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 1tth_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFA DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 N N 0.828 119.515 118.700 -0.021 0.000 2.467 2 N HA 0.505 5.243 4.740 -0.004 0.000 0.262 2 N C -1.881 173.682 175.510 0.089 0.000 1.234 2 N CA -0.842 52.229 53.050 0.035 0.000 0.952 2 N CB 0.542 39.048 38.487 0.032 0.000 1.158 2 N HN 0.156 nan 8.380 nan 0.000 0.463 3 P HA -0.095 nan 4.420 nan 0.000 0.215 3 P C 0.607 177.956 177.300 0.082 0.000 1.153 3 P CA 1.318 64.459 63.100 0.068 0.000 0.853 3 P CB 0.130 31.861 31.700 0.051 0.000 0.788 4 L N -2.916 118.363 121.223 0.094 0.000 2.629 4 L HA 0.117 4.454 4.340 -0.004 0.000 0.230 4 L C 0.673 177.611 176.870 0.113 0.000 1.151 4 L CA -0.650 54.241 54.840 0.085 0.000 0.924 4 L CB -0.797 41.312 42.059 0.083 0.000 1.137 4 L HN -0.031 nan 8.230 nan 0.000 0.457 5 Y N 1.424 121.725 120.300 0.001 0.000 2.442 5 Y HA 0.057 4.604 4.550 -0.005 0.000 0.330 5 Y C 1.100 176.984 175.900 -0.027 0.000 1.129 5 Y CA -0.504 57.593 58.100 -0.005 0.000 1.365 5 Y CB 0.426 38.886 38.460 -0.000 0.000 1.233 5 Y HN 0.161 nan 8.280 nan 0.000 0.529 6 Q N 1.635 121.065 119.800 -0.616 0.000 2.461 6 Q HA -0.275 4.063 4.340 -0.004 0.000 0.264 6 Q C -1.102 174.681 176.000 -0.362 0.000 1.085 6 Q CA 1.166 56.630 55.803 -0.565 0.000 1.006 6 Q CB -1.134 27.164 28.738 -0.734 0.000 1.437 6 Q HN 0.622 nan 8.270 nan 0.000 0.514 7 K N 0.525 120.788 120.400 -0.229 0.000 2.130 7 K HA 0.328 4.646 4.320 -0.004 0.000 0.268 7 K C -0.758 175.742 176.600 -0.167 0.000 0.983 7 K CA -0.556 55.616 56.287 -0.191 0.000 0.893 7 K CB 0.714 33.179 32.500 -0.059 0.000 1.066 7 K HN 0.159 nan 8.250 nan 0.000 0.450 8 H N 3.633 122.693 119.070 -0.017 0.000 2.742 8 H HA 0.123 4.676 4.556 -0.004 0.000 0.302 8 H C -0.101 175.237 175.328 0.017 0.000 1.069 8 H CA -0.252 55.793 56.048 -0.005 0.000 1.446 8 H CB 0.414 30.168 29.762 -0.014 0.000 1.462 8 H HN 0.246 nan 8.280 nan 0.000 0.499 9 I N 5.856 126.516 120.570 0.150 0.000 2.241 9 I HA -0.050 4.117 4.170 -0.004 0.000 0.294 9 I C 1.125 177.310 176.117 0.112 0.000 1.145 9 I CA -0.117 61.257 61.300 0.123 0.000 1.261 9 I CB -0.509 37.569 38.000 0.130 0.000 1.475 9 I HN 0.509 nan 8.210 nan 0.000 0.533 10 I N 1.842 122.468 120.570 0.093 0.000 2.899 10 I HA 0.107 4.274 4.170 -0.004 0.000 0.257 10 I C 1.140 177.297 176.117 0.065 0.000 1.115 10 I CA 0.811 62.147 61.300 0.060 0.000 1.451 10 I CB -0.271 37.742 38.000 0.022 0.000 1.251 10 I HN 0.461 nan 8.210 nan 0.000 0.456 11 S N 0.236 115.975 115.700 0.064 0.000 2.570 11 S HA 0.494 4.961 4.470 -0.004 0.000 0.286 11 S C 0.700 175.345 174.600 0.075 0.000 1.099 11 S CA -0.620 57.622 58.200 0.070 0.000 0.913 11 S CB 1.726 64.957 63.200 0.051 0.000 1.085 11 S HN 0.131 nan 8.310 nan 0.000 0.480 12 I N 3.070 123.690 120.570 0.083 0.000 2.830 12 I HA -0.072 4.096 4.170 -0.004 0.000 0.263 12 I C 2.129 178.283 176.117 0.061 0.000 1.230 12 I CA 0.622 61.970 61.300 0.080 0.000 1.480 12 I CB -0.527 37.525 38.000 0.088 0.000 1.095 12 I HN 0.784 nan 8.210 nan 0.000 0.455 13 N N 0.886 119.618 118.700 0.053 0.000 2.443 13 N HA -0.161 4.577 4.740 -0.004 0.000 0.184 13 N C 0.436 175.964 175.510 0.029 0.000 1.037 13 N CA 0.823 53.895 53.050 0.036 0.000 0.896 13 N CB 0.221 38.728 38.487 0.033 0.000 0.959 13 N HN 0.351 nan 8.380 nan 0.000 0.442 14 D N 0.083 120.505 120.400 0.036 0.000 2.395 14 D HA 0.142 4.779 4.640 -0.004 0.000 0.213 14 D C 0.119 176.440 176.300 0.035 0.000 1.110 14 D CA 0.137 54.156 54.000 0.031 0.000 0.835 14 D CB 0.916 41.737 40.800 0.036 0.000 0.965 14 D HN 0.247 nan 8.370 nan 0.000 0.505 15 L N 0.527 121.774 121.223 0.039 0.000 2.322 15 L HA 0.397 4.734 4.340 -0.004 0.000 0.269 15 L C 0.592 177.476 176.870 0.022 0.000 1.012 15 L CA -0.742 54.123 54.840 0.041 0.000 0.815 15 L CB 1.930 44.027 42.059 0.062 0.000 1.295 15 L HN -0.137 nan 8.230 nan 0.000 0.438 16 S N 0.105 115.813 115.700 0.013 0.000 2.664 16 S HA 0.372 4.839 4.470 -0.004 0.000 0.304 16 S C 0.749 175.328 174.600 -0.035 0.000 1.099 16 S CA -0.768 57.419 58.200 -0.021 0.000 1.003 16 S CB 1.931 65.118 63.200 -0.021 0.000 1.092 16 S HN 0.748 nan 8.310 nan 0.000 0.525 17 R N 0.896 121.321 120.500 -0.124 0.000 2.117 17 R HA -0.176 4.161 4.340 -0.004 0.000 0.243 17 R C 0.788 177.069 176.300 -0.031 0.000 1.143 17 R CA 2.398 58.383 56.100 -0.191 0.000 0.968 17 R CB -0.955 29.090 30.300 -0.425 0.000 0.863 17 R HN 0.710 nan 8.270 nan 0.000 0.444 18 D N 0.899 121.284 120.400 -0.024 0.000 2.104 18 D HA -0.163 4.474 4.640 -0.004 0.000 0.194 18 D C 1.400 177.727 176.300 0.045 0.000 0.994 18 D CA 1.560 55.569 54.000 0.016 0.000 0.830 18 D CB -0.480 40.324 40.800 0.006 0.000 0.959 18 D HN 0.341 nan 8.370 nan 0.000 0.452 19 D N 0.841 121.266 120.400 0.041 0.000 2.108 19 D HA -0.130 4.508 4.640 -0.004 0.000 0.190 19 D C 2.477 178.831 176.300 0.090 0.000 0.995 19 D CA 0.548 54.585 54.000 0.061 0.000 0.834 19 D CB -0.671 40.162 40.800 0.054 0.000 0.967 19 D HN 0.198 nan 8.370 nan 0.000 0.446 20 L N 0.619 121.907 121.223 0.109 0.000 1.963 20 L HA -0.263 4.074 4.340 -0.004 0.000 0.220 20 L C 2.195 179.170 176.870 0.175 0.000 1.076 20 L CA 1.602 56.541 54.840 0.165 0.000 0.772 20 L CB -0.737 41.472 42.059 0.251 0.000 0.892 20 L HN 0.082 nan 8.230 nan 0.000 0.435 21 N N -0.487 118.321 118.700 0.180 0.000 2.132 21 N HA -0.249 4.489 4.740 -0.004 0.000 0.191 21 N C 1.744 177.329 175.510 0.125 0.000 1.015 21 N CA 1.060 54.209 53.050 0.164 0.000 0.864 21 N CB -0.103 38.467 38.487 0.139 0.000 1.006 21 N HN 0.156 nan 8.380 nan 0.000 0.430 22 L N 0.860 122.144 121.223 0.103 0.000 2.027 22 L HA -0.088 4.250 4.340 -0.004 0.000 0.206 22 L C 1.967 178.894 176.870 0.096 0.000 1.074 22 L CA 1.388 56.281 54.840 0.087 0.000 0.745 22 L CB -0.708 41.395 42.059 0.072 0.000 0.898 22 L HN -0.035 nan 8.230 nan 0.000 0.433 23 V N -0.462 119.514 119.914 0.103 0.000 2.287 23 V HA -0.304 3.814 4.120 -0.004 0.000 0.248 23 V C 2.631 178.796 176.094 0.118 0.000 1.053 23 V CA 1.475 63.833 62.300 0.097 0.000 1.027 23 V CB -0.801 31.078 31.823 0.094 0.000 0.646 23 V HN 0.352 nan 8.190 nan 0.000 0.447 24 L N 0.427 121.751 121.223 0.168 0.000 1.963 24 L HA -0.247 4.091 4.340 -0.004 0.000 0.220 24 L C 2.753 179.771 176.870 0.246 0.000 1.076 24 L CA 2.652 57.652 54.840 0.266 0.000 0.772 24 L CB -1.966 40.236 42.059 0.238 0.000 0.892 24 L HN 0.362 nan 8.230 nan 0.000 0.435 25 A N -1.100 121.817 122.820 0.161 0.000 1.881 25 A HA -0.315 4.003 4.320 -0.004 0.000 0.219 25 A C 2.307 179.958 177.584 0.112 0.000 1.215 25 A CA 2.986 55.095 52.037 0.120 0.000 0.648 25 A CB -1.248 17.804 19.000 0.087 0.000 0.832 25 A HN 0.514 nan 8.150 nan 0.000 0.455 26 T N 0.053 114.663 114.554 0.094 0.000 2.833 26 T HA 0.045 4.392 4.350 -0.004 0.000 0.269 26 T C 2.107 176.847 174.700 0.066 0.000 1.054 26 T CA 1.471 63.613 62.100 0.071 0.000 1.135 26 T CB -0.424 68.481 68.868 0.061 0.000 0.869 26 T HN 0.657 nan 8.240 nan 0.000 0.466 27 A N 1.625 124.490 122.820 0.075 0.000 1.855 27 A HA 0.224 4.541 4.320 -0.004 0.000 0.215 27 A C 2.685 180.303 177.584 0.057 0.000 1.191 27 A CA 1.638 53.663 52.037 -0.019 0.000 0.613 27 A CB -1.184 17.646 19.000 -0.283 0.000 0.829 27 A HN 0.494 nan 8.150 nan 0.000 0.442 28 A N -0.635 122.357 122.820 0.287 0.000 2.024 28 A HA -0.162 4.155 4.320 -0.004 0.000 0.220 28 A C 2.094 179.715 177.584 0.062 0.000 1.164 28 A CA 2.028 54.201 52.037 0.227 0.000 0.643 28 A CB -0.374 18.734 19.000 0.181 0.000 0.806 28 A HN 0.550 nan 8.150 nan 0.000 0.451 29 K N -0.660 119.776 120.400 0.060 0.000 1.991 29 K HA 0.085 4.403 4.320 -0.004 0.000 0.207 29 K C 1.802 178.415 176.600 0.022 0.000 1.045 29 K CA 1.199 57.507 56.287 0.034 0.000 0.937 29 K CB -0.297 32.227 32.500 0.040 0.000 0.720 29 K HN 0.426 nan 8.250 nan 0.000 0.438 30 L N 1.104 122.348 121.223 0.035 0.000 2.191 30 L HA -0.186 4.152 4.340 -0.004 0.000 0.212 30 L C 2.397 179.300 176.870 0.055 0.000 1.103 30 L CA 1.141 56.015 54.840 0.056 0.000 0.769 30 L CB -0.192 41.918 42.059 0.085 0.000 0.908 30 L HN 0.184 nan 8.230 nan 0.000 0.438 31 K N 0.054 120.417 120.400 -0.062 0.000 2.217 31 K HA -0.126 4.191 4.320 -0.004 0.000 0.202 31 K C 1.980 178.501 176.600 -0.133 0.000 1.051 31 K CA 1.053 57.159 56.287 -0.301 0.000 0.952 31 K CB 0.073 32.070 32.500 -0.838 0.000 0.736 31 K HN 0.273 nan 8.250 nan 0.000 0.453 32 A N 1.352 124.135 122.820 -0.062 0.000 1.850 32 A HA -0.052 4.265 4.320 -0.004 0.000 0.212 32 A C 0.151 177.739 177.584 0.007 0.000 1.208 32 A CA 1.194 53.217 52.037 -0.024 0.000 0.609 32 A CB -0.375 18.616 19.000 -0.014 0.000 0.860 32 A HN 0.607 nan 8.150 nan 0.000 0.448 33 N N 0.115 118.826 118.700 0.017 0.000 2.491 33 N HA 0.498 5.235 4.740 -0.004 0.000 0.274 33 N C -3.204 172.331 175.510 0.041 0.000 1.023 33 N CA -1.697 51.369 53.050 0.028 0.000 0.902 33 N CB 1.998 40.498 38.487 0.021 0.000 1.267 33 N HN 0.097 nan 8.380 nan 0.000 0.503 34 P HA 0.094 nan 4.420 nan 0.000 0.274 34 P C -0.932 176.395 177.300 0.044 0.000 1.231 34 P CA -0.274 62.864 63.100 0.063 0.000 0.790 34 P CB 0.880 32.624 31.700 0.073 0.000 0.951 35 Q N 1.852 121.677 119.800 0.042 0.000 2.788 35 Q HA 0.236 4.573 4.340 -0.004 0.000 0.285 35 Q C -1.972 174.044 176.000 0.026 0.000 1.063 35 Q CA -1.673 54.148 55.803 0.030 0.000 0.958 35 Q CB 0.785 29.540 28.738 0.027 0.000 1.211 35 Q HN 0.348 nan 8.270 nan 0.000 0.478 36 P HA -0.159 nan 4.420 nan 0.000 0.222 36 P C 0.664 177.972 177.300 0.013 0.000 1.142 36 P CA 1.324 64.438 63.100 0.022 0.000 0.788 36 P CB 0.455 32.166 31.700 0.018 0.000 0.767 37 E N -2.212 117.989 120.200 0.003 0.000 2.562 37 E HA 0.115 4.462 4.350 -0.004 0.000 0.214 37 E C 1.400 177.989 176.600 -0.018 0.000 0.979 37 E CA -0.236 56.154 56.400 -0.018 0.000 1.002 37 E CB -0.305 29.378 29.700 -0.029 0.000 1.048 37 E HN -0.024 nan 8.360 nan 0.000 0.488 38 L N 0.398 121.623 121.223 0.003 0.000 2.129 38 L HA -0.120 4.218 4.340 -0.004 0.000 0.212 38 L C 1.232 178.111 176.870 0.014 0.000 1.087 38 L CA 1.609 56.456 54.840 0.011 0.000 0.757 38 L CB 0.185 42.258 42.059 0.023 0.000 0.896 38 L HN 0.230 nan 8.230 nan 0.000 0.434 39 L N -0.989 120.242 121.223 0.014 0.000 3.122 39 L HA 0.144 4.482 4.340 -0.004 0.000 0.274 39 L C 0.486 177.363 176.870 0.012 0.000 1.222 39 L CA -0.442 54.415 54.840 0.028 0.000 1.028 39 L CB 0.047 42.131 42.059 0.042 0.000 1.386 39 L HN 0.127 nan 8.230 nan 0.000 0.578 40 K N -0.973 119.400 120.400 -0.046 0.000 2.380 40 K HA 0.084 4.401 4.320 -0.004 0.000 0.267 40 K C 0.118 176.665 176.600 -0.088 0.000 0.990 40 K CA 0.302 56.521 56.287 -0.113 0.000 0.946 40 K CB 0.493 32.845 32.500 -0.247 0.000 0.937 40 K HN 0.228 nan 8.250 nan 0.000 0.491 41 H N -1.810 117.284 119.070 0.041 0.000 4.527 41 H HA -0.133 4.421 4.556 -0.004 0.000 0.104 41 H C -0.485 174.868 175.328 0.041 0.000 0.616 41 H CA 1.201 57.272 