148 L CB 0.733 42.880 42.059 0.147 0.000 1.197 148 L HN 0.711 nan 8.230 nan 0.000 0.427 149 A N 6.870 129.826 122.820 0.226 0.000 2.288 149 A HA 0.780 5.099 4.320 -0.002 0.000 0.320 149 A C -0.648 177.144 177.584 0.347 0.000 1.217 149 A CA -0.449 51.739 52.037 0.252 0.000 0.840 149 A CB 0.339 19.436 19.000 0.161 0.000 1.179 149 A HN 0.700 nan 8.150 nan 0.000 0.504 150 I N 2.745 123.511 120.570 0.328 0.000 2.447 150 I HA 0.319 4.488 4.170 -0.002 0.000 0.287 150 I C 0.358 176.601 176.117 0.212 0.000 1.023 150 I CA -0.343 61.159 61.300 0.336 0.000 1.083 150 I CB 2.198 40.477 38.000 0.464 0.000 1.245 150 I HN 0.713 nan 8.210 nan 0.000 0.434 151 S N 6.976 122.833 115.700 0.263 0.000 2.690 151 S HA 0.716 5.185 4.470 -0.002 0.000 0.291 151 S C -2.704 171.947 174.600 0.085 0.000 1.138 151 S CA -1.455 56.839 58.200 0.156 0.000 1.013 151 S CB 1.866 65.230 63.200 0.273 0.000 1.053 151 S HN 0.368 nan 8.310 nan 0.000 0.539 152 P HA 0.292 nan 4.420 nan 0.000 0.283 152 P C 0.581 177.927 177.300 0.076 0.000 1.271 152 P CA -0.843 62.273 63.100 0.027 0.000 0.841 152 P CB 0.636 32.298 31.700 -0.062 0.000 1.122 153 F N 1.953 121.967 119.950 0.108 0.000 2.216 153 F HA -0.154 4.372 4.527 -0.002 0.000 0.300 153 F C 1.598 177.476 175.800 0.131 0.000 1.085 153 F CA 1.535 59.603 58.000 0.113 0.000 1.326 153 F CB -1.711 37.350 39.000 0.102 0.000 1.027 153 F HN 0.151 nan 8.300 nan 0.000 0.497 154 N N -0.415 117.712 118.700 -0.955 0.000 2.396 154 N HA -0.181 4.558 4.740 -0.002 0.000 0.180 154 N C -0.428 174.737 175.510 -0.576 0.000 1.028 154 N CA 1.066 53.755 53.050 -0.602 0.000 0.893 154 N CB -0.747 37.394 38.487 -0.576 0.000 0.967 154 N HN 0.559 nan 8.380 nan 0.000 0.440 155 Y N -0.218 120.039 120.300 -0.072 0.000 2.569 155 Y HA 0.333 4.882 4.550 -0.002 0.000 0.310 155 Y C -1.886 174.018 175.900 0.006 0.000 1.021 155 Y CA -1.602 56.477 58.100 -0.035 0.000 1.152 155 Y CB 1.505 39.929 38.460 -0.061 0.000 1.140 155 Y HN -0.039 nan 8.280 nan 0.000 0.621 156 P HA -0.152 nan 4.420 nan 0.000 0.219 156 P C 1.113 178.542 177.300 0.216 0.000 1.146 156 P CA 1.390 64.599 63.100 0.181 0.000 0.808 156 P CB 0.834 32.632 31.700 0.162 0.000 0.779 157 V N 0.279 120.282 119.914 0.149 0.000 2.490 157 V HA -0.065 4.054 4.120 -0.002 0.000 0.238 157 V C 2.711 178.844 176.094 0.066 0.000 1.056 157 V CA 1.471 63.842 62.300 0.118 0.000 1.075 157 V CB -1.586 30.293 31.823 0.093 0.000 0.746 157 V HN 0.126 nan 8.190 nan 0.000 0.479 158 N N 0.324 119.076 118.700 0.086 0.000 2.036 158 N HA -0.211 4.528 4.740 -0.002 0.000 0.195 158 N C 1.365 176.878 175.510 0.006 0.000 1.037 158 N CA 1.294 54.374 53.050 0.049 0.000 0.855 158 N CB -0.064 38.482 38.487 0.098 0.000 1.033 158 N HN 0.236 nan 8.380 nan 0.000 0.423 159 L N 0.462 121.708 121.223 0.038 0.000 2.693 159 L HA 0.156 4.495 4.340 -0.002 0.000 0.242 159 L C 1.315 178.179 176.870 -0.010 0.000 1.157 159 L CA 0.365 55.204 54.840 -0.001 0.000 0.929 159 L CB -0.756 41.313 42.059 0.016 0.000 1.103 159 L HN 0.266 nan 8.230 nan 0.000 0.430 160 A N -1.243 121.539 122.820 -0.063 0.000 1.983 160 A HA 0.336 4.655 4.320 -0.002 0.000 0.207 160 A C 2.185 179.629 177.584 -0.233 0.000 1.412 160 A CA 0.627 52.500 52.037 -0.272 0.000 0.750 160 A CB -0.858 17.843 19.000 -0.497 0.000 1.047 160 A HN 0.318 nan 8.150 nan 0.000 0.504 161 G N 0.640 109.369 108.800 -0.120 0.000 2.448 161 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.219 161 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.219 161 G C 1.764 176.658 174.900 -0.011 0.000 1.127 161 G CA 1.795 46.878 45.100 -0.028 0.000 0.766 161 G HN 0.875 nan 8.290 nan 0.000 0.552 162 S N -0.230 115.455 115.700 -0.026 0.000 2.507 162 S HA 0.069 4.538 4.470 -0.002 0.000 0.235 162 S C 1.903 176.512 174.600 0.015 0.000 0.988 162 S CA 1.275 59.471 58.200 -0.007 0.000 0.944 162 S CB 0.011 63.193 63.200 -0.031 0.000 0.762 162 S HN 0.497 nan 8.310 nan 0.000 0.526 163 K N 0.343 120.741 120.400 -0.003 0.000 2.286 163 K HA 0.399 4.718 4.320 -0.002 0.000 0.203 163 K C 1.886 178.488 176.600 0.002 0.000 1.078 163 K CA 0.470 56.764 56.287 0.012 0.000 0.957 163 K CB -0.161 32.353 32.500 0.024 0.000 1.018 163 K HN 0.256 nan 8.250 nan 0.000 0.484 164 I N 1.895 122.448 120.570 -0.029 0.000 2.142 164 I HA -0.291 3.878 4.170 -0.002 0.000 0.240 164 I C 2.581 178.746 176.117 0.081 0.000 1.078 164 I CA 1.501 62.799 61.300 -0.002 0.000 1.343 164 I CB -0.424 37.520 38.000 -0.094 0.000 1.046 164 I HN 0.140 nan 8.210 nan 0.000 0.405 165 A N 1.090 123.972 122.820 0.104 0.000 1.883 165 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 165 A C 0.105 177.749 177.584 0.100 0.000 1.186 165 A CA 1.854 53.963 52.037 0.120 0.000 0.624 165 A CB -1.979 17.073 19.000 0.087 0.000 0.822 165 A HN 0.278 nan 8.150 nan 0.000 0.444 166 P HA -0.095 nan 4.420 nan 0.000 0.217 166 P C 1.725 179.056 177.300 0.053 0.000 1.150 166 P CA 1.867 65.002 63.100 0.059 0.000 0.832 166 P CB -0.089 31.639 31.700 0.047 0.000 0.787 167 A N -0.614 122.229 122.820 0.038 0.000 1.873 167 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 167 A C 2.202 179.860 177.584 0.124 0.000 1.186 167 A CA 1.413 53.466 52.037 0.026 0.000 0.616 167 A CB -1.600 17.398 19.000 -0.002 0.000 0.823 167 A HN 0.089 nan 8.150 nan 0.000 0.442 168 L N -1.085 120.251 121.223 0.189 0.000 2.027 168 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 168 L C 2.498 179.611 176.870 0.407 0.000 1.074 168 L CA 1.131 56.196 54.840 0.374 0.000 0.745 168 L CB -0.571 41.706 42.059 0.363 0.000 0.898 168 L HN 0.411 nan 8.230 nan 0.000 0.433 169 I N 0.795 121.515 120.570 0.249 0.000 2.315 169 I HA -0.276 3.893 4.170 -0.002 0.000 0.251 169 I C 2.336 178.547 176.117 0.157 0.000 1.125 169 I CA 1.517 62.924 61.300 0.178 0.000 1.392 169 I CB -0.349 37.729 38.000 0.130 0.000 1.065 169 I HN 0.143 nan 8.210 nan 0.000 0.424 170 A N -0.544 122.370 122.820 0.157 0.000 2.235 170 A HA 0.422 4.741 4.320 -0.002 0.000 0.208 170 A C 1.857 179.460 177.584 0.032 0.000 1.172 170 A CA 0.690 52.814 52.037 0.145 0.000 0.786 170 A CB -0.924 18.142 19.000 0.110 0.000 0.804 170 A HN 0.912 nan 8.150 nan 0.000 0.479 171 G N -1.068 107.757 108.800 0.041 0.000 2.163 171 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.213 171 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.213 171 G C -0.060 175.004 174.900 0.273 0.000 0.991 171 G CA 0.001 45.100 45.100 -0.002 0.000 0.653 171 G HN 0.467 nan 8.290 nan 0.000 0.518 172 N N -0.181 118.686 118.700 0.279 0.000 2.434 172 N HA 0.617 5.356 4.740 -0.002 0.000 0.266 172 N C 0.458 176.077 175.510 0.182 0.000 1.223 172 N CA 0.452 53.616 53.050 0.189 0.000 0.972 172 N CB 1.940 40.474 38.487 0.078 0.000 1.207 172 N HN 0.651 nan 8.380 nan 0.000 0.525 173 V N -1.385 118.551 119.914 0.037 0.000 2.769 173 V HA 0.591 4.710 4.120 -0.002 0.000 0.312 173 V C -0.154 175.899 176.094 -0.068 0.000 1.058 173 V CA -0.867 61.370 62.300 -0.106 0.000 0.952 173 V CB 1.939 33.690 31.823 -0.121 0.000 1.019 173 V HN 0.372 nan 8.190 nan 0.000 0.445 174 I N 2.233 122.741 120.570 -0.104 0.000 2.530 174 I HA 0.758 4.927 4.170 -0.002 0.000 0.297 174 I C 0.204 176.238 176.117 -0.138 0.000 1.011 174 I CA -0.564 60.695 61.300 -0.068 0.000 1.107 174 I CB 1.770 39.765 38.000 -0.009 0.000 1.285 174 I HN 0.991 nan 8.210 nan 0.000 0.436 175 A N 6.728 129.525 122.820 -0.039 0.000 2.323 175 A HA 0.539 4.858 4.320 -0.002 0.000 0.305 175 A C -1.137 176.480 177.584 0.054 0.000 1.275 175 A CA -0.421 51.599 52.037 -0.028 0.000 0.804 175 A CB 0.461 19.575 19.000 0.190 0.000 1.152 175 A HN 0.430 nan 8.150 nan 0.000 0.487 176 F N 3.353 123.156 119.950 -0.245 0.000 2.404 176 F HA 0.675 5.201 4.527 -0.002 0.000 0.354 176 F C -0.064 175.696 175.800 -0.067 0.000 1.122 176 F CA -1.476 56.444 58.000 -0.133 0.000 1.080 176 F CB 1.566 40.467 39.000 -0.165 0.000 1.131 176 F HN 0.388 nan 8.300 nan 0.000 0.471 177 K N 9.402 129.775 120.400 -0.044 0.000 2.414 177 K HA 0.488 4.807 4.320 -0.002 0.000 0.251 177 K C -3.037 173.409 176.600 -0.258 0.000 1.037 177 K CA -2.567 53.593 56.287 -0.211 0.000 0.980 177 K CB 0.809 33.322 32.500 0.021 0.000 1.280 177 K HN 0.301 nan 8.250 nan 0.000 0.451 178 P HA 0.294 nan 4.420 nan 0.000 0.278 178 P C -2.661 174.620 177.300 -0.032 0.000 1.266 178 P CA -1.752 61.202 63.100 -0.243 0.000 0.807 178 P CB 0.429 31.906 31.700 -0.371 0.000 1.094 179 P HA 0.037 nan 4.420 nan 0.000 0.274 179 P C 0.858 178.201 177.300 0.070 0.000 1.231 179 P CA 0.170 63.336 63.100 0.110 0.000 0.790 179 P CB 0.235 32.047 31.700 0.187 0.000 0.951 180 T N 0.286 114.879 114.554 0.065 0.000 2.652 180 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 180 T C 1.029 175.759 174.700 0.050 0.000 1.039 180 T CA 1.588 63.713 62.100 0.043 0.000 1.153 180 T CB -0.534 68.360 68.868 0.043 0.000 0.863 180 T HN 0.439 nan 8.240 nan 0.000 0.428 181 Q N 1.022 120.865 119.800 0.071 0.000 2.452 181 Q HA 0.436 4.775 4.340 -0.002 0.000 0.230 181 Q C 0.584 176.660 176.000 0.126 0.000 1.180 181 Q CA 0.329 56.178 55.803 0.077 0.000 0.914 181 Q CB -0.291 28.472 28.738 0.043 0.000 1.408 181 Q HN 0.497 nan 8.270 nan 0.000 0.520 182 G N 1.309 110.158 108.800 0.082 0.000 2.559 182 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.202 182 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.202 182 G C 0.945 175.868 174.900 0.038 0.000 0.992 182 G CA 0.130 45.283 45.100 0.088 0.000 0.764 182 G HN 0.451 nan 8.290 nan 0.000 0.525 183 S N 0.094 115.792 115.700 -0.004 0.000 2.423 183 S HA 0.098 4.567 4.470 -0.002 0.000 0.231 183 S C 2.296 176.836 174.600 -0.099 0.000 1.014 183 S CA 1.134 59.302 58.200 -0.053 0.000 0.965 183 S CB -0.155 63.015 63.200 -0.050 0.000 0.785 183 S HN 0.501 nan 8.310 nan 0.000 0.495 184 I N 0.799 121.266 120.570 -0.171 0.000 2.353 184 I HA -0.117 4.052 4.170 -0.002 0.000 0.248 184 I C 2.279 178.245 176.117 -0.252 0.000 1.119 184 I CA 0.820 61.876 61.300 -0.407 0.000 1.417 184 I CB -0.337 37.337 38.000 -0.544 0.000 1.078 184 I HN 0.206 nan 8.210 nan 0.000 0.421 185 S N 0.763 116.407 115.700 -0.094 0.000 2.383 185 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 185 S C 2.098 176.755 174.600 0.096 0.000 1.026 185 S CA 1.230 59.430 58.200 0.001 0.000 0.981 185 S CB -0.483 62.739 63.200 0.036 0.000 0.818 185 S HN 0.624 nan 8.310 nan 0.000 0.472 186 G N 1.771 110.644 108.800 0.122 0.000 2.421 186 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.216 186 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.216 186 G C 1.283 176.363 174.900 0.301 0.000 1.171 186 G CA 0.599 45.865 45.100 0.277 0.000 0.775 186 G HN 0.451 nan 8.290 nan 0.000 0.543 187 L N -0.034 121.280 121.223 0.152 0.000 2.217 187 L HA 0.095 4.434 4.340 -0.002 0.000 0.211 187 L C 2.822 179.860 176.870 0.280 0.000 1.107 187 L CA 0.139 55.131 54.840 0.253 0.000 0.783 187 L CB -0.311 41.872 42.059 0.207 0.000 0.919 187 L HN 0.168 nan 8.230 nan 0.000 0.442 188 L N -0.509 120.805 121.223 0.151 0.000 2.083 188 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 188 L C 2.560 179.552 176.870 0.202 0.000 1.083 188 L CA 0.877 55.803 54.840 0.142 0.000 0.752 188 L CB -0.355 41.745 42.059 0.067 0.000 0.899 188 L HN 0.284 nan 8.230 nan 0.000 0.433 189 L N 0.130 121.502 121.223 0.248 0.000 2.056 189 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 189 L C 2.629 179.729 176.870 0.383 0.000 1.078 189 L CA 1.944 56.957 54.840 0.287 0.000 0.749 189 L CB -0.737 41.517 42.059 0.325 0.000 0.901 189 L HN 0.129 nan 8.230 nan 0.000 0.433 190 A N -0.680 122.420 122.820 0.467 0.000 1.948 190 A HA -0.279 4.040 4.320 -0.002 0.000 0.220 190 A C 2.183 179.980 177.584 0.356 0.000 1.177 190 A