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 3d7s_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 1 A CB 0.000 18.893 19.000 -0.178 0.000 0.831 2 N N 2.160 120.832 118.700 -0.046 0.000 2.294 2 N HA 0.203 4.939 4.740 -0.007 0.000 0.248 2 N C -1.614 173.929 175.510 0.054 0.000 1.242 2 N CA 0.339 53.398 53.050 0.015 0.000 0.848 2 N CB 0.175 38.683 38.487 0.034 0.000 1.084 2 N HN 0.140 nan 8.380 nan 0.000 0.457 3 P HA -0.216 nan 4.420 nan 0.000 0.222 3 P C 0.274 177.613 177.300 0.065 0.000 1.154 3 P CA 1.273 64.402 63.100 0.048 0.000 0.874 3 P CB 0.105 31.827 31.700 0.038 0.000 0.787 4 L N -3.466 117.804 121.223 0.078 0.000 2.928 4 L HA 0.232 4.568 4.340 -0.007 0.000 0.246 4 L C 0.249 177.178 176.870 0.098 0.000 1.239 4 L CA -0.982 53.901 54.840 0.072 0.000 1.035 4 L CB -1.631 40.462 42.059 0.057 0.000 1.360 4 L HN -0.032 nan 8.230 nan 0.000 0.529 5 Y N 0.813 121.105 120.300 -0.015 0.000 2.379 5 Y HA 0.115 4.662 4.550 -0.006 0.000 0.337 5 Y C 1.256 177.129 175.900 -0.045 0.000 1.238 5 Y CA -0.277 57.810 58.100 -0.022 0.000 1.405 5 Y CB 0.596 39.047 38.460 -0.016 0.000 1.310 5 Y HN 0.245 nan 8.280 nan 0.000 0.569 6 Q N 1.869 121.275 119.800 -0.656 0.000 2.346 6 Q HA -0.308 4.028 4.340 -0.007 0.000 0.302 6 Q C -0.803 174.994 176.000 -0.339 0.000 1.196 6 Q CA 1.333 56.821 55.803 -0.526 0.000 0.929 6 Q CB -0.968 27.471 28.738 -0.498 0.000 1.245 6 Q HN 0.689 nan 8.270 nan 0.000 0.502 7 K N -0.264 119.979 120.400 -0.261 0.000 2.328 7 K HA 0.361 4.677 4.320 -0.007 0.000 0.246 7 K C -0.331 176.123 176.600 -0.242 0.000 0.955 7 K CA -0.760 55.372 56.287 -0.259 0.000 0.817 7 K CB 1.079 33.524 32.500 -0.090 0.000 1.208 7 K HN 0.095 nan 8.250 nan 0.000 0.432 8 H N 1.855 120.916 119.070 -0.016 0.000 2.615 8 H HA 0.218 4.770 4.556 -0.006 0.000 0.363 8 H C -0.414 174.919 175.328 0.008 0.000 1.148 8 H CA -0.055 55.989 56.048 -0.008 0.000 1.401 8 H CB 0.821 30.578 29.762 -0.009 0.000 1.461 8 H HN 0.285 nan 8.280 nan 0.000 0.588 9 I N 3.538 124.200 120.570 0.154 0.000 2.502 9 I HA 0.024 4.190 4.170 -0.007 0.000 0.276 9 I C 0.560 176.733 176.117 0.093 0.000 1.057 9 I CA 0.097 61.460 61.300 0.105 0.000 1.163 9 I CB 0.314 38.373 38.000 0.098 0.000 1.288 9 I HN 0.448 nan 8.210 nan 0.000 0.479 10 I N 0.904 121.520 120.570 0.077 0.000 3.904 10 I HA 0.248 4.415 4.170 -0.007 0.000 0.235 10 I C 1.028 177.177 176.117 0.055 0.000 1.062 10 I CA 0.525 61.856 61.300 0.051 0.000 1.574 10 I CB -0.484 37.529 38.000 0.020 0.000 1.503 10 I HN 0.381 nan 8.210 nan 0.000 0.463 11 S N 0.740 116.470 115.700 0.049 0.000 2.475 11 S HA 0.321 4.787 4.470 -0.007 0.000 0.298 11 S C 0.823 175.457 174.600 0.057 0.000 1.119 11 S CA -0.505 57.727 58.200 0.053 0.000 1.085 11 S CB 1.135 64.360 63.200 0.042 0.000 1.028 11 S HN 0.194 nan 8.310 nan 0.000 0.489 12 I N 5.207 125.815 120.570 0.063 0.000 2.264 12 I HA -0.160 4.006 4.170 -0.007 0.000 0.248 12 I C 1.801 177.954 176.117 0.060 0.000 1.111 12 I CA 1.613 62.950 61.300 0.063 0.000 1.382 12 I CB -0.643 37.396 38.000 0.065 0.000 1.060 12 I HN 0.717 nan 8.210 nan 0.000 0.418 13 N N 1.463 120.198 118.700 0.058 0.000 2.037 13 N HA -0.199 4.537 4.740 -0.007 0.000 0.196 13 N C 0.560 176.095 175.510 0.042 0.000 1.034 13 N CA 1.852 54.932 53.050 0.050 0.000 0.861 13 N CB -0.910 37.606 38.487 0.050 0.000 1.039 13 N HN 0.572 nan 8.380 nan 0.000 0.427 14 D N 1.041 121.465 120.400 0.041 0.000 2.934 14 D HA 0.062 4.698 4.640 -0.007 0.000 0.237 14 D C -0.234 176.090 176.300 0.040 0.000 1.158 14 D CA 0.155 54.177 54.000 0.036 0.000 0.971 14 D CB -0.317 40.503 40.800 0.034 0.000 1.123 14 D HN 0.243 nan 8.370 nan 0.000 0.467 15 L N 1.070 122.318 121.223 0.041 0.000 2.406 15 L HA 0.192 4.528 4.340 -0.007 0.000 0.272 15 L C 0.697 177.587 176.870 0.034 0.000 0.980 15 L CA -0.930 53.937 54.840 0.044 0.000 0.831 15 L CB 2.044 44.139 42.059 0.059 0.000 1.253 15 L HN 0.067 nan 8.230 nan 0.000 0.406 16 S N 2.316 118.030 115.700 0.024 0.000 2.596 16 S HA 0.204 4.670 4.470 -0.007 0.000 0.260 16 S C 1.021 175.621 174.600 0.000 0.000 1.336 16 S CA -0.237 57.965 58.200 0.004 0.000 0.993 16 S CB 1.428 64.630 63.200 0.003 0.000 0.923 16 S HN 0.759 nan 8.310 nan 0.000 0.567 17 R N 0.440 120.912 120.500 -0.048 0.000 2.075 17 R HA -0.073 4.263 4.340 -0.007 0.000 0.232 17 R C 1.537 177.832 176.300 -0.010 0.000 1.126 17 R CA 1.993 58.040 56.100 -0.089 0.000 0.963 17 R CB -0.685 29.474 30.300 -0.236 0.000 0.858 17 R HN 0.846 nan 8.270 nan 0.000 0.435 18 D N 0.275 120.670 120.400 -0.009 0.000 2.123 18 D HA -0.176 4.460 4.640 -0.007 0.000 0.196 18 D C 1.380 177.704 176.300 0.041 0.000 0.992 18 D CA 1.513 55.524 54.000 0.018 0.000 0.833 18 D CB -0.125 40.680 40.800 0.010 0.000 0.954 18 D HN 0.199 nan 8.370 nan 0.000 0.455 19 D N 0.281 120.704 120.400 0.038 0.000 2.120 19 D HA -0.154 4.482 4.640 -0.007 0.000 0.191 19 D C 2.273 178.615 176.300 0.070 0.000 0.994 19 D CA 0.762 54.792 54.000 0.050 0.000 0.838 19 D CB -0.598 40.230 40.800 0.047 0.000 0.976 19 D HN 0.172 nan 8.370 nan 0.000 0.447 20 L N 0.886 122.164 121.223 0.092 0.000 1.963 20 L HA -0.250 4.086 4.340 -0.007 0.000 0.220 20 L C 2.226 179.179 176.870 0.138 0.000 1.076 20 L CA 1.364 56.283 54.840 0.131 0.000 0.772 20 L CB -0.710 41.473 42.059 0.207 0.000 0.892 20 L HN 0.072 nan 8.230 nan 0.000 0.435 21 N N -0.066 118.730 118.700 0.160 0.000 2.184 21 N HA -0.230 4.506 4.740 -0.007 0.000 0.190 21 N C 1.741 177.317 175.510 0.109 0.000 1.011 21 N CA 1.560 54.701 53.050 0.151 0.000 0.867 21 N CB -0.307 38.262 38.487 0.137 0.000 0.993 21 N HN 0.208 nan 8.380 nan 0.000 0.433 22 L N 1.049 122.323 121.223 0.084 0.000 1.988 22 L HA -0.094 4.242 4.340 -0.007 0.000 0.207 22 L C 2.211 179.115 176.870 0.057 0.000 1.071 22 L CA 1.370 56.249 54.840 0.064 0.000 0.744 22 L CB -0.871 41.220 42.059 0.054 0.000 0.893 22 L HN -0.132 nan 8.230 nan 0.000 0.433 23 V N 0.092 120.037 119.914 0.053 0.000 2.252 23 V HA -0.351 3.765 4.120 -0.007 0.000 0.249 23 V C 2.662 178.756 176.094 -0.000 0.000 1.056 23 V CA 2.291 64.605 62.300 0.024 0.000 1.022 23 V CB -0.849 30.988 31.823 0.023 0.000 0.641 23 V HN 0.480 nan 8.190 nan 0.000 0.445 24 L N 0.154 121.410 121.223 0.055 0.000 1.990 24 L HA -0.236 4.100 4.340 -0.007 0.000 0.213 24 L C 2.834 179.789 176.870 0.141 0.000 1.072 24 L CA 1.826 56.737 54.840 0.118 0.000 0.755 24 L CB -1.011 41.196 42.059 0.246 0.000 0.889 24 L HN 0.387 nan 8.230 nan 0.000 0.432 25 A N -0.183 122.710 122.820 0.122 0.000 1.903 25 A HA -0.270 4.046 4.320 -0.007 0.000 0.219 25 A C 2.364 179.991 177.584 0.072 0.000 1.191 25 A CA 2.726 54.826 52.037 0.105 0.000 0.638 25 A CB -1.140 17.907 19.000 0.078 0.000 0.823 25 A HN 0.461 nan 8.150 nan 0.000 0.451 26 T N 0.350 114.927 114.554 0.038 0.000 2.622 26 T HA -0.048 4.298 4.350 -0.007 0.000 0.266 26 T C 2.244 176.939 174.700 -0.009 0.000 1.047 26 T CA 2.039 64.150 62.100 0.018 0.000 1.159 26 T CB -0.807 68.070 68.868 0.014 0.000 0.863 26 T HN 0.722 nan 8.240 nan 0.000 0.422 27 A N 2.016 124.776 122.820 -0.099 0.000 1.873 27 A HA -0.169 4.147 4.320 -0.007 0.000 0.219 27 A C 2.657 180.183 177.584 -0.097 0.000 1.269 27 A CA 2.783 54.651 52.037 -0.280 0.000 0.671 27 A CB -1.477 16.912 19.000 -1.020 0.000 0.842 27 A HN 0.604 nan 8.150 nan 0.000 0.460 28 A N -1.390 121.540 122.820 0.183 0.000 2.070 28 A HA -0.096 4.220 4.320 -0.007 0.000 0.220 28 A C 2.032 179.651 177.584 0.059 0.000 1.159 28 A CA 2.329 54.550 52.037 0.306 0.000 0.656 28 A CB -0.355 18.851 19.000 0.343 0.000 0.800 28 A HN 0.578 nan 8.150 nan 0.000 0.453 29 K N -0.328 120.094 120.400 0.036 0.000 2.098 29 K HA 0.188 4.504 4.320 -0.007 0.000 0.203 29 K C 1.711 178.303 176.600 -0.014 0.000 1.051 29 K CA 0.803 57.096 56.287 0.010 0.000 0.957 29 K CB -0.343 32.171 32.500 0.025 0.000 0.738 29 K HN 0.389 nan 8.250 nan 0.000 0.447 30 L N 0.778 121.998 121.223 -0.005 0.000 2.141 30 L HA -0.142 4.194 4.340 -0.007 0.000 0.209 30 L C 2.444 179.283 176.870 -0.052 0.000 1.094 30 L CA 1.277 56.138 54.840 0.035 0.000 0.763 30 L CB -0.279 41.851 42.059 0.117 0.000 0.908 30 L HN 0.242 nan 8.230 nan 0.000 0.437 31 K N 0.123 120.318 120.400 -0.341 0.000 2.002 31 K HA -0.204 4.112 4.320 -0.007 0.000 