56.048 0.038 0.000 1.178 41 H CB -0.634 29.150 29.762 0.035 0.000 0.525 41 H HN 0.590 nan 8.280 nan 0.000 0.679 42 K N 2.094 122.588 120.400 0.156 0.000 2.355 42 K HA 0.393 4.711 4.320 -0.004 0.000 0.270 42 K C -0.058 176.592 176.600 0.083 0.000 1.003 42 K CA 0.037 56.387 56.287 0.104 0.000 0.957 42 K CB 1.845 34.395 32.500 0.082 0.000 0.939 42 K HN -0.032 nan 8.250 nan 0.000 0.482 43 V N 4.688 124.644 119.914 0.070 0.000 2.483 43 V HA 0.377 4.494 4.120 -0.004 0.000 0.297 43 V C -0.193 175.926 176.094 0.041 0.000 1.027 43 V CA -0.784 61.550 62.300 0.056 0.000 0.855 43 V CB 1.401 33.263 31.823 0.065 0.000 0.995 43 V HN 0.560 nan 8.190 nan 0.000 0.424 44 I N 3.631 124.210 120.570 0.015 0.000 2.493 44 I HA 0.747 4.915 4.170 -0.004 0.000 0.298 44 I C 0.438 176.540 176.117 -0.025 0.000 0.998 44 I CA -0.469 60.828 61.300 -0.005 0.000 1.137 44 I CB 1.989 39.978 38.000 -0.018 0.000 1.310 44 I HN 0.655 nan 8.210 nan 0.000 0.445 45 A N 3.693 126.489 122.820 -0.040 0.000 2.274 45 A HA 0.541 4.858 4.320 -0.004 0.000 0.309 45 A C -0.055 177.444 177.584 -0.142 0.000 1.226 45 A CA -0.328 51.665 52.037 -0.073 0.000 0.853 45 A CB 0.796 19.761 19.000 -0.058 0.000 1.146 45 A HN 0.602 nan 8.150 nan 0.000 0.518 46 S N 2.197 117.810 115.700 -0.146 0.000 2.543 46 S HA 0.357 4.825 4.470 -0.004 0.000 0.299 46 S C -0.612 173.844 174.600 -0.240 0.000 1.125 46 S CA -0.466 57.681 58.200 -0.089 0.000 1.098 46 S CB -0.754 62.435 63.200 -0.018 0.000 1.063 46 S HN 0.695 nan 8.310 nan 0.000 0.493 47 C N 6.253 125.297 119.300 -0.427 0.000 2.203 47 C HA 0.532 4.989 4.460 -0.004 0.000 0.325 47 C C -0.553 174.043 174.990 -0.656 0.000 1.156 47 C CA -0.787 57.627 59.018 -1.008 0.000 1.597 47 C CB -1.688 25.537 27.740 -0.859 0.000 2.148 47 C HN 0.790 nan 8.230 nan 0.000 0.472 48 F N 2.719 122.305 119.950 -0.607 0.000 2.375 48 F HA 0.398 4.922 4.527 -0.005 0.000 0.361 48 F C 0.566 176.301 175.800 -0.108 0.000 1.117 48 F CA -0.932 56.945 58.000 -0.205 0.000 1.037 48 F CB 0.595 39.533 39.000 -0.102 0.000 1.192 48 F HN 0.554 nan 8.300 nan 0.000 0.452 49 F N 1.696 121.747 119.950 0.168 0.000 2.789 49 F HA 0.371 4.895 4.527 -0.005 0.000 0.300 49 F C 1.165 176.950 175.800 -0.026 0.000 1.132 49 F CA 0.138 58.184 58.000 0.076 0.000 1.404 49 F CB 0.089 39.019 39.000 -0.118 0.000 1.114 49 F HN 0.421 nan 8.300 nan 0.000 0.584 50 A N -0.127 122.801 122.820 0.180 0.000 2.479 50 A HA 0.835 5.152 4.320 -0.004 0.000 0.296 50 A C -0.653 177.047 177.584 0.194 0.000 1.121 50 A CA -0.614 51.500 52.037 0.129 0.000 0.743 50 A CB 0.514 19.561 19.000 0.080 0.000 1.323 50 A HN 0.040 nan 8.150 nan 0.000 0.415 51 A N 0.261 123.160 122.820 0.131 0.000 2.407 51 A HA 0.676 4.994 4.320 -0.004 0.000 0.248 51 A C 0.371 178.044 177.584 0.148 0.000 1.082 51 A CA 0.540 52.645 52.037 0.114 0.000 0.785 51 A CB 0.137 19.175 19.000 0.063 0.000 1.020 51 A HN 2.286 nan 8.150 nan 0.000 0.489 52 S N 0.597 116.357 115.700 0.100 0.000 2.556 52 S HA 0.516 4.983 4.470 -0.004 0.000 0.280 52 S C 0.146 174.738 174.600 -0.013 0.000 1.141 52 S CA 0.171 58.425 58.200 0.090 0.000 0.883 52 S CB 1.095 64.419 63.200 0.206 0.000 1.103 52 S HN 0.715 nan 8.310 nan 0.000 0.453 53 T N 3.419 117.983 114.554 0.016 0.000 3.205 53 T HA 0.250 4.598 4.350 -0.004 0.000 0.238 53 T C 1.780 176.480 174.700 0.001 0.000 0.974 53 T CA 0.243 62.337 62.100 -0.010 0.000 1.246 53 T CB -0.263 68.611 68.868 0.010 0.000 1.007 53 T HN 0.561 nan 8.240 nan 0.000 0.414 54 R N 0.827 121.357 120.500 0.050 0.000 2.082 54 R HA -0.073 4.264 4.340 -0.004 0.000 0.228 54 R C 2.673 179.034 176.300 0.101 0.000 1.140 54 R CA 2.151 58.292 56.100 0.069 0.000 0.920 54 R CB -0.723 29.634 30.300 0.096 0.000 0.828 54 R HN 0.271 nan 8.270 nan 0.000 0.430 55 T N 0.370 115.041 114.554 0.194 0.000 2.607 55 T HA -0.245 4.103 4.350 -0.004 0.000 0.267 55 T C 1.805 176.702 174.700 0.329 0.000 1.049 55 T CA 1.759 64.064 62.100 0.342 0.000 1.162 55 T CB -0.313 68.858 68.868 0.505 0.000 0.863 55 T HN 0.286 nan 8.240 nan 0.000 0.424 56 R N 0.364 120.886 120.500 0.037 0.000 2.073 56 R HA -0.004 4.333 4.340 -0.004 0.000 0.234 56 R C 2.532 178.759 176.300 -0.123 0.000 1.134 56 R CA 1.203 57.050 56.100 -0.421 0.000 0.952 56 R CB -0.415 29.121 30.300 -1.273 0.000 0.850 56 R HN 0.343 nan 8.270 nan 0.000 0.433 57 L N 0.536 121.705 121.223 -0.090 0.000 2.056 57 L HA -0.160 4.177 4.340 -0.004 0.000 0.207 57 L C 2.684 179.560 176.870 0.009 0.000 1.078 57 L CA 1.823 56.637 54.840 -0.042 0.000 0.749 57 L CB -0.644 41.390 42.059 -0.041 0.000 0.901 57 L HN 0.429 nan 8.230 nan 0.000 0.433 58 S N -0.457 115.254 115.700 0.019 0.000 2.382 58 S HA -0.210 4.257 4.470 -0.004 0.000 0.228 58 S C 1.948 176.539 174.600 -0.016 0.000 1.027 58 S CA 0.918 59.101 58.200 -0.028 0.000 0.991 58 S CB -0.697 62.467 63.200 -0.061 0.000 0.823 58 S HN 0.247 nan 8.310 nan 0.000 0.469 59 F N 2.288 122.234 119.950 -0.007 0.000 2.146 59 F HA 0.107 4.631 4.527 -0.004 0.000 0.298 59 F C 2.666 178.442 175.800 -0.040 0.000 1.096 59 F CA 1.433 59.436 58.000 0.006 0.000 1.275 59 F CB -0.422 38.627 39.000 0.081 0.000 1.008 59 F HN 0.286 nan 8.300 nan 0.000 0.480 60 E N -0.984 119.309 120.200 0.155 0.000 2.106 60 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 60 E C 2.069 178.664 176.600 -0.008 0.000 0.984 60 E CA 1.681 58.087 56.400 0.011 0.000 0.806 60 E CB -0.252 29.451 29.700 0.005 0.000 0.750 60 E HN 0.328 nan 8.360 nan 0.000 0.458 61 T N 0.628 115.212 114.554 0.050 0.000 2.720 61 T HA -0.152 4.196 4.350 -0.004 0.000 0.268 61 T C 2.146 176.861 174.700 0.024 0.000 1.037 61 T CA 1.271 63.408 62.100 0.062 0.000 1.144 61 T CB -0.250 68.620 68.868 0.004 0.000 0.864 61 T HN 0.018 nan 8.240 nan 0.000 0.444 62 S N 1.538 117.227 115.700 -0.019 0.000 2.359 62 S HA -0.139 4.329 4.470 -0.004 0.000 0.223 62 S C 2.162 176.761 174.600 -0.002 0.000 1.039 62 S CA 1.601 59.782 58.200 -0.033 0.000 1.042 62 S CB -0.484 62.678 63.200 -0.064 0.000 0.915 62 S HN 0.491 nan 8.310 nan 0.000 0.439 63 M N 0.337 119.927 119.600 -0.016 0.000 2.149 63 M HA -0.146 4.331 4.480 -0.004 0.000 0.261 63 M C 1.988 178.237 176.300 -0.084 0.000 1.064 63 M CA 1.418 56.676 55.300 -0.070 0.000 1.102 63 M CB -0.781 31.720 32.600 -0.166 0.000 1.369 63 M HN 0.312 nan 8.290 nan 0.000 0.408 64 H N -0.230 118.857 119.070 0.027 0.000 2.436 64 H HA 0.044 4.598 4.556 -0.004 0.000 0.294 64 H C 1.954 177.286 175.328 0.006 0.000 1.048 64 H CA 1.174 57.230 56.048 0.013 0.000 1.353 64 H CB -0.231 29.534 29.762 0.006 0.000 1.414 64 H HN 0.236 nan 8.280 nan 0.000 0.536 65 R N 0.445 121.012 120.500 0.112 0.000 2.339 65 R HA 0.076 4.413 4.340 -0.004 0.000 0.199 65 R C 0.960 177.288 176.300 0.047 0.000 1.018 65 R CA 0.267 56.404 56.100 0.060 0.000 1.036 65 R CB 0.091 30.405 30.300 0.024 0.000 0.899 65 R HN 0.212 nan 8.270 nan 0.000 0.473 66 L N -1.779 119.473 121.223 0.048 0.000 3.168 66 L HA 0.353 4.691 4.340 -0.004 0.000 0.277 66 L C 0.858 177.749 176.870 0.034 0.000 1.245 66 L CA 0.169 55.031 54.840 0.037 0.000 1.035 66 L CB 0.969 43.048 42.059 0.034 0.000 1.399 66 L HN 0.343 nan 8.230 nan 0.000 0.580 67 G N 0.818 109.647 108.800 0.049 0.000 2.189 67 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.267 67 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.267 67 G C 0.530 175.460 174.900 0.050 0.000 0.975 67 G CA 0.309 45.432 45.100 0.039 0.000 0.644 67 G HN 0.541 nan 8.290 nan 0.000 0.537 68 A N -0.123 122.728 122.820 0.051 0.000 2.386 68 A HA 0.738 5.056 4.320 -0.004 0.000 0.248 68 A C 0.742 178.367 177.584 0.067 0.000 1.082 68 A CA 0.959 53.021 52.037 0.041 0.000 0.789 68 A CB 0.697 19.703 19.000 0.010 0.000 1.025 68 A HN 0.926 nan 8.150 nan 0.000 0.490 69 S N -0.569 115.174 115.700 0.070 0.000 2.617 69 S HA 0.593 5.061 4.470 -0.004 0.000 0.283 69 S C -0.428 174.188 174.600 0.026 0.000 1.189 69 S CA -0.444 57.821 58.200 0.108 0.000 1.036 69 S CB 1.110 64.375 63.200 0.109 0.000 1.014 69 S HN 0.618 nan 8.310 nan 0.000 0.522 70 V N 3.434 123.377 119.914 0.048 0.000 2.656 70 V HA 0.715 4.832 4.120 -0.004 0.000 0.307 70 V C -0.309 175.808 176.094 0.037 0.000 1.051 70 V CA -0.723 61.565 62.300 -0.020 0.000 0.893 70 V CB 1.544 33.286 31.823 -0.135 0.000 0.999 70 V HN 0.742 nan 8.190 nan 0.000 0.426 71 V N 1.023 120.949 119.914 0.020 0.000 3.102 71 V HA 1.163 5.281 4.120 -0.004 0.000 0.312 71 V C 0.110 176.205 176.094 0.002 0.000 1.135 71 V CA 0.237 62.559 62.300 0.035 0.000 1.022 71 V CB 1.502 33.361 31.823 0.060 0.000 1.056 71 V HN 1.530 nan 8.190 nan 0.000 0.436 72 G N 1.192 110.004 108.800 0.021 0.000 2.403 72 G HA2 0.543 4.500 3.960 -0.004 0.000 0.223 72 G HA3 0.543 4.500 3.960 -0.004 0.000 0.223 72 G C -1.388 173.534 174.900 0.037 0.000 1.287 72 G CA 0.112 45.159 45.100 -0.088 0.000 0.982 72 G HN 2.257 nan 8.290 nan 0.000 0.471 73 F N -2.045 117.891 119.950 -0.023 0.000 2.725 73 F HA 0.746 5.270 4.527 -0.004 0.000 0.309 73 F C 0.468 176.244 175.800 -0.039 0.000 1.132 73 F CA -0.264 57.703 58.000 -0.054 0.000 0.957 73 F CB 1.091 40.030 39.000 -0.102 0.000 1.286 73 F HN 0.438 nan 8.300 nan 0.000 0.440 74 S N -0.890 114.929 115.700 0.197 0.000 2.503 74 S HA 0.173 4.640 4.470 -0.004 0.000 0.215 74 S C -0.602 174.091 174.600 0.156 0.000 1.003 74 S CA 0.545 58.806 58.200 0.102 0.000 0.910 74 S CB -0.039 63.158 63.200 -0.006 0.000 0.790 74 S HN 0.705 nan 8.310 nan 0.000 0.514 75 D N 0.380 120.879 120.400 0.165 0.000 2.970 75 D HA 0.328 4.965 4.640 -0.004 0.000 0.230 75 D C 0.445 176.685 176.300 -0.101 0.000 1.276 75 D CA -0.374 53.662 54.000 0.060 0.000 0.910 75 D CB 1.652 42.463 40.800 0.018 0.000 1.590 75 D HN -0.051 nan 8.370 nan 0.000 0.551 76 S N 1.796 117.416 115.700 -0.133 0.000 2.555 76 S HA 0.033 4.501 4.470 -0.004 0.000 0.230 76 S C 1.950 176.449 174.600 -0.168 0.000 0.978 76 S CA 0.449 58.484 58.200 -0.275 0.000 0.934 76 S CB 0.000 63.279 63.200 0.130 0.000 0.766 76 S HN 0.501 nan 8.310 nan 0.000 0.533 77 A N 2.484 125.247 122.820 -0.095 0.000 2.076 77 A HA -0.081 4.236 4.320 -0.004 0.000 0.220 77 A C 1.852 179.386 177.584 -0.084 0.000 1.160 77 A CA 1.539 53.539 52.037 -0.063 0.000 0.653 77 A CB -0.682 18.296 19.000 -0.036 0.000 0.801 77 A HN 0.680 nan 8.150 nan 0.000 0.455 78 N N -1.133 117.489 118.700 -0.130 0.000 2.205 78 N HA 0.055 4.793 4.740 -0.004 0.000 0.201 78 N C 0.063 175.479 175.510 -0.158 0.000 1.128 78 N CA 0.426 53.407 53.050 -0.115 0.000 0.867 78 N CB 0.453 38.887 38.487 -0.088 0.000 0.996 78 N HN 0.532 nan 8.380 nan 0.000 0.503 79 T N -2.317 112.085 114.554 -0.254 0.000 2.868 79 T HA 0.174 4.521 4.350 -0.004 0.000 0.292 79 T C 1.280 175.909 174.700 -0.118 0.000 1.028 79 T CA -0.565 61.378 62.100 -0.261 0.000 1.059 79 T CB 1.575 70.171 68.868 -0.454 0.000 0.991 79 T HN -0.176 nan 8.240 nan 0.000 0.531 80 S N 0.720 116.379 115.700 -0.068 0.000 2.419 80 S HA -0.090 4.377 4.470 -0.004 0.000 0.235 80 S C 1.819 