CA 2.009 54.362 52.037 0.528 0.000 0.636 190 A CB -0.711 18.656 19.000 0.612 0.000 0.815 190 A HN 0.639 nan 8.150 nan 0.000 0.449 191 E N -0.491 119.968 120.200 0.432 0.000 2.085 191 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 191 E C 2.340 179.032 176.600 0.153 0.000 0.994 191 E CA 1.040 57.658 56.400 0.363 0.000 0.801 191 E CB -0.302 29.530 29.700 0.221 0.000 0.743 191 E HN 0.649 nan 8.360 nan 0.000 0.453 192 A N 0.511 123.389 122.820 0.097 0.000 1.940 192 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 192 A C 1.870 179.343 177.584 -0.185 0.000 1.176 192 A CA 1.245 53.251 52.037 -0.052 0.000 0.631 192 A CB -0.729 18.204 19.000 -0.111 0.000 0.814 192 A HN 0.193 nan 8.150 nan 0.000 0.446 193 F N -0.005 119.783 119.950 -0.271 0.000 2.186 193 F HA -0.019 4.507 4.527 -0.002 0.000 0.299 193 F C 2.731 178.358 175.800 -0.288 0.000 1.090 193 F CA 0.893 58.650 58.000 -0.405 0.000 1.307 193 F CB -0.403 38.019 39.000 -0.965 0.000 1.019 193 F HN 0.261 nan 8.300 nan 0.000 0.489 194 A N -0.339 122.361 122.820 -0.199 0.000 1.898 194 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 194 A C 2.158 179.740 177.584 -0.003 0.000 1.181 194 A CA 1.736 53.603 52.037 -0.283 0.000 0.620 194 A CB -0.823 17.861 19.000 -0.526 0.000 0.819 194 A HN 0.417 nan 8.150 nan 0.000 0.442 195 E N -0.099 120.116 120.200 0.026 0.000 2.204 195 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 195 E C 1.965 178.593 176.600 0.047 0.000 0.989 195 E CA 0.795 57.229 56.400 0.056 0.000 0.824 195 E CB -0.212 29.515 29.700 0.045 0.000 0.756 195 E HN 0.534 nan 8.360 nan 0.000 0.477 196 A N 0.469 123.293 122.820 0.008 0.000 2.019 196 A HA 0.028 4.347 4.320 -0.002 0.000 0.219 196 A C 1.866 179.556 177.584 0.176 0.000 1.164 196 A CA 1.308 53.377 52.037 0.055 0.000 0.644 196 A CB -0.721 18.259 19.000 -0.033 0.000 0.805 196 A HN 0.518 nan 8.150 nan 0.000 0.449 197 G N -1.917 106.958 108.800 0.125 0.000 2.149 197 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.235 197 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.235 197 G C -0.113 174.818 174.900 0.053 0.000 1.018 197 G CA 0.120 45.317 45.100 0.163 0.000 0.728 197 G HN 0.382 nan 8.290 nan 0.000 0.508 198 L N 0.599 121.718 121.223 -0.173 0.000 2.483 198 L HA 0.381 4.720 4.340 -0.002 0.000 0.275 198 L C -1.263 175.447 176.870 -0.266 0.000 1.220 198 L CA -0.939 53.555 54.840 -0.578 0.000 0.833 198 L CB -0.086 41.705 42.059 -0.447 0.000 1.102 198 L HN -0.013 nan 8.230 nan 0.000 0.490 199 P HA 0.075 nan 4.420 nan 0.000 0.266 199 P C -0.890 176.346 177.300 -0.108 0.000 1.195 199 P CA -0.235 62.822 63.100 -0.071 0.000 0.768 199 P CB 0.473 32.198 31.700 0.042 0.000 0.838 200 A N 3.191 125.971 122.820 -0.067 0.000 2.567 200 A HA 0.368 4.687 4.320 -0.002 0.000 0.240 200 A C 1.637 179.122 177.584 -0.166 0.000 1.053 200 A CA 0.911 52.875 52.037 -0.121 0.000 0.755 200 A CB -1.350 17.589 19.000 -0.101 0.000 0.978 200 A HN 0.897 nan 8.150 nan 0.000 0.507 201 G N 1.038 109.700 108.800 -0.231 0.000 2.253 201 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.251 201 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.251 201 G C 0.986 175.736 174.900 -0.249 0.000 0.998 201 G CA 0.638 45.591 45.100 -0.244 0.000 0.621 201 G HN 1.245 nan 8.290 nan 0.000 0.524 202 V N -0.292 119.445 119.914 -0.295 0.000 2.358 202 V HA 0.279 4.398 4.120 -0.002 0.000 0.246 202 V C 1.137 177.034 176.094 -0.329 0.000 1.047 202 V CA 2.135 64.138 62.300 -0.495 0.000 1.035 202 V CB -0.240 31.008 31.823 -0.957 0.000 0.658 202 V HN 0.577 nan 8.190 nan 0.000 0.452 203 F N 1.236 120.990 119.950 -0.327 0.000 2.493 203 F HA 0.586 5.112 4.527 -0.002 0.000 0.329 203 F C -0.452 175.273 175.800 -0.125 0.000 1.126 203 F CA -0.824 57.036 58.000 -0.234 0.000 0.937 203 F CB 1.077 39.935 39.000 -0.237 0.000 1.146 203 F HN 0.000 nan 8.300 nan 0.000 0.442 204 N N 2.650 120.803 118.700 -0.912 0.000 2.284 204 N HA 0.412 5.151 4.740 -0.002 0.000 0.289 204 N C -1.370 173.700 175.510 -0.734 0.000 1.179 204 N CA -0.605 52.032 53.050 -0.687 0.000 0.774 204 N CB 2.328 40.571 38.487 -0.407 0.000 1.548 204 N HN 0.642 nan 8.380 nan 0.000 0.473 205 T N -1.935 112.356 114.554 -0.438 0.000 2.912 205 T HA 0.785 5.134 4.350 -0.002 0.000 0.288 205 T C -0.289 174.274 174.700 -0.227 0.000 1.030 205 T CA -0.640 61.273 62.100 -0.313 0.000 1.020 205 T CB 1.061 69.831 68.868 -0.163 0.000 1.056 205 T HN 0.354 nan 8.240 nan 0.000 0.480 206 I N 2.453 122.881 120.570 -0.235 0.000 2.534 206 I HA 0.437 4.606 4.170 -0.002 0.000 0.288 206 I C -0.068 175.957 176.117 -0.153 0.000 1.077 206 I CA -0.814 60.384 61.300 -0.169 0.000 1.051 206 I CB 2.487 40.393 38.000 -0.157 0.000 1.234 206 I HN 1.000 nan 8.210 nan 0.000 0.425 207 T N 1.663 116.163 114.554 -0.091 0.000 2.887 207 T HA 0.954 5.303 4.350 -0.002 0.000 0.288 207 T C -0.225 174.458 174.700 -0.028 0.000 1.021 207 T CA -0.894 61.167 62.100 -0.065 0.000 1.000 207 T CB 2.314 71.160 68.868 -0.035 0.000 1.034 207 T HN 1.074 nan 8.240 nan 0.000 0.467 208 G N 0.697 109.490 108.800 -0.011 0.000 2.352 208 G HA2 0.384 4.343 3.960 -0.002 0.000 0.303 208 G HA3 0.384 4.343 3.960 -0.002 0.000 0.303 208 G C -1.262 173.650 174.900 0.019 0.000 1.593 208 G CA -1.330 43.773 45.100 0.006 0.000 0.963 208 G HN 0.791 nan 8.290 nan 0.000 0.685 209 R N 0.661 121.176 120.500 0.025 0.000 2.458 209 R HA 0.413 4.752 4.340 -0.002 0.000 0.303 209 R C 1.792 178.117 176.300 0.041 0.000 1.013 209 R CA 0.941 57.060 56.100 0.033 0.000 1.026 209 R CB 0.462 30.778 30.300 0.028 0.000 0.948 209 R HN 1.070 nan 8.270 nan 0.000 0.417 210 G N 1.773 110.605 108.800 0.054 0.000 2.499 210 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.221 210 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.221 210 G C 0.966 175.897 174.900 0.052 0.000 1.109 210 G CA 0.977 46.116 45.100 0.065 0.000 0.749 210 G HN 0.702 nan 8.290 nan 0.000 0.568 211 S N -0.797 114.927 115.700 0.040 0.000 2.558 211 S HA 0.195 4.664 4.470 -0.002 0.000 0.217 211 S C 1.572 176.188 174.600 0.027 0.000 0.975 211 S CA 0.629 58.846 58.200 0.029 0.000 0.912 211 S CB 0.253 63.466 63.200 0.021 0.000 0.776 211 S HN 0.552 nan 8.310 nan 0.000 0.526 212 E N 0.807 121.025 120.200 0.030 0.000 2.364 212 E HA 0.286 4.635 4.350 -0.002 0.000 0.203 212 E C 1.573 178.193 176.600 0.032 0.000 0.888 212 E CA 0.738 57.151 56.400 0.022 0.000 0.989 212 E CB 0.315 30.023 29.700 0.013 0.000 0.985 212 E HN 0.779 nan 8.360 nan 0.000 0.499 213 I N -4.474 116.130 120.570 0.057 0.000 4.557 213 I HA 0.401 4.570 4.170 -0.002 0.000 0.333 213 I C 1.851 178.053 176.117 0.142 0.000 1.332 213 I CA 0.001 61.364 61.300 0.105 0.000 1.240 213 I CB 0.280 38.334 38.000 0.089 0.000 1.312 213 I HN -0.066 nan 8.210 nan 0.000 0.457 214 G N 2.339 111.196 108.800 0.095 0.000 2.553 214 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 214 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 214 G C 1.013 175.961 174.900 0.080 0.000 1.195 214 G CA 1.938 47.089 45.100 0.084 0.000 0.779 214 G HN 0.387 nan 8.290 nan 0.000 0.577 215 D N -0.986 119.458 120.400 0.074 0.000 2.178 215 D HA -0.089 4.550 4.640 -0.002 0.000 0.201 215 D C 1.907 178.268 176.300 0.101 0.000 0.980 215 D CA 0.684 54.720 54.000 0.060 0.000 0.842 215 D CB -0.287 40.544 40.800 0.052 0.000 0.948 215 D HN 0.420 nan 8.370 nan 0.000 0.472 216 Y N 1.775 122.103 120.300 0.047 0.000 2.133 216 Y HA -0.124 4.425 4.550 -0.002 0.000 0.287 216 Y C 2.191 178.188 175.900 0.161 0.000 1.134 216 Y CA 1.221 59.369 58.100 0.081 0.000 1.133 216 Y CB -0.408 38.097 38.460 0.074 0.000 0.987 216 Y HN 0.017 nan 8.280 nan 0.000 0.502 217 I N -2.413 118.244 120.570 0.146 0.000 2.335 217 I HA -0.185 3.984 4.170 -0.002 0.000 0.251 217 I C 1.735 177.922 176.117 0.117 0.000 1.129 217 I CA 1.570 62.980 61.300 0.182 0.000 1.402 217 I CB -0.974 37.145 38.000 0.198 0.000 1.069 217 I HN 0.056 nan 8.210 nan 0.000 0.424 218 V N 1.288 121.227 119.914 0.041 0.000 2.488 218 V HA -0.122 3.997 4.120 -0.002 0.000 0.246 218 V C 2.422 178.482 176.094 -0.057 0.000 1.046 218 V CA 1.713 64.006 62.300 -0.011 0.000 1.053 218 V CB -0.648 31.154 31.823 -0.035 0.000 0.679 218 V HN 0.408 nan 8.190 nan 0.000 0.458 219 E N -1.226 118.928 120.200 -0.076 0.000 2.285 219 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 219 E C 0.903 177.413 176.600 -0.150 0.000 0.997 219 E CA -0.086 56.252 56.400 -0.103 0.000 0.845 219 E CB -0.014 29.636 29.700 -0.083 0.000 0.782 219 E HN 0.532 nan 8.360 nan 0.000 0.491 220 H N 1.708 120.596 119.070 -0.304 0.000 3.157 220 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 220 H C 0.823 175.999 175.328 -0.254 0.000 0.961 220 H CA 0.591 56.445 56.048 -0.323 0.000 1.428 220 H CB 0.699 30.279 29.762 -0.304 0.000 1.459 220 H HN 0.092 nan 8.280 nan 0.000 0.566 221 Q N 3.863 123.632 119.800 -0.053 0.000 2.515 221 Q HA 0.002 4.341 4.340 -0.002 0.000 0.214 221 Q C 1.599 177.611 176.000 0.019 0.000 0.971 221 Q CA 0.691 56.480 55.803 -0.024 0.000 0.952 221 Q CB 0.096 28.798 28.738 -0.060 0.000 0.999 221 Q HN 0.691 nan 8.270 nan 0.000 0.524 222 A N -0.151 122.721 122.820 0.087 0.000 1.943 222 A HA 0.049 4.368 4.320 -0.002 0.000 0.213 222 A C 1.117 178.533 177.584 -0.279 0.000 1.181 222 A CA 0.037 51.991 52.037 -0.139 0.000 0.653 222 A CB 0.201 19.006 19.000 -0.326 0.000 0.833 222 A HN 0.146 nan 8.150 nan 0.000 0.451 223 V N 1.928 121.596 119.914 -0.410 0.000 2.599 223 V HA -0.043 4.076 4.120 -0.002 0.000 0.300 223 V C 0.653 176.671 176.094 -0.127 0.000 1.034 223 V CA 0.895 63.004 62.300 -0.319 0.000 1.115 223 V CB 0.368 32.005 31.823 -0.311 0.000 0.934 223 V HN 0.619 nan 8.190 nan 0.000 0.485 224 N N 2.913 121.586 118.700 -0.044 0.000 2.322 224 N HA 0.265 5.004 4.740 -0.002 0.000 0.181 224 N C -0.522 175.063 175.510 0.125 0.000 1.088 224 N CA 0.110 53.178 53.050 0.030 0.000 0.885 224 N CB 0.561 39.082 38.487 0.056 0.000 1.013 224 N HN 0.582 nan 8.380 nan 0.000 0.472 225 F N 0.553 120.482 119.950 -0.034 0.000 2.604 225 F HA 0.472 4.998 4.527 -0.001 0.000 0.316 225 F C -1.959 173.850 175.800 0.014 0.000 1.136 225 F CA -1.151 56.849 58.000 0.000 0.000 0.989 225 F CB 1.199 40.212 39.000 0.021 0.000 1.258 225 F HN -0.287 nan 8.300 nan 0.000 0.451 226 I N 4.676 125.230 120.570 -0.027 0.000 2.355 226 I HA 0.318 4.487 4.170 -0.002 0.000 0.288 226 I C -0.616 175.654 176.117 0.255 0.000 0.999 226 I CA -0.206 61.170 61.300 0.125 0.000 1.163 226 I CB 1.689 39.688 38.000 -0.001 0.000 1.316 226 I HN 0.557 nan 8.210 nan 0.000 0.454 227 N N 6.308 125.255 118.700 0.412 0.000 2.558 227 N HA 0.423 5.162 4.740 -0.002 0.000 0.242 227 N C -1.400 174.322 175.510 0.354 0.000 0.979 227 N CA -0.447 52.853 53.050 0.415 0.000 0.931 227 N CB 0.812 39.516 38.487 0.361 0.000 1.122 227 N HN 0.432 nan 8.380 nan 0.000 0.508 228 F N 2.101 122.146 119.950 0.159 0.000 2.538 228 F HA 0.603 5.129 4.527 -0.001 0.000 0.325 228 F C -0.784 175.095 175.800 0.132 0.000 1.066 228 F CA -0.417 57.663 58.000 0.133 0.000 0.946 228 F CB 1.896 40.956 39.000 0.098 0.000 1.199 228 F HN 0.130 nan 8.300 nan 0.000 0.473 229 S N 2.578 117.729 115.700 -0.915 0.000 2.672 229 S HA 0.834 5.303 4.470 -0.002 0.000 0.291 229 S C -0.364 173.534 174.600 -1.170 0.000 1.145 229 S CA -0.175 57.612 58.200 -0.688 0.000 1.013 229 S CB 1.262 64.314 63.200 -0.247 0.000 1.017 229 S HN 1.251 nan 8.310 nan 0.000 0.487 230 G N 1.555 109.922 108.800 -0.722 0.000 2.336 230 G HA2 0.422 4.381 3.960 -0.002 0.000 0.286 230 G HA3 0.422 4.381 3.960 -0.002 0.000 0.286 230 G C -0.671 174.266 174.900 0.061 0.000 1.269 230 G CA -0.162 44.754 45.100 -0.307 0.000 0.873 230 G HN 0.992 nan 8.290 nan 0.000 0.494 