0.209 31 K C 2.122 178.528 176.600 -0.324 0.000 1.048 31 K CA 1.464 57.225 56.287 -0.878 0.000 0.930 31 K CB -0.139 31.770 32.500 -0.985 0.000 0.714 31 K HN 0.259 nan 8.250 nan 0.000 0.438 32 A N 0.999 123.717 122.820 -0.169 0.000 1.883 32 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 32 A C 0.286 177.850 177.584 -0.033 0.000 1.186 32 A CA 1.853 53.846 52.037 -0.074 0.000 0.624 32 A CB -0.446 18.531 19.000 -0.038 0.000 0.822 32 A HN 0.556 nan 8.150 nan 0.000 0.444 33 N N -0.315 118.376 118.700 -0.016 0.000 2.804 33 N HA 0.411 5.147 4.740 -0.007 0.000 0.251 33 N C -3.151 172.380 175.510 0.034 0.000 1.250 33 N CA -1.126 51.931 53.050 0.012 0.000 0.820 33 N CB 1.042 39.536 38.487 0.012 0.000 1.156 33 N HN 0.039 nan 8.380 nan 0.000 0.512 34 P HA -0.063 nan 4.420 nan 0.000 0.258 34 P C -0.652 176.693 177.300 0.075 0.000 1.187 34 P CA 0.413 63.570 63.100 0.095 0.000 0.767 34 P CB 0.356 32.123 31.700 0.111 0.000 0.770 35 Q N 5.982 125.828 119.800 0.077 0.000 2.730 35 Q HA 0.154 4.490 4.340 -0.007 0.000 0.244 35 Q C -1.449 174.588 176.000 0.061 0.000 1.176 35 Q CA -1.615 54.223 55.803 0.058 0.000 1.024 35 Q CB 0.768 29.536 28.738 0.050 0.000 1.215 35 Q HN 0.446 nan 8.270 nan 0.000 0.542 36 P HA -0.144 nan 4.420 nan 0.000 0.236 36 P C 0.226 177.557 177.300 0.052 0.000 1.172 36 P CA 1.108 64.245 63.100 0.062 0.000 0.759 36 P CB 0.451 32.188 31.700 0.062 0.000 0.843 37 E N -1.543 118.680 120.200 0.038 0.000 2.601 37 E HA 0.092 4.438 4.350 -0.007 0.000 0.219 37 E C 1.513 178.118 176.600 0.010 0.000 0.964 37 E CA -0.305 56.109 56.400 0.024 0.000 1.050 37 E CB 0.012 29.719 29.700 0.011 0.000 1.068 37 E HN 0.036 nan 8.360 nan 0.000 0.496 38 L N 0.742 121.979 121.223 0.022 0.000 1.990 38 L HA -0.171 4.165 4.340 -0.007 0.000 0.213 38 L C 1.560 178.440 176.870 0.017 0.000 1.072 38 L CA 1.785 56.637 54.840 0.020 0.000 0.755 38 L CB -0.067 42.013 42.059 0.035 0.000 0.889 38 L HN 0.144 nan 8.230 nan 0.000 0.432 39 L N 0.059 121.300 121.223 0.029 0.000 2.715 39 L HA 0.069 4.405 4.340 -0.007 0.000 0.238 39 L C 0.322 177.216 176.870 0.040 0.000 1.212 39 L CA -0.395 54.466 54.840 0.034 0.000 1.017 39 L CB -0.457 41.624 42.059 0.037 0.000 1.269 39 L HN 0.082 nan 8.230 nan 0.000 0.452 40 K N 0.470 120.880 120.400 0.016 0.000 2.412 40 K HA 0.016 4.332 4.320 -0.007 0.000 0.281 40 K C 0.472 177.130 176.600 0.098 0.000 1.027 40 K CA 0.648 56.960 56.287 0.042 0.000 0.989 40 K CB -0.175 32.280 32.500 -0.075 0.000 0.935 40 K HN 0.273 nan 8.250 nan 0.000 0.475 41 H N 1.099 120.182 119.070 0.023 0.000 3.151 41 H HA -0.141 4.411 4.556 -0.007 0.000 0.230 41 H C -0.600 174.741 175.328 0.021 0.000 1.186 41 H CA 0.351 56.412 56.048 0.022 0.000 1.124 41 H CB -0.587 29.189 29.762 0.024 0.000 1.208 41 H HN 0.387 nan 8.280 nan 0.000 0.318 42 K N 1.217 121.694 120.400 0.129 0.000 2.203 42 K HA 0.698 5.014 4.320 -0.007 0.000 0.251 42 K C 0.056 176.683 176.600 0.045 0.000 0.944 42 K CA -0.850 55.481 56.287 0.074 0.000 0.829 42 K CB 2.867 35.400 32.500 0.054 0.000 1.125 42 K HN -0.029 nan 8.250 nan 0.000 0.430 43 V N 3.041 122.976 119.914 0.035 0.000 2.604 43 V HA 0.550 4.666 4.120 -0.007 0.000 0.305 43 V C -0.381 175.724 176.094 0.017 0.000 1.043 43 V CA -0.865 61.449 62.300 0.024 0.000 0.888 43 V CB 1.703 33.548 31.823 0.038 0.000 0.995 43 V HN 0.591 nan 8.190 nan 0.000 0.429 44 I N 3.255 123.825 120.570 -0.001 0.000 2.512 44 I HA 0.593 4.759 4.170 -0.007 0.000 0.287 44 I C 0.261 176.369 176.117 -0.015 0.000 1.069 44 I CA -0.789 60.503 61.300 -0.013 0.000 1.056 44 I CB 1.989 39.967 38.000 -0.037 0.000 1.229 44 I HN 0.645 nan 8.210 nan 0.000 0.429 45 A N 3.897 126.715 122.820 -0.003 0.000 2.444 45 A HA 0.266 4.582 4.320 -0.007 0.000 0.273 45 A C 0.526 178.066 177.584 -0.073 0.000 1.136 45 A CA 0.049 52.084 52.037 -0.003 0.000 0.799 45 A CB 0.251 19.270 19.000 0.032 0.000 1.081 45 A HN 0.688 nan 8.150 nan 0.000 0.509 46 S N 2.964 118.620 115.700 -0.073 0.000 3.729 46 S HA 0.262 4.728 4.470 -0.007 0.000 0.235 46 S C -0.164 174.333 174.600 -0.172 0.000 1.367 46 S CA -0.571 57.589 58.200 -0.065 0.000 0.907 46 S CB -1.184 62.026 63.200 0.016 0.000 1.471 46 S HN 0.696 nan 8.310 nan 0.000 0.476 47 C N 4.892 123.984 119.300 -0.348 0.000 2.373 47 C HA 0.435 4.891 4.460 -0.007 0.000 0.354 47 C C -0.062 174.469 174.990 -0.766 0.000 1.249 47 C CA -0.642 57.878 59.018 -0.829 0.000 1.784 47 C CB -1.771 25.664 27.740 -0.509 0.000 2.408 47 C HN 0.766 nan 8.230 nan 0.000 0.542 48 F N 3.641 122.935 119.950 -1.093 0.000 2.366 48 F HA 0.354 4.875 4.527 -0.009 0.000 0.357 48 F C 0.699 176.348 175.800 -0.252 0.000 1.107 48 F CA -0.964 56.767 58.000 -0.449 0.000 1.208 48 F CB 0.046 38.874 39.000 -0.287 0.000 1.464 48 F HN 0.568 nan 8.300 nan 0.000 0.501 49 F N -0.038 119.923 119.950 0.017 0.000 2.365 49 F HA -0.083 4.438 4.527 -0.009 0.000 0.300 49 F C 1.353 177.137 175.800 -0.026 0.000 1.090 49 F CA 0.725 58.784 58.000 0.097 0.000 1.408 49 F CB 0.016 38.977 39.000 -0.066 0.000 1.060 49 F HN 0.248 nan 8.300 nan 0.000 0.534 50 E N 1.150 121.440 120.200 0.150 0.000 2.207 50 E HA 0.494 4.840 4.350 -0.007 0.000 0.250 50 E C -0.606 176.114 176.600 0.200 0.000 0.890 50 E CA -0.771 55.686 56.400 0.095 0.000 0.749 50 E CB 0.945 30.657 29.700 0.020 0.000 1.193 50 E HN 0.066 nan 8.360 nan 0.000 0.423 51 A N 3.272 126.198 122.820 0.178 0.000 2.584 51 A HA 0.061 4.377 4.320 -0.007 0.000 0.239 51 A C 0.507 178.194 177.584 0.172 0.000 1.043 51 A CA 0.875 53.017 52.037 0.174 0.000 0.756 51 A CB 0.275 19.316 19.000 0.068 0.000 0.963 51 A HN 0.471 nan 8.150 nan 0.000 0.511 52 S N 1.842 117.646 115.700 0.173 0.000 2.607 52 S HA 0.185 4.651 4.470 -0.007 0.000 0.196 52 S C 1.059 175.645 174.600 -0.024 0.000 0.911 52 S CA 0.534 58.816 58.200 0.138 0.000 1.133 52 S CB -0.404 62.980 63.200 0.307 0.000 1.612 52 S HN 1.205 nan 8.310 nan 0.000 0.437 53 T N 3.110 117.578 114.554 -0.143 0.000 2.616 53 T HA -0.348 3.998 4.350 -0.007 0.000 0.261 53 T C 1.872 176.512 174.700 -0.100 0.000 1.105 53 T CA 2.736 64.725 62.100 -0.186 0.000 1.159 53 T CB -0.451 68.351 68.868 -0.111 0.000 0.856 53 T HN 0.815 nan 8.240 nan 0.000 0.449 54 R N 0.073 120.560 120.500 -0.021 0.000 2.134 54 R HA -0.123 4.213 4.340 -0.007 0.000 0.248 54 R C 2.748 179.084 176.300 0.061 0.000 1.143 54 R CA 2.228 58.343 56.100 0.024 0.000 0.957 54 R CB -1.330 28.999 30.300 0.048 0.000 0.867 54 R HN 0.373 nan 8.270 nan 0.000 0.441 55 T N 0.446 115.074 114.554 0.123 0.000 2.737 55 T HA -0.107 4.240 4.350 -0.007 0.000 0.265 55 T C 1.801 176.683 174.700 0.303 0.000 1.038 55 T CA 1.274 63.536 62.100 0.269 0.000 1.144 55 T CB -0.170 68.980 68.868 0.470 0.000 0.866 55 T HN 0.301 nan 8.240 nan 0.000 0.434 56 R N 0.189 120.683 120.500 -0.010 0.000 2.082 56 R HA -0.104 4.232 4.340 -0.007 0.000 0.234 56 R C 2.238 178.536 176.300 -0.003 0.000 1.136 56 R CA 1.365 57.307 56.100 -0.262 0.000 0.935 56 R CB -0.533 29.203 30.300 -0.940 0.000 0.842 56 R HN 0.194 nan 8.270 nan 0.000 0.430 57 L N 0.570 121.766 121.223 -0.044 0.000 1.971 57 L HA -0.245 4.091 4.340 -0.007 0.000 0.215 57 L C 2.554 179.462 176.870 0.063 0.000 1.072 57 L CA 2.189 57.033 54.840 0.007 0.000 0.758 57 L CB -1.259 40.791 42.059 -0.014 0.000 0.889 57 L HN 0.253 nan 8.230 nan 0.000 0.433 58 S N -1.254 114.481 115.700 0.059 0.000 2.427 58 S HA -0.299 4.167 4.470 -0.007 0.000 0.231 58 S C 2.013 176.649 174.600 0.061 0.000 1.045 58 S CA 1.890 60.104 58.200 0.023 0.000 1.154 58 S CB -0.594 62.601 63.200 -0.010 0.000 1.093 58 S HN 0.277 nan 8.310 nan 0.000 0.422 59 F N 1.968 121.961 119.950 0.072 0.000 2.024 59 F HA -0.150 4.372 4.527 -0.007 0.000 0.296 59 F C 2.627 178.457 175.800 0.051 0.000 1.137 59 F CA 2.256 60.300 58.000 0.074 0.000 1.200 59 F CB -1.039 38.050 39.000 0.149 0.000 0.954 59 F HN 0.397 nan 8.300 nan 0.000 0.497 60 E N -1.117 119.269 120.200 0.310 0.000 2.233 60 E HA -0.241 4.105 4.350 -0.007 0.000 0.199 60 E C 2.003 178.741 176.600 0.231 0.000 1.004 60 E CA 1.739 58.257 56.400 0.197 0.000 0.819 60 E CB -0.410 29.388 29.700 0.163 0.000 0.738 60 E HN 0.450 nan 8.360 nan 0.000 0.478 61 T N 0.374 115.034 114.554 0.177 0.000 2.812 61 T HA -0.125 4.221 4.350 -0.007 0.000 