176.404 174.600 -0.025 0.000 1.019 80 S CA 0.909 59.090 58.200 -0.032 0.000 0.982 80 S CB -0.691 62.504 63.200 -0.009 0.000 0.789 80 S HN 0.675 nan 8.310 nan 0.000 0.490 81 L N 1.646 122.858 121.223 -0.018 0.000 2.046 81 L HA -0.054 4.283 4.340 -0.004 0.000 0.208 81 L C 2.323 179.193 176.870 -0.001 0.000 1.077 81 L CA 1.662 56.507 54.840 0.007 0.000 0.747 81 L CB -0.933 41.171 42.059 0.074 0.000 0.896 81 L HN 0.358 nan 8.230 nan 0.000 0.432 82 G N -0.628 108.157 108.800 -0.024 0.000 2.418 82 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.217 82 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.217 82 G C 1.481 176.364 174.900 -0.027 0.000 1.158 82 G CA 0.894 45.975 45.100 -0.031 0.000 0.771 82 G HN 0.334 nan 8.290 nan 0.000 0.545 83 K N -0.754 119.628 120.400 -0.031 0.000 2.477 83 K HA 0.202 4.519 4.320 -0.004 0.000 0.208 83 K C 0.870 177.458 176.600 -0.019 0.000 1.117 83 K CA 0.008 56.280 56.287 -0.024 0.000 1.039 83 K CB 1.173 33.657 32.500 -0.027 0.000 0.937 83 K HN 0.202 nan 8.250 nan 0.000 0.570 84 K N 0.069 120.458 120.400 -0.018 0.000 2.483 84 K HA 0.136 4.453 4.320 -0.004 0.000 0.206 84 K C 0.375 176.966 176.600 -0.015 0.000 1.086 84 K CA 0.314 56.592 56.287 -0.015 0.000 1.052 84 K CB 1.489 33.981 32.500 -0.013 0.000 0.904 84 K HN 0.210 nan 8.250 nan 0.000 0.557 85 G N 2.752 111.542 108.800 -0.016 0.000 2.176 85 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.252 85 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.252 85 G C -0.142 174.744 174.900 -0.024 0.000 1.024 85 G CA 0.579 45.668 45.100 -0.019 0.000 0.755 85 G HN 0.453 nan 8.290 nan 0.000 0.507 86 E N 0.332 120.518 120.200 -0.023 0.000 2.392 86 E HA 0.524 4.871 4.350 -0.004 0.000 0.259 86 E C 1.028 177.599 176.600 -0.049 0.000 1.108 86 E CA 0.243 56.624 56.400 -0.031 0.000 0.916 86 E CB 0.456 30.144 29.700 -0.019 0.000 0.989 86 E HN 0.424 nan 8.360 nan 0.000 0.432 87 T N 2.541 117.048 114.554 -0.078 0.000 2.909 87 T HA 0.114 4.461 4.350 -0.004 0.000 0.286 87 T C 1.021 175.628 174.700 -0.156 0.000 1.002 87 T CA -0.629 61.398 62.100 -0.121 0.000 1.074 87 T CB 1.036 69.813 68.868 -0.151 0.000 0.984 87 T HN 0.565 nan 8.240 nan 0.000 0.495 88 L N 4.383 125.488 121.223 -0.196 0.000 2.079 88 L HA 0.126 4.463 4.340 -0.004 0.000 0.210 88 L C 2.617 179.320 176.870 -0.278 0.000 1.081 88 L CA 2.539 57.238 54.840 -0.235 0.000 0.752 88 L CB -1.225 40.629 42.059 -0.342 0.000 0.896 88 L HN 0.890 nan 8.230 nan 0.000 0.433 89 A N -0.351 122.205 122.820 -0.440 0.000 1.865 89 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 89 A C 2.000 179.264 177.584 -0.534 0.000 1.191 89 A CA 2.018 53.568 52.037 -0.811 0.000 0.623 89 A CB -1.067 17.064 19.000 -1.449 0.000 0.826 89 A HN 0.544 nan 8.150 nan 0.000 0.444 90 D N -0.727 119.461 120.400 -0.354 0.000 2.149 90 D HA -0.086 4.552 4.640 -0.004 0.000 0.198 90 D C 2.023 178.253 176.300 -0.116 0.000 0.990 90 D CA 1.676 55.563 54.000 -0.188 0.000 0.839 90 D CB -0.718 40.010 40.800 -0.121 0.000 0.948 90 D HN 0.407 nan 8.370 nan 0.000 0.460 91 T N 1.178 115.675 114.554 -0.095 0.000 2.607 91 T HA -0.140 4.207 4.350 -0.004 0.000 0.267 91 T C 1.860 176.553 174.700 -0.012 0.000 1.049 91 T CA 0.793 62.890 62.100 -0.004 0.000 1.162 91 T CB -0.160 68.762 68.868 0.091 0.000 0.863 91 T HN 0.092 nan 8.240 nan 0.000 0.424 92 I N 1.391 121.937 120.570 -0.039 0.000 2.454 92 I HA -0.092 4.076 4.170 -0.004 0.000 0.254 92 I C 2.575 178.674 176.117 -0.029 0.000 1.156 92 I CA 1.023 62.314 61.300 -0.015 0.000 1.433 92 I CB -1.512 36.485 38.000 -0.005 0.000 1.082 92 I HN 0.177 nan 8.210 nan 0.000 0.432 93 S N 1.044 116.714 115.700 -0.050 0.000 2.356 93 S HA -0.122 4.345 4.470 -0.004 0.000 0.223 93 S C 2.209 176.758 174.600 -0.086 0.000 1.032 93 S CA 1.726 59.917 58.200 -0.014 0.000 1.005 93 S CB -0.351 62.847 63.200 -0.004 0.000 0.867 93 S HN 0.473 nan 8.310 nan 0.000 0.449 94 V N 0.420 120.252 119.914 -0.136 0.000 2.358 94 V HA -0.031 4.087 4.120 -0.004 0.000 0.246 94 V C 1.934 177.669 176.094 -0.597 0.000 1.047 94 V CA 1.389 63.522 62.300 -0.278 0.000 1.035 94 V CB -0.966 30.741 31.823 -0.193 0.000 0.658 94 V HN 0.441 nan 8.190 nan 0.000 0.452 95 I N 2.328 122.655 120.570 -0.406 0.000 2.361 95 I HA -0.198 3.969 4.170 -0.004 0.000 0.251 95 I C 2.807 178.750 176.117 -0.290 0.000 1.133 95 I CA 1.792 62.840 61.300 -0.420 0.000 1.413 95 I CB -0.466 37.476 38.000 -0.096 0.000 1.073 95 I HN 0.515 nan 8.210 nan 0.000 0.424 96 S N -0.043 115.558 115.700 -0.165 0.000 2.419 96 S HA -0.196 4.271 4.470 -0.004 0.000 0.235 96 S C 1.957 176.522 174.600 -0.058 0.000 1.019 96 S CA 1.630 59.791 58.200 -0.066 0.000 0.982 96 S CB -1.166 62.025 63.200 -0.015 0.000 0.789 96 S HN 0.630 nan 8.310 nan 0.000 0.490 97 T N -1.917 112.555 114.554 -0.136 0.000 3.160 97 T HA 0.099 4.446 4.350 -0.004 0.000 0.257 97 T C 1.090 175.907 174.700 0.195 0.000 1.147 97 T CA 0.255 62.352 62.100 -0.005 0.000 1.064 97 T CB -0.418 68.451 68.868 0.002 0.000 0.949 97 T HN 0.441 nan 8.240 nan 0.000 0.526 98 Y N 1.167 121.488 120.300 0.035 0.000 2.539 98 Y HA 0.458 5.006 4.550 -0.004 0.000 0.284 98 Y C 1.359 177.276 175.900 0.028 0.000 1.134 98 Y CA -1.032 57.087 58.100 0.032 0.000 1.251 98 Y CB -0.226 38.255 38.460 0.036 0.000 1.260 98 Y HN 0.307 nan 8.280 nan 0.000 0.528 99 V N -2.482 117.540 119.914 0.180 0.000 3.166 99 V HA 0.527 4.645 4.120 -0.004 0.000 0.317 99 V C 0.374 176.509 176.094 0.068 0.000 1.136 99 V CA -0.701 61.665 62.300 0.109 0.000 1.035 99 V CB 2.118 33.993 31.823 0.087 0.000 1.110 99 V HN -0.049 nan 8.190 nan 0.000 0.450 100 D N 0.639 121.071 120.400 0.054 0.000 2.355 100 D HA 0.487 5.125 4.640 -0.004 0.000 0.206 100 D C 0.554 176.869 176.300 0.025 0.000 1.010 100 D CA 1.498 55.523 54.000 0.041 0.000 0.875 100 D CB 1.292 42.123 40.800 0.052 0.000 0.966 100 D HN 0.972 nan 8.370 nan 0.000 0.512 101 A N 0.215 123.048 122.820 0.021 0.000 2.604 101 A HA 0.646 4.963 4.320 -0.004 0.000 0.295 101 A C -1.565 176.010 177.584 -0.015 0.000 1.067 101 A CA -0.580 51.463 52.037 0.009 0.000 0.683 101 A CB 1.269 20.277 19.000 0.014 0.000 1.281 101 A HN 0.004 nan 8.150 nan 0.000 0.407 102 I N 1.691 122.245 120.570 -0.027 0.000 2.411 102 I HA 0.354 4.521 4.170 -0.004 0.000 0.284 102 I C -0.841 175.194 176.117 -0.136 0.000 1.012 102 I CA -0.841 60.416 61.300 -0.071 0.000 1.119 102 I CB 1.901 39.877 38.000 -0.040 0.000 1.261 102 I HN 0.331 nan 8.210 nan 0.000 0.448 103 V N 7.782 127.555 119.914 -0.236 0.000 2.364 103 V HA 0.450 4.567 4.120 -0.004 0.000 0.272 103 V C 0.122 175.969 176.094 -0.411 0.000 1.036 103 V CA -0.320 61.744 62.300 -0.394 0.000 0.880 103 V CB 1.061 32.486 31.823 -0.664 0.000 0.991 103 V HN 0.739 nan 8.190 nan 0.000 0.460 104 M N 4.310 123.683 119.600 -0.377 0.000 2.386 104 M HA 0.717 5.194 4.480 -0.004 0.000 0.293 104 M C -0.897 175.158 176.300 -0.409 0.000 1.120 104 M CA -0.775 54.290 55.300 -0.392 0.000 0.909 104 M CB 2.388 34.941 32.600 -0.078 0.000 1.661 104 M HN 0.445 nan 8.290 nan 0.000 0.452 105 R N 1.827 121.979 120.500 -0.579 0.000 2.460 105 R HA 0.566 4.903 4.340 -0.004 0.000 0.303 105 R C -1.668 174.661 176.300 0.049 0.000 0.968 105 R CA -0.348 55.546 56.100 -0.343 0.000 0.889 105 R CB 1.125 31.129 30.300 -0.494 0.000 1.123 105 R HN 0.913 nan 8.270 nan 0.000 0.455 106 H N 4.806 123.865 119.070 -0.019 0.000 2.974 106 H HA 0.240 4.793 4.556 -0.004 0.000 0.366 106 H C -2.176 173.164 175.328 0.019 0.000 1.155 106 H CA -1.875 54.203 56.048 0.050 0.000 1.186 106 H CB 2.800 32.535 29.762 -0.046 0.000 1.799 106 H HN 0.462 nan 8.280 nan 0.000 0.541 107 P HA -0.090 nan 4.420 nan 0.000 0.222 107 P C -0.306 177.078 177.300 0.140 0.000 1.147 107 P CA 0.968 64.061 63.100 -0.012 0.000 0.790 107 P CB 0.996 32.628 31.700 -0.112 0.000 0.780 108 Q N -0.350 119.677 119.800 0.378 0.000 2.359 108 Q HA 0.393 4.731 4.340 -0.004 0.000 0.275 108 Q C -0.533 175.522 176.000 0.091 0.000 1.082 108 Q CA -0.831 55.080 55.803 0.180 0.000 0.849 108 Q CB 1.240 30.053 28.738 0.126 0.000 1.377 108 Q HN -0.080 nan 8.270 nan 0.000 0.452 109 E N -0.083 120.142 120.200 0.042 0.000 2.331 109 E HA 0.423 4.770 4.350 -0.004 0.000 0.272 109 E C 0.333 176.911 176.600 -0.036 0.000 1.036 109 E CA 0.599 57.008 56.400 0.014 0.000 0.864 109 E CB 0.838 30.555 29.700 0.028 0.000 1.035 109 E HN 0.783 nan 8.360 nan 0.000 0.408 110 G N 1.936 110.710 108.800 -0.044 0.000 2.143 110 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.248 110 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.248 110 G C 0.971 175.806 174.900 -0.109 0.000 0.991 110 G CA 0.469 45.530 45.100 -0.066 0.000 0.689 110 G HN 0.637 nan 8.290 nan 0.000 0.522 111 A N -0.162 122.565 122.820 -0.154 0.000 1.930 111 A HA 0.423 4.741 4.320 -0.004 0.000 0.217 111 A C 2.790 180.245 177.584 -0.215 0.000 1.175 111 A CA 2.440 54.303 52.037 -0.291 0.000 0.627 111 A CB -0.706 18.005 19.000 -0.482 0.000 0.815 111 A HN 1.761 nan 8.150 nan 0.000 0.443 112 A N -0.408 122.330 122.820 -0.137 0.000 1.898 112 A HA -0.058 4.259 4.320 -0.004 0.000 0.216 112 A C 2.135 179.647 177.584 -0.121 0.000 1.181 112 A CA 1.888 53.859 52.037 -0.110 0.000 0.620 112 A CB -0.447 18.509 19.000 -0.073 0.000 0.819 112 A HN 0.409 nan 8.150 nan 0.000 0.442 113 R N 0.007 120.446 120.500 -0.103 0.000 2.132 113 R HA -0.174 4.163 4.340 -0.004 0.000 0.233 113 R C 2.051 178.294 176.300 -0.096 0.000 1.125 113 R CA 1.898 57.937 56.100 -0.102 0.000 0.914 113 R CB -1.215 29.040 30.300 -0.075 0.000 0.845 113 R HN 0.428 nan 8.270 nan 0.000 0.431 114 L N -0.053 121.134 121.223 -0.059 0.000 2.095 114 L HA -0.333 4.004 4.340 -0.004 0.000 0.229 114 L C 2.030 178.975 176.870 0.125 0.000 1.097 114 L CA 2.778 57.635 54.840 0.028 0.000 0.813 114 L CB -1.333 40.695 42.059 -0.052 0.000 0.907 114 L HN 0.465 nan 8.230 nan 0.000 0.445 115 A N -0.887 121.934 122.820 0.002 0.000 1.933 115 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 115 A C 2.203 179.781 177.584 -0.012 0.000 1.175 115 A CA 2.287 54.344 52.037 0.033 0.000 0.628 115 A CB -0.960 18.007 19.000 -0.054 0.000 0.814 115 A HN 0.703 nan 8.150 nan 0.000 0.444 116 T N -1.666 112.772 114.554 -0.194 0.000 2.962 116 T HA -0.110 4.237 4.350 -0.004 0.000 0.270 116 T C 1.323 175.889 174.700 -0.224 0.000 1.088 116 T CA 1.353 63.216 62.100 -0.394 0.000 1.127 116 T CB -0.444 67.974 68.868 -0.750 0.000 0.883 116 T HN 0.620 nan 8.240 nan 0.000 0.493 117 E N 0.178 120.247 120.200 -0.219 0.000 2.338 117 E HA 0.002 4.349 4.350 -0.004 0.000 0.197 117 E C 0.749 176.857 176.600 -0.819 0.000 1.007 117 E CA 0.849 56.941 56.400 -0.513 0.000 0.849 117 E CB -0.139 29.161 29.700 -0.665 0.000 0.774 117 E HN 0.728 nan 8.360 nan 0.000 0.506 118 F N -0.955 118.949 119.950 -0.076 0.000 2.834 118 F HA 0.053 4.577 4.527 -0.004 0.000 0.332 118 F C 2.330 178.102 175.800 -0.047 0.000 1.056 118 F CA 0.165 58.132 58.000 -0.057 0.000 