231 S N -0.718 115.076 115.700 0.158 0.000 2.579 231 S HA 0.390 4.859 4.470 -0.002 0.000 0.275 231 S C 1.374 176.098 174.600 0.206 0.000 1.345 231 S CA 1.127 59.396 58.200 0.115 0.000 1.031 231 S CB 1.205 64.442 63.200 0.062 0.000 0.892 231 S HN 0.851 nan 8.310 nan 0.000 0.529 232 T N 2.577 117.232 114.554 0.170 0.000 2.821 232 T HA 0.017 4.366 4.350 -0.002 0.000 0.267 232 T C 2.088 176.848 174.700 0.099 0.000 1.046 232 T CA 1.493 63.693 62.100 0.167 0.000 1.139 232 T CB -1.086 67.898 68.868 0.193 0.000 0.871 232 T HN 0.862 nan 8.240 nan 0.000 0.454 233 G N 2.122 110.967 108.800 0.074 0.000 2.459 233 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 233 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 233 G C 1.427 176.332 174.900 0.008 0.000 1.183 233 G CA 0.612 45.730 45.100 0.029 0.000 0.776 233 G HN 0.372 nan 8.290 nan 0.000 0.552 234 I N 1.864 122.451 120.570 0.030 0.000 2.202 234 I HA -0.053 4.116 4.170 -0.002 0.000 0.242 234 I C 3.108 179.103 176.117 -0.202 0.000 1.091 234 I CA 1.235 62.500 61.300 -0.058 0.000 1.368 234 I CB -1.680 36.339 38.000 0.033 0.000 1.058 234 I HN 0.235 nan 8.210 nan 0.000 0.410 235 G N 0.821 109.585 108.800 -0.060 0.000 2.476 235 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 235 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 235 G C 1.541 176.385 174.900 -0.094 0.000 1.164 235 G CA 0.611 45.666 45.100 -0.074 0.000 0.768 235 G HN 0.432 nan 8.290 nan 0.000 0.560 236 E N -0.136 120.042 120.200 -0.038 0.000 2.110 236 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 236 E C 2.542 179.098 176.600 -0.074 0.000 0.988 236 E CA 0.601 56.975 56.400 -0.043 0.000 0.804 236 E CB -0.123 29.562 29.700 -0.025 0.000 0.745 236 E HN 0.408 nan 8.360 nan 0.000 0.458 237 R N 0.818 121.262 120.500 -0.094 0.000 2.073 237 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 237 R C 2.449 178.674 176.300 -0.124 0.000 1.134 237 R CA 1.034 57.075 56.100 -0.097 0.000 0.952 237 R CB -0.189 30.053 30.300 -0.096 0.000 0.850 237 R HN 0.118 nan 8.270 nan 0.000 0.433 238 I N 0.133 120.586 120.570 -0.195 0.000 2.264 238 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 238 I C 2.422 178.454 176.117 -0.140 0.000 1.111 238 I CA 1.434 62.610 61.300 -0.206 0.000 1.382 238 I CB -0.683 37.108 38.000 -0.349 0.000 1.060 238 I HN 0.435 nan 8.210 nan 0.000 0.418 239 G N 0.890 109.620 108.800 -0.116 0.000 2.469 239 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 239 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 239 G C 1.777 176.630 174.900 -0.078 0.000 1.150 239 G CA 0.783 45.832 45.100 -0.085 0.000 0.763 239 G HN 0.339 nan 8.290 nan 0.000 0.561 240 K N -0.471 119.886 120.400 -0.073 0.000 2.062 240 K HA 0.151 4.470 4.320 -0.002 0.000 0.205 240 K C 2.672 179.234 176.600 -0.064 0.000 1.051 240 K CA 0.925 57.176 56.287 -0.061 0.000 0.941 240 K CB -0.186 32.282 32.500 -0.052 0.000 0.719 240 K HN 0.277 nan 8.250 nan 0.000 0.440 241 M N 0.309 119.866 119.600 -0.072 0.000 2.374 241 M HA -0.076 4.403 4.480 -0.002 0.000 0.264 241 M C 2.139 178.393 176.300 -0.076 0.000 1.067 241 M CA 0.995 56.254 55.300 -0.069 0.000 1.103 241 M CB -0.192 32.366 32.600 -0.070 0.000 1.402 241 M HN 0.136 nan 8.290 nan 0.000 0.444 242 A N 0.535 123.302 122.820 -0.088 0.000 2.121 242 A HA 0.255 4.574 4.320 -0.002 0.000 0.218 242 A C 1.783 179.316 177.584 -0.085 0.000 1.154 242 A CA 1.247 53.225 52.037 -0.098 0.000 0.679 242 A CB -0.945 17.981 19.000 -0.123 0.000 0.795 242 A HN 0.604 nan 8.150 nan 0.000 0.458 243 G N 0.189 108.946 108.800 -0.071 0.000 2.574 243 G HA2 -0.453 3.506 3.960 -0.002 0.000 0.301 243 G HA3 -0.453 3.506 3.960 -0.002 0.000 0.301 243 G C 0.977 175.841 174.900 -0.060 0.000 1.166 243 G CA 1.221 46.286 45.100 -0.059 0.000 0.971 243 G HN 1.107 nan 8.290 nan 0.000 0.542 244 M N -0.102 119.465 119.600 -0.056 0.000 2.333 244 M HA 0.479 4.958 4.480 -0.002 0.000 0.257 244 M C 0.984 177.245 176.300 -0.065 0.000 1.078 244 M CA -0.164 55.104 55.300 -0.053 0.000 1.005 244 M CB 0.404 32.982 32.600 -0.037 0.000 1.444 244 M HN 0.297 nan 8.290 nan 0.000 0.496 245 R N 3.340 123.792 120.500 -0.080 0.000 2.698 245 R HA 0.199 4.538 4.340 -0.002 0.000 0.266 245 R C -2.186 174.012 176.300 -0.170 0.000 1.026 245 R CA -1.118 54.921 56.100 -0.101 0.000 1.102 245 R CB -0.347 29.890 30.300 -0.105 0.000 0.978 245 R HN 0.130 nan 8.270 nan 0.000 0.436 246 P HA 0.089 nan 4.420 nan 0.000 0.271 246 P C -0.545 176.209 177.300 -0.908 0.000 1.216 246 P CA 0.247 63.119 63.100 -0.380 0.000 0.771 246 P CB 0.563 32.173 31.700 -0.150 0.000 0.864 247 I N -0.921 119.229 120.570 -0.700 0.000 3.074 247 I HA 0.626 4.795 4.170 -0.002 0.000 0.310 247 I C -0.823 175.142 176.117 -0.253 0.000 1.153 247 I CA -1.624 59.293 61.300 -0.638 0.000 0.993 247 I CB 2.545 40.380 38.000 -0.275 0.000 1.237 247 I HN 0.078 nan 8.210 nan 0.000 0.443 248 M N 4.753 124.357 119.600 0.007 0.000 2.213 248 M HA 0.538 5.017 4.480 -0.002 0.000 0.286 248 M C -1.575 174.850 176.300 0.208 0.000 1.008 248 M CA -0.271 55.153 55.300 0.206 0.000 0.937 248 M CB 2.264 35.104 32.600 0.399 0.000 1.600 248 M HN 0.542 nan 8.290 nan 0.000 0.450 249 L N 3.050 124.377 121.223 0.174 0.000 2.356 249 L HA 0.531 4.870 4.340 -0.002 0.000 0.277 249 L C -0.273 176.703 176.870 0.177 0.000 0.996 249 L CA -0.566 54.411 54.840 0.228 0.000 0.822 249 L CB 2.173 44.350 42.059 0.197 0.000 1.256 249 L HN 0.630 nan 8.230 nan 0.000 0.413 250 E N 5.136 125.446 120.200 0.183 0.000 2.149 250 E HA 0.503 4.852 4.350 -0.002 0.000 0.255 250 E C -0.803 175.871 176.600 0.123 0.000 0.888 250 E CA -0.316 56.174 56.400 0.151 0.000 0.742 250 E CB 1.759 31.583 29.700 0.207 0.000 1.164 250 E HN 0.455 nan 8.360 nan 0.000 0.422 251 L N 0.416 121.721 121.223 0.137 0.000 2.793 251 L HA 0.589 4.928 4.340 -0.002 0.000 0.242 251 L C 1.155 178.094 176.870 0.115 0.000 1.315 251 L CA -1.293 53.636 54.840 0.149 0.000 1.263 251 L CB 0.105 42.280 42.059 0.195 0.000 2.076 251 L HN 0.450 nan 8.230 nan 0.000 0.575 252 G N -1.163 107.717 108.800 0.133 0.000 2.630 252 G HA2 0.429 4.388 3.960 -0.002 0.000 0.236 252 G HA3 0.429 4.388 3.960 -0.002 0.000 0.236 252 G C -0.312 174.461 174.900 -0.212 0.000 1.248 252 G CA 0.376 45.447 45.100 -0.049 0.000 0.844 252 G HN 0.794 nan 8.290 nan 0.000 0.588 253 G N -0.860 107.638 108.800 -0.503 0.000 2.690 253 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 253 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 253 G C -0.873 173.781 174.900 -0.409 0.000 1.399 253 G CA -0.688 44.204 45.100 -0.347 0.000 0.890 253 G HN 0.633 nan 8.290 nan 0.000 0.485 254 K N 1.033 121.354 120.400 -0.133 0.000 3.394 254 K HA 0.254 4.573 4.320 -0.002 0.000 0.175 254 K C -0.691 175.934 176.600 0.041 0.000 1.047 254 K CA -0.499 55.778 56.287 -0.016 0.000 0.814 254 K CB -0.080 32.508 32.500 0.148 0.000 0.803 254 K HN 0.410 nan 8.250 nan 0.000 0.522 255 D N 1.276 121.689 120.400 0.023 0.000 2.531 255 D HA -0.051 4.588 4.640 -0.002 0.000 0.239 255 D C -0.003 176.311 176.300 0.025 0.000 1.144 255 D CA 0.733 54.754 54.000 0.036 0.000 0.869 255 D CB 0.835 41.655 40.800 0.034 0.000 1.160 255 D HN 0.473 nan 8.370 nan 0.000 0.484 256 S N 0.337 116.057 115.700 0.033 0.000 2.608 256 S HA 0.729 5.198 4.470 -0.002 0.000 0.291 256 S C -0.362 174.271 174.600 0.054 0.000 1.146 256 S CA -1.074 57.141 58.200 0.025 0.000 1.043 256 S CB 2.082 65.292 63.200 0.017 0.000 1.037 256 S HN 0.447 nan 8.310 nan 0.000 0.520 257 A N 2.987 125.854 122.820 0.078 0.000 2.328 257 A HA 0.594 4.913 4.320 -0.002 0.000 0.318 257 A C -0.208 177.477 177.584 0.169 0.000 1.347 257 A CA -0.796 51.351 52.037 0.184 0.000 0.842 257 A CB -0.240 18.906 19.000 0.244 0.000 1.148 257 A HN 0.865 nan 8.150 nan 0.000 0.499 258 I N 2.777 123.433 120.570 0.142 0.000 2.396 258 I HA 0.192 4.361 4.170 -0.002 0.000 0.289 258 I C -0.451 175.780 176.117 0.190 0.000 1.056 258 I CA -0.171 61.194 61.300 0.109 0.000 1.365 258 I CB 1.278 39.304 38.000 0.045 0.000 1.407 258 I HN 0.265 nan 8.210 nan 0.000 0.509 259 V N 7.915 127.916 119.914 0.146 0.000 2.357 259 V HA 0.388 4.507 4.120 -0.002 0.000 0.284 259 V C 0.285 176.435 176.094 0.093 0.000 1.018 259 V CA -0.533 61.858 62.300 0.152 0.000 0.841 259 V CB 1.318 33.181 31.823 0.066 0.000 0.991 259 V HN 0.517 nan 8.190 nan 0.000 0.437 260 L N 2.981 124.264 121.223 0.101 0.000 2.431 260 L HA 0.460 4.799 4.340 -0.002 0.000 0.260 260 L C 1.502 178.409 176.870 0.060 0.000 1.098 260 L CA -0.522 54.358 54.840 0.067 0.000 0.800 260 L CB 1.070 43.165 42.059 0.059 0.000 1.210 260 L HN 0.594 nan 8.230 nan 0.000 0.465 261 E N 0.429 120.657 120.200 0.046 0.000 2.265 261 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 261 E C 0.390 177.017 176.600 0.044 0.000 0.996 261 E CA 1.144 57.568 56.400 0.039 0.000 0.832 261 E CB 0.039 29.758 29.700 0.032 0.000 0.756 261 E HN 0.607 nan 8.360 nan 0.000 0.491 262 D N -0.093 120.339 120.400 0.055 0.000 2.395 262 D HA 0.106 4.745 4.640 -0.002 0.000 0.226 262 D C 0.125 176.471 176.300 0.076 0.000 1.146 262 D CA -0.182 53.854 54.000 0.059 0.000 0.830 262 D CB -0.038 40.798 40.800 0.061 0.000 0.958 262 D HN -0.025 nan 8.370 nan 0.000 0.501 263 A N 0.416 123.286 122.820 0.083 0.000 2.332 263 A HA 0.232 4.551 4.320 -0.002 0.000 0.258 263 A C 0.181 177.816 177.584 0.085 0.000 1.087 263 A CA -0.483 51.621 52.037 0.111 0.000 0.802 263 A CB 0.467 19.549 19.000 0.137 0.000 1.042 263 A HN 0.127 nan 8.150 nan 0.000 0.489 264 D N 2.122 122.585 120.400 0.105 0.000 2.453 264 D HA 0.203 4.843 4.640 -0.002 0.000 0.223 264 D C 1.096 177.418 176.300 0.036 0.000 1.183 264 D CA -0.091 53.953 54.000 0.073 0.000 0.933 264 D CB 0.061 40.918 40.800 0.095 0.000 1.038 264 D HN 0.460 nan 8.370 nan 0.000 0.513 265 L N 2.311 123.539 121.223 0.008 0.000 2.081 265 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 265 L C 2.176 179.018 176.870 -0.048 0.000 1.080 265 L CA 0.985 55.806 54.840 -0.032 0.000 0.754 265 L CB -0.309 41.737 42.059 -0.021 0.000 0.893 265 L HN 0.352 nan 8.230 nan 0.000 0.433 266 E N 1.029 121.218 120.200 -0.019 0.000 2.047 266 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 266 E C 2.133 178.722 176.600 -0.020 0.000 0.987 266 E CA 1.287 57.676 56.400 -0.017 0.000 0.799 266 E CB -0.337 29.364 29.700 0.001 0.000 0.752 266 E HN 0.430 nan 8.360 nan 0.000 0.449 267 L N -0.099 121.127 121.223 0.006 0.000 2.141 267 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 267 L C 1.974 178.830 176.870 -0.022 0.000 1.094 267 L CA 1.814 56.676 54.840 0.035 0.000 0.763 267 L CB -0.429 41.690 42.059 0.099 0.000 0.908 267 L HN 0.161 nan 8.230 nan 0.000 0.437 268 T N 0.068 114.531 114.554 -0.151 0.000 2.777 268 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 268 T C 1.944 176.372 174.700 -0.453 0.000 1.040 268 T CA 1.170 62.915 62.100 -0.591 0.000 1.141 268 T CB -0.284 68.202 68.868 -0.637 0.000 0.868 268 T HN 0.565 nan 8.240 nan 0.000 0.444 269 A N 2.123 124.806 122.820 -0.228 0.000 1.865 269 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 269 A C 2.257 179.792 177.584 -0.082 0.000 1.191 269 A CA 1.585 53.540 52.037 -0.138 0.000 0.623 269 A CB -0.455 18.497 19.000 -0.079 0.000 0.826 269 A HN 0.434 nan 8.150 nan 0.000 0.444 270 K N -0.345 120.024 120.400 -0.052 0.000 2.063 270 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 270 K C 1.774 178.380 176.600 0.010 0.000 1.048 270 K CA 1.340 57.623 56.287 -0.008 0.000 0.928 270 K CB -0.318 32.186 32.500 0.007 0.000 0.713 270 K HN 0.451 nan 8.250 nan 0.000 0.442 271 N N 1.081 119.783 118.700 0.003 0.000 2.188 271 N HA -0.088 4.651 4.740 -0.002 0.000 0.184 271 N C 1.913 177.448 