0.264 61 T C 2.231 176.996 174.700 0.108 0.000 1.042 61 T CA 1.352 63.542 62.100 0.150 0.000 1.140 61 T CB -0.150 68.740 68.868 0.038 0.000 0.870 61 T HN 0.280 nan 8.240 nan 0.000 0.445 62 S N 2.008 117.742 115.700 0.058 0.000 2.368 62 S HA -0.102 4.364 4.470 -0.007 0.000 0.225 62 S C 2.132 176.764 174.600 0.053 0.000 1.030 62 S CA 1.043 59.259 58.200 0.026 0.000 0.999 62 S CB -0.720 62.481 63.200 0.002 0.000 0.844 62 S HN 0.324 nan 8.310 nan 0.000 0.459 63 M N 0.884 120.516 119.600 0.054 0.000 2.144 63 M HA -0.183 4.293 4.480 -0.007 0.000 0.260 63 M C 2.217 178.440 176.300 -0.128 0.000 1.067 63 M CA 2.065 57.338 55.300 -0.045 0.000 1.095 63 M CB -0.472 32.058 32.600 -0.116 0.000 1.365 63 M HN 0.470 nan 8.290 nan 0.000 0.406 64 H N -1.115 117.982 119.070 0.045 0.000 2.343 64 H HA 0.066 4.618 4.556 -0.007 0.000 0.303 64 H C 1.947 177.296 175.328 0.034 0.000 1.068 64 H CA 0.873 56.943 56.048 0.036 0.000 1.359 64 H CB 0.145 29.922 29.762 0.025 0.000 1.402 64 H HN 0.088 nan 8.280 nan 0.000 0.515 65 R N 0.745 121.333 120.500 0.146 0.000 2.303 65 R HA -0.057 4.279 4.340 -0.007 0.000 0.225 65 R C 0.824 177.175 176.300 0.086 0.000 1.114 65 R CA 0.703 56.863 56.100 0.099 0.000 1.007 65 R CB -0.342 29.998 30.300 0.066 0.000 0.861 65 R HN 0.408 nan 8.270 nan 0.000 0.471 66 L N -0.402 120.864 121.223 0.072 0.000 2.872 66 L HA 0.241 4.577 4.340 -0.007 0.000 0.245 66 L C 0.955 177.856 176.870 0.053 0.000 1.211 66 L CA 0.130 55.006 54.840 0.059 0.000 1.013 66 L CB 0.229 42.318 42.059 0.051 0.000 1.326 66 L HN 0.257 nan 8.230 nan 0.000 0.525 67 G N 0.577 109.416 108.800 0.066 0.000 2.189 67 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.267 67 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.267 67 G C 0.451 175.388 174.900 0.062 0.000 0.975 67 G CA 0.335 45.476 45.100 0.069 0.000 0.644 67 G HN 0.547 nan 8.290 nan 0.000 0.537 68 A N -0.077 122.756 122.820 0.022 0.000 2.302 68 A HA 0.813 5.129 4.320 -0.007 0.000 0.285 68 A C 0.745 178.290 177.584 -0.066 0.000 1.105 68 A CA 0.772 52.805 52.037 -0.007 0.000 0.816 68 A CB 0.745 19.729 19.000 -0.027 0.000 1.067 68 A HN 1.735 nan 8.150 nan 0.000 0.489 69 S N -0.012 115.665 115.700 -0.037 0.000 2.608 69 S HA 0.739 5.205 4.470 -0.007 0.000 0.291 69 S C -0.431 174.120 174.600 -0.082 0.000 1.146 69 S CA -0.641 57.532 58.200 -0.044 0.000 1.043 69 S CB 1.405 64.615 63.200 0.017 0.000 1.037 69 S HN 0.816 nan 8.310 nan 0.000 0.520 70 V N 1.234 121.104 119.914 -0.073 0.000 2.735 70 V HA 0.837 4.953 4.120 -0.007 0.000 0.310 70 V C -0.461 175.647 176.094 0.022 0.000 1.061 70 V CA -0.770 61.501 62.300 -0.048 0.000 0.913 70 V CB 1.454 33.225 31.823 -0.087 0.000 1.005 70 V HN 1.140 nan 8.190 nan 0.000 0.428 71 V N 0.461 120.392 119.914 0.030 0.000 2.851 71 V HA 1.116 5.232 4.120 -0.007 0.000 0.307 71 V C -0.186 175.947 176.094 0.065 0.000 1.129 71 V CA 0.401 62.735 62.300 0.057 0.000 0.932 71 V CB 1.291 33.155 31.823 0.070 0.000 1.024 71 V HN 1.406 nan 8.190 nan 0.000 0.426 72 G N 2.709 111.560 108.800 0.085 0.000 2.474 72 G HA2 0.843 4.799 3.960 -0.007 0.000 0.234 72 G HA3 0.843 4.799 3.960 -0.007 0.000 0.234 72 G C -1.347 173.673 174.900 0.200 0.000 1.204 72 G CA 0.161 45.314 45.100 0.089 0.000 0.939 72 G HN 2.159 nan 8.290 nan 0.000 0.491 73 F N -2.543 117.391 119.950 -0.026 0.000 2.807 73 F HA 0.811 5.332 4.527 -0.009 0.000 0.316 73 F C -0.543 175.244 175.800 -0.023 0.000 1.162 73 F CA -0.683 57.290 58.000 -0.046 0.000 0.910 73 F CB 1.666 40.617 39.000 -0.081 0.000 1.314 73 F HN 0.602 nan 8.300 nan 0.000 0.454 74 S N 0.775 116.572 115.700 0.162 0.000 2.204 74 S HA 0.171 4.637 4.470 -0.007 0.000 0.178 74 S C -1.012 173.712 174.600 0.207 0.000 1.493 74 S CA -0.474 57.780 58.200 0.090 0.000 1.266 74 S CB -0.780 62.392 63.200 -0.047 0.000 1.232 74 S HN 0.788 nan 8.310 nan 0.000 0.406 75 D N 1.964 122.610 120.400 0.409 0.000 2.449 75 D HA 0.079 4.716 4.640 -0.007 0.000 0.278 75 D C 0.886 177.278 176.300 0.154 0.000 1.417 75 D CA 0.582 54.729 54.000 0.245 0.000 1.192 75 D CB 0.161 41.109 40.800 0.247 0.000 1.129 75 D HN 0.292 nan 8.370 nan 0.000 0.539 76 S N 2.320 118.078 115.700 0.096 0.000 2.380 76 S HA 0.354 4.820 4.470 -0.007 0.000 0.168 76 S C 1.581 176.206 174.600 0.042 0.000 1.296 76 S CA 0.115 58.353 58.200 0.064 0.000 2.072 76 S CB -0.172 63.053 63.200 0.041 0.000 0.456 76 S HN 0.606 nan 8.310 nan 0.000 0.388 77 A N 0.687 123.522 122.820 0.025 0.000 2.197 77 A HA 0.237 4.553 4.320 -0.007 0.000 0.210 77 A C 1.518 179.107 177.584 0.009 0.000 1.180 77 A CA 0.191 52.236 52.037 0.014 0.000 0.846 77 A CB -0.359 18.645 19.000 0.006 0.000 0.884 77 A HN 0.601 nan 8.150 nan 0.000 0.487 78 N N -0.369 118.338 118.700 0.010 0.000 2.203 78 N HA 0.007 4.743 4.740 -0.007 0.000 0.207 78 N C 0.374 175.887 175.510 0.005 0.000 1.130 78 N CA 0.993 54.046 53.050 0.005 0.000 0.861 78 N CB 0.525 39.013 38.487 0.002 0.000 1.005 78 N HN 0.300 nan 8.380 nan 0.000 0.507 79 T N -1.301 113.260 114.554 0.012 0.000 3.019 79 T HA 0.005 4.351 4.350 -0.007 0.000 0.247 79 T C 0.920 175.624 174.700 0.007 0.000 0.992 79 T CA 0.063 62.167 62.100 0.007 0.000 1.036 79 T CB 0.044 68.927 68.868 0.025 0.000 1.063 79 T HN 0.285 nan 8.240 nan 0.000 0.476 80 S N 2.691 118.404 115.700 0.021 0.000 3.983 80 S HA 0.277 4.743 4.470 -0.007 0.000 0.194 80 S C 0.846 175.451 174.600 0.008 0.000 1.464 80 S CA -0.577 57.636 58.200 0.021 0.000 1.021 80 S CB -0.258 62.960 63.200 0.030 0.000 1.424 80 S HN 0.240 nan 8.310 nan 0.000 0.473 81 L N 1.564 122.788 121.223 0.001 0.000 2.607 81 L HA 0.544 4.880 4.340 -0.007 0.000 0.228 81 L C 0.605 177.472 176.870 -0.004 0.000 1.123 81 L CA 0.271 55.109 54.840 -0.003 0.000 0.890 81 L CB -0.111 41.944 42.059 -0.006 0.000 1.103 81 L HN 0.562 nan 8.230 nan 0.000 0.468 82 G N -0.101 108.697 108.800 -0.003 0.000 2.533 82 G HA2 0.340 4.296 3.960 -0.007 0.000 0.310 82 G HA3 0.340 4.296 3.960 -0.007 0.000 0.310 82 G C 0.120 175.020 174.900 -0.000 0.000 1.266 82 G CA -0.426 44.672 45.100 -0.004 0.000 0.967 82 G HN 0.084 nan 8.290 nan 0.000 0.493 83 K N 0.495 120.893 120.400 -0.004 0.000 2.361 83 K HA 0.133 4.449 4.320 -0.007 0.000 0.194 83 K C 0.609 177.204 176.600 -0.009 0.000 1.032 83 K CA 0.495 56.779 56.287 -0.005 0.000 1.048 83 K CB 0.399 32.895 32.500 -0.007 0.000 0.842 83 K HN 0.457 nan 8.250 nan 0.000 0.526 84 K N -1.475 118.919 120.400 -0.010 0.000 3.394 84 K HA 0.326 4.642 4.320 -0.007 0.000 0.166 84 K C -0.158 176.434 176.600 -0.014 0.000 1.063 84 K CA -0.493 55.785 56.287 -0.013 0.000 0.764 84 K CB 0.549 33.041 32.500 -0.013 0.000 0.870 84 K HN -0.041 nan 8.250 nan 0.000 0.556 85 G N 0.484 109.276 108.800 -0.013 0.000 4.988 85 G HA2 0.443 4.399 3.960 -0.007 0.000 0.227 85 G HA3 0.443 4.399 3.960 -0.007 0.000 0.227 85 G C -1.117 173.774 174.900 -0.015 0.000 0.955 85 G CA -0.305 44.787 45.100 -0.014 0.000 0.784 85 G HN 0.090 nan 8.290 nan 0.000 0.537 86 E N 0.780 120.969 120.200 -0.018 0.000 4.743 86 E HA -0.040 4.306 4.350 -0.007 0.000 0.370 86 E C -0.181 176.400 176.600 -0.033 0.000 1.110 86 E CA -0.005 56.382 56.400 -0.021 0.000 0.723 86 E CB -0.572 29.124 29.700 -0.006 0.000 1.108 86 E HN 0.553 nan 8.360 nan 0.000 0.623 87 T N 0.711 115.227 114.554 -0.062 0.000 2.899 87 T HA 0.340 4.686 4.350 -0.007 0.000 0.295 87 T C 1.696 176.313 174.700 -0.139 0.000 1.033 87 T CA -0.527 61.511 62.100 -0.103 0.000 1.084 87 T CB 0.765 69.553 68.868 -0.134 0.000 0.979 87 T HN 0.508 nan 8.240 nan 0.000 0.532 88 L N 2.329 123.439 121.223 -0.189 0.000 1.990 88 L HA -0.099 4.237 4.340 -0.007 0.000 0.213 88 L C 2.947 179.631 176.870 -0.310 0.000 1.072 88 L CA 2.235 56.920 54.840 -0.258 0.000 0.755 88 L CB -1.289 40.542 42.059 -0.380 0.000 0.889 88 L HN 1.022 nan 8.230 nan 0.000 0.432 89 A N 0.044 122.574 122.820 -0.483 0.000 1.869 89 A HA -0.327 3.990 4.320 -0.007 0.000 0.218 89 A C 1.798 179.105 177.584 -0.462 0.000 1.203 89 A CA 2.401 53.933 52.037 -0.842 0.000 0.638 89 A CB -0.938 17.282 19.000 -1.300 0.000 0.831 89 A HN 0.541 nan 8.150 nan 0.000 0.450 90 D N -0.703 119.527 120.400 -0.283 0.000 2.123 90 D HA -0.096 4.540 4.640 -0.007 0.000 0.196 90 D C 2.116 178.366 176.300 -0.084 0.000 0.992 90 D CA 1.881 