1.178 118 F CB 0.112 39.075 39.000 -0.062 0.000 1.037 118 F HN -0.103 nan 8.300 nan 0.000 0.580 119 S N 0.291 116.051 115.700 0.099 0.000 2.419 119 S HA 0.159 4.626 4.470 -0.004 0.000 0.235 119 S C 1.689 176.328 174.600 0.064 0.000 1.019 119 S CA 1.253 59.494 58.200 0.069 0.000 0.982 119 S CB -0.777 62.455 63.200 0.054 0.000 0.789 119 S HN 0.690 nan 8.310 nan 0.000 0.490 120 G N 2.647 111.476 108.800 0.049 0.000 2.509 120 G HA2 -0.427 3.531 3.960 -0.004 0.000 0.259 120 G HA3 -0.427 3.531 3.960 -0.004 0.000 0.259 120 G C 0.594 175.522 174.900 0.047 0.000 1.169 120 G CA 0.399 45.519 45.100 0.032 0.000 0.953 120 G HN 0.617 nan 8.290 nan 0.000 0.563 121 N N 0.636 119.344 118.700 0.013 0.000 2.244 121 N HA -0.054 4.683 4.740 -0.004 0.000 0.183 121 N C 1.325 176.813 175.510 -0.036 0.000 1.016 121 N CA 1.798 54.833 53.050 -0.025 0.000 0.866 121 N CB -0.342 38.126 38.487 -0.032 0.000 0.980 121 N HN 0.806 nan 8.380 nan 0.000 0.430 122 V N 4.435 124.356 119.914 0.012 0.000 2.434 122 V HA 0.108 4.225 4.120 -0.004 0.000 0.281 122 V C -1.961 174.182 176.094 0.082 0.000 1.005 122 V CA -0.979 61.335 62.300 0.022 0.000 1.089 122 V CB 0.139 31.983 31.823 0.035 0.000 0.978 122 V HN 0.281 nan 8.190 nan 0.000 0.474 123 P HA 0.196 nan 4.420 nan 0.000 0.271 123 P C -0.588 176.848 177.300 0.226 0.000 1.216 123 P CA -0.050 63.074 63.100 0.040 0.000 0.776 123 P CB 1.200 32.840 31.700 -0.101 0.000 0.881 124 V N 4.639 124.840 119.914 0.479 0.000 2.417 124 V HA 0.311 4.429 4.120 -0.004 0.000 0.291 124 V C 0.426 176.575 176.094 0.092 0.000 1.024 124 V CA -0.594 61.792 62.300 0.143 0.000 0.861 124 V CB 1.254 33.055 31.823 -0.037 0.000 0.985 124 V HN 0.364 nan 8.190 nan 0.000 0.436 125 L N 4.339 125.568 121.223 0.010 0.000 2.298 125 L HA 0.492 4.829 4.340 -0.004 0.000 0.284 125 L C 0.031 176.877 176.870 -0.041 0.000 1.013 125 L CA -0.501 54.349 54.840 0.016 0.000 0.824 125 L CB 1.519 43.588 42.059 0.016 0.000 1.221 125 L HN 0.574 nan 8.230 nan 0.000 0.418 126 N N 2.469 121.181 118.700 0.019 0.000 2.411 126 N HA 0.230 4.968 4.740 -0.004 0.000 0.259 126 N C 0.396 175.927 175.510 0.034 0.000 1.103 126 N CA -0.018 53.028 53.050 -0.006 0.000 0.954 126 N CB 1.817 40.318 38.487 0.023 0.000 1.085 126 N HN 0.689 nan 8.380 nan 0.000 0.485 127 A N 2.447 125.216 122.820 -0.084 0.000 2.307 127 A HA 0.497 4.814 4.320 -0.004 0.000 0.218 127 A C 0.676 178.132 177.584 -0.213 0.000 1.228 127 A CA 0.362 52.383 52.037 -0.027 0.000 0.857 127 A CB -0.638 18.236 19.000 -0.208 0.000 0.897 127 A HN 0.894 nan 8.150 nan 0.000 0.495 128 G N 0.818 109.494 108.800 -0.208 0.000 2.621 128 G HA2 0.354 4.311 3.960 -0.004 0.000 0.355 128 G HA3 0.354 4.311 3.960 -0.004 0.000 0.355 128 G C -1.657 173.190 174.900 -0.089 0.000 1.509 128 G CA -0.237 44.707 45.100 -0.261 0.000 1.000 128 G HN 0.432 nan 8.290 nan 0.000 0.646 129 D N 1.840 122.227 120.400 -0.022 0.000 2.446 129 D HA 0.590 5.227 4.640 -0.004 0.000 0.251 129 D C 1.164 177.496 176.300 0.053 0.000 1.137 129 D CA 0.521 54.536 54.000 0.024 0.000 0.890 129 D CB 0.719 41.523 40.800 0.006 0.000 1.071 129 D HN 1.831 nan 8.370 nan 0.000 0.528 130 G N 3.026 111.867 108.800 0.067 0.000 2.611 130 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.301 130 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.301 130 G C 0.905 175.861 174.900 0.094 0.000 1.233 130 G CA 0.573 45.726 45.100 0.087 0.000 0.993 130 G HN 0.649 nan 8.290 nan 0.000 0.553 131 S N 1.090 116.875 115.700 0.143 0.000 2.562 131 S HA 0.079 4.547 4.470 -0.004 0.000 0.221 131 S C 1.468 176.202 174.600 0.223 0.000 0.975 131 S CA 0.941 59.242 58.200 0.168 0.000 0.918 131 S CB -0.036 63.325 63.200 0.267 0.000 0.772 131 S HN 0.669 nan 8.310 nan 0.000 0.531 132 N N 1.671 120.479 118.700 0.180 0.000 2.254 132 N HA 0.094 4.831 4.740 -0.004 0.000 0.252 132 N C 0.454 176.077 175.510 0.189 0.000 1.311 132 N CA 0.457 53.630 53.050 0.205 0.000 0.931 132 N CB -0.064 38.487 38.487 0.107 0.000 1.088 132 N HN 0.106 nan 8.380 nan 0.000 0.421 133 Q N -0.271 119.618 119.800 0.148 0.000 2.318 133 Q HA 0.161 4.498 4.340 -0.004 0.000 0.222 133 Q C -0.655 175.453 176.000 0.179 0.000 1.003 133 Q CA 0.155 56.054 55.803 0.160 0.000 0.936 133 Q CB 0.770 29.584 28.738 0.126 0.000 1.204 133 Q HN 0.558 nan 8.270 nan 0.000 0.524 134 H N 0.088 119.213 119.070 0.093 0.000 2.922 134 H HA 0.219 4.773 4.556 -0.004 0.000 0.219 134 H C -2.329 173.065 175.328 0.110 0.000 1.356 134 H CA -1.663 54.447 56.048 0.103 0.000 1.424 134 H CB 0.392 30.214 29.762 0.100 0.000 2.045 134 H HN 0.266 nan 8.280 nan 0.000 0.595 135 P HA -0.129 nan 4.420 nan 0.000 0.215 135 P C 1.800 179.183 177.300 0.139 0.000 1.157 135 P CA 2.302 65.504 63.100 0.170 0.000 0.859 135 P CB 0.164 31.961 31.700 0.161 0.000 0.786 136 T N -2.219 112.454 114.554 0.198 0.000 2.803 136 T HA -0.261 4.086 4.350 -0.004 0.000 0.269 136 T C 2.049 176.754 174.700 0.009 0.000 1.052 136 T CA 1.571 63.747 62.100 0.127 0.000 1.136 136 T CB -1.010 67.986 68.868 0.212 0.000 0.864 136 T HN -0.005 nan 8.240 nan 0.000 0.467 137 Q N 1.149 120.868 119.800 -0.136 0.000 2.050 137 Q HA -0.073 4.265 4.340 -0.004 0.000 0.202 137 Q C 2.410 178.362 176.000 -0.080 0.000 0.980 137 Q CA 2.427 58.035 55.803 -0.325 0.000 0.840 137 Q CB -1.094 27.077 28.738 -0.944 0.000 0.898 137 Q HN 0.573 nan 8.270 nan 0.000 0.424 138 T N 1.179 115.715 114.554 -0.030 0.000 2.720 138 T HA -0.119 4.228 4.350 -0.004 0.000 0.268 138 T C 1.642 176.386 174.700 0.072 0.000 1.037 138 T CA 1.382 63.501 62.100 0.032 0.000 1.144 138 T CB -0.275 68.625 68.868 0.054 0.000 0.864 138 T HN 0.238 nan 8.240 nan 0.000 0.444 139 L N 0.860 122.127 121.223 0.073 0.000 2.012 139 L HA -0.140 4.197 4.340 -0.004 0.000 0.210 139 L C 2.562 179.506 176.870 0.124 0.000 1.073 139 L CA 1.561 56.459 54.840 0.097 0.000 0.748 139 L CB -0.942 41.158 42.059 0.067 0.000 0.891 139 L HN 0.371 nan 8.230 nan 0.000 0.431 140 L N -2.649 118.625 121.223 0.085 0.000 2.131 140 L HA -0.117 4.220 4.340 -0.004 0.000 0.210 140 L C 1.968 178.975 176.870 0.229 0.000 1.092 140 L CA 1.561 56.484 54.840 0.138 0.000 0.759 140 L CB -0.912 41.189 42.059 0.069 0.000 0.903 140 L HN 0.087 nan 8.230 nan 0.000 0.435 141 D N 1.080 121.590 120.400 0.183 0.000 2.088 141 D HA -0.179 4.458 4.640 -0.004 0.000 0.191 141 D C 2.392 178.808 176.300 0.194 0.000 0.992 141 D CA 1.981 56.114 54.000 0.222 0.000 0.831 141 D CB -0.458 40.458 40.800 0.194 0.000 0.973 141 D HN 0.398 nan 8.370 nan 0.000 0.447 142 L N -0.016 121.292 121.223 0.141 0.000 2.021 142 L HA -0.223 4.114 4.340 -0.004 0.000 0.215 142 L C 2.511 179.455 176.870 0.123 0.000 1.074 142 L CA 1.077 55.968 54.840 0.085 0.000 0.760 142 L CB -0.493 41.609 42.059 0.072 0.000 0.889 142 L HN -0.023 nan 8.230 nan 0.000 0.433 143 F N 0.579 120.564 119.950 0.059 0.000 2.120 143 F HA -0.284 4.241 4.527 -0.004 0.000 0.300 143 F C 2.445 178.300 175.800 0.092 0.000 1.095 143 F CA 2.209 60.252 58.000 0.071 0.000 1.249 143 F CB -0.347 38.713 39.000 0.100 0.000 0.995 143 F HN -0.008 nan 8.300 nan 0.000 0.480 144 T N 0.741 115.455 114.554 0.267 0.000 2.812 144 T HA -0.096 4.252 4.350 -0.004 0.000 0.264 144 T C 2.096 176.854 174.700 0.097 0.000 1.042 144 T CA 1.569 63.811 62.100 0.236 0.000 1.140 144 T CB -0.398 68.685 68.868 0.357 0.000 0.870 144 T HN 0.219 nan 8.240 nan 0.000 0.445 145 I N 1.408 122.023 120.570 0.076 0.000 2.163 145 I HA -0.262 3.905 4.170 -0.004 0.000 0.243 145 I C 2.817 178.884 176.117 -0.083 0.000 1.085 145 I CA 1.558 62.859 61.300 0.001 0.000 1.347 145 I CB -0.329 37.669 38.000 -0.002 0.000 1.044 145 I HN 0.278 nan 8.210 nan 0.000 0.408 146 Q N 1.057 120.788 119.800 -0.114 0.000 2.119 146 Q HA -0.262 4.075 4.340 -0.004 0.000 0.201 146 Q C 2.096 177.980 176.000 -0.193 0.000 0.972 146 Q CA 1.787 57.493 55.803 -0.162 0.000 0.847 146 Q CB -0.321 28.311 28.738 -0.176 0.000 0.903 146 Q HN 0.460 nan 8.270 nan 0.000 0.433 147 E N -0.375 119.683 120.200 -0.236 0.000 2.070 147 E HA -0.223 4.124 4.350 -0.004 0.000 0.197 147 E C 1.499 177.993 176.600 -0.176 0.000 1.004 147 E CA 2.135 58.401 56.400 -0.224 0.000 0.805 147 E CB -0.069 29.542 29.700 -0.148 0.000 0.744 147 E HN 0.688 nan 8.360 nan 0.000 0.451 148 T N -2.595 111.839 114.554 -0.201 0.000 3.044 148 T HA 0.109 4.456 4.350 -0.004 0.000 0.250 148 T C 1.464 176.033 174.700 -0.219 0.000 1.081 148 T CA -0.036 61.885 62.100 -0.299 0.000 1.040 148 T CB 0.514 69.078 68.868 -0.506 0.000 0.962 148 T HN -0.006 nan 8.240 nan 0.000 0.506 149 Q N 0.230 119.935 119.800 -0.159 0.000 2.288 149 Q HA 0.350 4.687 4.340 -0.004 0.000 0.256 149 Q C 1.760 177.698 176.000 -0.103 0.000 0.835 149 Q CA 0.882 56.613 55.803 -0.120 0.000 0.958 149 Q CB 0.731 29.409 28.738 -0.099 0.000 1.125 149 Q HN 0.652 nan 8.270 nan 0.000 0.513 150 G N 2.405 111.138 108.800 -0.113 0.000 2.176 150 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.253 150 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.253 150 G C 0.226 175.076 174.900 -0.085 0.000 0.979 150 G CA 0.583 45.626 45.100 -0.095 0.000 0.641 150 G HN 0.389 nan 8.290 nan 0.000 0.530 151 R N -1.643 118.798 120.500 -0.098 0.000 2.741 151 R HA 0.644 4.981 4.340 -0.004 0.000 0.276 151 R C -0.452 175.755 176.300 -0.156 0.000 1.028 151 R CA -0.768 55.275 56.100 -0.096 0.000 0.865 151 R CB -0.061 30.202 30.300 -0.062 0.000 1.268 151 R HN 0.281 nan 8.270 nan 0.000 0.475 152 L N -0.046 121.052 121.223 -0.210 0.000 2.966 152 L HA 0.350 4.687 4.340 -0.004 0.000 0.262 152 L C -0.823 175.876 176.870 -0.285 0.000 1.165 152 L CA -0.346 54.247 54.840 -0.412 0.000 0.978 152 L CB 0.469 41.954 42.059 -0.958 0.000 1.337 152 L HN 0.598 nan 8.230 nan 0.000 0.563 153 D N -0.449 119.903 120.400 -0.080 0.000 2.217 153 D HA 0.295 4.932 4.640 -0.004 0.000 0.248 153 D C -0.055 176.214 176.300 -0.052 0.000 1.008 153 D CA -0.644 53.363 54.000 0.012 0.000 0.914 153 D CB 0.398 41.250 40.800 0.087 0.000 1.182 153 D HN -0.082 nan 8.370 nan 0.000 0.451 154 N N 0.156 118.812 118.700 -0.075 0.000 2.746 154 N HA -0.174 4.563 4.740 -0.004 0.000 0.250 154 N C -1.142 174.281 175.510 -0.146 0.000 1.055 154 N CA 0.408 53.390 53.050 -0.112 0.000 0.699 154 N CB -1.296 37.160 38.487 -0.050 0.000 0.919 154 N HN 0.454 nan 8.380 nan 0.000 0.548 155 L N 0.392 121.479 121.223 -0.226 0.000 2.330 155 L HA 0.394 4.731 4.340 -0.004 0.000 0.271 155 L C 0.710 177.372 176.870 -0.346 0.000 1.013 155 L CA -0.746 53.981 54.840 -0.189 0.000 0.816 155 L CB 1.366 43.332 42.059 -0.154 0.000 1.287 155 L HN 0.151 nan 8.230 nan 0.000 0.435 156 H N 2.094 121.125 119.070 -0.065 0.000 2.641 156 H HA 0.335 4.889 4.556 -0.004 0.000 0.295 156 H C -1.036 174.323 175.328 0.051 0.000 1.070 156 H CA -0.350 55.715 56.048 0.027 0.000 1.257 156 H CB 1.511 31.366 29.762 0.156 0.000 1.393 156 H HN 0.139 nan 8.280 nan 0.000 0.464 157 V N 3.015 122.952 119.914 0.038 0.000 2.378 157 V HA 