175.510 0.042 0.000 1.018 271 N CA 0.995 54.085 53.050 0.067 0.000 0.858 271 N CB -0.034 38.583 38.487 0.216 0.000 0.989 271 N HN 0.193 nan 8.380 nan 0.000 0.426 272 I N 0.938 121.482 120.570 -0.044 0.000 2.286 272 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 272 I C 2.108 178.249 176.117 0.040 0.000 1.104 272 I CA 0.552 61.834 61.300 -0.029 0.000 1.397 272 I CB -0.061 37.877 38.000 -0.103 0.000 1.072 272 I HN 0.046 nan 8.210 nan 0.000 0.417 273 I N 1.191 121.815 120.570 0.090 0.000 2.142 273 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 273 I C 2.891 179.136 176.117 0.213 0.000 1.078 273 I CA 1.795 63.234 61.300 0.232 0.000 1.343 273 I CB -1.328 36.756 38.000 0.140 0.000 1.046 273 I HN 0.172 nan 8.210 nan 0.000 0.405 274 A N 0.776 123.662 122.820 0.110 0.000 1.883 274 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 274 A C 2.471 180.089 177.584 0.058 0.000 1.186 274 A CA 2.100 54.188 52.037 0.083 0.000 0.624 274 A CB -1.383 17.648 19.000 0.053 0.000 0.822 274 A HN 0.450 nan 8.150 nan 0.000 0.444 275 G N -1.121 107.697 108.800 0.029 0.000 2.403 275 G HA2 0.113 4.072 3.960 -0.002 0.000 0.216 275 G HA3 0.113 4.072 3.960 -0.002 0.000 0.216 275 G C 1.637 176.495 174.900 -0.070 0.000 1.154 275 G CA 1.291 46.385 45.100 -0.011 0.000 0.784 275 G HN 0.791 nan 8.290 nan 0.000 0.538 276 A N 0.088 122.827 122.820 -0.134 0.000 1.935 276 A HA 0.375 4.694 4.320 -0.002 0.000 0.214 276 A C 1.805 179.057 177.584 -0.554 0.000 1.178 276 A CA 0.716 52.519 52.037 -0.390 0.000 0.640 276 A CB -0.205 18.444 19.000 -0.584 0.000 0.825 276 A HN 0.272 nan 8.150 nan 0.000 0.447 277 F N 0.435 120.380 119.950 -0.008 0.000 2.695 277 F HA 0.289 4.815 4.527 -0.002 0.000 0.303 277 F C 1.639 177.445 175.800 0.011 0.000 1.091 277 F CA -0.417 57.580 58.000 -0.005 0.000 1.300 277 F CB -0.247 38.752 39.000 -0.002 0.000 1.071 277 F HN 0.176 nan 8.300 nan 0.000 0.578 278 G N -0.605 108.269 108.800 0.123 0.000 2.305 278 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.243 278 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.243 278 G C -0.030 174.971 174.900 0.167 0.000 1.288 278 G CA -0.021 45.155 45.100 0.126 0.000 0.901 278 G HN 0.399 nan 8.290 nan 0.000 0.516 279 Y N 1.783 122.085 120.300 0.003 0.000 3.305 279 Y HA -0.327 4.222 4.550 -0.002 0.000 0.212 279 Y C 1.320 177.199 175.900 -0.034 0.000 1.248 279 Y CA 0.644 58.726 58.100 -0.030 0.000 1.359 279 Y CB -1.899 36.512 38.460 -0.081 0.000 1.407 279 Y HN 1.132 nan 8.280 nan 0.000 0.572 280 S N -1.517 114.266 115.700 0.138 0.000 3.533 280 S HA -0.131 4.338 4.470 -0.002 0.000 0.347 280 S C 1.523 176.077 174.600 -0.076 0.000 1.101 280 S CA 1.559 59.794 58.200 0.060 0.000 1.009 280 S CB -1.660 61.563 63.200 0.038 0.000 0.916 280 S HN 2.362 nan 8.310 nan 0.000 0.496 281 G N 0.107 108.830 108.800 -0.128 0.000 2.162 281 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.260 281 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.260 281 G C 0.050 174.629 174.900 -0.536 0.000 0.976 281 G CA 0.567 45.507 45.100 -0.266 0.000 0.655 281 G HN 0.683 nan 8.290 nan 0.000 0.533 282 Q N 0.011 119.389 119.800 -0.704 0.000 2.414 282 Q HA 0.243 4.582 4.340 -0.002 0.000 0.286 282 Q C 0.814 176.149 176.000 -1.109 0.000 0.941 282 Q CA 0.102 55.083 55.803 -1.369 0.000 0.951 282 Q CB 0.197 28.264 28.738 -1.120 0.000 1.188 282 Q HN 0.448 nan 8.270 nan 0.000 0.418 283 R N -0.652 119.450 120.500 -0.663 0.000 2.534 283 R HA 0.244 4.583 4.340 -0.002 0.000 0.301 283 R C 0.440 176.742 176.300 0.002 0.000 0.961 283 R CA -0.458 55.560 56.100 -0.137 0.000 0.871 283 R CB 1.289 31.591 30.300 0.004 0.000 1.170 283 R HN 0.312 nan 8.270 nan 0.000 0.446 284 C N 0.150 119.570 119.300 0.200 0.000 2.453 284 C HA -0.040 4.419 4.460 -0.002 0.000 0.277 284 C C 1.564 176.629 174.990 0.125 0.000 1.262 284 C CA 0.398 59.556 59.018 0.233 0.000 1.718 284 C CB -0.432 27.436 27.740 0.213 0.000 2.031 284 C HN 0.674 nan 8.230 nan 0.000 0.480 285 T N 1.074 115.686 114.554 0.098 0.000 2.811 285 T HA 0.614 4.963 4.350 -0.002 0.000 0.309 285 T C -0.567 174.147 174.700 0.023 0.000 1.005 285 T CA 0.446 62.602 62.100 0.093 0.000 0.955 285 T CB -0.269 68.688 68.868 0.148 0.000 0.970 285 T HN 0.697 nan 8.240 nan 0.000 0.496 286 A N 4.075 126.899 122.820 0.007 0.000 2.590 286 A HA 0.541 4.860 4.320 -0.002 0.000 0.296 286 A C -0.738 176.823 177.584 -0.038 0.000 1.050 286 A CA -0.783 51.235 52.037 -0.031 0.000 0.697 286 A CB 0.960 19.922 19.000 -0.064 0.000 1.277 286 A HN 0.610 nan 8.150 nan 0.000 0.411 287 V N 2.960 122.848 119.914 -0.043 0.000 2.420 287 V HA 0.043 4.162 4.120 -0.002 0.000 0.274 287 V C 1.023 177.062 176.094 -0.092 0.000 1.003 287 V CA 1.015 63.293 62.300 -0.038 0.000 1.092 287 V CB -0.067 31.744 31.823 -0.021 0.000 1.002 287 V HN 0.860 nan 8.190 nan 0.000 0.473 288 K N 4.853 125.212 120.400 -0.069 0.000 2.374 288 K HA 0.255 4.574 4.320 -0.002 0.000 0.202 288 K C 0.348 176.898 176.600 -0.082 0.000 1.040 288 K CA -0.126 56.108 56.287 -0.089 0.000 1.085 288 K CB 0.601 33.066 32.500 -0.059 0.000 0.873 288 K HN 0.803 nan 8.250 nan 0.000 0.539 289 R N -0.795 119.664 120.500 -0.067 0.000 2.563 289 R HA 0.311 4.650 4.340 -0.002 0.000 0.262 289 R C -1.387 174.885 176.300 -0.047 0.000 1.128 289 R CA -0.751 55.303 56.100 -0.077 0.000 0.969 289 R CB 0.951 31.179 30.300 -0.120 0.000 1.251 289 R HN -0.248 nan 8.270 nan 0.000 0.442 290 V N 4.377 124.266 119.914 -0.042 0.000 2.398 290 V HA 0.401 4.520 4.120 -0.002 0.000 0.286 290 V C -0.103 175.978 176.094 -0.022 0.000 1.026 290 V CA -0.704 61.586 62.300 -0.017 0.000 0.868 290 V CB 1.475 33.286 31.823 -0.020 0.000 0.982 290 V HN 0.580 nan 8.190 nan 0.000 0.443 291 L N 6.084 127.306 121.223 -0.002 0.000 2.301 291 L HA 0.615 4.954 4.340 -0.002 0.000 0.278 291 L C -0.496 176.384 176.870 0.016 0.000 1.022 291 L CA -0.435 54.403 54.840 -0.004 0.000 0.854 291 L CB 1.516 43.573 42.059 -0.003 0.000 1.226 291 L HN 0.460 nan 8.230 nan 0.000 0.429 292 V N 4.850 124.769 119.914 0.009 0.000 2.555 292 V HA 0.466 4.585 4.120 -0.002 0.000 0.302 292 V C 0.326 176.429 176.094 0.015 0.000 1.038 292 V CA -0.684 61.625 62.300 0.015 0.000 0.887 292 V CB 2.087 33.911 31.823 0.002 0.000 0.991 292 V HN 0.597 nan 8.190 nan 0.000 0.434 293 M N 3.951 123.563 119.600 0.021 0.000 2.284 293 M HA 0.082 4.561 4.480 -0.002 0.000 0.351 293 M C 1.269 177.578 176.300 0.015 0.000 1.443 293 M CA 0.501 55.813 55.300 0.020 0.000 1.031 293 M CB 0.205 32.820 32.600 0.025 0.000 1.893 293 M HN 0.959 nan 8.290 nan 0.000 0.456 294 E N 2.934 123.143 120.200 0.013 0.000 2.095 294 E HA -0.240 4.109 4.350 -0.002 0.000 0.212 294 E C 1.723 178.329 176.600 0.010 0.000 1.044 294 E CA 2.889 59.296 56.400 0.011 0.000 0.857 294 E CB -0.060 29.647 29.700 0.012 0.000 0.764 294 E HN 0.813 nan 8.360 nan 0.000 0.462 295 S N -0.595 115.112 115.700 0.012 0.000 2.389 295 S HA -0.253 4.216 4.470 -0.002 0.000 0.231 295 S C 1.998 176.604 174.600 0.010 0.000 1.052 295 S CA 2.116 60.323 58.200 0.011 0.000 1.053 295 S CB -1.066 62.142 63.200 0.014 0.000 0.886 295 S HN 0.390 nan 8.310 nan 0.000 0.456 296 V N -1.675 118.245 119.914 0.010 0.000 3.621 296 V HA 0.712 4.831 4.120 -0.002 0.000 0.285 296 V C 2.238 178.332 176.094 -0.000 0.000 1.346 296 V CA 0.128 62.431 62.300 0.006 0.000 1.104 296 V CB -0.954 30.875 31.823 0.010 0.000 0.913 296 V HN 0.522 nan 8.190 nan 0.000 0.432 297 A N 1.200 124.021 122.820 0.001 0.000 1.883 297 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 297 A C 1.891 179.472 177.584 -0.005 0.000 1.186 297 A CA 2.331 54.367 52.037 -0.002 0.000 0.624 297 A CB -0.775 18.226 19.000 0.002 0.000 0.822 297 A HN 0.519 nan 8.150 nan 0.000 0.444 298 D N -0.755 119.644 120.400 -0.003 0.000 2.104 298 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 298 D C 1.915 178.210 176.300 -0.009 0.000 0.994 298 D CA 1.627 55.624 54.000 -0.005 0.000 0.830 298 D CB -0.332 40.467 40.800 -0.002 0.000 0.959 298 D HN 0.741 nan 8.370 nan 0.000 0.452 299 E N -0.202 119.993 120.200 -0.009 0.000 2.028 299 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 299 E C 2.151 178.740 176.600 -0.019 0.000 0.988 299 E CA 0.423 56.816 56.400 -0.012 0.000 0.799 299 E CB -0.146 29.550 29.700 -0.008 0.000 0.755 299 E HN 0.085 nan 8.360 nan 0.000 0.447 300 L N 0.653 121.862 121.223 -0.024 0.000 2.013 300 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 300 L C 2.295 179.144 176.870 -0.034 0.000 1.073 300 L CA 1.510 56.327 54.840 -0.038 0.000 0.753 300 L CB -0.522 41.508 42.059 -0.048 0.000 0.890 300 L HN 0.077 nan 8.230 nan 0.000 0.432 301 V N -0.269 119.631 119.914 -0.023 0.000 2.343 301 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 301 V C 2.654 178.736 176.094 -0.021 0.000 1.051 301 V CA 1.840 64.129 62.300 -0.017 0.000 1.036 301 V CB -0.676 31.141 31.823 -0.011 0.000 0.654 301 V HN 0.586 nan 8.190 nan 0.000 0.451 302 E N 0.817 121.004 120.200 -0.022 0.000 2.085 302 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 302 E C 2.132 178.716 176.600 -0.027 0.000 0.994 302 E CA 1.714 58.100 56.400 -0.024 0.000 0.801 302 E CB -0.280 29.408 29.700 -0.020 0.000 0.743 302 E HN 0.557 nan 8.360 nan 0.000 0.453 303 K N -0.093 120.290 120.400 -0.027 0.000 2.026 303 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 303 K C 2.316 178.898 176.600 -0.031 0.000 1.048 303 K CA 1.696 57.965 56.287 -0.030 0.000 0.929 303 K CB -0.300 32.181 32.500 -0.033 0.000 0.713 303 K HN 0.220 nan 8.250 nan 0.000 0.439 304 I N 0.662 121.215 120.570 -0.027 0.000 2.286 304 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 304 I C 2.681 178.784 176.117 -0.024 0.000 1.115 304 I CA 0.994 62.286 61.300 -0.012 0.000 1.392 304 I CB -0.255 37.751 38.000 0.009 0.000 1.065 304 I HN 0.179 nan 8.210 nan 0.000 0.418 305 R N 1.174 121.655 120.500 -0.033 0.000 2.083 305 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 305 R C 2.169 178.428 176.300 -0.069 0.000 1.137 305 R CA 1.876 57.944 56.100 -0.053 0.000 0.951 305 R CB -0.118 30.152 30.300 -0.049 0.000 0.851 305 R HN 0.427 nan 8.270 nan 0.000 0.434 306 E N 0.055 120.222 120.200 -0.055 0.000 2.077 306 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 306 E C 2.016 178.576 176.600 -0.066 0.000 0.989 306 E CA 1.299 57.665 56.400 -0.056 0.000 0.800 306 E CB 0.042 29.718 29.700 -0.041 0.000 0.746 306 E HN 0.335 nan 8.360 nan 0.000 0.452 307 K N 0.492 120.855 120.400 -0.062 0.000 2.148 307 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 307 K C 2.153 178.682 176.600 -0.119 0.000 1.050 307 K CA 0.725 56.973 56.287 -0.066 0.000 0.942 307 K CB 0.027 32.504 32.500 -0.039 0.000 0.724 307 K HN -0.036 nan 8.250 nan 0.000 0.446 308 V N 1.919 121.734 119.914 -0.164 0.000 2.295 308 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 308 V C 2.113 178.056 176.094 -0.251 0.000 1.049 308 V CA 1.630 63.740 62.300 -0.316 0.000 1.024 308 V CB -0.394 31.231 31.823 -0.330 0.000 0.648 308 V HN 0.289 nan 8.190 nan 0.000 0.447 309 L N 0.155 121.279 121.223 -0.165 0.000 2.353 309 L HA -0.117 4.222 4.340 -0.002 0.000 0.220 309 L C 2.346 179.154 176.870 -0.103 0.000 1.133 309 L CA 1.210 55.975 54.840 -0.125 0.000 0.798 309 L CB -0.606 41.398 42.059 -0.092 0.000 0.922 309 L HN 0.367 nan 8.230 nan 0.000 0.445 310 A N -0.503 122.257 122.820 -0.099 0.000 2.251 310 A HA 0.205 4.524 4.320 -0.002 0.000 0.209 310 A C 1.023 178.563 177.584 -0.074 0.000 1.187 310 A CA -0.158 51.836 52.037 -0.072 0.000 0.823 310 A CB -0.204 18.762 19.000 -0.056 0.000 0.846 310 A HN 0.221 nan 8.150 nan 0.000 0.486 311 L N 1.652 122.808 121.223 -0.111 0.000 2.456 311 L HA 0.180 4.519 4.340 -0.002 