55.803 54.000 -0.130 0.000 0.833 90 D CB -0.886 39.863 40.800 -0.085 0.000 0.954 90 D HN 0.481 nan 8.370 nan 0.000 0.455 91 T N 1.428 115.941 114.554 -0.067 0.000 2.652 91 T HA -0.126 4.220 4.350 -0.007 0.000 0.267 91 T C 1.983 176.687 174.700 0.007 0.000 1.039 91 T CA 0.616 62.721 62.100 0.009 0.000 1.153 91 T CB -0.134 68.810 68.868 0.126 0.000 0.863 91 T HN 0.067 nan 8.240 nan 0.000 0.428 92 I N 1.723 122.286 120.570 -0.012 0.000 2.163 92 I HA -0.152 4.014 4.170 -0.007 0.000 0.243 92 I C 2.689 178.803 176.117 -0.004 0.000 1.085 92 I CA 1.246 62.551 61.300 0.008 0.000 1.347 92 I CB -1.584 36.408 38.000 -0.014 0.000 1.044 92 I HN 0.192 nan 8.210 nan 0.000 0.408 93 S N 0.711 116.410 115.700 -0.001 0.000 2.359 93 S HA -0.158 4.308 4.470 -0.007 0.000 0.223 93 S C 2.242 176.814 174.600 -0.046 0.000 1.039 93 S CA 1.626 59.844 58.200 0.031 0.000 1.042 93 S CB -0.480 62.756 63.200 0.061 0.000 0.915 93 S HN 0.260 nan 8.310 nan 0.000 0.439 94 V N 2.157 122.019 119.914 -0.086 0.000 2.220 94 V HA -0.201 3.915 4.120 -0.007 0.000 0.246 94 V C 2.107 177.920 176.094 -0.468 0.000 1.049 94 V CA 1.865 64.057 62.300 -0.179 0.000 1.003 94 V CB -0.720 31.031 31.823 -0.120 0.000 0.634 94 V HN 0.450 nan 8.190 nan 0.000 0.444 95 I N 0.231 120.551 120.570 -0.417 0.000 2.423 95 I HA -0.239 3.927 4.170 -0.007 0.000 0.254 95 I C 2.559 178.454 176.117 -0.370 0.000 1.151 95 I CA 1.663 62.647 61.300 -0.526 0.000 1.421 95 I CB -0.387 37.525 38.000 -0.147 0.000 1.079 95 I HN 0.314 nan 8.210 nan 0.000 0.431 96 S N -0.040 115.546 115.700 -0.190 0.000 2.537 96 S HA -0.149 4.317 4.470 -0.007 0.000 0.240 96 S C 1.907 176.465 174.600 -0.070 0.000 0.981 96 S CA 1.706 59.859 58.200 -0.079 0.000 0.948 96 S CB -0.441 62.750 63.200 -0.015 0.000 0.759 96 S HN 0.655 nan 8.310 nan 0.000 0.531 97 T N -2.276 112.188 114.554 -0.150 0.000 3.069 97 T HA 0.254 4.600 4.350 -0.007 0.000 0.252 97 T C 1.237 176.044 174.700 0.180 0.000 1.053 97 T CA -0.265 61.839 62.100 0.007 0.000 0.964 97 T CB -0.315 68.579 68.868 0.043 0.000 1.005 97 T HN 0.602 nan 8.240 nan 0.000 0.532 98 Y N 1.286 121.605 120.300 0.031 0.000 2.353 98 Y HA 0.330 4.875 4.550 -0.008 0.000 0.294 98 Y C 1.469 177.383 175.900 0.022 0.000 1.135 98 Y CA -0.552 57.563 58.100 0.025 0.000 1.176 98 Y CB 0.302 38.779 38.460 0.028 0.000 1.124 98 Y HN 0.112 nan 8.280 nan 0.000 0.537 99 V N -0.866 119.163 119.914 0.191 0.000 3.369 99 V HA 0.169 4.285 4.120 -0.007 0.000 0.309 99 V C 0.128 176.258 176.094 0.060 0.000 1.069 99 V CA -0.681 61.684 62.300 0.107 0.000 1.042 99 V CB 1.115 32.988 31.823 0.083 0.000 1.192 99 V HN 0.159 nan 8.190 nan 0.000 0.447 100 D N 0.259 120.682 120.400 0.038 0.000 2.388 100 D HA 0.460 5.096 4.640 -0.007 0.000 0.208 100 D C 0.491 176.787 176.300 -0.005 0.000 1.035 100 D CA 1.282 55.292 54.000 0.016 0.000 0.875 100 D CB 1.286 42.096 40.800 0.017 0.000 0.984 100 D HN 0.818 nan 8.370 nan 0.000 0.508 101 A N 0.349 123.168 122.820 -0.002 0.000 2.612 101 A HA 0.653 4.969 4.320 -0.007 0.000 0.293 101 A C -1.693 175.880 177.584 -0.019 0.000 1.075 101 A CA -0.599 51.428 52.037 -0.016 0.000 0.680 101 A CB 1.235 20.218 19.000 -0.028 0.000 1.279 101 A HN 0.012 nan 8.150 nan 0.000 0.411 102 I N 1.388 121.943 120.570 -0.025 0.000 2.468 102 I HA 0.385 4.551 4.170 -0.007 0.000 0.284 102 I C -0.986 175.071 176.117 -0.101 0.000 1.038 102 I CA -0.774 60.501 61.300 -0.041 0.000 1.083 102 I CB 2.005 40.009 38.000 0.006 0.000 1.223 102 I HN 0.308 nan 8.210 nan 0.000 0.443 103 V N 7.539 127.335 119.914 -0.196 0.000 2.311 103 V HA 0.462 4.578 4.120 -0.007 0.000 0.275 103 V C 0.121 176.007 176.094 -0.347 0.000 1.022 103 V CA -0.407 61.666 62.300 -0.380 0.000 0.830 103 V CB 1.144 32.561 31.823 -0.676 0.000 1.012 103 V HN 0.725 nan 8.190 nan 0.000 0.452 104 M N 4.230 123.665 119.600 -0.275 0.000 2.535 104 M HA 0.785 5.261 4.480 -0.007 0.000 0.314 104 M C -0.836 175.299 176.300 -0.275 0.000 1.153 104 M CA -0.766 54.406 55.300 -0.212 0.000 0.924 104 M CB 2.552 35.203 32.600 0.085 0.000 1.710 104 M HN 0.424 nan 8.290 nan 0.000 0.451 105 R N 1.147 121.431 120.500 -0.361 0.000 2.670 105 R HA 0.561 4.897 4.340 -0.007 0.000 0.289 105 R C -1.724 174.613 176.300 0.061 0.000 0.965 105 R CA -0.468 55.459 56.100 -0.288 0.000 0.899 105 R CB 1.509 31.398 30.300 -0.685 0.000 1.173 105 R HN 0.907 nan 8.270 nan 0.000 0.456 106 H N 3.494 122.535 119.070 -0.048 0.000 2.974 106 H HA 0.246 4.800 4.556 -0.003 0.000 0.366 106 H C -2.265 173.051 175.328 -0.020 0.000 1.155 106 H CA -1.943 54.099 56.048 -0.010 0.000 1.186 106 H CB 2.867 32.566 29.762 -0.104 0.000 1.799 106 H HN 0.396 nan 8.280 nan 0.000 0.541 107 P HA -0.065 nan 4.420 nan 0.000 0.222 107 P C -0.330 177.011 177.300 0.068 0.000 1.147 107 P CA 1.170 64.254 63.100 -0.028 0.000 0.790 107 P CB 0.515 32.148 31.700 -0.110 0.000 0.780 108 Q N -0.264 119.683 119.800 0.246 0.000 2.309 108 Q HA 0.295 4.631 4.340 -0.007 0.000 0.264 108 Q C -0.413 175.625 176.000 0.064 0.000 1.008 108 Q CA -0.845 55.054 55.803 0.160 0.000 0.853 108 Q CB 1.320 30.162 28.738 0.173 0.000 1.314 108 Q HN 0.003 nan 8.270 nan 0.000 0.448 109 E N 0.065 120.272 120.200 0.011 0.000 2.398 109 E HA 0.292 4.638 4.350 -0.007 0.000 0.263 109 E C 0.837 177.400 176.600 -0.060 0.000 1.046 109 E CA 1.194 57.584 56.400 -0.018 0.000 0.908 109 E CB 0.489 30.182 29.700 -0.012 0.000 0.963 109 E HN 0.833 nan 8.360 nan 0.000 0.431 110 G N 1.411 110.170 108.800 -0.069 0.000 2.268 110 G HA2 -0.388 3.568 3.960 -0.007 0.000 0.240 110 G HA3 -0.388 3.568 3.960 -0.007 0.000 0.240 110 G C 1.256 176.066 174.900 -0.150 0.000 1.010 110 G CA 0.678 45.723 45.100 -0.091 0.000 0.618 110 G HN 0.709 nan 8.290 nan 0.000 0.516 111 A N 1.047 123.721 122.820 -0.244 0.000 1.870 111 A HA 0.151 4.468 4.320 -0.007 0.000 0.219 111 A C 2.974 180.402 177.584 -0.259 0.000 1.224 111 A CA 3.926 55.718 52.037 -0.408 0.000 0.650 111 A CB -1.326 17.221 19.000 -0.755 0.000 0.836 111 A HN 2.031 nan 8.150 nan 0.000 0.454 112 A N -0.757 121.964 122.820 -0.166 0.000 1.903 112 A HA -0.279 4.038 4.320 -0.007 0.000 0.219 112 A C 2.281 179.794 177.584 -0.118 0.000 1.191 112 A CA 2.354 54.326 52.037 -0.107 0.000 0.638 112 A CB -0.611 18.358 19.000 -0.051 0.000 0.823 112 A HN 0.612 nan 8.150 nan 0.000 0.451 113 R N -0.664 119.772 120.500 -0.106 0.000 2.080 113 R HA -0.122 4.215 4.340 -0.007 0.000 0.236 113 R C 2.253 178.497 176.300 -0.094 0.000 1.137 113 R CA 1.698 57.735 56.100 -0.106 0.000 0.943 113 R CB -0.481 29.776 30.300 -0.072 0.000 0.846 113 R HN 0.592 nan 8.270 nan 0.000 0.431 114 L N 0.407 121.586 121.223 -0.073 0.000 1.956 114 L HA -0.207 4.129 4.340 -0.007 0.000 0.216 114 L C 2.407 179.326 176.870 0.081 0.000 1.073 114 L CA 2.129 56.974 54.840 0.008 0.000 0.762 114 L CB -0.672 41.339 42.059 -0.081 0.000 0.889 114 L HN 0.341 nan 8.230 nan 0.000 0.433 115 A N -0.848 121.949 122.820 -0.037 0.000 1.985 115 A HA -0.342 3.974 4.320 -0.007 0.000 0.223 115 A C 2.221 179.831 177.584 0.042 0.000 1.189 115 A CA 2.771 54.810 52.037 0.004 0.000 0.658 115 A CB -1.533 17.433 19.000 -0.056 0.000 0.820 115 A HN 0.649 nan 8.150 nan 0.000 0.464 116 T N 0.282 114.769 114.554 -0.111 0.000 2.699 116 T HA -0.178 4.168 4.350 -0.007 0.000 0.268 116 T C 1.291 175.899 174.700 -0.154 0.000 1.036 116 T CA 1.781 63.686 62.100 -0.325 0.000 1.147 116 T CB -0.381 68.149 68.868 -0.563 0.000 0.862 116 T HN 0.794 nan 8.240 nan 0.000 0.446 117 E N -0.300 119.845 120.200 -0.091 0.000 2.416 117 E HA 0.122 4.468 4.350 -0.007 0.000 0.189 117 E C -0.081 176.189 176.600 -0.550 0.000 1.091 117 E CA 0.183 56.412 56.400 -0.286 0.000 0.889 117 E CB 0.009 29.485 29.700 -0.374 0.000 1.015 117 E HN 0.551 nan 8.360 nan 0.000 0.479 118 F N -0.637 119.276 119.950 -0.062 0.000 2.944 118 F HA 0.067 4.591 4.527 -0.004 0.000 0.332 118 F C 1.256 177.037 175.800 -0.032 0.000 1.215 118 F CA -0.259 57.714 58.000 -0.045 0.000 1.079 118 F CB 0.971 39.937 39.000 -0.056 0.000 1.272 118 F HN -0.017 nan 8.300 nan 0.000 0.509 119 S N -1.129 114.637 115.700 0.110 0.000 2.578 119 S HA 0.557 5.023 4.470 -0.007 0.000 0.231 119 S C 1.282 175.919 174.600 0.062 0.000 0.994 119 S CA 0.251 58.501 58.200 0.084 0.000 0.956 119 