0.403 4.521 4.120 -0.004 0.000 0.288 157 V C 0.089 176.363 176.094 0.300 0.000 1.016 157 V CA -0.776 61.587 62.300 0.105 0.000 0.840 157 V CB 1.374 33.167 31.823 -0.050 0.000 0.994 157 V HN 0.835 nan 8.190 nan 0.000 0.431 158 A N 6.852 129.868 122.820 0.327 0.000 2.258 158 A HA 0.846 5.163 4.320 -0.004 0.000 0.316 158 A C -0.397 177.391 177.584 0.339 0.000 1.279 158 A CA -0.487 51.760 52.037 0.350 0.000 0.876 158 A CB 0.579 19.697 19.000 0.196 0.000 1.170 158 A HN 0.816 nan 8.150 nan 0.000 0.520 159 M N 3.681 123.535 119.600 0.423 0.000 2.066 159 M HA 0.357 4.834 4.480 -0.004 0.000 0.340 159 M C -0.919 175.521 176.300 0.233 0.000 1.053 159 M CA -0.345 55.158 55.300 0.338 0.000 0.983 159 M CB 1.479 34.254 32.600 0.290 0.000 1.520 159 M HN 0.402 nan 8.290 nan 0.000 0.428 160 V N 2.457 122.464 119.914 0.154 0.000 2.732 160 V HA 0.984 5.101 4.120 -0.004 0.000 0.310 160 V C 0.612 176.772 176.094 0.110 0.000 1.053 160 V CA -0.069 62.279 62.300 0.081 0.000 0.957 160 V CB 1.400 33.238 31.823 0.026 0.000 1.018 160 V HN 1.089 nan 8.190 nan 0.000 0.452 161 G N 2.916 111.828 108.800 0.186 0.000 2.384 161 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.200 161 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.200 161 G C -0.918 174.078 174.900 0.159 0.000 1.205 161 G CA -0.095 45.111 45.100 0.178 0.000 1.116 161 G HN 0.758 nan 8.290 nan 0.000 0.547 162 D N 1.297 121.764 120.400 0.112 0.000 2.339 162 D HA 0.519 5.157 4.640 -0.004 0.000 0.241 162 D C 1.481 177.828 176.300 0.079 0.000 1.183 162 D CA -0.187 53.885 54.000 0.119 0.000 0.859 162 D CB 0.579 41.458 40.800 0.131 0.000 1.067 162 D HN 0.411 nan 8.370 nan 0.000 0.484 163 L N 3.480 124.737 121.223 0.057 0.000 2.609 163 L HA 0.169 4.507 4.340 -0.004 0.000 0.230 163 L C 2.277 179.195 176.870 0.079 0.000 1.087 163 L CA -0.253 54.587 54.840 -0.000 0.000 0.874 163 L CB 0.072 42.059 42.059 -0.120 0.000 1.114 163 L HN 0.302 nan 8.230 nan 0.000 0.488 164 K N 0.777 121.203 120.400 0.043 0.000 2.057 164 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 164 K C 1.368 177.930 176.600 -0.063 0.000 1.050 164 K CA 1.712 57.964 56.287 -0.060 0.000 0.935 164 K CB 0.057 32.433 32.500 -0.207 0.000 0.715 164 K HN 0.234 nan 8.250 nan 0.000 0.439 165 Y N -0.424 119.930 120.300 0.091 0.000 2.467 165 Y HA 0.269 4.816 4.550 -0.004 0.000 0.250 165 Y C 0.878 176.682 175.900 -0.160 0.000 1.155 165 Y CA -0.138 57.976 58.100 0.024 0.000 1.249 165 Y CB 0.920 39.401 38.460 0.034 0.000 1.146 165 Y HN 0.009 nan 8.280 nan 0.000 0.524 166 G N 1.510 110.203 108.800 -0.178 0.000 2.621 166 G HA2 0.161 4.118 3.960 -0.004 0.000 0.306 166 G HA3 0.161 4.118 3.960 -0.004 0.000 0.306 166 G C 1.015 175.518 174.900 -0.660 0.000 0.893 166 G CA -0.536 44.409 45.100 -0.259 0.000 1.486 166 G HN 0.489 nan 8.290 nan 0.000 0.477 167 R N 1.337 121.607 120.500 -0.384 0.000 2.105 167 R HA -0.178 4.159 4.340 -0.004 0.000 0.239 167 R C 2.280 178.563 176.300 -0.028 0.000 1.135 167 R CA 2.002 57.970 56.100 -0.220 0.000 0.967 167 R CB -1.294 29.021 30.300 0.024 0.000 0.861 167 R HN 0.465 nan 8.270 nan 0.000 0.442 168 T N 0.628 115.218 114.554 0.059 0.000 2.624 168 T HA -0.208 4.140 4.350 -0.004 0.000 0.268 168 T C 2.147 176.854 174.700 0.012 0.000 1.041 168 T CA 2.142 64.311 62.100 0.114 0.000 1.159 168 T CB -0.961 68.038 68.868 0.219 0.000 0.863 168 T HN 0.323 nan 8.240 nan 0.000 0.434 169 V N -0.685 119.208 119.914 -0.035 0.000 2.871 169 V HA 0.022 4.139 4.120 -0.004 0.000 0.256 169 V C 2.338 178.420 176.094 -0.020 0.000 1.082 169 V CA 1.178 63.424 62.300 -0.090 0.000 1.105 169 V CB -1.403 30.372 31.823 -0.081 0.000 0.713 169 V HN 0.620 nan 8.190 nan 0.000 0.473 170 H N 1.361 120.373 119.070 -0.097 0.000 2.267 170 H HA -0.136 4.417 4.556 -0.005 0.000 0.297 170 H C 2.706 177.987 175.328 -0.080 0.000 1.080 170 H CA 1.733 57.716 56.048 -0.108 0.000 1.278 170 H CB -0.103 29.651 29.762 -0.013 0.000 1.365 170 H HN 0.491 nan 8.280 nan 0.000 0.489 171 S N 0.819 116.595 115.700 0.128 0.000 2.351 171 S HA -0.157 4.310 4.470 -0.004 0.000 0.220 171 S C 2.207 176.822 174.600 0.025 0.000 1.035 171 S CA 1.244 59.492 58.200 0.081 0.000 1.031 171 S CB -0.428 62.836 63.200 0.106 0.000 0.928 171 S HN 0.216 nan 8.310 nan 0.000 0.433 172 L N 1.564 122.774 121.223 -0.022 0.000 2.131 172 L HA -0.078 4.259 4.340 -0.004 0.000 0.210 172 L C 2.203 179.054 176.870 -0.031 0.000 1.092 172 L CA 1.676 56.486 54.840 -0.049 0.000 0.759 172 L CB -1.030 40.910 42.059 -0.199 0.000 0.903 172 L HN 0.203 nan 8.230 nan 0.000 0.435 173 T N -0.590 113.893 114.554 -0.118 0.000 2.746 173 T HA -0.198 4.150 4.350 -0.004 0.000 0.267 173 T C 1.796 176.393 174.700 -0.172 0.000 1.039 173 T CA 1.745 63.690 62.100 -0.258 0.000 1.142 173 T CB -0.168 68.441 68.868 -0.431 0.000 0.866 173 T HN 0.515 nan 8.240 nan 0.000 0.444 174 Q N 0.509 120.249 119.800 -0.101 0.000 2.181 174 Q HA -0.074 4.263 4.340 -0.004 0.000 0.205 174 Q C 2.632 178.667 176.000 0.059 0.000 0.980 174 Q CA 1.425 57.208 55.803 -0.033 0.000 0.862 174 Q CB -0.276 28.459 28.738 -0.006 0.000 0.905 174 Q HN 0.554 nan 8.270 nan 0.000 0.429 175 A N 0.937 123.820 122.820 0.104 0.000 1.854 175 A HA -0.095 4.223 4.320 -0.004 0.000 0.214 175 A C 2.003 179.816 177.584 0.381 0.000 1.192 175 A CA 0.937 53.098 52.037 0.208 0.000 0.611 175 A CB -0.529 18.578 19.000 0.178 0.000 0.832 175 A HN 0.273 nan 8.150 nan 0.000 0.442 176 L N -0.332 121.112 121.223 0.368 0.000 2.465 176 L HA 0.027 4.365 4.340 -0.004 0.000 0.224 176 L C 2.571 179.762 176.870 0.535 0.000 1.145 176 L CA 0.647 55.790 54.840 0.506 0.000 0.834 176 L CB -0.361 41.900 42.059 0.336 0.000 0.944 176 L HN 0.363 nan 8.230 nan 0.000 0.451 177 A N 0.156 123.203 122.820 0.378 0.000 2.168 177 A HA -0.092 4.225 4.320 -0.004 0.000 0.215 177 A C 2.107 179.781 177.584 0.150 0.000 1.152 177 A CA 0.884 53.077 52.037 0.259 0.000 0.716 177 A CB -0.276 18.777 19.000 0.089 0.000 0.794 177 A HN 0.375 nan 8.150 nan 0.000 0.465 178 K N -1.279 119.195 120.400 0.122 0.000 2.487 178 K HA 0.196 4.514 4.320 -0.004 0.000 0.192 178 K C -0.695 175.697 176.600 -0.346 0.000 1.027 178 K CA 0.121 56.339 56.287 -0.115 0.000 1.054 178 K CB 0.064 32.445 32.500 -0.199 0.000 0.824 178 K HN 0.488 nan 8.250 nan 0.000 0.510 179 F N 0.461 120.447 119.950 0.060 0.000 2.572 179 F HA 0.280 4.805 4.527 -0.005 0.000 0.342 179 F C -0.002 175.813 175.800 0.024 0.000 1.064 179 F CA -1.208 56.814 58.000 0.036 0.000 1.008 179 F CB 1.174 40.190 39.000 0.028 0.000 1.303 179 F HN -0.235 nan 8.300 nan 0.000 0.492 180 D N -0.815 119.703 120.400 0.197 0.000 2.248 180 D HA 0.494 5.131 4.640 -0.004 0.000 0.246 180 D C 0.036 176.359 176.300 0.038 0.000 1.027 180 D CA 0.250 54.302 54.000 0.087 0.000 0.853 180 D CB 1.634 42.466 40.800 0.055 0.000 1.243 180 D HN 0.816 nan 8.370 nan 0.000 0.462 181 G N 1.846 110.646 108.800 0.002 0.000 2.272 181 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.280 181 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.280 181 G C -0.466 174.346 174.900 -0.148 0.000 1.067 181 G CA -0.524 44.541 45.100 -0.058 0.000 0.902 181 G HN 0.424 nan 8.290 nan 0.000 0.500 182 N N 0.003 118.607 118.700 -0.160 0.000 2.425 182 N HA 0.449 5.186 4.740 -0.004 0.000 0.268 182 N C 0.131 175.311 175.510 -0.550 0.000 0.991 182 N CA -0.590 52.229 53.050 -0.385 0.000 0.931 182 N CB 1.198 39.472 38.487 -0.355 0.000 1.130 182 N HN 0.150 nan 8.380 nan 0.000 0.493 183 R N 2.122 122.213 120.500 -0.682 0.000 2.216 183 R HA 0.315 4.653 4.340 -0.004 0.000 0.332 183 R C -1.074 174.738 176.300 -0.813 0.000 1.056 183 R CA -0.475 55.212 56.100 -0.689 0.000 0.901 183 R CB -0.631 29.207 30.300 -0.770 0.000 1.039 183 R HN 0.339 nan 8.270 nan 0.000 0.456 184 F N 5.111 124.781 119.950 -0.467 0.000 2.388 184 F HA 0.334 4.859 4.527 -0.003 0.000 0.358 184 F C -0.318 175.055 175.800 -0.710 0.000 1.122 184 F CA -0.595 57.129 58.000 -0.461 0.000 1.056 184 F CB 0.875 39.656 39.000 -0.365 0.000 1.155 184 F HN 0.392 nan 8.300 nan 0.000 0.461 185 Y N 3.434 123.723 120.300 -0.019 0.000 2.328 185 Y HA 0.521 5.068 4.550 -0.005 0.000 0.337 185 Y C -0.725 175.309 175.900 0.223 0.000 1.008 185 Y CA -0.924 57.226 58.100 0.084 0.000 1.129 185 Y CB 0.814 39.341 38.460 0.111 0.000 1.185 185 Y HN 0.284 nan 8.280 nan 0.000 0.476 186 F N 4.121 124.328 119.950 0.427 0.000 2.427 186 F HA 0.475 5.000 4.527 -0.004 0.000 0.348 186 F C -0.701 175.205 175.800 0.176 0.000 1.125 186 F CA -2.007 56.145 58.000 0.253 0.000 0.989 186 F CB 0.923 40.045 39.000 0.203 0.000 1.165 186 F HN 0.277 nan 8.300 nan 0.000 0.442 187 I N 3.659 124.382 120.570 0.256 0.000 2.371 187 I HA 0.661 4.828 4.170 -0.004 0.000 0.282 187 I C -0.121 175.983 176.117 -0.022 0.000 1.031 187 I CA -0.166 61.109 61.300 -0.042 0.000 1.180 187 I CB 0.874 38.654 38.000 -0.366 0.000 1.336 187 I HN 0.619 nan 8.210 nan 0.000 0.467 188 A N 7.265 130.198 122.820 0.189 0.000 2.549 188 A HA 0.906 5.223 4.320 -0.004 0.000 0.297 188 A C -2.819 175.001 177.584 0.393 0.000 1.061 188 A CA -1.511 50.733 52.037 0.345 0.000 0.690 188 A CB 1.296 20.411 19.000 0.191 0.000 1.287 188 A HN 0.347 nan 8.150 nan 0.000 0.402 189 P HA 0.029 nan 4.420 nan 0.000 0.264 189 P C -0.174 177.223 177.300 0.163 0.000 1.179 189 P CA 0.540 63.759 63.100 0.198 0.000 0.763 189 P CB 0.532 32.300 31.700 0.114 0.000 0.806 190 D N 1.753 122.232 120.400 0.133 0.000 2.309 190 D HA -0.110 4.527 4.640 -0.004 0.000 0.212 190 D C 1.811 178.166 176.300 0.092 0.000 0.968 190 D CA 1.566 55.632 54.000 0.111 0.000 0.882 190 D CB 0.031 40.887 40.800 0.094 0.000 0.918 190 D HN 0.433 nan 8.370 nan 0.000 0.503 191 A N -0.497 122.380 122.820 0.096 0.000 2.014 191 A HA 0.161 4.478 4.320 -0.004 0.000 0.210 191 A C 1.530 179.175 177.584 0.101 0.000 1.188 191 A CA 0.033 52.126 52.037 0.093 0.000 0.731 191 A CB 0.040 19.104 19.000 0.106 0.000 0.858 191 A HN 0.175 nan 8.150 nan 0.000 0.464 192 L N 0.839 122.136 121.223 0.124 0.000 2.715 192 L HA 0.289 4.626 4.340 -0.004 0.000 0.238 192 L C 1.074 177.992 176.870 0.081 0.000 1.212 192 L CA -0.363 54.557 54.840 0.133 0.000 1.017 192 L CB -0.727 41.435 42.059 0.172 0.000 1.269 192 L HN 0.365 nan 8.230 nan 0.000 0.452 193 A N 0.431 123.283 122.820 0.055 0.000 2.366 193 A HA 0.285 4.603 4.320 -0.004 0.000 0.250 193 A C 0.108 177.657 177.584 -0.058 0.000 1.099 193 A CA -0.363 51.691 52.037 0.028 0.000 0.794 193 A CB 0.263 19.290 19.000 0.046 0.000 1.056 193 A HN 0.288 nan 8.150 nan 0.000 0.499 194 M N 0.975 120.496 119.600 -0.131 0.000 2.217 194 M HA 0.403 4.880 4.480 -0.004 0.000 0.354 194 M C -2.298 173.829 176.300 -0.288 0.000 1.225 194 M CA -1.525 53.604 55.300 -0.284 0.000 1.137 194 M CB 0.320 32.602 32.600 -0.530 0.000 1.576 194 M HN 0.313 nan 8.290 nan 0.000 0.461 195 P HA 0.107 nan 4.420 nan 0.000 0.271 195 P C -0.336 176.721 177.300 -0.404 0.000 1.218 195 P CA -0.177 62.704 