0.000 0.272 311 L C 0.938 177.767 176.870 -0.068 0.000 1.189 311 L CA -0.262 54.518 54.840 -0.100 0.000 0.846 311 L CB 0.779 42.732 42.059 -0.176 0.000 1.111 311 L HN 0.367 nan 8.230 nan 0.000 0.475 312 T N 0.845 115.377 114.554 -0.037 0.000 2.889 312 T HA 0.646 4.995 4.350 -0.002 0.000 0.291 312 T C -0.305 174.388 174.700 -0.012 0.000 0.995 312 T CA -0.612 61.475 62.100 -0.021 0.000 1.092 312 T CB 1.057 69.921 68.868 -0.006 0.000 0.954 312 T HN 0.338 nan 8.240 nan 0.000 0.506 313 I N 1.896 122.461 120.570 -0.009 0.000 2.466 313 I HA 0.714 4.883 4.170 -0.002 0.000 0.289 313 I C 0.697 176.821 176.117 0.011 0.000 1.026 313 I CA -0.583 60.718 61.300 0.002 0.000 1.078 313 I CB 1.738 39.733 38.000 -0.009 0.000 1.249 313 I HN 1.074 nan 8.210 nan 0.000 0.429 314 G N 4.713 113.528 108.800 0.024 0.000 2.393 314 G HA2 0.186 4.145 3.960 -0.002 0.000 0.264 314 G HA3 0.186 4.145 3.960 -0.002 0.000 0.264 314 G C -1.716 173.206 174.900 0.037 0.000 1.221 314 G CA -0.814 44.301 45.100 0.025 0.000 0.912 314 G HN 0.548 nan 8.290 nan 0.000 0.483 315 N N 1.687 120.408 118.700 0.034 0.000 2.495 315 N HA 0.414 5.153 4.740 -0.002 0.000 0.280 315 N C -1.537 174.003 175.510 0.049 0.000 1.168 315 N CA -1.596 51.479 53.050 0.042 0.000 0.978 315 N CB 2.473 40.980 38.487 0.032 0.000 1.191 315 N HN 0.209 nan 8.380 nan 0.000 0.497 316 P HA -0.235 nan 4.420 nan 0.000 0.218 316 P C 0.720 178.066 177.300 0.078 0.000 1.148 316 P CA 1.477 64.619 63.100 0.069 0.000 0.822 316 P CB 0.150 31.896 31.700 0.076 0.000 0.784 317 E N -0.076 120.155 120.200 0.052 0.000 2.418 317 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 317 E C 0.650 177.258 176.600 0.013 0.000 1.026 317 E CA 0.841 57.254 56.400 0.021 0.000 0.862 317 E CB -0.681 29.009 29.700 -0.018 0.000 0.799 317 E HN 0.269 nan 8.360 nan 0.000 0.518 318 D N 1.308 121.724 120.400 0.027 0.000 2.369 318 D HA 0.012 4.651 4.640 -0.002 0.000 0.211 318 D C -0.286 176.036 176.300 0.036 0.000 1.077 318 D CA 0.074 54.087 54.000 0.021 0.000 0.842 318 D CB 0.180 40.989 40.800 0.015 0.000 0.947 318 D HN 0.050 nan 8.370 nan 0.000 0.509 319 D N 0.469 120.901 120.400 0.055 0.000 2.870 319 D HA -0.159 4.480 4.640 -0.002 0.000 0.228 319 D C 0.257 176.579 176.300 0.037 0.000 1.147 319 D CA 0.699 54.731 54.000 0.054 0.000 0.757 319 D CB -1.420 39.416 40.800 0.060 0.000 1.091 319 D HN 0.287 nan 8.370 nan 0.000 0.429 320 A N 0.274 123.117 122.820 0.038 0.000 2.466 320 A HA 0.088 4.407 4.320 -0.002 0.000 0.238 320 A C 1.401 179.010 177.584 0.042 0.000 1.074 320 A CA 0.292 52.348 52.037 0.033 0.000 0.774 320 A CB 0.518 19.539 19.000 0.034 0.000 1.015 320 A HN 0.036 nan 8.150 nan 0.000 0.498 321 D N -0.026 120.395 120.400 0.035 0.000 2.117 321 D HA -0.034 4.605 4.640 -0.002 0.000 0.198 321 D C 0.402 176.751 176.300 0.081 0.000 0.982 321 D CA 1.335 55.365 54.000 0.051 0.000 0.828 321 D CB -0.000 40.817 40.800 0.029 0.000 0.967 321 D HN 0.365 nan 8.370 nan 0.000 0.464 322 I N 1.882 122.490 120.570 0.064 0.000 2.355 322 I HA 0.154 4.323 4.170 -0.002 0.000 0.288 322 I C 0.655 176.820 176.117 0.080 0.000 0.999 322 I CA -0.235 61.114 61.300 0.081 0.000 1.163 322 I CB 1.018 39.048 38.000 0.050 0.000 1.316 322 I HN -0.157 nan 8.210 nan 0.000 0.454 323 T N 4.150 118.770 114.554 0.110 0.000 2.927 323 T HA 0.671 5.020 4.350 -0.002 0.000 0.286 323 T C -2.859 171.901 174.700 0.100 0.000 1.040 323 T CA -2.401 59.763 62.100 0.107 0.000 1.010 323 T CB 1.760 70.713 68.868 0.142 0.000 1.177 323 T HN 0.139 nan 8.240 nan 0.000 0.546 324 P HA 0.230 nan 4.420 nan 0.000 0.268 324 P C -0.066 177.280 177.300 0.078 0.000 1.204 324 P CA -0.355 62.789 63.100 0.073 0.000 0.768 324 P CB 0.266 32.005 31.700 0.064 0.000 0.842 325 L N 3.172 124.427 121.223 0.053 0.000 2.473 325 L HA -0.001 4.338 4.340 -0.002 0.000 0.265 325 L C 2.063 178.947 176.870 0.024 0.000 1.243 325 L CA -0.254 54.608 54.840 0.036 0.000 0.822 325 L CB -0.110 41.973 42.059 0.040 0.000 1.101 325 L HN 0.367 nan 8.230 nan 0.000 0.507 326 I N 0.257 120.814 120.570 -0.022 0.000 2.194 326 I HA -0.231 3.938 4.170 -0.002 0.000 0.246 326 I C 0.592 176.639 176.117 -0.115 0.000 1.093 326 I CA 1.707 62.930 61.300 -0.129 0.000 1.355 326 I CB -0.296 37.351 38.000 -0.589 0.000 1.046 326 I HN 0.904 nan 8.210 nan 0.000 0.413 327 D N -4.351 115.993 120.400 -0.093 0.000 2.665 327 D HA 0.184 4.823 4.640 -0.002 0.000 0.287 327 D C 0.557 176.844 176.300 -0.022 0.000 1.266 327 D CA -0.100 53.865 54.000 -0.059 0.000 0.830 327 D CB 0.301 41.049 40.800 -0.087 0.000 1.356 327 D HN -0.203 nan 8.370 nan 0.000 0.437 328 T N -0.638 113.907 114.554 -0.015 0.000 2.821 328 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 328 T C 1.512 176.222 174.700 0.016 0.000 1.046 328 T CA 1.583 63.684 62.100 0.002 0.000 1.139 328 T CB -0.190 68.675 68.868 -0.005 0.000 0.871 328 T HN 0.460 nan 8.240 nan 0.000 0.454 329 K N 0.890 121.292 120.400 0.004 0.000 2.063 329 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 329 K C 2.501 179.135 176.600 0.056 0.000 1.048 329 K CA 1.365 57.662 56.287 0.018 0.000 0.928 329 K CB -0.107 32.386 32.500 -0.011 0.000 0.713 329 K HN 0.176 nan 8.250 nan 0.000 0.442 330 S N 0.371 116.096 115.700 0.043 0.000 2.368 330 S HA -0.088 4.381 4.470 -0.002 0.000 0.224 330 S C 1.982 176.677 174.600 0.157 0.000 1.029 330 S CA 1.019 59.284 58.200 0.109 0.000 0.988 330 S CB -0.154 63.087 63.200 0.068 0.000 0.838 330 S HN 0.504 nan 8.310 nan 0.000 0.462 331 A N 2.142 125.018 122.820 0.093 0.000 1.902 331 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 331 A C 1.770 179.405 177.584 0.086 0.000 1.181 331 A CA 1.738 53.824 52.037 0.082 0.000 0.623 331 A CB -0.659 18.372 19.000 0.052 0.000 0.818 331 A HN 0.348 nan 8.150 nan 0.000 0.443 332 D N -1.736 118.718 120.400 0.091 0.000 2.144 332 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 332 D C 1.661 178.032 176.300 0.117 0.000 0.984 332 D CA 1.497 55.549 54.000 0.086 0.000 0.834 332 D CB -0.460 40.387 40.800 0.078 0.000 0.955 332 D HN 0.685 nan 8.370 nan 0.000 0.465 333 Y N 1.365 121.683 120.300 0.030 0.000 2.145 333 Y HA -0.229 4.319 4.550 -0.002 0.000 0.286 333 Y C 2.211 178.138 175.900 0.045 0.000 1.145 333 Y CA 1.176 59.298 58.100 0.037 0.000 1.148 333 Y CB -0.066 38.419 38.460 0.042 0.000 0.981 333 Y HN -0.213 nan 8.280 nan 0.000 0.507 334 V N 0.703 120.611 119.914 -0.010 0.000 2.407 334 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 334 V C 2.224 178.272 176.094 -0.076 0.000 1.055 334 V CA 2.254 64.505 62.300 -0.081 0.000 1.049 334 V CB -0.740 31.115 31.823 0.053 0.000 0.662 334 V HN 0.486 nan 8.190 nan 0.000 0.455 335 E N 0.544 120.733 120.200 -0.018 0.000 2.150 335 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 335 E C 2.247 178.828 176.600 -0.032 0.000 0.985 335 E CA 1.144 57.544 56.400 -0.000 0.000 0.814 335 E CB -0.347 29.368 29.700 0.025 0.000 0.752 335 E HN 0.572 nan 8.360 nan 0.000 0.466 336 G N 0.889 109.648 108.800 -0.068 0.000 2.408 336 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 336 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 336 G C 1.514 176.332 174.900 -0.136 0.000 1.150 336 G CA 0.417 45.471 45.100 -0.078 0.000 0.776 336 G HN 0.198 nan 8.290 nan 0.000 0.542 337 L N 0.047 121.130 121.223 -0.233 0.000 2.156 337 L HA 0.092 4.431 4.340 -0.002 0.000 0.208 337 L C 2.742 179.481 176.870 -0.218 0.000 1.095 337 L CA 0.451 55.141 54.840 -0.251 0.000 0.770 337 L CB -0.239 41.623 42.059 -0.329 0.000 0.914 337 L HN 0.193 nan 8.230 nan 0.000 0.439 338 I N -0.248 120.244 120.570 -0.130 0.000 2.286 338 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 338 I C 2.112 178.213 176.117 -0.027 0.000 1.104 338 I CA 0.873 62.144 61.300 -0.049 0.000 1.397 338 I CB -0.345 37.733 38.000 0.130 0.000 1.072 338 I HN 0.323 nan 8.210 nan 0.000 0.417 339 N N 0.735 119.425 118.700 -0.016 0.000 2.188 339 N HA -0.221 4.518 4.740 -0.002 0.000 0.184 339 N C 1.579 177.069 175.510 -0.033 0.000 1.018 339 N CA 1.369 54.422 53.050 0.005 0.000 0.858 339 N CB -0.467 38.024 38.487 0.005 0.000 0.989 339 N HN 0.436 nan 8.380 nan 0.000 0.426 340 D N 0.708 121.058 120.400 -0.082 0.000 2.144 340 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 340 D C 1.581 177.805 176.300 -0.126 0.000 0.978 340 D CA 0.984 54.933 54.000 -0.085 0.000 0.833 340 D CB 0.275 41.023 40.800 -0.087 0.000 0.961 340 D HN 0.172 nan 8.370 nan 0.000 0.470 341 A N 1.084 123.745 122.820 -0.266 0.000 1.872 341 A HA -0.177 4.142 4.320 -0.002 0.000 0.214 341 A C 2.158 179.651 177.584 -0.153 0.000 1.187 341 A CA 1.374 53.173 52.037 -0.397 0.000 0.614 341 A CB -0.898 17.456 19.000 -1.077 0.000 0.826 341 A HN 0.368 nan 8.150 nan 0.000 0.442 342 N N -0.279 118.426 118.700 0.009 0.000 2.069 342 N HA -0.196 4.543 4.740 -0.002 0.000 0.191 342 N C 0.875 176.445 175.510 0.099 0.000 1.031 342 N CA 1.629 54.819 53.050 0.233 0.000 0.852 342 N CB -0.218 38.426 38.487 0.262 0.000 1.018 342 N HN 0.341 nan 8.380 nan 0.000 0.423 343 D N 0.517 120.945 120.400 0.046 0.000 2.263 343 D HA -0.086 4.553 4.640 -0.002 0.000 0.208 343 D C 0.960 177.273 176.300 0.022 0.000 0.971 343 D CA 1.016 55.034 54.000 0.030 0.000 0.867 343 D CB -0.009 40.800 40.800 0.015 0.000 0.929 343 D HN 0.361 nan 8.370 nan 0.000 0.492 344 K N -0.678 119.729 120.400 0.011 0.000 2.387 344 K HA 0.243 4.562 4.320 -0.002 0.000 0.198 344 K C 0.876 177.491 176.600 0.025 0.000 1.022 344 K CA 0.283 56.576 56.287 0.010 0.000 1.128 344 K CB 1.033 33.529 32.500 -0.007 0.000 0.853 344 K HN 0.081 nan 8.250 nan 0.000 0.523 345 G N 1.112 109.939 108.800 0.045 0.000 2.131 345 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.223 345 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.223 345 G C 0.147 175.095 174.900 0.080 0.000 0.990 345 G CA -0.034 45.100 45.100 0.057 0.000 0.671 345 G HN 0.413 nan 8.290 nan 0.000 0.521 346 A N -0.000 122.890 122.820 0.118 0.000 2.386 346 A HA 0.679 4.998 4.320 -0.002 0.000 0.248 346 A C 0.787 178.512 177.584 0.235 0.000 1.082 346 A CA 0.940 53.089 52.037 0.187 0.000 0.789 346 A CB 0.397 19.533 19.000 0.227 0.000 1.025 346 A HN 0.797 nan 8.150 nan 0.000 0.490 347 T N 2.385 117.041 114.554 0.169 0.000 2.739 347 T HA 0.447 4.796 4.350 -0.002 0.000 0.298 347 T C 0.393 175.075 174.700 -0.031 0.000 0.929 347 T CA 0.457 62.597 62.100 0.068 0.000 1.014 347 T CB 0.221 69.108 68.868 0.031 0.000 0.914 347 T HN 0.901 nan 8.240 nan 0.000 0.509 348 A N 4.200 126.920 122.820 -0.166 0.000 2.347 348 A HA 0.426 4.745 4.320 -0.002 0.000 0.287 348 A C 0.995 178.406 177.584 -0.289 0.000 1.199 348 A CA -0.448 51.285 52.037 -0.508 0.000 0.851 348 A CB -0.143 18.517 19.000 -0.566 0.000 1.118 348 A HN 0.972 nan 8.150 nan 0.000 0.525 349 L N 2.355 123.416 121.223 -0.269 0.000 2.611 349 L HA 0.152 4.491 4.340 -0.002 0.000 0.229 349 L C 0.033 176.809 176.870 -0.158 0.000 1.137 349 L CA 0.339 55.084 54.840 -0.159 0.000 0.901 349 L CB -0.218 41.777 42.059 -0.106 0.000 1.098 349 L HN 0.697 nan 8.230 nan 0.000 0.456 350 T N -1.107 113.321 114.554 -0.210 0.000 2.916 350 T HA 0.215 4.564 4.350 -0.002 0.000 0.305 350 T C -0.491 174.112 174.700 -0.162 0.000 1.119 350 T CA -0.814 61.188 62.100 -0.164 0.000 1.008 350 T CB 2.341 71.116 68.868 -0.155 0.000 1.129 350 T HN 0.169 nan 8.240 nan 0.000 0.480 351 E N 2.123 122.259 120.200 -0.107 0.000 2.422 351 E HA 0.265 4.614 4.350 -0.002 0.000 0.260 351 E C -0.815 175.745 176.600 -0.065 0.000 1.108 351 E CA -0.383 55.969 56.400 -0.079 0.000 0.943 351 E CB 0.578 30.246 29.700 -0.053 0.000 0.961 351 E HN 0.541 nan 8.360 nan 0.000 0.443 352 I N 1.923 122.471 120.570 -0.036 0.000 2.312 352 I HA 0.275 4.444 