S CB 0.013 63.271 63.200 0.096 0.000 0.870 119 S HN 0.588 nan 8.310 nan 0.000 0.494 120 G N 3.731 112.556 108.800 0.041 0.000 2.611 120 G HA2 -0.396 3.560 3.960 -0.007 0.000 0.301 120 G HA3 -0.396 3.560 3.960 -0.007 0.000 0.301 120 G C 0.461 175.381 174.900 0.034 0.000 1.233 120 G CA 0.414 45.528 45.100 0.023 0.000 0.993 120 G HN 0.603 nan 8.290 nan 0.000 0.553 121 N N 0.321 119.028 118.700 0.011 0.000 2.336 121 N HA 0.119 4.855 4.740 -0.007 0.000 0.189 121 N C 0.662 176.150 175.510 -0.037 0.000 1.113 121 N CA 0.562 53.600 53.050 -0.020 0.000 0.858 121 N CB 0.966 39.434 38.487 -0.031 0.000 0.970 121 N HN 0.389 nan 8.380 nan 0.000 0.471 122 V N 3.347 123.264 119.914 0.005 0.000 2.521 122 V HA 0.125 4.241 4.120 -0.007 0.000 0.286 122 V C -2.012 174.101 176.094 0.032 0.000 1.034 122 V CA -1.012 61.289 62.300 0.002 0.000 1.045 122 V CB 0.810 32.645 31.823 0.020 0.000 0.974 122 V HN 0.002 nan 8.190 nan 0.000 0.480 123 P HA 0.283 nan 4.420 nan 0.000 0.275 123 P C -0.843 176.517 177.300 0.099 0.000 1.227 123 P CA -0.060 63.024 63.100 -0.028 0.000 0.781 123 P CB 0.961 32.586 31.700 -0.126 0.000 0.906 124 V N 1.335 121.406 119.914 0.261 0.000 2.604 124 V HA 0.649 4.765 4.120 -0.007 0.000 0.305 124 V C -1.200 174.953 176.094 0.099 0.000 1.043 124 V CA -0.927 61.450 62.300 0.129 0.000 0.888 124 V CB 1.697 33.570 31.823 0.084 0.000 0.995 124 V HN 0.107 nan 8.190 nan 0.000 0.429 125 L N 4.375 125.604 121.223 0.011 0.000 2.342 125 L HA 0.465 4.801 4.340 -0.007 0.000 0.276 125 L C 0.301 177.165 176.870 -0.011 0.000 0.997 125 L CA -0.170 54.681 54.840 0.019 0.000 0.838 125 L CB 1.200 43.263 42.059 0.006 0.000 1.224 125 L HN 0.932 nan 8.230 nan 0.000 0.416 126 N N 2.117 120.844 118.700 0.046 0.000 2.452 126 N HA 0.152 4.888 4.740 -0.007 0.000 0.266 126 N C 0.527 176.129 175.510 0.153 0.000 1.209 126 N CA 0.288 53.371 53.050 0.055 0.000 0.929 126 N CB 1.041 39.566 38.487 0.064 0.000 1.063 126 N HN 0.777 nan 8.380 nan 0.000 0.472 127 A N 3.011 125.895 122.820 0.107 0.000 2.423 127 A HA 0.377 4.693 4.320 -0.007 0.000 0.246 127 A C 0.648 178.381 177.584 0.248 0.000 1.278 127 A CA 0.215 52.432 52.037 0.300 0.000 0.903 127 A CB -0.084 18.955 19.000 0.064 0.000 0.997 127 A HN 0.862 nan 8.150 nan 0.000 0.510 128 G N 1.382 110.266 108.800 0.140 0.000 2.781 128 G HA2 0.210 4.166 3.960 -0.007 0.000 0.468 128 G HA3 0.210 4.166 3.960 -0.007 0.000 0.468 128 G C -1.250 173.651 174.900 0.002 0.000 1.186 128 G CA -0.291 44.809 45.100 -0.000 0.000 1.220 128 G HN 0.451 nan 8.290 nan 0.000 0.564 129 D N 1.942 122.360 120.400 0.030 0.000 2.467 129 D HA 0.561 5.198 4.640 -0.007 0.000 0.220 129 D C 1.291 177.606 176.300 0.026 0.000 1.103 129 D CA 0.582 54.599 54.000 0.029 0.000 0.886 129 D CB 0.737 41.531 40.800 -0.011 0.000 1.025 129 D HN 1.690 nan 8.370 nan 0.000 0.514 130 G N 3.046 111.868 108.800 0.037 0.000 2.574 130 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.286 130 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.286 130 G C 0.688 175.592 174.900 0.006 0.000 1.212 130 G CA 0.751 45.865 45.100 0.022 0.000 0.979 130 G HN 1.194 nan 8.290 nan 0.000 0.557 131 S N 0.646 116.352 115.700 0.010 0.000 2.582 131 S HA 0.215 4.681 4.470 -0.007 0.000 0.234 131 S C 1.091 175.702 174.600 0.017 0.000 0.961 131 S CA 0.878 59.085 58.200 0.011 0.000 0.953 131 S CB -0.204 63.010 63.200 0.023 0.000 0.800 131 S HN 0.842 nan 8.310 nan 0.000 0.471 132 N N 0.546 119.259 118.700 0.021 0.000 2.129 132 N HA 0.072 4.808 4.740 -0.007 0.000 0.224 132 N C 0.086 175.631 175.510 0.058 0.000 1.039 132 N CA -0.013 53.056 53.050 0.031 0.000 1.101 132 N CB 0.301 38.799 38.487 0.018 0.000 1.401 132 N HN 0.299 nan 8.380 nan 0.000 0.582 133 Q N -0.601 119.242 119.800 0.071 0.000 2.166 133 Q HA 0.174 4.510 4.340 -0.007 0.000 0.226 133 Q C -0.721 175.396 176.000 0.196 0.000 0.989 133 Q CA -0.041 55.829 55.803 0.112 0.000 0.966 133 Q CB 0.985 29.777 28.738 0.091 0.000 1.173 133 Q HN 0.693 nan 8.270 nan 0.000 0.509 134 H N -0.871 118.235 119.070 0.060 0.000 5.515 134 H HA 0.077 4.630 4.556 -0.005 0.000 0.710 134 H C -2.256 173.122 175.328 0.084 0.000 1.693 134 H CA -0.412 55.682 56.048 0.077 0.000 1.383 134 H CB -0.151 29.656 29.762 0.075 0.000 4.084 134 H HN 0.296 nan 8.280 nan 0.000 0.635 135 P HA -0.317 nan 4.420 nan 0.000 0.219 135 P C 1.710 178.949 177.300 -0.102 0.000 1.153 135 P CA 2.617 65.714 63.100 -0.005 0.000 0.865 135 P CB -0.010 31.718 31.700 0.045 0.000 0.788 136 T N -1.938 112.511 114.554 -0.175 0.000 2.685 136 T HA -0.282 4.064 4.350 -0.007 0.000 0.268 136 T C 2.108 176.605 174.700 -0.337 0.000 1.034 136 T CA 2.223 64.169 62.100 -0.256 0.000 1.149 136 T CB -0.799 67.920 68.868 -0.249 0.000 0.860 136 T HN 0.055 nan 8.240 nan 0.000 0.449 137 Q N 0.907 120.378 119.800 -0.549 0.000 2.016 137 Q HA -0.008 4.328 4.340 -0.007 0.000 0.200 137 Q C 2.518 178.492 176.000 -0.043 0.000 0.978 137 Q CA 2.582 58.245 55.803 -0.234 0.000 0.833 137 Q CB -1.243 27.443 28.738 -0.087 0.000 0.895 137 Q HN 0.588 nan 8.270 nan 0.000 0.427 138 T N 1.522 116.055 114.554 -0.035 0.000 2.624 138 T HA -0.209 4.137 4.350 -0.007 0.000 0.268 138 T C 1.781 176.500 174.700 0.031 0.000 1.041 138 T CA 1.902 64.012 62.100 0.016 0.000 1.159 138 T CB -0.526 68.354 68.868 0.020 0.000 0.863 138 T HN 0.271 nan 8.240 nan 0.000 0.434 139 L N 0.724 121.955 121.223 0.013 0.000 2.043 139 L HA -0.146 4.190 4.340 -0.007 0.000 0.212 139 L C 2.416 179.342 176.870 0.093 0.000 1.075 139 L CA 1.238 56.102 54.840 0.041 0.000 0.752 139 L CB -0.803 41.256 42.059 -0.001 0.000 0.891 139 L HN 0.356 nan 8.230 nan 0.000 0.432 140 L N -3.461 117.806 121.223 0.074 0.000 2.217 140 L HA -0.017 4.319 4.340 -0.007 0.000 0.211 140 L C 1.841 178.844 176.870 0.221 0.000 1.107 140 L CA 1.347 56.286 54.840 0.165 0.000 0.783 140 L CB -0.941 41.179 42.059 0.101 0.000 0.919 140 L HN 0.049 nan 8.230 nan 0.000 0.442 141 D N 1.200 121.702 120.400 0.171 0.000 2.095 141 D HA -0.179 4.457 4.640 -0.007 0.000 0.192 141 D C 2.315 178.708 176.300 0.156 0.000 0.990 141 D CA 1.965 56.082 54.000 0.194 0.000 0.836 141 D CB -0.519 40.353 40.800 0.120 0.000 0.979 141 D HN 0.358 nan 8.370 nan 0.000 0.447 142 L N 0.075 121.359 121.223 0.102 0.000 1.980 142 L HA -0.279 4.057 4.340 -0.007 0.000 0.232 142 L C 2.500 179.451 176.870 0.134 0.000 1.092 142 L CA 1.515 56.397 54.840 0.069 0.000 0.808 142 L CB -0.751 41.347 42.059 0.065 0.000 0.908 142 L HN -0.009 nan 8.230 nan 0.000 0.442 143 F N 0.805 120.776 119.950 0.034 0.000 2.079 143 F HA -0.371 4.152 4.527 -0.007 0.000 0.296 143 F C 2.547 178.392 175.800 0.075 0.000 1.084 143 F CA 2.418 60.452 58.000 0.056 0.000 1.236 143 F CB -0.861 38.193 39.000 0.090 0.000 0.984 143 F HN 0.096 nan 8.300 nan 0.000 0.488 144 T N 0.920 115.562 114.554 0.146 0.000 2.821 144 T HA -0.127 4.219 4.350 -0.007 0.000 0.267 144 T C 2.145 176.844 174.700 -0.002 0.000 1.046 144 T CA 1.665 63.819 62.100 0.089 0.000 1.139 144 T CB -0.363 68.658 68.868 0.254 0.000 0.871 144 T HN 0.294 nan 8.240 nan 0.000 0.454 145 I N 0.977 121.549 120.570 0.004 0.000 2.163 145 I HA -0.194 3.972 4.170 -0.007 0.000 0.240 145 I C 2.863 178.908 176.117 -0.121 0.000 1.081 145 I CA 1.321 62.592 61.300 -0.047 0.000 1.353 145 I CB -0.516 37.461 38.000 -0.039 0.000 1.054 145 I HN 0.264 nan 8.210 nan 0.000 0.407 146 Q N 1.529 121.250 119.800 -0.132 0.000 1.985 146 Q HA -0.339 3.997 4.340 -0.007 0.000 0.207 146 Q C 2.183 178.066 176.000 -0.195 0.000 0.996 146 Q CA 2.484 58.195 55.803 -0.154 0.000 0.851 146 Q CB -0.320 28.346 28.738 -0.120 0.000 0.921 146 Q HN 0.494 nan 8.270 nan 0.000 0.418 147 E N -0.785 119.238 120.200 -0.295 0.000 2.219 147 E HA -0.204 4.142 4.350 -0.007 0.000 0.198 147 E C 1.626 178.079 176.600 -0.246 0.000 0.998 147 E CA 1.787 58.007 56.400 -0.300 0.000 0.818 147 E CB -0.002 29.434 29.700 -0.440 0.000 0.741 147 E HN 0.679 nan 8.360 nan 0.000 0.477 148 T N -2.182 112.211 114.554 -0.268 0.000 3.031 148 T HA 0.039 4.385 4.350 -0.007 0.000 0.254 148 T C 1.590 176.138 174.700 -0.254 0.000 1.060 148 T CA 0.125 62.014 62.100 -0.351 0.000 1.135 148 T CB 0.246 68.793 68.868 -0.535 0.000 0.896 148 T HN 0.010 nan 8.240 nan 0.000 0.472 149 Q