63.100 -0.365 0.000 0.780 195 P CB 0.619 32.010 31.700 -0.515 0.000 0.901 196 Q N 2.123 121.806 119.800 -0.195 0.000 2.045 196 Q HA -0.233 4.104 4.340 -0.004 0.000 0.206 196 Q C 1.872 177.752 176.000 -0.200 0.000 0.991 196 Q CA 2.128 57.842 55.803 -0.149 0.000 0.851 196 Q CB -1.293 27.429 28.738 -0.027 0.000 0.911 196 Q HN 0.673 nan 8.270 nan 0.000 0.418 197 Y N -1.905 118.291 120.300 -0.173 0.000 2.384 197 Y HA -0.112 4.435 4.550 -0.004 0.000 0.289 197 Y C 1.399 177.180 175.900 -0.199 0.000 1.152 197 Y CA 0.557 58.560 58.100 -0.161 0.000 1.258 197 Y CB -0.284 38.087 38.460 -0.148 0.000 0.979 197 Y HN 0.077 nan 8.280 nan 0.000 0.549 198 I N 0.567 120.666 120.570 -0.786 0.000 2.584 198 I HA -0.103 4.065 4.170 -0.004 0.000 0.255 198 I C 2.176 177.997 176.117 -0.492 0.000 1.145 198 I CA 0.588 61.503 61.300 -0.643 0.000 1.462 198 I CB -0.958 36.567 38.000 -0.791 0.000 1.102 198 I HN 0.383 nan 8.210 nan 0.000 0.433 199 L N 0.131 121.034 121.223 -0.534 0.000 2.044 199 L HA -0.169 4.168 4.340 -0.004 0.000 0.205 199 L C 2.179 178.841 176.870 -0.347 0.000 1.075 199 L CA 1.101 55.538 54.840 -0.671 0.000 0.747 199 L CB -0.794 40.777 42.059 -0.813 0.000 0.903 199 L HN 0.123 nan 8.230 nan 0.000 0.435 200 D N 0.169 120.462 120.400 -0.179 0.000 2.126 200 D HA -0.283 4.354 4.640 -0.004 0.000 0.190 200 D C 2.136 178.411 176.300 -0.041 0.000 1.001 200 D CA 1.472 55.443 54.000 -0.050 0.000 0.841 200 D CB -0.324 40.464 40.800 -0.020 0.000 0.949 200 D HN 0.202 nan 8.370 nan 0.000 0.446 201 M N 0.129 119.682 119.600 -0.078 0.000 2.108 201 M HA -0.214 4.263 4.480 -0.004 0.000 0.257 201 M C 2.044 178.316 176.300 -0.045 0.000 1.071 201 M CA 1.363 56.629 55.300 -0.058 0.000 1.093 201 M CB -0.316 32.234 32.600 -0.083 0.000 1.345 201 M HN 0.051 nan 8.290 nan 0.000 0.403 202 L N -0.106 121.060 121.223 -0.095 0.000 2.109 202 L HA -0.211 4.127 4.340 -0.004 0.000 0.207 202 L C 2.042 178.986 176.870 0.123 0.000 1.086 202 L CA 1.125 55.947 54.840 -0.029 0.000 0.760 202 L CB -0.639 41.290 42.059 -0.217 0.000 0.910 202 L HN 0.234 nan 8.230 nan 0.000 0.437 203 D N 0.164 120.647 120.400 0.138 0.000 2.081 203 D HA -0.198 4.439 4.640 -0.004 0.000 0.194 203 D C 2.047 178.412 176.300 0.107 0.000 0.986 203 D CA 1.505 55.623 54.000 0.195 0.000 0.837 203 D CB -0.285 40.625 40.800 0.183 0.000 0.985 203 D HN 0.358 nan 8.370 nan 0.000 0.448 204 E N 0.547 120.786 120.200 0.066 0.000 2.114 204 E HA -0.242 4.105 4.350 -0.004 0.000 0.199 204 E C 1.927 178.552 176.600 0.043 0.000 1.008 204 E CA 1.114 57.540 56.400 0.044 0.000 0.810 204 E CB -0.140 29.576 29.700 0.026 0.000 0.739 204 E HN 0.067 nan 8.360 nan 0.000 0.456 205 K N -0.323 120.105 120.400 0.046 0.000 2.362 205 K HA -0.034 4.283 4.320 -0.004 0.000 0.200 205 K C 1.173 177.809 176.600 0.060 0.000 1.046 205 K CA 0.854 57.170 56.287 0.047 0.000 0.952 205 K CB -0.130 32.400 32.500 0.050 0.000 0.753 205 K HN 0.333 nan 8.250 nan 0.000 0.466 206 G N 0.347 109.193 108.800 0.077 0.000 2.155 206 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.257 206 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.257 206 G C 0.087 175.043 174.900 0.094 0.000 0.983 206 G CA 0.299 45.444 45.100 0.075 0.000 0.676 206 G HN 0.179 nan 8.290 nan 0.000 0.528 207 I N 1.036 121.689 120.570 0.137 0.000 2.692 207 I HA 0.479 4.646 4.170 -0.004 0.000 0.284 207 I C 1.055 177.312 176.117 0.234 0.000 1.159 207 I CA 0.018 61.424 61.300 0.177 0.000 1.423 207 I CB 0.425 38.576 38.000 0.251 0.000 1.380 207 I HN 0.349 nan 8.210 nan 0.000 0.580 208 A N 8.287 131.187 122.820 0.133 0.000 2.310 208 A HA 0.709 5.027 4.320 -0.004 0.000 0.299 208 A C -0.651 177.002 177.584 0.116 0.000 1.147 208 A CA -0.455 51.609 52.037 0.045 0.000 0.818 208 A CB 0.752 19.699 19.000 -0.089 0.000 1.096 208 A HN 0.857 nan 8.150 nan 0.000 0.495 209 W N 0.591 121.795 121.300 -0.159 0.000 3.372 209 W HA 0.622 5.279 4.660 -0.004 0.000 0.315 209 W C -1.139 175.222 176.519 -0.264 0.000 1.223 209 W CA -0.476 56.685 57.345 -0.307 0.000 1.202 209 W CB 0.845 30.099 29.460 -0.344 0.000 1.367 209 W HN 1.197 nan 8.180 nan 0.000 0.531 210 S N 3.219 118.799 115.700 -0.201 0.000 2.614 210 S HA 0.581 5.048 4.470 -0.004 0.000 0.275 210 S C -0.632 173.882 174.600 -0.142 0.000 1.161 210 S CA -0.798 57.251 58.200 -0.251 0.000 0.969 210 S CB 1.194 64.263 63.200 -0.218 0.000 1.059 210 S HN 0.529 nan 8.310 nan 0.000 0.482 211 L N 4.276 125.453 121.223 -0.078 0.000 2.499 211 L HA 0.358 4.695 4.340 -0.004 0.000 0.281 211 L C 0.484 177.150 176.870 -0.341 0.000 1.234 211 L CA 0.057 54.907 54.840 0.018 0.000 0.839 211 L CB 0.010 42.131 42.059 0.104 0.000 1.104 211 L HN 0.715 nan 8.230 nan 0.000 0.500 212 H N -0.068 119.080 119.070 0.130 0.000 2.961 212 H HA 0.206 4.759 4.556 -0.004 0.000 0.371 212 H C -0.145 175.204 175.328 0.035 0.000 1.190 212 H CA -0.510 55.576 56.048 0.064 0.000 1.138 212 H CB 2.153 31.936 29.762 0.035 0.000 1.816 212 H HN 0.574 nan 8.280 nan 0.000 0.551 213 S N 0.369 116.165 115.700 0.160 0.000 2.524 213 S HA 0.104 4.572 4.470 -0.004 0.000 0.215 213 S C 0.720 175.412 174.600 0.153 0.000 0.986 213 S CA -0.058 58.238 58.200 0.160 0.000 0.911 213 S CB 0.384 63.675 63.200 0.153 0.000 0.805 213 S HN 0.607 nan 8.310 nan 0.000 0.501 214 S N -0.267 115.460 115.700 0.046 0.000 2.565 214 S HA 0.557 5.024 4.470 -0.004 0.000 0.269 214 S C 0.296 174.839 174.600 -0.095 0.000 1.153 214 S CA -0.884 57.319 58.200 0.006 0.000 0.835 214 S CB 0.215 63.470 63.200 0.092 0.000 1.122 214 S HN 0.037 nan 8.310 nan 0.000 0.462 215 I N 1.696 122.205 120.570 -0.101 0.000 2.315 215 I HA -0.104 4.064 4.170 -0.004 0.000 0.248 215 I C 2.690 178.751 176.117 -0.094 0.000 1.117 215 I CA 1.129 62.365 61.300 -0.107 0.000 1.404 215 I CB -0.368 37.601 38.000 -0.051 0.000 1.071 215 I HN 0.806 nan 8.210 nan 0.000 0.419 216 E N 0.555 120.732 120.200 -0.038 0.000 2.113 216 E HA -0.267 4.081 4.350 -0.004 0.000 0.210 216 E C 0.690 177.244 176.600 -0.077 0.000 1.040 216 E CA 1.384 57.769 56.400 -0.024 0.000 0.847 216 E CB -0.001 29.707 29.700 0.014 0.000 0.755 216 E HN 0.196 nan 8.360 nan 0.000 0.459 217 E N -0.922 119.214 120.200 -0.106 0.000 2.376 217 E HA 0.140 4.488 4.350 -0.004 0.000 0.236 217 E C -0.184 176.193 176.600 -0.372 0.000 0.962 217 E CA -0.293 56.007 56.400 -0.167 0.000 0.768 217 E CB 0.916 30.569 29.700 -0.080 0.000 1.236 217 E HN 0.103 nan 8.360 nan 0.000 0.431 218 V N 0.531 120.168 119.914 -0.461 0.000 3.304 218 V HA -0.016 4.102 4.120 -0.004 0.000 0.254 218 V C 1.628 177.448 176.094 -0.456 0.000 1.811 218 V CA 0.444 62.316 62.300 -0.714 0.000 1.006 218 V CB -1.010 30.312 31.823 -0.835 0.000 0.948 218 V HN 0.375 nan 8.190 nan 0.000 0.346 219 M N 2.748 122.178 119.600 -0.284 0.000 2.346 219 M HA 0.174 4.651 4.480 -0.004 0.000 0.263 219 M C 1.828 178.026 176.300 -0.171 0.000 1.064 219 M CA 2.673 57.862 55.300 -0.183 0.000 1.083 219 M CB -0.225 32.310 32.600 -0.109 0.000 1.399 219 M HN 0.605 nan 8.290 nan 0.000 0.435 220 A N 0.012 122.717 122.820 -0.192 0.000 2.030 220 A HA 0.010 4.328 4.320 -0.004 0.000 0.215 220 A C 1.362 178.832 177.584 -0.190 0.000 1.164 220 A CA 0.907 52.846 52.037 -0.163 0.000 0.697 220 A CB -0.474 18.437 19.000 -0.148 0.000 0.827 220 A HN 0.716 nan 8.150 nan 0.000 0.457 221 E N 0.469 120.514 120.200 -0.259 0.000 2.830 221 E HA 0.397 4.744 4.350 -0.004 0.000 0.225 221 E C -0.690 175.736 176.600 -0.289 0.000 1.109 221 E CA -0.371 55.829 56.400 -0.332 0.000 1.392 221 E CB 0.087 29.575 29.700 -0.353 0.000 1.349 221 E HN 0.266 nan 8.360 nan 0.000 0.433 222 V N -1.876 117.947 119.914 -0.153 0.000 2.709 222 V HA 0.331 4.448 4.120 -0.004 0.000 0.308 222 V C 0.092 176.205 176.094 0.032 0.000 1.062 222 V CA -0.879 61.431 62.300 0.015 0.000 0.901 222 V CB 2.049 33.871 31.823 -0.003 0.000 1.003 222 V HN 0.048 nan 8.190 nan 0.000 0.425 223 D N 2.359 122.820 120.400 0.102 0.000 2.201 223 D HA 0.190 4.827 4.640 -0.004 0.000 0.209 223 D C 0.094 176.426 176.300 0.055 0.000 0.961 223 D CA 1.453 55.486 54.000 0.056 0.000 0.861 223 D CB 0.777 41.609 40.800 0.053 0.000 0.997 223 D HN 0.458 nan 8.370 nan 0.000 0.486 224 I N 0.988 121.611 120.570 0.088 0.000 2.465 224 I HA 0.168 4.335 4.170 -0.004 0.000 0.291 224 I C -1.164 175.046 176.117 0.155 0.000 1.014 224 I CA -0.733 60.637 61.300 0.117 0.000 1.093 224 I CB 2.568 40.644 38.000 0.127 0.000 1.267 224 I HN -0.217 nan 8.210 nan 0.000 0.431 225 L N 8.170 129.487 121.223 0.157 0.000 2.337 225 L HA 0.399 4.736 4.340 -0.004 0.000 0.269 225 L C -1.497 175.491 176.870 0.196 0.000 1.018 225 L CA -0.428 54.508 54.840 0.158 0.000 0.876 225 L CB 0.258 42.374 42.059 0.093 0.000 1.236 225 L HN 0.449 nan 8.230 nan 0.000 0.436 226 Y N 5.642 126.004 120.300 0.104 0.000 2.556 226 Y HA 0.427 4.974 4.550 -0.005 0.000 0.352 226 Y C 0.001 175.905 175.900 0.006 0.000 1.006 226 Y CA -0.281 57.865 58.100 0.075 0.000 1.277 226 Y CB 0.475 38.990 38.460 0.093 0.000 1.136 226 Y HN 0.456 nan 8.280 nan 0.000 0.523 227 M N 4.523 123.986 119.600 -0.229 0.000 2.314 227 M HA 0.338 4.815 4.480 -0.004 0.000 0.342 227 M C -0.082 175.803 176.300 -0.692 0.000 1.171 227 M CA -0.214 54.918 55.300 -0.280 0.000 1.098 227 M CB 1.381 33.883 32.600 -0.163 0.000 1.559 227 M HN 0.640 nan 8.290 nan 0.000 0.459 228 T N -0.008 114.291 114.554 -0.426 0.000 2.916 228 T HA 0.551 4.899 4.350 -0.004 0.000 0.298 228 T C -0.385 174.234 174.700 -0.135 0.000 1.031 228 T CA -1.165 60.674 62.100 -0.436 0.000 0.993 228 T CB 2.252 71.055 68.868 -0.108 0.000 1.045 228 T HN 0.798 nan 8.240 nan 0.000 0.454 229 R N 1.924 122.429 120.500 0.008 0.000 2.643 229 R HA 0.409 4.746 4.340 -0.004 0.000 0.270 229 R C -0.698 175.637 176.300 0.057 0.000 1.061 229 R CA -0.550 55.614 56.100 0.106 0.000 1.107 229 R CB 0.388 30.781 30.300 0.154 0.000 0.999 229 R HN 0.531 nan 8.270 nan 0.000 0.460 230 V N 4.829 124.768 119.914 0.041 0.000 2.446 230 V HA -0.035 4.082 4.120 -0.004 0.000 0.276 230 V C 0.473 176.565 176.094 -0.003 0.000 1.030 230 V CA 0.173 62.489 62.300 0.027 0.000 1.033 230 V CB 1.105 32.930 31.823 0.003 0.000 0.993 230 V HN 0.764 nan 8.190 nan 0.000 0.477 231 Q N 4.989 124.794 119.800 0.007 0.000 2.912 231 Q HA -0.059 4.278 4.340 -0.004 0.000 0.231 231 Q C 1.575 177.493 176.000 -0.136 0.000 1.304 231 Q CA 0.237 56.019 55.803 -0.035 0.000 0.894 231 Q CB -0.313 28.430 28.738 0.009 0.000 1.757 231 Q HN 0.677 nan 8.270 nan 0.000 0.521 232 K N 1.891 122.217 120.400 -0.123 0.000 2.160 232 K HA -0.203 4.115 4.320 -0.004 0.000 0.206 232 K C 1.248 177.737 176.600 -0.186 0.000 1.047 232 K CA 1.542 57.719 56.287 -0.184 0.000 0.930 232 K CB 0.389 32.793 32.500 -0.160 0.000 0.720 232 K HN 0.468 nan 8.250 nan 0.000 0.450 233 E N -0.007 120.118 120.200 -0.126 0.000 2.371 233 E HA -0.145 4.202 4.350 -0.004 0.000 0.194 233 E C 1.366 177.908 176.600 -0.097 0.000 1.012 233 E CA 0.582 56.932 56.400 -0.083 0.000 