4.170 -0.002 0.000 0.290 352 I C 0.066 176.188 176.117 0.007 0.000 1.008 352 I CA -0.475 60.825 61.300 0.001 0.000 1.226 352 I CB 0.840 38.859 38.000 0.032 0.000 1.371 352 I HN 0.528 nan 8.210 nan 0.000 0.468 353 K N 7.235 127.643 120.400 0.013 0.000 2.550 353 K HA 0.485 4.804 4.320 -0.002 0.000 0.252 353 K C -1.441 175.172 176.600 0.021 0.000 0.943 353 K CA -0.808 55.486 56.287 0.012 0.000 0.806 353 K CB 2.326 34.827 32.500 0.001 0.000 1.289 353 K HN 0.602 nan 8.250 nan 0.000 0.435 354 R N 3.123 123.636 120.500 0.022 0.000 2.513 354 R HA 0.238 4.577 4.340 -0.002 0.000 0.301 354 R C -1.461 174.851 176.300 0.020 0.000 0.968 354 R CA -0.465 55.650 56.100 0.025 0.000 0.872 354 R CB 1.749 32.067 30.300 0.030 0.000 1.177 354 R HN 0.719 nan 8.270 nan 0.000 0.444 355 E N 3.570 123.782 120.200 0.020 0.000 2.255 355 E HA 0.337 4.686 4.350 -0.002 0.000 0.245 355 E C 0.141 176.753 176.600 0.019 0.000 0.909 355 E CA 0.294 56.704 56.400 0.017 0.000 0.747 355 E CB 1.162 30.870 29.700 0.014 0.000 1.215 355 E HN 0.932 nan 8.360 nan 0.000 0.424 356 G N 4.631 113.441 108.800 0.017 0.000 2.557 356 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.292 356 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.292 356 G C 0.533 175.446 174.900 0.021 0.000 1.162 356 G CA 0.293 45.403 45.100 0.016 0.000 0.964 356 G HN 0.560 nan 8.290 nan 0.000 0.541 357 N N 0.419 119.134 118.700 0.024 0.000 2.235 357 N HA 0.320 5.059 4.740 -0.002 0.000 0.231 357 N C -0.137 175.395 175.510 0.037 0.000 1.177 357 N CA -0.010 53.057 53.050 0.029 0.000 0.874 357 N CB 0.676 39.178 38.487 0.025 0.000 1.097 357 N HN 0.477 nan 8.380 nan 0.000 0.518 358 L N 1.717 122.962 121.223 0.036 0.000 2.255 358 L HA 0.507 4.846 4.340 -0.002 0.000 0.289 358 L C -0.597 176.296 176.870 0.038 0.000 1.046 358 L CA -0.256 54.608 54.840 0.040 0.000 0.816 358 L CB 0.246 42.327 42.059 0.035 0.000 1.197 358 L HN -0.039 nan 8.230 nan 0.000 0.427 359 I N 4.783 125.380 120.570 0.046 0.000 2.354 359 I HA 0.276 4.445 4.170 -0.002 0.000 0.292 359 I C -0.136 176.010 176.117 0.050 0.000 0.989 359 I CA -0.545 60.785 61.300 0.050 0.000 1.188 359 I CB 1.298 39.335 38.000 0.062 0.000 1.342 359 I HN 0.561 nan 8.210 nan 0.000 0.457 360 C N 7.681 127.002 119.300 0.034 0.000 2.605 360 C HA 0.237 4.696 4.460 -0.002 0.000 0.404 360 C C -1.789 173.217 174.990 0.026 0.000 1.284 360 C CA -0.880 58.146 59.018 0.014 0.000 2.199 360 C CB -0.176 27.558 27.740 -0.010 0.000 2.647 360 C HN 0.506 nan 8.230 nan 0.000 0.604 361 P HA 0.222 nan 4.420 nan 0.000 0.264 361 P C -0.790 176.495 177.300 -0.025 0.000 1.193 361 P CA 0.589 63.677 63.100 -0.019 0.000 0.763 361 P CB 0.653 32.125 31.700 -0.381 0.000 0.810 362 I N 3.645 124.299 120.570 0.140 0.000 2.647 362 I HA 0.419 4.588 4.170 -0.002 0.000 0.295 362 I C -1.471 174.738 176.117 0.153 0.000 1.078 362 I CA -1.543 59.789 61.300 0.053 0.000 1.048 362 I CB 2.160 40.178 38.000 0.031 0.000 1.239 362 I HN 0.151 nan 8.210 nan 0.000 0.421 363 L N 7.473 128.689 121.223 -0.011 0.000 2.333 363 L HA 0.601 4.940 4.340 -0.002 0.000 0.280 363 L C -1.851 174.951 176.870 -0.114 0.000 1.004 363 L CA 0.094 54.970 54.840 0.059 0.000 0.820 363 L CB 1.338 43.424 42.059 0.045 0.000 1.247 363 L HN 0.428 nan 8.230 nan 0.000 0.416 364 F N 3.426 123.395 119.950 0.033 0.000 2.444 364 F HA 0.451 4.977 4.527 -0.001 0.000 0.342 364 F C 0.147 175.945 175.800 -0.003 0.000 1.121 364 F CA -0.345 57.660 58.000 0.008 0.000 0.997 364 F CB 1.603 40.600 39.000 -0.003 0.000 1.130 364 F HN 0.505 nan 8.300 nan 0.000 0.454 365 D N 2.301 122.790 120.400 0.149 0.000 2.326 365 D HA 0.357 4.996 4.640 -0.002 0.000 0.248 365 D C -0.408 175.947 176.300 0.092 0.000 1.001 365 D CA -0.384 53.668 54.000 0.086 0.000 0.961 365 D CB 1.006 41.827 40.800 0.036 0.000 1.183 365 D HN 0.399 nan 8.370 nan 0.000 0.502 366 K N 0.145 120.576 120.400 0.052 0.000 3.117 366 K HA -0.083 4.236 4.320 -0.002 0.000 0.269 366 K C -0.625 175.997 176.600 0.037 0.000 1.098 366 K CA 0.211 56.522 56.287 0.040 0.000 0.785 366 K CB -2.544 29.983 32.500 0.045 0.000 1.242 366 K HN 0.237 nan 8.250 nan 0.000 0.491 367 V N 1.843 121.770 119.914 0.023 0.000 2.555 367 V HA 0.147 4.266 4.120 -0.002 0.000 0.286 367 V C 1.328 177.399 176.094 -0.037 0.000 1.044 367 V CA 0.244 62.533 62.300 -0.018 0.000 1.026 367 V CB 1.356 33.146 31.823 -0.056 0.000 0.981 367 V HN 0.474 nan 8.190 nan 0.000 0.480 368 T N 0.132 114.669 114.554 -0.028 0.000 2.952 368 T HA 0.281 4.630 4.350 -0.002 0.000 0.286 368 T C 1.155 175.858 174.700 0.005 0.000 1.024 368 T CA 0.110 62.207 62.100 -0.004 0.000 1.029 368 T CB 1.478 70.362 68.868 0.025 0.000 1.094 368 T HN 0.790 nan 8.240 nan 0.000 0.515 369 T N -2.286 112.314 114.554 0.077 0.000 3.155 369 T HA -0.067 4.282 4.350 -0.002 0.000 0.264 369 T C 1.168 176.074 174.700 0.343 0.000 1.160 369 T CA 1.143 63.403 62.100 0.266 0.000 1.075 369 T CB -0.571 68.555 68.868 0.431 0.000 0.921 369 T HN 0.717 nan 8.240 nan 0.000 0.533 370 D N 0.470 120.970 120.400 0.166 0.000 2.323 370 D HA 0.073 4.712 4.640 -0.002 0.000 0.209 370 D C 0.569 176.935 176.300 0.110 0.000 0.973 370 D CA 0.297 54.373 54.000 0.126 0.000 0.874 370 D CB -0.245 40.597 40.800 0.071 0.000 0.930 370 D HN 0.465 nan 8.370 nan 0.000 0.521 371 M N -0.058 119.594 119.600 0.086 0.000 2.277 371 M HA 0.349 4.828 4.480 -0.002 0.000 0.350 371 M C 1.362 177.711 176.300 0.082 0.000 1.180 371 M CA -0.545 54.772 55.300 0.029 0.000 1.103 371 M CB 1.832 34.395 32.600 -0.063 0.000 1.577 371 M HN -0.248 nan 8.290 nan 0.000 0.459 372 R N 0.674 121.206 120.500 0.054 0.000 2.081 372 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 372 R C 1.877 178.207 176.300 0.050 0.000 1.131 372 R CA 1.166 57.326 56.100 0.101 0.000 0.960 372 R CB -0.458 29.863 30.300 0.036 0.000 0.856 372 R HN 0.535 nan 8.270 nan 0.000 0.436 373 L N 1.014 122.189 121.223 -0.080 0.000 2.189 373 L HA -0.168 4.171 4.340 -0.002 0.000 0.214 373 L C 2.047 178.828 176.870 -0.148 0.000 1.097 373 L CA 1.775 56.535 54.840 -0.133 0.000 0.764 373 L CB -0.486 41.425 42.059 -0.246 0.000 0.900 373 L HN 0.162 nan 8.230 nan 0.000 0.436 374 A N -2.296 120.388 122.820 -0.227 0.000 2.119 374 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 374 A C 1.556 178.692 177.584 -0.747 0.000 1.153 374 A CA 1.536 53.245 52.037 -0.547 0.000 0.692 374 A CB -0.682 17.878 19.000 -0.735 0.000 0.799 374 A HN 0.701 nan 8.150 nan 0.000 0.458 375 W N -1.007 120.321 121.300 0.048 0.000 3.728 375 W HA 0.273 4.932 4.660 -0.001 0.000 0.210 375 W C 0.349 176.972 176.519 0.174 0.000 1.105 375 W CA -0.401 57.004 57.345 0.099 0.000 1.561 375 W CB 0.252 29.754 29.460 0.071 0.000 0.718 375 W HN 0.019 nan 8.180 nan 0.000 0.847 376 E N 2.212 122.629 120.200 0.361 0.000 2.373 376 E HA 0.057 4.406 4.350 -0.002 0.000 0.267 376 E C -0.220 176.550 176.600 0.283 0.000 1.032 376 E CA -0.151 56.461 56.400 0.353 0.000 0.889 376 E CB 0.862 30.755 29.700 0.321 0.000 0.984 376 E HN -0.020 nan 8.360 nan 0.000 0.425 377 E N 4.445 124.823 120.200 0.296 0.000 2.220 377 E HA 0.018 4.367 4.350 -0.002 0.000 0.272 377 E C -1.871 174.924 176.600 0.325 0.000 1.099 377 E CA -1.624 54.880 56.400 0.173 0.000 0.907 377 E CB 0.653 30.345 29.700 -0.013 0.000 1.022 377 E HN 0.237 nan 8.360 nan 0.000 0.428 378 P HA -0.041 nan 4.420 nan 0.000 0.213 378 P C -0.246 177.307 177.300 0.421 0.000 1.170 378 P CA 0.384 63.637 63.100 0.255 0.000 0.889 378 P CB 0.109 31.854 31.700 0.074 0.000 0.782 379 F N -1.104 118.899 119.950 0.088 0.000 2.975 379 F HA -0.048 4.478 4.527 -0.002 0.000 0.319 379 F C 0.445 176.282 175.800 0.061 0.000 0.976 379 F CA 0.925 58.967 58.000 0.070 0.000 1.072 379 F CB -1.439 37.633 39.000 0.119 0.000 1.165 379 F HN 0.127 nan 8.300 nan 0.000 0.758 380 G N 0.136 108.947 108.800 0.019 0.000 2.623 380 G HA2 0.603 4.562 3.960 -0.002 0.000 0.290 380 G HA3 0.603 4.562 3.960 -0.002 0.000 0.290 380 G C -3.049 171.850 174.900 -0.002 0.000 1.437 380 G CA -0.796 44.316 45.100 0.019 0.000 0.798 380 G HN -0.126 nan 8.290 nan 0.000 0.488 381 P HA 0.213 nan 4.420 nan 0.000 0.232 381 P C -0.393 177.078 177.300 0.284 0.000 1.738 381 P CA 0.128 63.355 63.100 0.211 0.000 0.948 381 P CB 0.414 32.288 31.700 0.291 0.000 1.943 382 V N 3.172 123.146 119.914 0.100 0.000 2.577 382 V HA 0.502 4.621 4.120 -0.002 0.000 0.303 382 V C -1.284 174.823 176.094 0.023 0.000 1.042 382 V CA -1.183 61.212 62.300 0.158 0.000 0.872 382 V CB 2.249 34.161 31.823 0.148 0.000 0.998 382 V HN 0.056 nan 8.190 nan 0.000 0.423 383 L N 10.154 131.437 121.223 0.099 0.000 2.349 383 L HA 0.850 5.189 4.340 -0.002 0.000 0.278 383 L C -2.672 174.262 176.870 0.107 0.000 0.996 383 L CA -1.606 53.236 54.840 0.003 0.000 0.825 383 L CB 2.546 44.552 42.059 -0.088 0.000 1.243 383 L HN 0.514 nan 8.230 nan 0.000 0.412 384 P HA 0.374 nan 4.420 nan 0.000 0.292 384 P C -1.347 175.959 177.300 0.009 0.000 1.283 384 P CA -0.473 62.651 63.100 0.041 0.000 0.835 384 P CB 2.015 33.678 31.700 -0.060 0.000 1.017 385 I N 4.321 124.910 120.570 0.032 0.000 2.389 385 I HA 0.412 4.581 4.170 -0.002 0.000 0.288 385 I C 0.444 176.555 176.117 -0.011 0.000 0.999 385 I CA -0.915 60.389 61.300 0.007 0.000 1.129 385 I CB 1.109 39.123 38.000 0.023 0.000 1.288 385 I HN 0.276 nan 8.210 nan 0.000 0.444 386 I N 6.285 126.834 120.570 -0.036 0.000 2.382 386 I HA 0.372 4.541 4.170 -0.002 0.000 0.286 386 I C 0.307 176.411 176.117 -0.023 0.000 1.002 386 I CA -0.697 60.577 61.300 -0.044 0.000 1.135 386 I CB 1.112 39.056 38.000 -0.094 0.000 1.288 386 I HN 0.379 nan 8.210 nan 0.000 0.448 387 R N 5.513 126.008 120.500 -0.009 0.000 2.390 387 R HA 0.557 4.896 4.340 -0.002 0.000 0.291 387 R C -0.423 175.879 176.300 0.004 0.000 1.070 387 R CA -0.507 55.593 56.100 0.000 0.000 1.014 387 R CB 1.433 31.737 30.300 0.006 0.000 1.007 387 R HN 0.525 nan 8.270 nan 0.000 0.466 388 V N -1.339 118.579 119.914 0.008 0.000 3.126 388 V HA 0.509 4.628 4.120 -0.002 0.000 0.314 388 V C 0.708 176.811 176.094 0.016 0.000 1.138 388 V CA -0.665 61.643 62.300 0.013 0.000 1.034 388 V CB 2.013 33.845 31.823 0.015 0.000 1.075 388 V HN 0.912 nan 8.190 nan 0.000 0.442 389 T N -1.857 112.708 114.554 0.018 0.000 3.054 389 T HA 0.449 4.798 4.350 -0.002 0.000 0.255 389 T C 0.532 175.243 174.700 0.019 0.000 1.035 389 T CA 0.503 62.614 62.100 0.018 0.000 0.941 389 T CB -0.490 68.388 68.868 0.018 0.000 1.026 389 T HN 1.687 nan 8.240 nan 0.000 0.533 390 S N -0.819 114.894 115.700 0.020 0.000 2.588 390 S HA 0.522 4.991 4.470 -0.002 0.000 0.269 390 S C 0.524 175.137 174.600 0.022 0.000 1.157 390 S CA -0.464 57.748 58.200 0.021 0.000 0.824 390 S CB 1.358 64.570 63.200 0.020 0.000 1.126 390 S HN -0.127 nan 8.310 nan 0.000 0.464 391 V N 1.354 121.281 119.914 0.021 0.000 2.515 391 V HA -0.076 4.043 4.120 -0.002 0.000 0.250 391 V C 2.408 178.514 176.094 0.019 0.000 1.058 391 V CA 2.291 64.603 62.300 0.020 0.000 1.064 391 V CB -1.197 30.637 31.823 0.018 0.000 0.675 391 V HN 0.896 nan 8.190 nan 0.000 0.461 392 E N 0.346 120.558 120.200 0.020 0.000 2.077 392 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 392 E C 2.195 178.811 176.600 0.026 0.000 0.989 392 E CA 1.544 57.957 56.400 0.021 0.000 0.800 392 E CB -0.282 29.430 29.700 0.020 0.000 0.746 392 E HN 0.751 nan 8.360 nan 0.000 0.452 393 E N 0.236 120.453 120.200 0.028 0.000 2.106 393 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 393 E C 1.930 178.551 176.600 0.036 0.000 0.984 393 E CA 1.027 57.447 56.400 0.034 0.000 0.806 393 E CB -0.106 29.612 29.700 0.031 0.000 0.750 393 E HN 0.242 nan 8.360 nan 0.000 0.458 394 A N 1.037 123.874 122.820 0.028 0.000 1.933 394 