N 0.524 120.211 119.800 -0.188 0.000 2.282 149 Q HA 0.348 4.684 4.340 -0.007 0.000 0.206 149 Q C 1.897 177.829 176.000 -0.114 0.000 0.878 149 Q CA 0.632 56.352 55.803 -0.138 0.000 0.944 149 Q CB 0.371 29.041 28.738 -0.113 0.000 1.100 149 Q HN 0.716 nan 8.270 nan 0.000 0.509 150 G N 2.560 111.287 108.800 -0.121 0.000 2.322 150 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.264 150 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.264 150 G C 0.415 175.273 174.900 -0.071 0.000 0.992 150 G CA 1.104 46.149 45.100 -0.091 0.000 0.624 150 G HN 0.404 nan 8.290 nan 0.000 0.543 151 R N -1.095 119.356 120.500 -0.082 0.000 2.781 151 R HA 0.710 5.046 4.340 -0.007 0.000 0.269 151 R C -0.321 175.904 176.300 -0.125 0.000 1.025 151 R CA -0.820 55.237 56.100 -0.072 0.000 0.914 151 R CB 0.446 30.721 30.300 -0.042 0.000 1.236 151 R HN 0.381 nan 8.270 nan 0.000 0.465 152 L N 0.268 121.390 121.223 -0.167 0.000 3.184 152 L HA 0.255 4.591 4.340 -0.007 0.000 0.283 152 L C -0.258 176.464 176.870 -0.247 0.000 1.218 152 L CA -0.281 54.351 54.840 -0.348 0.000 1.028 152 L CB 0.381 41.980 42.059 -0.765 0.000 1.400 152 L HN 0.665 nan 8.230 nan 0.000 0.591 153 D N -1.099 119.270 120.400 -0.053 0.000 2.269 153 D HA 0.080 4.716 4.640 -0.007 0.000 0.244 153 D C -0.014 176.263 176.300 -0.038 0.000 0.992 153 D CA -0.505 53.520 54.000 0.043 0.000 0.894 153 D CB 1.195 42.067 40.800 0.120 0.000 1.248 153 D HN -0.111 nan 8.370 nan 0.000 0.468 154 N N 0.494 119.160 118.700 -0.056 0.000 2.607 154 N HA -0.166 4.570 4.740 -0.007 0.000 0.285 154 N C -1.157 174.249 175.510 -0.172 0.000 1.151 154 N CA 0.594 53.572 53.050 -0.120 0.000 0.749 154 N CB -0.747 37.696 38.487 -0.072 0.000 0.923 154 N HN 0.457 nan 8.380 nan 0.000 0.552 155 L N 1.640 122.708 121.223 -0.259 0.000 2.424 155 L HA 0.379 4.715 4.340 -0.007 0.000 0.258 155 L C -0.166 176.470 176.870 -0.390 0.000 0.995 155 L CA -0.857 53.833 54.840 -0.251 0.000 0.821 155 L CB 2.073 44.036 42.059 -0.160 0.000 1.383 155 L HN 0.185 nan 8.230 nan 0.000 0.410 156 H N 2.040 121.075 119.070 -0.058 0.000 2.640 156 H HA 0.422 4.974 4.556 -0.007 0.000 0.297 156 H C -0.934 174.439 175.328 0.074 0.000 1.073 156 H CA -0.293 55.789 56.048 0.057 0.000 1.305 156 H CB 1.689 31.557 29.762 0.177 0.000 1.404 156 H HN 0.129 nan 8.280 nan 0.000 0.459 157 V N 2.508 122.502 119.914 0.132 0.000 2.459 157 V HA 0.528 4.645 4.120 -0.007 0.000 0.295 157 V C 0.363 176.694 176.094 0.394 0.000 1.029 157 V CA -0.968 61.454 62.300 0.203 0.000 0.874 157 V CB 1.535 33.453 31.823 0.160 0.000 0.985 157 V HN 0.847 nan 8.190 nan 0.000 0.438 158 A N 6.328 129.337 122.820 0.315 0.000 2.305 158 A HA 0.921 5.237 4.320 -0.007 0.000 0.322 158 A C -0.408 177.389 177.584 0.356 0.000 1.187 158 A CA -0.598 51.626 52.037 0.312 0.000 0.825 158 A CB 0.947 20.029 19.000 0.137 0.000 1.164 158 A HN 0.812 nan 8.150 nan 0.000 0.498 159 M N 3.471 123.324 119.600 0.422 0.000 2.093 159 M HA 0.341 4.817 4.480 -0.007 0.000 0.297 159 M C -1.334 175.166 176.300 0.334 0.000 0.938 159 M CA -0.447 55.098 55.300 0.409 0.000 0.920 159 M CB 1.625 34.501 32.600 0.460 0.000 1.517 159 M HN 0.351 nan 8.290 nan 0.000 0.427 160 V N 2.110 122.172 119.914 0.247 0.000 2.459 160 V HA 1.003 5.119 4.120 -0.007 0.000 0.295 160 V C 0.544 176.708 176.094 0.117 0.000 1.029 160 V CA -0.169 62.250 62.300 0.199 0.000 0.874 160 V CB 1.113 33.038 31.823 0.171 0.000 0.985 160 V HN 1.131 nan 8.190 nan 0.000 0.438 161 G N 3.970 112.825 108.800 0.092 0.000 2.255 161 G HA2 -0.057 3.899 3.960 -0.007 0.000 0.216 161 G HA3 -0.057 3.899 3.960 -0.007 0.000 0.216 161 G C -0.851 174.023 174.900 -0.043 0.000 1.307 161 G CA -0.136 44.959 45.100 -0.008 0.000 1.162 161 G HN 0.805 nan 8.290 nan 0.000 0.494 162 D N 1.157 121.546 120.400 -0.018 0.000 2.551 162 D HA 0.377 5.013 4.640 -0.007 0.000 0.223 162 D C 1.711 178.030 176.300 0.031 0.000 1.144 162 D CA -0.409 53.598 54.000 0.013 0.000 1.025 162 D CB 0.186 41.022 40.800 0.059 0.000 1.085 162 D HN 0.242 nan 8.370 nan 0.000 0.506 163 L N 2.535 123.764 121.223 0.011 0.000 2.275 163 L HA -0.034 4.303 4.340 -0.007 0.000 0.215 163 L C 2.342 179.243 176.870 0.050 0.000 1.119 163 L CA 1.129 55.976 54.840 0.010 0.000 0.790 163 L CB -0.510 41.519 42.059 -0.051 0.000 0.919 163 L HN 0.354 nan 8.230 nan 0.000 0.443 164 K N -1.273 119.112 120.400 -0.026 0.000 2.062 164 K HA -0.144 4.172 4.320 -0.007 0.000 0.205 164 K C 1.164 177.607 176.600 -0.262 0.000 1.051 164 K CA 1.396 57.583 56.287 -0.167 0.000 0.941 164 K CB 0.020 32.316 32.500 -0.339 0.000 0.719 164 K HN 0.261 nan 8.250 nan 0.000 0.440 165 Y N -0.506 119.808 120.300 0.023 0.000 2.531 165 Y HA 0.298 4.845 4.550 -0.004 0.000 0.249 165 Y C 0.673 176.481 175.900 -0.152 0.000 1.168 165 Y CA -0.321 57.752 58.100 -0.044 0.000 1.226 165 Y CB 1.141 39.585 38.460 -0.026 0.000 1.177 165 Y HN 0.002 nan 8.280 nan 0.000 0.527 166 G N 1.509 110.254 108.800 -0.092 0.000 2.530 166 G HA2 0.216 4.172 3.960 -0.007 0.000 0.313 166 G HA3 0.216 4.172 3.960 -0.007 0.000 0.313 166 G C 0.941 175.572 174.900 -0.449 0.000 0.971 166 G CA -0.552 44.458 45.100 -0.150 0.000 1.237 166 G HN 0.438 nan 8.290 nan 0.000 0.446 167 R N 1.571 121.858 120.500 -0.355 0.000 2.070 167 R HA -0.162 4.174 4.340 -0.007 0.000 0.232 167 R C 2.436 178.677 176.300 -0.098 0.000 1.138 167 R CA 2.020 57.930 56.100 -0.316 0.000 0.936 167 R CB -1.631 28.613 30.300 -0.094 0.000 0.839 167 R HN 0.455 nan 8.270 nan 0.000 0.429 168 T N 0.179 114.746 114.554 0.021 0.000 2.693 168 T HA -0.262 4.084 4.350 -0.007 0.000 0.263 168 T C 2.070 176.820 174.700 0.083 0.000 1.046 168 T CA 2.161 64.331 62.100 0.117 0.000 1.160 168 T CB -1.147 67.839 68.868 0.197 0.000 0.853 168 T HN 0.143 nan 8.240 nan 0.000 0.462 169 V N 2.325 122.279 119.914 0.067 0.000 2.216 169 V HA -0.218 3.898 4.120 -0.007 0.000 0.242 169 V C 2.616 178.755 176.094 0.075 0.000 1.042 169 V CA 2.284 64.619 62.300 0.059 0.000 0.991 169 V CB -1.087 30.797 31.823 0.102 0.000 0.633 169 V HN 0.567 nan 8.190 nan 0.000 0.449 170 H N 0.210 119.223 119.070 -0.094 0.000 2.278 170 H HA -0.230 4.323 4.556 -0.006 0.000 0.287 170 H C 2.643 177.918 175.328 -0.089 0.000 1.107 170 H CA 2.048 58.026 56.048 -0.117 0.000 1.192 170 H CB -1.221 28.549 29.762 0.012 0.000 1.346 170 H HN 0.360 nan 8.280 nan 0.000 0.478 171 S N -0.219 115.554 115.700 0.123 0.000 2.359 171 S HA -0.166 4.301 4.470 -0.007 0.000 0.222 171 S C 2.257 176.870 174.600 0.022 0.000 1.038 171 S CA 1.385 59.627 58.200 0.070 0.000 1.051 171 S CB -0.527 62.719 63.200 0.077 0.000 0.944 171 S HN 0.256 nan 8.310 nan 0.000 0.433 172 L N 1.266 122.481 121.223 -0.014 0.000 1.970 172 L HA -0.123 4.213 4.340 -0.007 0.000 0.212 172 L C 2.445 179.289 176.870 -0.044 0.000 1.071 172 L CA 2.391 57.197 54.840 -0.057 0.000 0.751 172 L CB -1.408 40.537 42.059 -0.190 0.000 0.889 172 L HN 0.287 nan 8.230 nan 0.000 0.432 173 T N -0.581 113.908 114.554 -0.108 0.000 2.737 173 T HA -0.254 4.092 4.350 -0.007 0.000 0.269 173 T C 1.792 176.390 174.700 -0.169 0.000 1.040 173 T CA 1.838 63.804 62.100 -0.225 0.000 1.142 173 T CB -0.266 68.354 68.868 -0.413 0.000 0.861 173 T HN 0.504 nan 8.240 nan 0.000 0.456 174 Q N 0.681 120.415 119.800 -0.110 0.000 1.990 174 Q HA -0.027 4.309 4.340 -0.007 0.000 0.200 174 Q C 2.903 178.929 176.000 0.043 0.000 0.980 174 Q CA 1.404 57.173 55.803 -0.057 0.000 0.832 174 Q CB -0.455 28.268 28.738 -0.025 0.000 0.897 174 Q HN 0.565 nan 8.270 nan 0.000 0.427 175 A N 1.422 124.288 122.820 0.077 0.000 1.903 175 A HA -0.231 4.085 4.320 -0.007 0.000 0.219 175 A C 2.176 179.935 177.584 0.292 0.000 1.191 175 A CA 1.615 53.752 52.037 0.167 0.000 0.638 175 A CB -1.008 18.073 19.000 0.134 0.000 0.823 175 A HN 0.309 nan 8.150 nan 0.000 0.451 176 L N -0.894 120.464 121.223 0.226 0.000 2.042 176 L HA -0.198 4.138 4.340 -0.007 0.000 0.210 176 L C 2.847 179.984 176.870 0.445 0.000 1.076 176 L CA 1.033 56.062 54.840 0.314 0.000 0.749 176 L CB -0.510 41.775 42.059 0.376 0.000 0.893 176 L HN 0.430 nan 8.230 nan 0.000 0.432 177 A N -0.585 122.423 122.820 0.314 0.000 2.259 177 A HA -0.139 4.177 4.320 -0.007 0.000 0.212 177 A C 1.881 179.574 177.584 0.182 0.000 1.178 177 A CA 1.075 