0.860 233 E CB 0.015 29.689 29.700 -0.044 0.000 0.811 233 E HN 0.321 nan 8.360 nan 0.000 0.502 234 R N 0.409 120.788 120.500 -0.202 0.000 2.334 234 R HA 0.322 4.659 4.340 -0.004 0.000 0.212 234 R C 0.710 176.697 176.300 -0.520 0.000 0.897 234 R CA -0.280 55.645 56.100 -0.291 0.000 1.056 234 R CB 0.344 30.483 30.300 -0.269 0.000 1.046 234 R HN 0.084 nan 8.270 nan 0.000 0.513 235 L N 1.834 122.799 121.223 -0.430 0.000 2.514 235 L HA -0.043 4.294 4.340 -0.004 0.000 0.280 235 L C 0.517 177.467 176.870 0.132 0.000 1.223 235 L CA 0.559 55.278 54.840 -0.201 0.000 0.864 235 L CB 0.231 42.281 42.059 -0.015 0.000 1.118 235 L HN 0.116 nan 8.230 nan 0.000 0.494 236 D N 4.731 125.220 120.400 0.149 0.000 2.210 236 D HA 0.144 4.782 4.640 -0.004 0.000 0.249 236 D C -1.627 174.596 176.300 -0.128 0.000 1.078 236 D CA -1.725 52.311 54.000 0.060 0.000 0.875 236 D CB 2.102 42.954 40.800 0.086 0.000 1.175 236 D HN 0.257 nan 8.370 nan 0.000 0.440 237 P HA -0.183 nan 4.420 nan 0.000 0.218 237 P C 1.080 178.145 177.300 -0.391 0.000 1.146 237 P CA 1.013 63.532 63.100 -0.968 0.000 0.820 237 P CB 0.015 31.378 31.700 -0.562 0.000 0.778 238 S N -1.637 113.973 115.700 -0.150 0.000 2.650 238 S HA 0.047 4.515 4.470 -0.004 0.000 0.219 238 S C 1.204 175.838 174.600 0.057 0.000 0.960 238 S CA 0.141 58.323 58.200 -0.030 0.000 0.925 238 S CB -0.698 62.498 63.200 -0.007 0.000 0.775 238 S HN 0.224 nan 8.310 nan 0.000 0.525 239 E N -0.775 119.504 120.200 0.132 0.000 2.601 239 E HA 0.200 4.547 4.350 -0.004 0.000 0.219 239 E C -0.128 176.644 176.600 0.286 0.000 0.964 239 E CA -0.193 56.330 56.400 0.206 0.000 1.050 239 E CB 0.142 29.981 29.700 0.232 0.000 1.068 239 E HN 0.452 nan 8.360 nan 0.000 0.496 240 Y N 0.540 120.846 120.300 0.010 0.000 2.632 240 Y HA 0.073 4.620 4.550 -0.004 0.000 0.301 240 Y C 2.035 177.934 175.900 -0.001 0.000 1.172 240 Y CA 0.206 58.305 58.100 -0.002 0.000 1.328 240 Y CB -0.397 38.059 38.460 -0.006 0.000 1.016 240 Y HN 0.133 nan 8.280 nan 0.000 0.529 241 A N -0.275 122.632 122.820 0.145 0.000 2.066 241 A HA -0.095 4.223 4.320 -0.004 0.000 0.218 241 A C 1.834 179.438 177.584 0.033 0.000 1.157 241 A CA 1.136 53.216 52.037 0.071 0.000 0.670 241 A CB -0.222 18.814 19.000 0.059 0.000 0.804 241 A HN 0.329 nan 8.150 nan 0.000 0.453 242 N N -0.373 118.353 118.700 0.042 0.000 2.230 242 N HA 0.030 4.768 4.740 -0.004 0.000 0.202 242 N C 1.220 176.718 175.510 -0.019 0.000 1.119 242 N CA 0.442 53.501 53.050 0.016 0.000 0.851 242 N CB 0.845 39.366 38.487 0.057 0.000 0.990 242 N HN 0.258 nan 8.380 nan 0.000 0.497 243 V N 0.572 120.452 119.914 -0.057 0.000 2.626 243 V HA -0.063 4.054 4.120 -0.004 0.000 0.252 243 V C 0.901 176.941 176.094 -0.090 0.000 1.067 243 V CA 1.337 63.560 62.300 -0.128 0.000 1.081 243 V CB -0.099 31.573 31.823 -0.253 0.000 0.686 243 V HN 0.082 nan 8.190 nan 0.000 0.468 244 K N 0.680 121.039 120.400 -0.067 0.000 2.174 244 K HA 0.557 4.874 4.320 -0.004 0.000 0.275 244 K C -0.028 176.535 176.600 -0.062 0.000 1.015 244 K CA 0.174 56.426 56.287 -0.058 0.000 0.933 244 K CB 1.267 33.737 32.500 -0.051 0.000 1.025 244 K HN 0.358 nan 8.250 nan 0.000 0.463 245 A N 3.332 126.122 122.820 -0.051 0.000 2.451 245 A HA 0.034 4.351 4.320 -0.004 0.000 0.266 245 A C 0.748 178.257 177.584 -0.124 0.000 1.119 245 A CA -0.073 51.931 52.037 -0.054 0.000 0.786 245 A CB 0.577 19.574 19.000 -0.004 0.000 1.061 245 A HN 0.989 nan 8.150 nan 0.000 0.503 246 Q N 1.440 121.079 119.800 -0.269 0.000 2.119 246 Q HA 0.004 4.341 4.340 -0.004 0.000 0.201 246 Q C -0.767 174.895 176.000 -0.563 0.000 0.972 246 Q CA 1.448 56.917 55.803 -0.556 0.000 0.847 246 Q CB 0.016 28.124 28.738 -1.050 0.000 0.903 246 Q HN 0.776 nan 8.270 nan 0.000 0.433 247 F N 0.173 120.144 119.950 0.035 0.000 2.325 247 F HA 0.375 4.900 4.527 -0.004 0.000 0.369 247 F C -0.630 175.185 175.800 0.025 0.000 1.095 247 F CA -1.101 56.919 58.000 0.035 0.000 1.082 247 F CB 0.791 39.819 39.000 0.047 0.000 1.289 247 F HN -0.322 nan 8.300 nan 0.000 0.462 248 V N 4.437 124.436 119.914 0.141 0.000 2.539 248 V HA 0.433 4.550 4.120 -0.004 0.000 0.292 248 V C -0.388 175.760 176.094 0.090 0.000 1.045 248 V CA -0.792 61.562 62.300 0.091 0.000 0.945 248 V CB 2.003 33.854 31.823 0.047 0.000 0.993 248 V HN 0.561 nan 8.190 nan 0.000 0.464 249 L N 5.634 126.900 121.223 0.071 0.000 2.325 249 L HA 0.756 5.093 4.340 -0.004 0.000 0.281 249 L C -0.230 176.667 176.870 0.046 0.000 1.004 249 L CA 0.008 54.882 54.840 0.058 0.000 0.823 249 L CB 1.301 43.397 42.059 0.062 0.000 1.236 249 L HN 0.627 nan 8.230 nan 0.000 0.415 250 R N 3.254 123.771 120.500 0.029 0.000 2.923 250 R HA 0.755 5.093 4.340 -0.004 0.000 0.252 250 R C 0.970 177.277 176.300 0.011 0.000 1.130 250 R CA -0.056 56.059 56.100 0.024 0.000 1.043 250 R CB 0.650 30.957 30.300 0.012 0.000 1.205 250 R HN 0.675 nan 8.270 nan 0.000 0.495 251 A N 0.492 123.323 122.820 0.019 0.000 1.908 251 A HA -0.242 4.075 4.320 -0.004 0.000 0.218 251 A C 2.050 179.600 177.584 -0.057 0.000 1.181 251 A CA 2.352 54.397 52.037 0.013 0.000 0.627 251 A CB -1.207 17.812 19.000 0.032 0.000 0.818 251 A HN 0.801 nan 8.150 nan 0.000 0.445 252 S N 0.789 116.436 115.700 -0.089 0.000 2.380 252 S HA -0.277 4.190 4.470 -0.004 0.000 0.229 252 S C 1.355 175.728 174.600 -0.379 0.000 1.043 252 S CA 1.846 59.928 58.200 -0.197 0.000 1.038 252 S CB -0.831 62.289 63.200 -0.133 0.000 0.872 252 S HN 0.627 nan 8.310 nan 0.000 0.456 253 D N 1.500 121.772 120.400 -0.213 0.000 2.350 253 D HA 0.009 4.647 4.640 -0.004 0.000 0.216 253 D C 1.333 177.541 176.300 -0.154 0.000 0.968 253 D CA 0.812 54.704 54.000 -0.180 0.000 0.894 253 D CB -0.193 40.574 40.800 -0.055 0.000 0.909 253 D HN 0.513 nan 8.370 nan 0.000 0.520 254 L N 1.375 122.505 121.223 -0.155 0.000 2.685 254 L HA 0.077 4.415 4.340 -0.004 0.000 0.233 254 L C 1.743 178.632 176.870 0.031 0.000 1.173 254 L CA -0.281 54.501 54.840 -0.096 0.000 0.961 254 L CB -0.375 41.598 42.059 -0.143 0.000 1.217 254 L HN -0.003 nan 8.230 nan 0.000 0.478 255 H N -0.195 118.855 119.070 -0.034 0.000 2.293 255 H HA -0.111 4.443 4.556 -0.004 0.000 0.300 255 H C 1.535 176.846 175.328 -0.028 0.000 1.082 255 H CA 1.494 57.535 56.048 -0.011 0.000 1.308 255 H CB -1.042 28.717 29.762 -0.006 0.000 1.375 255 H HN 0.287 nan 8.280 nan 0.000 0.495 256 N N 1.940 120.732 118.700 0.153 0.000 2.520 256 N HA 0.019 4.756 4.740 -0.004 0.000 0.185 256 N C 0.631 176.120 175.510 -0.036 0.000 1.068 256 N CA 0.824 53.848 53.050 -0.043 0.000 0.911 256 N CB -0.366 38.050 38.487 -0.118 0.000 0.961 256 N HN 0.542 nan 8.380 nan 0.000 0.446 257 A N 1.836 124.628 122.820 -0.046 0.000 2.580 257 A HA -0.055 4.262 4.320 -0.004 0.000 0.244 257 A C 0.564 178.124 177.584 -0.040 0.000 1.045 257 A CA 0.052 51.999 52.037 -0.150 0.000 0.761 257 A CB -0.033 18.668 19.000 -0.498 0.000 0.962 257 A HN 0.171 nan 8.150 nan 0.000 0.512 258 K N 1.728 122.106 120.400 -0.036 0.000 2.561 258 K HA 0.074 4.391 4.320 -0.004 0.000 0.280 258 K C 1.440 178.109 176.600 0.116 0.000 0.975 258 K CA 0.447 56.740 56.287 0.011 0.000 1.024 258 K CB 0.396 32.885 32.500 -0.019 0.000 0.883 258 K HN 0.806 nan 8.250 nan 0.000 0.496 259 A N 3.231 126.098 122.820 0.080 0.000 2.070 259 A HA -0.204 4.113 4.320 -0.004 0.000 0.220 259 A C 1.604 179.203 177.584 0.025 0.000 1.159 259 A CA 1.960 54.045 52.037 0.081 0.000 0.656 259 A CB -0.655 18.351 19.000 0.011 0.000 0.800 259 A HN 0.952 nan 8.150 nan 0.000 0.453 260 N N -1.658 117.049 118.700 0.012 0.000 2.422 260 N HA 0.047 4.785 4.740 -0.004 0.000 0.181 260 N C 0.842 176.345 175.510 -0.012 0.000 1.080 260 N CA 0.147 53.173 53.050 -0.040 0.000 0.893 260 N CB -0.154 38.304 38.487 -0.048 0.000 0.973 260 N HN 0.365 nan 8.380 nan 0.000 0.456 261 M N 1.107 120.767 119.600 0.100 0.000 2.239 261 M HA 0.168 4.646 4.480 -0.004 0.000 0.348 261 M C -0.938 175.484 176.300 0.204 0.000 1.239 261 M CA 0.321 55.692 55.300 0.117 0.000 1.114 261 M CB 0.694 33.331 32.600 0.062 0.000 1.641 261 M HN -0.002 nan 8.290 nan 0.000 0.453 262 K N 2.836 123.287 120.400 0.085 0.000 2.318 262 K HA 0.583 4.900 4.320 -0.004 0.000 0.249 262 K C -1.378 175.316 176.600 0.155 0.000 0.942 262 K CA -0.544 55.798 56.287 0.093 0.000 0.808 262 K CB 2.253 34.711 32.500 -0.070 0.000 1.189 262 K HN 0.504 nan 8.250 nan 0.000 0.428 263 V N 4.401 124.446 119.914 0.218 0.000 2.465 263 V HA 0.435 4.553 4.120 -0.004 0.000 0.279 263 V C -0.195 176.079 176.094 0.301 0.000 1.045 263 V CA -0.716 61.730 62.300 0.243 0.000 0.938 263 V CB 0.687 32.693 31.823 0.305 0.000 0.986 263 V HN 0.499 nan 8.190 nan 0.000 0.467 264 L N 4.433 125.787 121.223 0.219 0.000 2.341 264 L HA 0.713 5.050 4.340 -0.004 0.000 0.267 264 L C -0.812 175.993 176.870 -0.109 0.000 1.009 264 L CA -0.709 54.216 54.840 0.142 0.000 0.819 264 L CB 2.172 44.327 42.059 0.160 0.000 1.323 264 L HN 0.643 nan 8.230 nan 0.000 0.425 265 H N 2.948 121.853 119.070 -0.275 0.000 3.099 265 H HA 0.201 4.754 4.556 -0.005 0.000 0.342 265 H C -2.423 172.721 175.328 -0.307 0.000 1.054 265 H CA -1.235 54.558 56.048 -0.426 0.000 1.328 265 H CB 2.932 32.469 29.762 -0.376 0.000 1.876 265 H HN 0.209 nan 8.280 nan 0.000 0.495 266 P HA -0.102 nan 4.420 nan 0.000 0.217 266 P C 0.001 177.405 177.300 0.174 0.000 1.148 266 P CA 0.683 63.862 63.100 0.132 0.000 0.828 266 P CB 0.934 32.734 31.700 0.166 0.000 0.783 267 L N -2.209 119.175 121.223 0.268 0.000 0.595 267 L HA -0.090 4.247 4.340 -0.004 0.000 0.356 267 L C -2.388 174.507 176.870 0.042 0.000 1.004 267 L CA -0.714 54.067 54.840 -0.098 0.000 1.223 267 L CB -1.301 40.687 42.059 -0.120 0.000 0.049 267 L HN 0.098 nan 8.230 nan 0.000 0.097 268 P HA 0.440 nan 4.420 nan 0.000 0.283 268 P C -1.444 175.668 177.300 -0.314 0.000 1.278 268 P CA -0.801 62.190 63.100 -0.183 0.000 0.834 268 P CB 1.177 32.831 31.700 -0.077 0.000 1.150 269 R N -0.213 119.971 120.500 -0.527 0.000 2.474 269 R HA 0.525 4.863 4.340 -0.004 0.000 0.295 269 R C 0.680 176.882 176.300 -0.164 0.000 0.980 269 R CA -0.749 55.092 56.100 -0.430 0.000 0.934 269 R CB 1.030 30.942 30.300 -0.647 0.000 1.101 269 R HN 0.276 nan 8.270 nan 0.000 0.469 270 V N -1.075 118.802 119.914 -0.061 0.000 2.870 270 V HA 0.156 4.274 4.120 -0.004 0.000 0.232 270 V C 0.596 176.669 176.094 -0.035 0.000 1.161 270 V CA 1.122 63.395 62.300 -0.045 0.000 1.204 270 V CB 0.154 31.961 31.823 -0.027 0.000 1.003 270 V HN 0.978 nan 8.190 nan 0.000 0.499 271 D N -0.271 120.120 120.400 -0.016 0.000 2.516 271 D HA -0.024 4.613 4.640 -0.004 0.000 0.241 271 D C 1.639 177.942 176.300 0.006 0.000 1.246 271 D CA 0.695 54.689 54.000 -0.010 0.000 0.808 271 D CB -0.360 40.434 40.800 -0.009 0.000 1.147 271 D HN 0.663 nan 8.370 nan 0.000 0.527 272 E N 1.570 121.784 120.200 0.023 0.000 2.265 272 E HA -0.100 4.247 4.350 -0.004 0.000 0.196 272 E C 0.630 177.256 176.600 0.043 0.000 0.996 272 E CA 0.598 57.030 56.400 0.054 0.000 0.832 272 E