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 394 A C 2.161 179.763 177.584 0.031 0.000 1.175 394 A CA 1.210 53.262 52.037 0.025 0.000 0.628 394 A CB -0.537 18.476 19.000 0.022 0.000 0.814 394 A HN 0.355 nan 8.150 nan 0.000 0.444 395 I N -0.575 120.013 120.570 0.029 0.000 2.252 395 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 395 I C 2.524 178.668 176.117 0.046 0.000 1.102 395 I CA 1.507 62.824 61.300 0.029 0.000 1.385 395 I CB -0.443 37.569 38.000 0.019 0.000 1.064 395 I HN 0.438 nan 8.210 nan 0.000 0.414 396 E N 0.975 121.206 120.200 0.052 0.000 2.051 396 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 396 E C 2.300 178.968 176.600 0.115 0.000 0.991 396 E CA 1.383 57.824 56.400 0.069 0.000 0.799 396 E CB -0.098 29.639 29.700 0.062 0.000 0.748 396 E HN 0.470 nan 8.360 nan 0.000 0.449 397 I N 0.639 121.280 120.570 0.118 0.000 2.286 397 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 397 I C 2.669 178.892 176.117 0.177 0.000 1.115 397 I CA 0.717 62.120 61.300 0.171 0.000 1.392 397 I CB -0.233 37.807 38.000 0.066 0.000 1.065 397 I HN 0.074 nan 8.210 nan 0.000 0.418 398 S N 1.057 116.819 115.700 0.103 0.000 2.355 398 S HA -0.155 4.314 4.470 -0.002 0.000 0.222 398 S C 1.830 176.512 174.600 0.136 0.000 1.031 398 S CA 1.580 59.838 58.200 0.097 0.000 0.993 398 S CB -0.215 63.017 63.200 0.054 0.000 0.859 398 S HN 0.410 nan 8.310 nan 0.000 0.453 399 N N 1.255 120.019 118.700 0.107 0.000 2.396 399 N HA -0.042 4.697 4.740 -0.002 0.000 0.180 399 N C 1.560 177.133 175.510 0.105 0.000 1.028 399 N CA 0.754 53.857 53.050 0.088 0.000 0.893 399 N CB -0.410 38.108 38.487 0.051 0.000 0.967 399 N HN 0.347 nan 8.380 nan 0.000 0.440 400 K N 1.589 122.085 120.400 0.160 0.000 2.152 400 K HA -0.009 4.310 4.320 -0.002 0.000 0.206 400 K C 0.674 177.330 176.600 0.092 0.000 1.048 400 K CA 0.323 56.679 56.287 0.115 0.000 0.933 400 K CB -0.503 32.111 32.500 0.190 0.000 0.721 400 K HN 0.053 nan 8.250 nan 0.000 0.447 401 S N 0.887 116.788 115.700 0.336 0.000 2.573 401 S HA -0.036 4.433 4.470 -0.002 0.000 0.277 401 S C 1.027 175.674 174.600 0.078 0.000 1.346 401 S CA 0.021 58.418 58.200 0.329 0.000 1.034 401 S CB 0.484 63.949 63.200 0.442 0.000 0.879 401 S HN 0.468 nan 8.310 nan 0.000 0.528 402 E N 2.426 122.583 120.200 -0.072 0.000 2.478 402 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 402 E C -0.664 175.813 176.600 -0.205 0.000 1.045 402 E CA 0.330 56.608 56.400 -0.202 0.000 0.868 402 E CB -0.156 29.341 29.700 -0.338 0.000 0.885 402 E HN 0.702 nan 8.360 nan 0.000 0.505 403 Y N 0.363 120.714 120.300 0.086 0.000 2.352 403 Y HA 0.550 5.100 4.550 -0.001 0.000 0.326 403 Y C 1.078 177.011 175.900 0.056 0.000 1.166 403 Y CA -0.256 57.887 58.100 0.071 0.000 1.182 403 Y CB 2.157 40.673 38.460 0.093 0.000 1.216 403 Y HN 0.014 nan 8.280 nan 0.000 0.474 404 G N 2.516 111.437 108.800 0.201 0.000 4.677 404 G HA2 0.253 4.212 3.960 -0.002 0.000 0.225 404 G HA3 0.253 4.212 3.960 -0.002 0.000 0.225 404 G C -0.215 174.711 174.900 0.045 0.000 0.876 404 G CA -0.191 44.968 45.100 0.099 0.000 0.652 404 G HN 0.579 nan 8.290 nan 0.000 0.481 405 L N -0.110 121.145 121.223 0.052 0.000 2.051 405 L HA 0.467 4.806 4.340 -0.002 0.000 0.202 405 L C 1.187 178.047 176.870 -0.016 0.000 1.097 405 L CA 1.823 56.656 54.840 -0.012 0.000 0.762 405 L CB -0.248 41.830 42.059 0.031 0.000 0.913 405 L HN 0.389 nan 8.230 nan 0.000 0.447 406 Q N -2.134 117.689 119.800 0.039 0.000 2.605 406 Q HA 0.723 5.062 4.340 -0.002 0.000 0.296 406 Q C -1.606 174.425 176.000 0.052 0.000 1.056 406 Q CA -0.659 55.179 55.803 0.059 0.000 0.778 406 Q CB 2.358 31.180 28.738 0.141 0.000 1.497 406 Q HN 0.312 nan 8.270 nan 0.000 0.443 407 A N 0.411 123.261 122.820 0.050 0.000 2.594 407 A HA 0.760 5.079 4.320 -0.002 0.000 0.295 407 A C -1.433 176.153 177.584 0.002 0.000 1.071 407 A CA -0.534 51.516 52.037 0.022 0.000 0.685 407 A CB 2.041 21.035 19.000 -0.009 0.000 1.285 407 A HN 0.451 nan 8.150 nan 0.000 0.405 408 S N 0.279 115.966 115.700 -0.021 0.000 2.513 408 S HA 0.747 5.216 4.470 -0.002 0.000 0.299 408 S C -0.776 173.694 174.600 -0.218 0.000 1.087 408 S CA -0.321 57.789 58.200 -0.149 0.000 1.012 408 S CB 1.015 64.167 63.200 -0.081 0.000 1.044 408 S HN 0.517 nan 8.310 nan 0.000 0.485 409 I N 2.833 123.151 120.570 -0.420 0.000 2.439 409 I HA 0.391 4.560 4.170 -0.002 0.000 0.285 409 I C -1.493 174.337 176.117 -0.480 0.000 1.021 409 I CA -0.454 60.665 61.300 -0.302 0.000 1.091 409 I CB 1.158 39.012 38.000 -0.244 0.000 1.242 409 I HN 0.486 nan 8.210 nan 0.000 0.439 410 F N 4.536 124.473 119.950 -0.020 0.000 2.361 410 F HA 0.641 5.167 4.527 -0.002 0.000 0.364 410 F C 0.529 176.334 175.800 0.007 0.000 1.120 410 F CA -0.370 57.631 58.000 0.001 0.000 1.102 410 F CB 1.698 40.705 39.000 0.011 0.000 1.183 410 F HN 0.386 nan 8.300 nan 0.000 0.476 411 T N 1.350 115.974 114.554 0.117 0.000 2.722 411 T HA 0.215 4.564 4.350 -0.002 0.000 0.314 411 T C -0.330 174.445 174.700 0.125 0.000 1.675 411 T CA -0.751 61.410 62.100 0.103 0.000 1.003 411 T CB 1.166 70.067 68.868 0.054 0.000 1.602 411 T HN 0.426 nan 8.240 nan 0.000 0.496 412 N N 1.141 119.920 118.700 0.132 0.000 2.236 412 N HA 0.141 4.880 4.740 -0.002 0.000 0.196 412 N C -0.588 175.037 175.510 0.192 0.000 1.114 412 N CA 0.008 53.158 53.050 0.166 0.000 0.859 412 N CB 0.419 38.977 38.487 0.119 0.000 0.982 412 N HN 0.581 nan 8.380 nan 0.000 0.493 413 D N 0.207 120.701 120.400 0.156 0.000 2.500 413 D HA 0.106 4.745 4.640 -0.002 0.000 0.219 413 D C 0.691 177.108 176.300 0.197 0.000 1.137 413 D CA -0.569 53.524 54.000 0.156 0.000 0.946 413 D CB -0.050 40.806 40.800 0.095 0.000 1.022 413 D HN -0.140 nan 8.370 nan 0.000 0.518 414 F N 3.214 123.210 119.950 0.078 0.000 2.069 414 F HA -0.032 4.494 4.527 -0.002 0.000 0.298 414 F C -0.681 175.237 175.800 0.196 0.000 1.113 414 F CA 0.806 58.887 58.000 0.135 0.000 1.214 414 F CB -1.083 38.002 39.000 0.142 0.000 0.978 414 F HN 0.396 nan 8.300 nan 0.000 0.474 415 P HA -0.206 nan 4.420 nan 0.000 0.216 415 P C 1.509 178.901 177.300 0.153 0.000 1.150 415 P CA 1.785 64.999 63.100 0.190 0.000 0.843 415 P CB -0.157 31.608 31.700 0.109 0.000 0.787 416 R N -0.368 120.198 120.500 0.109 0.000 2.115 416 R HA -0.022 4.317 4.340 -0.002 0.000 0.226 416 R C 2.041 178.357 176.300 0.027 0.000 1.100 416 R CA 1.302 57.440 56.100 0.062 0.000 0.980 416 R CB -0.650 29.679 30.300 0.049 0.000 0.875 416 R HN 0.064 nan 8.270 nan 0.000 0.445 417 A N 0.194 123.006 122.820 -0.013 0.000 1.898 417 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 417 A C 1.883 179.366 177.584 -0.169 0.000 1.181 417 A CA 0.996 52.941 52.037 -0.153 0.000 0.620 417 A CB -0.638 18.150 19.000 -0.353 0.000 0.819 417 A HN 0.370 nan 8.150 nan 0.000 0.442 418 F N 0.415 120.271 119.950 -0.156 0.000 2.134 418 F HA -0.036 4.490 4.527 -0.002 0.000 0.299 418 F C 2.602 178.358 175.800 -0.072 0.000 1.097 418 F CA 1.396 59.329 58.000 -0.112 0.000 1.264 418 F CB -0.522 38.444 39.000 -0.056 0.000 1.001 418 F HN 0.297 nan 8.300 nan 0.000 0.479 419 G N -0.157 108.722 108.800 0.131 0.000 2.432 419 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.219 419 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.219 419 G C 1.723 176.631 174.900 0.015 0.000 1.135 419 G CA 0.919 46.059 45.100 0.068 0.000 0.767 419 G HN 0.368 nan 8.290 nan 0.000 0.550 420 I N 1.136 121.695 120.570 -0.018 0.000 2.286 420 I HA -0.080 4.089 4.170 -0.002 0.000 0.245 420 I C 3.269 179.346 176.117 -0.066 0.000 1.104 420 I CA 0.759 62.035 61.300 -0.040 0.000 1.397 420 I CB -0.199 37.768 38.000 -0.055 0.000 1.072 420 I HN 0.222 nan 8.210 nan 0.000 0.417 421 A N 0.859 123.607 122.820 -0.120 0.000 1.917 421 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 421 A C 2.171 179.700 177.584 -0.091 0.000 1.182 421 A CA 1.948 53.892 52.037 -0.155 0.000 0.633 421 A CB -0.671 18.157 19.000 -0.288 0.000 0.819 421 A HN 0.486 nan 8.150 nan 0.000 0.448 422 E N -0.441 119.730 120.200 -0.049 0.000 2.085 422 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 422 E C 2.214 178.802 176.600 -0.020 0.000 0.994 422 E CA 1.483 57.871 56.400 -0.019 0.000 0.801 422 E CB -0.245 29.463 29.700 0.013 0.000 0.743 422 E HN 0.771 nan 8.360 nan 0.000 0.453 423 Q N 0.280 120.070 119.800 -0.017 0.000 2.230 423 Q HA 0.011 4.350 4.340 -0.002 0.000 0.202 423 Q C 0.489 176.481 176.000 -0.013 0.000 0.963 423 Q CA 0.309 56.106 55.803 -0.010 0.000 0.866 423 Q CB 0.066 28.802 28.738 -0.004 0.000 0.931 423 Q HN 0.258 nan 8.270 nan 0.000 0.452 424 L N 2.267 123.474 121.223 -0.026 0.000 2.410 424 L HA 0.047 4.386 4.340 -0.002 0.000 0.273 424 L C -0.005 176.852 176.870 -0.021 0.000 1.144 424 L CA 0.066 54.893 54.840 -0.021 0.000 0.863 424 L CB 0.528 42.564 42.059 -0.038 0.000 1.140 424 L HN 0.081 nan 8.230 nan 0.000 0.463 425 E N 4.069 124.267 120.200 -0.004 0.000 1.892 425 E HA 0.239 4.588 4.350 -0.002 0.000 0.271 425 E C -0.437 176.160 176.600 -0.005 0.000 1.146 425 E CA -0.232 56.165 56.400 -0.006 0.000 1.096 425 E CB 0.337 30.040 29.700 0.005 0.000 1.155 425 E HN 0.442 nan 8.360 nan 0.000 0.458 426 V N -2.280 117.618 119.914 -0.026 0.000 3.165 426 V HA 0.704 4.822 4.120 -0.002 0.000 0.309 426 V C 0.836 176.888 176.094 -0.069 0.000 1.267 426 V CA -0.506 61.774 62.300 -0.034 0.000 1.067 426 V CB 1.265 33.073 31.823 -0.024 0.000 1.082 426 V HN 0.297 nan 8.190 nan 0.000 0.451 427 G N -0.161 108.582 108.800 -0.095 0.000 2.437 427 G HA2 0.341 4.300 3.960 -0.002 0.000 0.212 427 G HA3 0.341 4.300 3.960 -0.002 0.000 0.212 427 G C 0.489 175.310 174.900 -0.131 0.000 1.174 427 G CA 1.003 46.023 45.100 -0.134 0.000 0.811 427 G HN 0.872 nan 8.290 nan 0.000 0.537 428 T N 0.025 114.516 114.554 -0.105 0.000 2.861 428 T HA 0.551 4.900 4.350 -0.002 0.000 0.287 428 T C -1.153 173.475 174.700 -0.120 0.000 1.003 428 T CA -0.334 61.688 62.100 -0.129 0.000 0.977 428 T CB 2.713 71.538 68.868 -0.073 0.000 0.996 428 T HN -0.054 nan 8.240 nan 0.000 0.448 429 V N 3.734 123.510 119.914 -0.230 0.000 2.409 429 V HA 0.389 4.508 4.120 -0.002 0.000 0.291 429 V C -0.777 175.119 176.094 -0.329 0.000 1.020 429 V CA -0.864 61.308 62.300 -0.214 0.000 0.848 429 V CB 1.149 32.821 31.823 -0.252 0.000 0.990 429 V HN 0.870 nan 8.190 nan 0.000 0.430 430 H N 4.148 123.103 119.070 -0.192 0.000 2.467 430 H HA 0.578 5.133 4.556 -0.002 0.000 0.326 430 H C -0.206 174.927 175.328 -0.325 0.000 1.094 430 H CA -0.332 55.596 56.048 -0.200 0.000 1.253 430 H CB 1.277 30.965 29.762 -0.122 0.000 1.439 430 H HN 0.526 nan 8.280 nan 0.000 0.479 431 I N 3.274 123.701 120.570 -0.237 0.000 2.315 431 I HA 0.055 4.224 4.170 -0.002 0.000 0.291 431 I C 0.007 175.974 176.117 -0.250 0.000 1.006 431 I CA -0.554 60.534 61.300 -0.354 0.000 1.265 431 I CB 0.661 38.356 38.000 -0.510 0.000 1.387 431 I HN 0.739 nan 8.210 nan 0.000 0.475 432 N N 4.143 122.567 118.700 -0.461 0.000 2.727 432 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 432 N C -0.746 174.738 175.510 -0.042 0.000 1.048 432 N CA 0.780 53.690 53.050 -0.234 0.000 0.714 432 N CB -1.058 37.480 38.487 0.086 0.000 0.959 432 N HN 0.718 nan 8.380 nan 0.000 0.544 433 N N 0.007 118.578 118.700 -0.215 0.000 2.636 433 N HA 0.097 4.836 4.740 -0.002 0.000 0.261 433 N C -0.889 174.638 175.510 0.029 0.000 1.195 433 N CA -0.593 52.486 53.050 0.048 0.000 0.902 433 N CB 1.558 40.084 38.487 0.066 0.000 1.627 433 N HN 0.215 nan 8.380 nan 0.000 0.491 434 K N -0.073 120.388 120.400 0.101 0.000 2.276 434 K HA 0.220 4.539 4.320 -0.002 0.000 0.259 434 K C 0.255 176.734 176.600 -0.202 0.000 1.001 434 K CA -0.214 56.106 56.287 0.056 0.000 0.927 434 K CB 0.050 32.576 32.500 0.042 0.000 0.969 434 K HN 0.500 nan 