53.255 52.037 0.238 0.000 0.734 177 A CB -0.424 18.625 19.000 0.083 0.000 0.774 177 A HN 0.344 nan 8.150 nan 0.000 0.481 178 K N -1.104 119.447 120.400 0.251 0.000 2.397 178 K HA 0.292 4.608 4.320 -0.007 0.000 0.202 178 K C -1.140 175.272 176.600 -0.312 0.000 1.022 178 K CA -0.013 56.274 56.287 0.000 0.000 1.141 178 K CB 0.214 32.694 32.500 -0.032 0.000 0.857 178 K HN 0.441 nan 8.250 nan 0.000 0.514 179 F N 0.113 120.094 119.950 0.051 0.000 2.613 179 F HA 0.262 4.785 4.527 -0.007 0.000 0.314 179 F C 0.308 176.121 175.800 0.022 0.000 1.075 179 F CA -1.441 56.577 58.000 0.031 0.000 0.945 179 F CB 1.055 40.070 39.000 0.026 0.000 1.310 179 F HN -0.169 nan 8.300 nan 0.000 0.467 180 D N 0.342 120.841 120.400 0.165 0.000 2.383 180 D HA 0.467 5.103 4.640 -0.007 0.000 0.248 180 D C 0.738 177.069 176.300 0.051 0.000 1.170 180 D CA 0.796 54.844 54.000 0.080 0.000 0.977 180 D CB 0.958 41.784 40.800 0.043 0.000 1.120 180 D HN 0.794 nan 8.370 nan 0.000 0.481 181 G N 0.675 109.476 108.800 0.000 0.000 2.569 181 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.259 181 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.259 181 G C -0.580 174.247 174.900 -0.121 0.000 1.263 181 G CA 0.021 45.082 45.100 -0.066 0.000 0.928 181 G HN 0.856 nan 8.290 nan 0.000 0.572 182 N N -1.058 117.489 118.700 -0.254 0.000 4.073 182 N HA -0.098 4.638 4.740 -0.007 0.000 0.298 182 N C -0.275 174.918 175.510 -0.528 0.000 2.176 182 N CA 1.226 54.013 53.050 -0.439 0.000 2.735 182 N CB -0.264 37.988 38.487 -0.391 0.000 0.403 182 N HN 0.997 nan 8.380 nan 0.000 0.602 183 R N 1.798 121.897 120.500 -0.667 0.000 2.480 183 R HA 0.560 4.896 4.340 -0.007 0.000 0.306 183 R C -0.799 175.035 176.300 -0.776 0.000 0.958 183 R CA -0.495 55.278 56.100 -0.545 0.000 0.861 183 R CB 0.822 30.926 30.300 -0.327 0.000 1.171 183 R HN 0.305 nan 8.270 nan 0.000 0.445 184 F N 3.170 122.857 119.950 -0.438 0.000 2.432 184 F HA 0.439 4.962 4.527 -0.006 0.000 0.329 184 F C -0.560 174.696 175.800 -0.907 0.000 1.076 184 F CA -0.395 57.286 58.000 -0.532 0.000 1.018 184 F CB 1.175 39.930 39.000 -0.408 0.000 1.201 184 F HN 0.373 nan 8.300 nan 0.000 0.489 185 Y N 1.899 122.098 120.300 -0.169 0.000 2.331 185 Y HA 0.476 5.022 4.550 -0.007 0.000 0.326 185 Y C -1.341 174.555 175.900 -0.007 0.000 1.020 185 Y CA -1.182 56.842 58.100 -0.127 0.000 1.136 185 Y CB 0.960 39.362 38.460 -0.097 0.000 1.157 185 Y HN 0.275 nan 8.280 nan 0.000 0.444 186 F N 4.284 124.488 119.950 0.423 0.000 2.325 186 F HA 0.497 5.021 4.527 -0.006 0.000 0.369 186 F C -0.605 175.380 175.800 0.309 0.000 1.095 186 F CA -1.715 56.453 58.000 0.281 0.000 1.082 186 F CB 0.486 39.575 39.000 0.148 0.000 1.289 186 F HN 0.269 nan 8.300 nan 0.000 0.462 187 I N 3.512 124.345 120.570 0.438 0.000 2.313 187 I HA 0.580 4.746 4.170 -0.007 0.000 0.286 187 I C 0.114 176.505 176.117 0.457 0.000 1.091 187 I CA -0.315 61.231 61.300 0.410 0.000 1.216 187 I CB 0.323 38.502 38.000 0.298 0.000 1.434 187 I HN 0.596 nan 8.210 nan 0.000 0.487 188 A N 7.723 130.775 122.820 0.387 0.000 2.449 188 A HA 0.922 5.238 4.320 -0.007 0.000 0.302 188 A C -2.654 174.987 177.584 0.095 0.000 1.048 188 A CA -1.542 50.581 52.037 0.143 0.000 0.708 188 A CB 1.377 20.410 19.000 0.055 0.000 1.274 188 A HN 0.335 nan 8.150 nan 0.000 0.410 189 P HA -0.009 nan 4.420 nan 0.000 0.271 189 P C -0.389 176.928 177.300 0.028 0.000 1.228 189 P CA 0.310 63.360 63.100 -0.083 0.000 0.797 189 P CB 0.609 32.111 31.700 -0.330 0.000 0.914 190 D N 0.372 120.815 120.400 0.071 0.000 2.178 190 D HA -0.062 4.574 4.640 -0.007 0.000 0.202 190 D C 1.731 178.053 176.300 0.035 0.000 0.974 190 D CA 1.630 55.668 54.000 0.064 0.000 0.841 190 D CB -0.552 40.292 40.800 0.074 0.000 0.953 190 D HN 0.425 nan 8.370 nan 0.000 0.478 191 A N -0.577 122.257 122.820 0.024 0.000 2.337 191 A HA 0.240 4.556 4.320 -0.007 0.000 0.227 191 A C 0.871 178.468 177.584 0.022 0.000 1.259 191 A CA 0.167 52.221 52.037 0.028 0.000 0.870 191 A CB 0.157 19.183 19.000 0.043 0.000 0.927 191 A HN 0.141 nan 8.150 nan 0.000 0.497 192 L N -1.264 119.954 121.223 -0.007 0.000 3.510 192 L HA 0.399 4.735 4.340 -0.007 0.000 0.324 192 L C 0.849 177.694 176.870 -0.041 0.000 1.307 192 L CA 0.088 54.916 54.840 -0.020 0.000 1.011 192 L CB 0.040 42.089 42.059 -0.015 0.000 1.422 192 L HN 0.274 nan 8.230 nan 0.000 0.617 193 A N -0.098 122.705 122.820 -0.029 0.000 2.346 193 A HA 0.411 4.727 4.320 -0.007 0.000 0.255 193 A C 0.516 178.045 177.584 -0.092 0.000 1.113 193 A CA -0.250 51.777 52.037 -0.017 0.000 0.798 193 A CB 0.079 19.092 19.000 0.022 0.000 1.073 193 A HN 0.247 nan 8.150 nan 0.000 0.502 194 M N 0.667 120.178 119.600 -0.149 0.000 2.245 194 M HA 0.331 4.808 4.480 -0.007 0.000 0.344 194 M C -2.307 173.811 176.300 -0.303 0.000 1.170 194 M CA -1.517 53.575 55.300 -0.346 0.000 1.135 194 M CB -0.135 32.050 32.600 -0.691 0.000 1.574 194 M HN 0.291 nan 8.290 nan 0.000 0.452 195 P HA 0.107 nan 4.420 nan 0.000 0.272 195 P C -0.343 176.819 177.300 -0.231 0.000 1.223 195 P CA -0.193 62.783 63.100 -0.207 0.000 0.784 195 P CB 0.611 32.249 31.700 -0.103 0.000 0.923 196 Q N 2.420 122.159 119.800 -0.102 0.000 2.030 196 Q HA -0.245 4.091 4.340 -0.007 0.000 0.204 196 Q C 1.888 177.822 176.000 -0.110 0.000 0.986 196 Q CA 2.066 57.815 55.803 -0.091 0.000 0.843 196 Q CB -1.223 27.507 28.738 -0.013 0.000 0.904 196 Q HN 0.611 nan 8.270 nan 0.000 0.420 197 Y N -0.732 119.465 120.300 -0.173 0.000 2.228 197 Y HA -0.229 4.317 4.550 -0.007 0.000 0.285 197 Y C 1.596 177.371 175.900 -0.208 0.000 1.178 197 Y CA 1.207 59.212 58.100 -0.158 0.000 1.202 197 Y CB -0.552 37.824 38.460 -0.139 0.000 0.974 197 Y HN 0.149 nan 8.280 nan 0.000 0.527 198 I N 0.624 120.558 120.570 -1.060 0.000 2.233 198 I HA -0.226 3.941 4.170 -0.007 0.000 0.243 198 I C 2.547 178.275 176.117 -0.649 0.000 1.093 198 I CA 1.073 61.742 61.300 -1.051 0.000 1.380 198 I CB -1.060 36.291 38.000 -1.082 0.000 1.067 198 I HN 0.383 nan 8.210 nan 0.000 0.413 199 L N 0.330 121.200 121.223 -0.590 0.000 1.970 199 L HA -0.273 4.063 4.340 -0.007 0.000 0.212 199 L C 2.314 179.043 176.870 -0.235 0.000 1.071 199 L CA 1.647 56.141 54.840 -0.577 0.000 0.751 199 L CB -1.082 40.654 42.059 -0.539 0.000 0.889 199 L HN 0.241 nan 8.230 nan 0.000 0.432 200 D N 0.584 120.903 120.400 -0.134 0.000 2.126 200 D HA -0.255 4.381 4.640 -0.007 0.000 0.190 200 D C 2.135 178.410 176.300 -0.041 0.000 1.001 200 D CA 2.084 56.069 54.000 -0.025 0.000 0.841 200 D CB -0.364 40.429 40.800 -0.011 0.000 0.949 200 D HN 0.430 nan 8.370 nan 0.000 0.446 201 M N -0.081 119.444 119.600 -0.125 0.000 2.260 201 M HA -0.134 4.342 4.480 -0.007 0.000 0.261 201 M C 1.516 177.779 176.300 -0.061 0.000 1.066 201 M CA 1.510 56.749 55.300 -0.102 0.000 1.082 201 M CB -0.496 32.002 32.600 -0.170 0.000 1.388 201 M HN -0.072 nan 8.290 nan 0.000 0.419 202 L N 0.179 121.356 121.223 -0.077 0.000 2.270 202 L HA 0.035 4.371 4.340 -0.007 0.000 0.210 202 L C 1.940 178.917 176.870 0.177 0.000 1.104 202 L CA 1.316 56.180 54.840 0.039 0.000 0.804 202 L CB -1.195 40.853 42.059 -0.018 0.000 0.937 202 L HN 0.285 nan 8.230 nan 0.000 0.450 203 D N -0.048 120.461 120.400 0.182 0.000 2.097 203 D HA -0.158 4.478 4.640 -0.007 0.000 0.197 203 D C 2.102 178.468 176.300 0.110 0.000 0.984 203 D CA 1.016 55.138 54.000 0.204 0.000 0.826 203 D CB 0.191 41.099 40.800 0.179 0.000 0.973 203 D HN 0.368 nan 8.370 nan 0.000 0.460 204 E N 0.405 120.647 120.200 0.071 0.000 2.031 204 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 204 E C 1.505 178.132 176.600 0.045 0.000 0.994 204 E CA 0.897 57.325 56.400 0.046 0.000 0.800 204 E CB 0.039 29.755 29.700 0.026 0.000 0.752 204 E HN 0.238 nan 8.360 nan 0.000 0.447 205 K N -0.007 120.423 120.400 0.051 0.000 2.551 205 K HA 0.083 4.399 4.320 -0.007 0.000 0.192 205 K C 0.514 177.153 176.600 0.065 0.000 1.027 205 K CA 0.405 56.723 56.287 0.051 0.000 1.059 205 K CB 0.362 32.894 32.500 0.054 0.000 0.831 205 K HN 0.200 nan 8.250 nan 0.000 0.508 206 G N 2.523 111.368 108.800 0.075 0.000 2.359 206 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.298 206 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.298 206 G C -0.203 174.754 174.900 0.095 