CB 0.185 29.937 29.700 0.087 0.000 0.756 272 E HN 0.411 nan 8.360 nan 0.000 0.491 273 I N 0.906 121.475 120.570 -0.001 0.000 2.533 273 I HA 0.433 4.600 4.170 -0.004 0.000 0.290 273 I C -0.482 175.623 176.117 -0.020 0.000 1.056 273 I CA -1.138 60.148 61.300 -0.023 0.000 1.057 273 I CB 2.035 39.962 38.000 -0.122 0.000 1.240 273 I HN -0.044 nan 8.210 nan 0.000 0.423 274 A N 2.918 125.749 122.820 0.019 0.000 2.310 274 A HA 0.434 4.751 4.320 -0.004 0.000 0.299 274 A C 1.207 178.828 177.584 0.062 0.000 1.147 274 A CA -0.123 51.933 52.037 0.032 0.000 0.818 274 A CB 0.749 19.770 19.000 0.033 0.000 1.096 274 A HN 0.906 nan 8.150 nan 0.000 0.495 275 T N -0.630 113.962 114.554 0.064 0.000 2.946 275 T HA -0.196 4.151 4.350 -0.004 0.000 0.271 275 T C 0.929 175.692 174.700 0.106 0.000 1.104 275 T CA 1.970 64.129 62.100 0.099 0.000 1.114 275 T CB -0.723 68.191 68.868 0.077 0.000 0.867 275 T HN 0.758 nan 8.240 nan 0.000 0.513 276 D N 1.567 122.016 120.400 0.081 0.000 2.144 276 D HA -0.093 4.544 4.640 -0.004 0.000 0.199 276 D C 2.018 178.380 176.300 0.104 0.000 0.984 276 D CA 0.844 54.889 54.000 0.076 0.000 0.834 276 D CB -1.007 39.825 40.800 0.053 0.000 0.955 276 D HN 0.421 nan 8.370 nan 0.000 0.465 277 V N 1.353 121.345 119.914 0.131 0.000 2.380 277 V HA -0.285 3.832 4.120 -0.004 0.000 0.251 277 V C 1.767 177.983 176.094 0.203 0.000 1.063 277 V CA 2.204 64.610 62.300 0.177 0.000 1.055 277 V CB -0.696 31.260 31.823 0.223 0.000 0.657 277 V HN 0.102 nan 8.190 nan 0.000 0.455 278 D N -0.090 120.456 120.400 0.244 0.000 2.172 278 D HA -0.190 4.447 4.640 -0.004 0.000 0.196 278 D C 2.209 178.590 176.300 0.134 0.000 0.999 278 D CA 1.293 55.439 54.000 0.244 0.000 0.856 278 D CB -0.217 40.749 40.800 0.277 0.000 0.934 278 D HN 0.453 nan 8.370 nan 0.000 0.453 279 K N 0.168 120.633 120.400 0.108 0.000 2.001 279 K HA -0.041 4.277 4.320 -0.004 0.000 0.208 279 K C 1.313 177.955 176.600 0.071 0.000 1.048 279 K CA 0.812 57.143 56.287 0.073 0.000 0.932 279 K CB -0.597 31.940 32.500 0.061 0.000 0.715 279 K HN 0.335 nan 8.250 nan 0.000 0.437 280 T N 0.683 115.290 114.554 0.089 0.000 2.855 280 T HA 0.006 4.354 4.350 -0.004 0.000 0.322 280 T C -1.577 173.168 174.700 0.074 0.000 1.088 280 T CA -1.052 61.103 62.100 0.093 0.000 1.104 280 T CB 0.780 69.742 68.868 0.156 0.000 0.996 280 T HN 0.007 nan 8.240 nan 0.000 0.549 281 P HA 0.071 nan 4.420 nan 0.000 0.245 281 P C 1.103 178.365 177.300 -0.063 0.000 1.203 281 P CA 0.589 63.671 63.100 -0.030 0.000 0.792 281 P CB 0.017 31.629 31.700 -0.146 0.000 0.997 282 H N 0.745 119.856 119.070 0.069 0.000 2.462 282 H HA 0.141 4.694 4.556 -0.005 0.000 0.292 282 H C 0.957 176.352 175.328 0.112 0.000 1.049 282 H CA 0.433 56.513 56.048 0.054 0.000 1.334 282 H CB -0.379 29.411 29.762 0.046 0.000 1.404 282 H HN 0.104 nan 8.280 nan 0.000 0.544 283 A N 1.042 123.978 122.820 0.193 0.000 2.545 283 A HA -0.071 4.246 4.320 -0.004 0.000 0.253 283 A C 0.438 178.038 177.584 0.027 0.000 1.074 283 A CA 0.199 52.209 52.037 -0.044 0.000 0.760 283 A CB -0.434 18.469 19.000 -0.162 0.000 1.005 283 A HN 0.725 nan 8.150 nan 0.000 0.506 284 W N 3.315 124.351 121.300 -0.441 0.000 1.807 284 W HA 0.052 4.710 4.660 -0.003 0.000 0.251 284 W C 0.307 176.700 176.519 -0.210 0.000 0.848 284 W CA 0.082 57.284 57.345 -0.240 0.000 1.157 284 W CB 0.273 29.697 29.460 -0.061 0.000 0.992 284 W HN 1.073 nan 8.180 nan 0.000 0.506 285 Y N -1.661 118.626 120.300 -0.021 0.000 2.293 285 Y HA -0.083 4.464 4.550 -0.004 0.000 0.291 285 Y C 1.776 177.513 175.900 -0.272 0.000 1.137 285 Y CA 1.015 59.011 58.100 -0.173 0.000 1.202 285 Y CB -1.601 36.677 38.460 -0.303 0.000 0.990 285 Y HN -0.237 nan 8.280 nan 0.000 0.537 286 F N 0.748 120.619 119.950 -0.131 0.000 2.293 286 F HA -0.071 4.453 4.527 -0.005 0.000 0.297 286 F C 2.137 177.790 175.800 -0.245 0.000 1.089 286 F CA 0.869 58.800 58.000 -0.114 0.000 1.377 286 F CB -0.658 38.270 39.000 -0.120 0.000 1.051 286 F HN 0.041 nan 8.300 nan 0.000 0.511 287 Q N -0.041 119.538 119.800 -0.369 0.000 2.119 287 Q HA -0.200 4.138 4.340 -0.004 0.000 0.201 287 Q C 2.182 178.058 176.000 -0.206 0.000 0.972 287 Q CA 1.359 56.848 55.803 -0.523 0.000 0.847 287 Q CB -0.581 27.299 28.738 -1.431 0.000 0.903 287 Q HN 0.465 nan 8.270 nan 0.000 0.433 288 Q N 0.104 119.824 119.800 -0.133 0.000 2.112 288 Q HA -0.252 4.085 4.340 -0.004 0.000 0.206 288 Q C 1.884 177.941 176.000 0.095 0.000 0.987 288 Q CA 1.709 57.576 55.803 0.107 0.000 0.858 288 Q CB -0.225 28.612 28.738 0.165 0.000 0.905 288 Q HN 0.442 nan 8.270 nan 0.000 0.420 289 A N 0.310 123.166 122.820 0.060 0.000 1.877 289 A HA -0.121 4.196 4.320 -0.004 0.000 0.216 289 A C 2.291 179.894 177.584 0.031 0.000 1.186 289 A CA 1.624 53.700 52.037 0.065 0.000 0.620 289 A CB -1.362 17.705 19.000 0.112 0.000 0.822 289 A HN 0.613 nan 8.150 nan 0.000 0.443 290 G N -0.485 108.329 108.800 0.024 0.000 2.462 290 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.220 290 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.220 290 G C 1.357 176.247 174.900 -0.016 0.000 1.121 290 G CA 1.082 46.177 45.100 -0.009 0.000 0.758 290 G HN 0.724 nan 8.290 nan 0.000 0.559 291 N N 0.247 119.013 118.700 0.110 0.000 2.396 291 N HA -0.024 4.714 4.740 -0.004 0.000 0.180 291 N C 2.369 177.870 175.510 -0.016 0.000 1.028 291 N CA 0.348 53.535 53.050 0.228 0.000 0.893 291 N CB -0.094 38.638 38.487 0.408 0.000 0.967 291 N HN 0.322 nan 8.380 nan 0.000 0.440 292 G N 1.751 110.511 108.800 -0.066 0.000 2.485 292 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.221 292 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.221 292 G C 1.378 176.116 174.900 -0.270 0.000 1.115 292 G CA 0.446 45.461 45.100 -0.142 0.000 0.751 292 G HN 0.145 nan 8.290 nan 0.000 0.567 293 I N 0.599 120.934 120.570 -0.393 0.000 2.090 293 I HA -0.097 4.070 4.170 -0.004 0.000 0.236 293 I C 2.605 178.461 176.117 -0.434 0.000 1.064 293 I CA 0.963 61.961 61.300 -0.504 0.000 1.324 293 I CB -1.456 36.073 38.000 -0.785 0.000 1.044 293 I HN 0.112 nan 8.210 nan 0.000 0.399 294 F N 1.409 121.224 119.950 -0.225 0.000 2.087 294 F HA -0.263 4.261 4.527 -0.004 0.000 0.299 294 F C 2.676 178.262 175.800 -0.358 0.000 1.100 294 F CA 1.576 59.387 58.000 -0.315 0.000 1.226 294 F CB -1.618 37.079 39.000 -0.506 0.000 0.983 294 F HN 0.093 nan 8.300 nan 0.000 0.479 295 A N -0.170 122.504 122.820 -0.244 0.000 1.855 295 A HA -0.172 4.146 4.320 -0.004 0.000 0.215 295 A C 2.313 179.794 177.584 -0.172 0.000 1.191 295 A CA 1.687 53.597 52.037 -0.212 0.000 0.613 295 A CB -0.768 18.130 19.000 -0.170 0.000 0.829 295 A HN 0.280 nan 8.150 nan 0.000 0.442 296 R N -0.825 119.511 120.500 -0.273 0.000 2.091 296 R HA -0.172 4.165 4.340 -0.004 0.000 0.238 296 R C 2.556 178.737 176.300 -0.198 0.000 1.136 296 R CA 1.901 57.758 56.100 -0.405 0.000 0.959 296 R CB -0.342 29.503 30.300 -0.758 0.000 0.856 296 R HN 0.739 nan 8.270 nan 0.000 0.437 297 Q N -0.360 119.352 119.800 -0.146 0.000 1.975 297 Q HA -0.221 4.117 4.340 -0.004 0.000 0.205 297 Q C 2.155 178.154 176.000 -0.002 0.000 0.990 297 Q CA 2.036 57.811 55.803 -0.047 0.000 0.845 297 Q CB -0.240 28.485 28.738 -0.022 0.000 0.913 297 Q HN 0.431 nan 8.270 nan 0.000 0.420 298 A N 0.572 123.388 122.820 -0.006 0.000 1.896 298 A HA -0.270 4.048 4.320 -0.004 0.000 0.220 298 A C 1.998 179.605 177.584 0.037 0.000 1.206 298 A CA 1.831 53.879 52.037 0.018 0.000 0.647 298 A CB -1.094 17.909 19.000 0.004 0.000 0.828 298 A HN 0.453 nan 8.150 nan 0.000 0.455 299 L N -0.436 120.803 121.223 0.027 0.000 1.989 299 L HA -0.162 4.175 4.340 -0.004 0.000 0.211 299 L C 2.488 179.414 176.870 0.095 0.000 1.071 299 L CA 1.919 56.798 54.840 0.065 0.000 0.749 299 L CB -0.666 41.434 42.059 0.068 0.000 0.890 299 L HN 0.467 nan 8.230 nan 0.000 0.431 300 L N -1.093 120.190 121.223 0.101 0.000 2.013 300 L HA -0.297 4.041 4.340 -0.004 0.000 0.212 300 L C 2.614 179.544 176.870 0.100 0.000 1.073 300 L CA 1.472 56.385 54.840 0.122 0.000 0.753 300 L CB -0.832 41.300 42.059 0.122 0.000 0.890 300 L HN 0.433 nan 8.230 nan 0.000 0.432 301 A N 0.089 122.957 122.820 0.079 0.000 1.873 301 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 301 A C 2.198 179.837 177.584 0.092 0.000 1.193 301 A CA 1.798 53.879 52.037 0.074 0.000 0.629 301 A CB -0.845 18.189 19.000 0.056 0.000 0.826 301 A HN 0.378 nan 8.150 nan 0.000 0.447 302 L N -0.607 120.672 121.223 0.092 0.000 1.994 302 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 302 L C 2.520 179.491 176.870 0.168 0.000 1.071 302 L CA 1.250 56.156 54.840 0.111 0.000 0.745 302 L CB -0.698 41.418 42.059 0.094 0.000 0.892 302 L HN 0.249 nan 8.230 nan 0.000 0.431 303 V N 0.068 120.065 119.914 0.138 0.000 2.568 303 V HA -0.251 3.867 4.120 -0.004 0.000 0.253 303 V C 2.145 178.335 176.094 0.159 0.000 1.072 303 V CA 1.404 63.775 62.300 0.119 0.000 1.084 303 V CB -0.284 31.583 31.823 0.074 0.000 0.676 303 V HN 0.384 nan 8.190 nan 0.000 0.469 304 L N -1.075 120.261 121.223 0.189 0.000 2.554 304 L HA 0.219 4.556 4.340 -0.004 0.000 0.225 304 L C 0.626 177.702 176.870 0.343 0.000 1.104 304 L CA 0.415 55.383 54.840 0.213 0.000 0.866 304 L CB -0.066 42.072 42.059 0.131 0.000 1.047 304 L HN 0.359 nan 8.230 nan 0.000 0.468 305 N N 0.643 119.503 118.700 0.267 0.000 2.479 305 N HA 0.129 4.866 4.740 -0.004 0.000 0.261 305 N C 0.746 176.075 175.510 -0.302 0.000 0.979 305 N CA -0.181 52.896 53.050 0.045 0.000 0.930 305 N CB 2.130 40.627 38.487 0.017 0.000 1.172 305 N HN 0.092 nan 8.380 nan 0.000 0.499 306 R N 2.122 122.025 120.500 -0.994 0.000 2.103 306 R HA -0.130 4.208 4.340 -0.004 0.000 0.234 306 R C -0.140 175.843 176.300 -0.529 0.000 1.132 306 R CA 1.381 56.583 56.100 -1.498 0.000 0.925 306 R CB -0.087 29.504 30.300 -1.181 0.000 0.842 306 R HN 0.458 nan 8.270 nan 0.000 0.430 307 D N 1.251 121.463 120.400 -0.313 0.000 2.401 307 D HA 0.039 4.676 4.640 -0.004 0.000 0.254 307 D C -0.456 175.786 176.300 -0.097 0.000 1.192 307 D CA 0.083 53.990 54.000 -0.155 0.000 0.885 307 D CB 0.628 41.365 40.800 -0.105 0.000 1.147 307 D HN 0.181 nan 8.370 nan 0.000 0.478 308 L N 4.398 125.584 121.223 -0.061 0.000 2.700 308 L HA -0.093 4.244 4.340 -0.004 0.000 0.276 308 L C 0.487 177.349 176.870 -0.013 0.000 1.200 308 L CA -0.346 54.480 54.840 -0.024 0.000 0.951 308 L CB 0.291 42.345 42.059 -0.008 0.000 1.226 308 L HN 0.285 nan 8.230 nan 0.000 0.489 309 V N 3.731 123.644 119.914 -0.001 0.000 2.832 309 V HA -0.161 3.956 4.120 -0.004 0.000 0.299 309 V C 0.502 176.601 176.094 0.008 0.000 1.201 309 V CA -0.085 62.219 62.300 0.008 0.000 1.325 309 V CB -0.297 31.539 31.823 0.023 0.000 0.871 309 V HN 0.548 nan 8.190 nan 0.000 0.509 310 L N 0.000 121.227 121.223 0.007 0.000 2.949 310 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.845 54.840 0.009 0.000 0.813 310 L CB 0.000 42.063 42.059 0.006 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502