8.250 nan 0.000 0.490 435 T N 0.170 114.628 114.554 -0.161 0.000 2.900 435 T HA 0.165 4.514 4.350 -0.002 0.000 0.307 435 T C -0.253 174.264 174.700 -0.306 0.000 1.065 435 T CA -0.537 61.395 62.100 -0.281 0.000 1.105 435 T CB 0.520 69.377 68.868 -0.017 0.000 0.979 435 T HN 0.809 nan 8.240 nan 0.000 0.544 436 Q N -0.151 119.460 119.800 -0.315 0.000 2.666 436 Q HA 0.345 4.684 4.340 -0.002 0.000 0.276 436 Q C 0.284 176.308 176.000 0.039 0.000 0.952 436 Q CA -1.202 54.517 55.803 -0.140 0.000 0.850 436 Q CB 1.207 29.829 28.738 -0.194 0.000 1.512 436 Q HN 0.613 nan 8.270 nan 0.000 0.395 437 R N 1.320 121.774 120.500 -0.075 0.000 2.193 437 R HA 0.096 4.435 4.340 -0.002 0.000 0.213 437 R C 0.627 176.883 176.300 -0.072 0.000 1.055 437 R CA 1.023 57.018 56.100 -0.175 0.000 0.995 437 R CB -0.557 29.352 30.300 -0.651 0.000 0.893 437 R HN 0.843 nan 8.270 nan 0.000 0.459 438 G N 1.085 109.835 108.800 -0.085 0.000 2.764 438 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.264 438 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.264 438 G C -0.284 174.514 174.900 -0.169 0.000 0.517 438 G CA 1.101 46.142 45.100 -0.098 0.000 1.109 438 G HN 0.404 nan 8.290 nan 0.000 0.249 439 T N 1.867 116.237 114.554 -0.306 0.000 2.702 439 T HA -0.151 4.198 4.350 -0.002 0.000 0.487 439 T C 0.892 175.340 174.700 -0.420 0.000 0.797 439 T CA 0.606 62.384 62.100 -0.537 0.000 2.578 439 T CB -0.659 67.559 68.868 -1.084 0.000 1.695 439 T HN 0.800 nan 8.240 nan 0.000 0.564 440 D N 1.831 122.043 120.400 -0.314 0.000 2.389 440 D HA -0.119 4.520 4.640 -0.002 0.000 0.221 440 D C 1.904 178.115 176.300 -0.148 0.000 0.974 440 D CA 1.078 54.954 54.000 -0.207 0.000 0.923 440 D CB 0.022 40.691 40.800 -0.218 0.000 0.892 440 D HN 0.810 nan 8.370 nan 0.000 0.518 441 N N 0.325 118.880 118.700 -0.242 0.000 2.424 441 N HA -0.118 4.621 4.740 -0.002 0.000 0.178 441 N C 0.745 176.465 175.510 0.349 0.000 1.060 441 N CA -0.004 53.025 53.050 -0.035 0.000 0.901 441 N CB -0.443 37.974 38.487 -0.118 0.000 0.979 441 N HN 0.177 nan 8.380 nan 0.000 0.451 442 F N 2.707 122.711 119.950 0.091 0.000 2.459 442 F HA 0.225 4.751 4.527 -0.002 0.000 0.346 442 F C -1.504 174.391 175.800 0.158 0.000 1.128 442 F CA -2.239 55.842 58.000 0.135 0.000 1.268 442 F CB 0.626 39.668 39.000 0.069 0.000 1.161 442 F HN -0.153 nan 8.300 nan 0.000 0.583 443 P HA -0.010 nan 4.420 nan 0.000 0.271 443 P C -1.125 176.180 177.300 0.008 0.000 1.216 443 P CA 0.169 63.090 63.100 -0.299 0.000 0.776 443 P CB 0.776 32.020 31.700 -0.760 0.000 0.881 444 F N 5.642 125.512 119.950 -0.133 0.000 2.539 444 F HA 0.587 5.113 4.527 -0.001 0.000 0.328 444 F C -1.014 174.751 175.800 -0.059 0.000 1.148 444 F CA -0.837 57.133 58.000 -0.049 0.000 0.940 444 F CB 0.946 39.946 39.000 -0.000 0.000 1.194 444 F HN 0.275 nan 8.300 nan 0.000 0.438 445 L N 3.423 124.222 121.223 -0.706 0.000 2.671 445 L HA 1.075 5.414 4.340 -0.002 0.000 0.259 445 L C -1.182 175.382 176.870 -0.509 0.000 1.021 445 L CA -1.015 53.497 54.840 -0.547 0.000 0.871 445 L CB 1.916 43.810 42.059 -0.275 0.000 1.472 445 L HN 0.734 nan 8.230 nan 0.000 0.410 446 G N -0.137 108.468 108.800 -0.325 0.000 2.519 446 G HA2 0.816 4.775 3.960 -0.002 0.000 0.307 446 G HA3 0.816 4.775 3.960 -0.002 0.000 0.307 446 G C -1.194 173.648 174.900 -0.095 0.000 1.266 446 G CA -0.285 44.700 45.100 -0.192 0.000 0.970 446 G HN 1.034 nan 8.290 nan 0.000 0.481 447 A N 0.604 123.394 122.820 -0.050 0.000 2.263 447 A HA 0.882 5.201 4.320 -0.002 0.000 0.318 447 A C 0.942 178.527 177.584 0.001 0.000 1.111 447 A CA 0.161 52.182 52.037 -0.027 0.000 0.901 447 A CB 0.519 19.504 19.000 -0.024 0.000 1.280 447 A HN 0.997 nan 8.150 nan 0.000 0.503 448 K N -1.196 119.201 120.400 -0.006 0.000 1.721 448 K HA -0.209 4.110 4.320 -0.002 0.000 0.121 448 K C 0.573 177.173 176.600 0.000 0.000 1.152 448 K CA 2.081 58.362 56.287 -0.009 0.000 0.360 448 K CB -0.701 31.792 32.500 -0.013 0.000 0.626 448 K HN 0.558 nan 8.250 nan 0.000 0.878 449 K N 1.084 121.481 120.400 -0.006 0.000 2.505 449 K HA 0.131 4.450 4.320 -0.002 0.000 0.192 449 K C 1.264 177.939 176.600 0.125 0.000 1.025 449 K CA 0.675 56.970 56.287 0.013 0.000 1.086 449 K CB 0.358 32.800 32.500 -0.098 0.000 0.840 449 K HN 0.270 nan 8.250 nan 0.000 0.514 450 S N 0.042 115.821 115.700 0.132 0.000 2.528 450 S HA 0.164 4.633 4.470 -0.002 0.000 0.219 450 S C 0.875 175.521 174.600 0.077 0.000 0.985 450 S CA 0.456 58.745 58.200 0.149 0.000 0.914 450 S CB 0.449 63.713 63.200 0.107 0.000 0.776 450 S HN 0.579 nan 8.310 nan 0.000 0.526 451 G N -0.008 108.824 108.800 0.053 0.000 2.343 451 G HA2 0.509 4.468 3.960 -0.002 0.000 0.289 451 G HA3 0.509 4.468 3.960 -0.002 0.000 0.289 451 G C -2.105 172.809 174.900 0.023 0.000 1.295 451 G CA -0.212 44.915 45.100 0.046 0.000 0.869 451 G HN 0.519 nan 8.290 nan 0.000 0.522 452 A N -1.119 121.720 122.820 0.032 0.000 2.488 452 A HA 1.138 5.457 4.320 -0.002 0.000 0.295 452 A C 0.396 178.004 177.584 0.041 0.000 1.045 452 A CA 0.894 52.945 52.037 0.022 0.000 0.703 452 A CB 1.220 20.232 19.000 0.020 0.000 1.271 452 A HN 2.915 nan 8.150 nan 0.000 0.400 453 G N 0.325 109.144 108.800 0.032 0.000 2.690 453 G HA2 0.169 4.128 3.960 -0.002 0.000 0.686 453 G HA3 0.169 4.128 3.960 -0.002 0.000 0.686 453 G C -0.776 174.146 174.900 0.038 0.000 1.277 453 G CA -0.405 44.734 45.100 0.066 0.000 0.799 453 G HN 1.314 nan 8.290 nan 0.000 0.613 454 I N 1.931 122.536 120.570 0.058 0.000 2.354 454 I HA 0.347 4.516 4.170 -0.002 0.000 0.292 454 I C 0.821 177.000 176.117 0.104 0.000 0.989 454 I CA -0.743 60.553 61.300 -0.006 0.000 1.188 454 I CB 1.494 39.440 38.000 -0.089 0.000 1.342 454 I HN 0.565 nan 8.210 nan 0.000 0.457 455 Q N 3.496 123.361 119.800 0.108 0.000 2.547 455 Q HA 0.726 5.065 4.340 -0.002 0.000 0.181 455 Q C -0.040 176.138 176.000 0.297 0.000 1.005 455 Q CA -0.750 55.198 55.803 0.242 0.000 1.005 455 Q CB 1.829 30.752 28.738 0.308 0.000 1.574 455 Q HN 0.873 nan 8.270 nan 0.000 0.499 456 G N -0.947 108.044 108.800 0.318 0.000 2.911 456 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.686 456 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.686 456 G C 0.330 175.435 174.900 0.341 0.000 1.136 456 G CA -0.414 44.894 45.100 0.347 0.000 0.764 456 G HN 0.324 nan 8.290 nan 0.000 0.626 457 V N 2.787 122.827 119.914 0.211 0.000 2.230 457 V HA -0.373 3.746 4.120 -0.002 0.000 0.256 457 V C 3.080 179.259 176.094 0.142 0.000 1.064 457 V CA 3.355 65.766 62.300 0.185 0.000 1.050 457 V CB -0.814 31.167 31.823 0.264 0.000 0.666 457 V HN 1.057 nan 8.190 nan 0.000 0.457 458 K N -0.909 119.532 120.400 0.068 0.000 2.034 458 K HA -0.263 4.056 4.320 -0.002 0.000 0.214 458 K C 2.127 178.604 176.600 -0.206 0.000 1.051 458 K CA 2.633 58.826 56.287 -0.157 0.000 0.931 458 K CB -0.425 31.834 32.500 -0.402 0.000 0.715 458 K HN 0.621 nan 8.250 nan 0.000 0.446 459 Y N 0.611 120.968 120.300 0.094 0.000 2.293 459 Y HA -0.083 4.466 4.550 -0.002 0.000 0.291 459 Y C 2.644 178.591 175.900 0.078 0.000 1.137 459 Y CA 1.014 59.164 58.100 0.084 0.000 1.202 459 Y CB -0.430 38.085 38.460 0.092 0.000 0.990 459 Y HN 0.067 nan 8.280 nan 0.000 0.537 460 S N 0.599 116.437 115.700 0.230 0.000 2.359 460 S HA -0.184 4.285 4.470 -0.002 0.000 0.224 460 S C 2.054 176.688 174.600 0.058 0.000 1.035 460 S CA 1.650 59.934 58.200 0.141 0.000 1.018 460 S CB -0.617 62.657 63.200 0.123 0.000 0.876 460 S HN 0.382 nan 8.310 nan 0.000 0.448 461 I N 1.468 122.066 120.570 0.047 0.000 2.163 461 I HA -0.216 3.953 4.170 -0.002 0.000 0.243 461 I C 2.666 178.789 176.117 0.011 0.000 1.085 461 I CA 1.382 62.692 61.300 0.016 0.000 1.347 461 I CB -0.438 37.571 38.000 0.015 0.000 1.044 461 I HN 0.332 nan 8.210 nan 0.000 0.408 462 E N 0.765 120.979 120.200 0.023 0.000 2.110 462 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 462 E C 2.319 178.956 176.600 0.062 0.000 0.988 462 E CA 1.286 57.707 56.400 0.035 0.000 0.804 462 E CB -0.114 29.609 29.700 0.039 0.000 0.745 462 E HN 0.522 nan 8.360 nan 0.000 0.458 463 A N 0.539 123.410 122.820 0.085 0.000 1.969 463 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 463 A C 1.794 179.392 177.584 0.024 0.000 1.169 463 A CA 1.061 53.174 52.037 0.127 0.000 0.635 463 A CB -0.163 18.953 19.000 0.192 0.000 0.810 463 A HN 0.159 nan 8.150 nan 0.000 0.445 464 M N 1.089 120.589 119.600 -0.166 0.000 2.859 464 M HA 0.137 4.616 4.480 -0.002 0.000 0.297 464 M C -0.325 175.896 176.300 -0.131 0.000 1.268 464 M CA 0.164 55.236 55.300 -0.379 0.000 1.003 464 M CB -0.041 32.233 32.600 -0.543 0.000 1.308 464 M HN 0.462 nan 8.290 nan 0.000 0.502 465 T N -4.370 110.173 114.554 -0.017 0.000 2.894 465 T HA 0.551 4.900 4.350 -0.002 0.000 0.309 465 T C -0.469 174.264 174.700 0.056 0.000 1.208 465 T CA -0.738 61.379 62.100 0.027 0.000 1.016 465 T CB 2.757 71.648 68.868 0.038 0.000 1.192 465 T HN 0.014 nan 8.240 nan 0.000 0.491 466 T N -0.148 114.441 114.554 0.057 0.000 2.768 466 T HA 0.770 5.119 4.350 -0.002 0.000 0.268 466 T C -1.120 173.609 174.700 0.048 0.000 0.969 466 T CA -0.587 61.548 62.100 0.059 0.000 1.008 466 T CB 1.536 70.440 68.868 0.059 0.000 1.371 466 T HN 0.678 nan 8.240 nan 0.000 0.587 467 V N 1.671 121.610 119.914 0.042 0.000 2.769 467 V HA 0.747 4.866 4.120 -0.002 0.000 0.312 467 V C -1.068 175.046 176.094 0.032 0.000 1.061 467 V CA -0.730 61.592 62.300 0.036 0.000 0.931 467 V CB 2.069 33.910 31.823 0.031 0.000 1.010 467 V HN 0.837 nan 8.190 nan 0.000 0.433 468 K N 2.671 123.091 120.400 0.033 0.000 2.535 468 K HA 0.548 4.867 4.320 -0.002 0.000 0.253 468 K C -0.786 175.833 176.600 0.032 0.000 0.953 468 K CA 0.054 56.359 56.287 0.030 0.000 0.863 468 K CB 1.663 34.181 32.500 0.031 0.000 1.111 468 K HN 0.602 nan 8.250 nan 0.000 0.431 469 S N 3.396 119.114 115.700 0.029 0.000 2.442 469 S HA 0.575 5.044 4.470 -0.002 0.000 0.297 469 S C -1.047 173.579 174.600 0.044 0.000 1.131 469 S CA -0.591 57.628 58.200 0.032 0.000 1.092 469 S CB 0.645 63.856 63.200 0.018 0.000 0.998 469 S HN 0.356 nan 8.310 nan 0.000 0.478 470 V N 6.316 126.272 119.914 0.068 0.000 2.350 470 V HA 0.453 4.572 4.120 -0.002 0.000 0.285 470 V C -0.448 175.739 176.094 0.155 0.000 1.014 470 V CA -0.634 61.728 62.300 0.104 0.000 0.831 470 V CB 1.486 33.377 31.823 0.112 0.000 1.000 470 V HN 0.727 nan 8.190 nan 0.000 0.433 471 V N 6.733 126.727 119.914 0.133 0.000 2.483 471 V HA 0.727 4.846 4.120 -0.002 0.000 0.295 471 V C -0.378 175.844 176.094 0.214 0.000 1.035 471 V CA -0.453 61.910 62.300 0.104 0.000 0.896 471 V CB 1.353 33.190 31.823 0.024 0.000 0.986 471 V HN 0.824 nan 8.190 nan 0.000 0.447 472 F N 1.284 121.235 119.950 0.000 0.000 2.711 472 F HA 0.736 5.262 4.527 -0.002 0.000 0.313 472 F C -1.226 174.576 175.800 0.003 0.000 1.141 472 F CA -1.220 56.781 58.000 0.001 0.000 0.941 472 F CB 1.444 40.445 39.000 0.002 0.000 1.349 472 F HN 0.336 nan 8.300 nan 0.000 0.464 473 D N 2.144 122.631 120.400 0.145 0.000 2.192 473 D HA 0.496 5.135 4.640 -0.002 0.000 0.246 473 D C -0.201 176.182 176.300 0.137 0.000 1.042 473 D CA -0.033 53.978 54.000 0.019 0.000 0.847 473 D CB 2.661 43.486 40.800 0.040 0.000 1.186 473 D HN 0.530 nan 8.370 nan 0.000 0.461 474 I N 1.914 122.498 120.570 0.024 0.000 2.472 474 I HA 0.175 4.344 4.170 -0.002 0.000 0.290 474 I C 0.790 176.948 176.117 0.068 0.000 1.016 474 I CA -0.387 60.970 61.300 0.095 0.000 1.348 474 I CB 0.668 38.686 38.000 0.030 0.000 1.417 474 I HN -0.049 nan 8.210 nan 0.000 0.521 475 K N 0.000 120.447 120.400 0.078 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 475 K CA 0.000 56.317 56.287 0.051 0.000 0.838 475 K CB 0.000 32.530 32.500 0.051 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543