0.000 1.030 206 G CA -0.094 45.050 45.100 0.072 0.000 1.149 206 G HN 0.313 nan 8.290 nan 0.000 0.512 207 I N 0.805 121.474 120.570 0.165 0.000 2.354 207 I HA 0.555 4.721 4.170 -0.007 0.000 0.292 207 I C 1.019 177.300 176.117 0.274 0.000 0.989 207 I CA -0.744 60.689 61.300 0.222 0.000 1.188 207 I CB 1.781 39.970 38.000 0.315 0.000 1.342 207 I HN 0.440 nan 8.210 nan 0.000 0.457 208 A N 8.606 131.508 122.820 0.136 0.000 2.548 208 A HA 0.265 4.581 4.320 -0.007 0.000 0.247 208 A C -0.615 177.064 177.584 0.158 0.000 1.067 208 A CA 0.198 52.255 52.037 0.033 0.000 0.757 208 A CB 0.016 18.974 19.000 -0.070 0.000 0.996 208 A HN 0.872 nan 8.150 nan 0.000 0.504 209 W N 1.224 122.461 121.300 -0.104 0.000 3.645 209 W HA 0.555 5.212 4.660 -0.006 0.000 0.285 209 W C -1.118 175.305 176.519 -0.161 0.000 1.266 209 W CA -0.171 57.055 57.345 -0.199 0.000 1.212 209 W CB 0.520 29.908 29.460 -0.121 0.000 1.306 209 W HN 1.203 nan 8.180 nan 0.000 0.552 210 S N 2.603 118.366 115.700 0.105 0.000 2.588 210 S HA 0.810 5.276 4.470 -0.007 0.000 0.275 210 S C -1.164 173.600 174.600 0.273 0.000 1.130 210 S CA -1.011 57.225 58.200 0.059 0.000 0.855 210 S CB 2.397 65.569 63.200 -0.047 0.000 1.116 210 S HN 0.555 nan 8.310 nan 0.000 0.472 211 L N 1.538 122.864 121.223 0.172 0.000 2.352 211 L HA 0.706 5.043 4.340 -0.007 0.000 0.269 211 L C -0.451 176.361 176.870 -0.096 0.000 1.034 211 L CA -0.799 54.194 54.840 0.254 0.000 0.806 211 L CB 1.144 43.385 42.059 0.303 0.000 1.244 211 L HN 0.803 nan 8.230 nan 0.000 0.447 212 H N -1.430 117.764 119.070 0.206 0.000 2.960 212 H HA 0.380 4.932 4.556 -0.007 0.000 0.338 212 H C -0.029 175.381 175.328 0.135 0.000 1.261 212 H CA -0.680 55.452 56.048 0.141 0.000 1.136 212 H CB 1.691 31.521 29.762 0.114 0.000 1.875 212 H HN 0.466 nan 8.280 nan 0.000 0.550 213 S N -0.605 115.206 115.700 0.186 0.000 2.497 213 S HA 0.150 4.616 4.470 -0.007 0.000 0.221 213 S C 0.266 174.803 174.600 -0.105 0.000 1.037 213 S CA 0.292 58.540 58.200 0.080 0.000 0.920 213 S CB 0.326 63.544 63.200 0.030 0.000 0.800 213 S HN 0.631 nan 8.310 nan 0.000 0.505 214 S N 0.786 116.449 115.700 -0.063 0.000 2.556 214 S HA 0.513 4.979 4.470 -0.007 0.000 0.271 214 S C 0.747 175.297 174.600 -0.083 0.000 1.135 214 S CA -0.988 57.103 58.200 -0.182 0.000 0.858 214 S CB 0.963 64.039 63.200 -0.206 0.000 1.114 214 S HN 0.317 nan 8.310 nan 0.000 0.468 215 I N -0.419 120.091 120.570 -0.101 0.000 2.567 215 I HA -0.140 4.026 4.170 -0.007 0.000 0.257 215 I C 2.187 178.220 176.117 -0.140 0.000 1.184 215 I CA 1.833 63.069 61.300 -0.106 0.000 1.451 215 I CB -0.705 37.249 38.000 -0.077 0.000 1.089 215 I HN 0.992 nan 8.210 nan 0.000 0.441 216 E N 2.393 122.524 120.200 -0.115 0.000 2.097 216 E HA -0.306 4.040 4.350 -0.007 0.000 0.196 216 E C 1.602 178.144 176.600 -0.096 0.000 1.000 216 E CA 1.784 58.123 56.400 -0.102 0.000 0.804 216 E CB -0.484 29.178 29.700 -0.064 0.000 0.740 216 E HN 0.728 nan 8.360 nan 0.000 0.454 217 E N 0.852 121.009 120.200 -0.073 0.000 2.007 217 E HA -0.244 4.102 4.350 -0.007 0.000 0.203 217 E C 2.479 178.992 176.600 -0.145 0.000 1.020 217 E CA 2.267 58.643 56.400 -0.040 0.000 0.845 217 E CB -0.417 29.345 29.700 0.105 0.000 0.779 217 E HN 0.400 nan 8.360 nan 0.000 0.466 218 V N -0.363 119.364 119.914 -0.313 0.000 2.490 218 V HA -0.264 3.852 4.120 -0.007 0.000 0.250 218 V C 2.323 178.169 176.094 -0.413 0.000 1.061 218 V CA 1.891 63.878 62.300 -0.523 0.000 1.064 218 V CB -0.627 30.637 31.823 -0.931 0.000 0.670 218 V HN 0.278 nan 8.190 nan 0.000 0.461 219 M N 2.648 122.071 119.600 -0.295 0.000 2.146 219 M HA -0.280 4.196 4.480 -0.007 0.000 0.251 219 M C 2.075 178.246 176.300 -0.214 0.000 1.083 219 M CA 2.788 57.946 55.300 -0.237 0.000 1.076 219 M CB -1.242 31.233 32.600 -0.209 0.000 1.332 219 M HN 0.510 nan 8.290 nan 0.000 0.400 220 A N -0.908 121.801 122.820 -0.186 0.000 1.933 220 A HA -0.149 4.167 4.320 -0.007 0.000 0.218 220 A C 1.789 179.269 177.584 -0.173 0.000 1.175 220 A CA 1.945 53.898 52.037 -0.140 0.000 0.628 220 A CB -0.777 18.166 19.000 -0.095 0.000 0.814 220 A HN 0.728 nan 8.150 nan 0.000 0.444 221 E N -0.450 119.592 120.200 -0.264 0.000 2.419 221 E HA 0.232 4.578 4.350 -0.007 0.000 0.190 221 E C -0.092 176.284 176.600 -0.375 0.000 1.040 221 E CA 0.053 56.249 56.400 -0.340 0.000 0.900 221 E CB 0.505 29.962 29.700 -0.404 0.000 1.054 221 E HN 0.501 nan 8.360 nan 0.000 0.462 222 V N -2.314 117.445 119.914 -0.258 0.000 2.547 222 V HA 0.318 4.434 4.120 -0.007 0.000 0.299 222 V C 0.250 176.334 176.094 -0.017 0.000 1.040 222 V CA -0.635 61.590 62.300 -0.124 0.000 0.913 222 V CB 2.101 33.832 31.823 -0.153 0.000 0.992 222 V HN -0.107 nan 8.190 nan 0.000 0.449 223 D N 2.702 123.138 120.400 0.060 0.000 2.262 223 D HA 0.232 4.868 4.640 -0.007 0.000 0.212 223 D C 0.234 176.558 176.300 0.040 0.000 0.964 223 D CA 1.144 55.169 54.000 0.041 0.000 0.875 223 D CB 0.733 41.558 40.800 0.043 0.000 0.996 223 D HN 0.383 nan 8.370 nan 0.000 0.497 224 I N 1.576 122.188 120.570 0.070 0.000 2.498 224 I HA 0.300 4.466 4.170 -0.007 0.000 0.290 224 I C -0.505 175.696 176.117 0.140 0.000 1.032 224 I CA -0.613 60.749 61.300 0.103 0.000 1.073 224 I CB 2.501 40.564 38.000 0.104 0.000 1.251 224 I HN -0.138 nan 8.210 nan 0.000 0.426 225 L N 7.047 128.367 121.223 0.161 0.000 2.318 225 L HA 0.376 4.712 4.340 -0.007 0.000 0.277 225 L C -1.592 175.429 176.870 0.252 0.000 1.008 225 L CA -0.755 54.184 54.840 0.165 0.000 0.846 225 L CB 1.361 43.477 42.059 0.096 0.000 1.220 225 L HN 0.501 nan 8.230 nan 0.000 0.423 226 Y N 5.749 126.118 120.300 0.115 0.000 2.491 226 Y HA 0.366 4.912 4.550 -0.006 0.000 0.334 226 Y C -0.039 175.883 175.900 0.037 0.000 0.969 226 Y CA -0.826 57.331 58.100 0.095 0.000 1.241 226 Y CB 0.775 39.302 38.460 0.111 0.000 1.105 226 Y HN 0.444 nan 8.280 nan 0.000 0.503 227 M N 4.527 124.012 119.600 -0.192 0.000 2.211 227 M HA 0.269 4.745 4.480 -0.007 0.000 0.356 227 M C 0.151 176.020 176.300 -0.717 0.000 1.216 227 M CA 0.013 55.145 55.300 -0.278 0.000 1.134 227 M CB 0.802 33.326 32.600 -0.127 0.000 1.564 227 M HN 0.677 nan 8.290 nan 0.000 0.463 228 T N 0.775 115.042 114.554 -0.477 0.000 2.900 228 T HA 0.544 4.890 4.350 -0.007 0.000 0.295 228 T C -0.329 174.224 174.700 -0.244 0.000 1.044 228 T CA -1.101 60.698 62.100 -0.502 0.000 0.995 228 T CB 2.359 71.121 68.868 -0.176 0.000 1.072 228 T HN 0.726 nan 8.240 nan 0.000 0.473 229 R N 2.278 122.721 120.500 -0.095 0.000 2.491 229 R HA 0.486 4.822 4.340 -0.007 0.000 0.283 229 R C -0.344 175.993 176.300 0.062 0.000 1.072 229 R CA -0.291 55.862 56.100 0.089 0.000 1.048 229 R CB 0.356 30.751 30.300 0.157 0.000 0.983 229 R HN 0.642 nan 8.270 nan 0.000 0.450 230 V N 3.446 123.420 119.914 0.100 0.000 3.262 230 V HA 0.315 4.431 4.120 -0.007 0.000 0.313 230 V C -0.171 176.020 176.094 0.162 0.000 1.070 230 V CA -0.754 61.618 62.300 0.119 0.000 1.049 230 V CB 1.656 33.549 31.823 0.117 0.000 1.157 230 V HN 0.776 nan 8.190 nan 0.000 0.454 231 Q N -0.253 119.630 119.800 0.139 0.000 2.372 231 Q HA 0.430 4.766 4.340 -0.007 0.000 0.273 231 Q C -0.085 175.885 176.000 -0.050 0.000 1.078 231 Q CA -0.839 54.974 55.803 0.017 0.000 0.806 231 Q CB 2.282 31.003 28.738 -0.027 0.000 1.332 231 Q HN 0.527 nan 8.270 nan 0.000 0.435 232 K N 0.920 121.102 120.400 -0.363 0.000 2.148 232 K HA -0.175 4.141 4.320 -0.007 0.000 0.204 232 K C 1.322 177.815 176.600 -0.178 0.000 1.050 232 K CA 1.238 57.206 56.287 -0.531 0.000 0.942 232 K CB 0.174 32.292 32.500 -0.637 0.000 0.724 232 K HN 0.597 nan 8.250 nan 0.000 0.446 233 E N 0.587 120.704 120.200 -0.138 0.000 2.478 233 E HA -0.117 4.230 4.350 -0.007 0.000 0.198 233 E C 1.154 177.708 176.600 -0.077 0.000 1.046 233 E CA 0.575 56.919 56.400 -0.094 0.000 0.870 233 E CB 0.026 29.667 29.700 -0.098 0.000 0.818 233 E HN 0.107 nan 8.360 nan 0.000 0.527 234 R N 0.307 120.776 120.500 -0.052 0.000 2.310 234 R HA 0.245 4.581 4.340 -0.007 0.000 0.202 234 R C 0.489 176.804 176.300 0.024 0.000 0.933 234 R CA 0.226 56.298 56.100 -0.045 0.000 1.054 234 R CB -0.002 30.291 30.300 -0.011 0.000 0.985 234 R HN 0.180 nan 8.270 nan 0.000 0.489 235 L N -1.406 119.840 121.223 0.039 0.000 3.266 235 L HA 0.326 4.662 4.340 -0.007 0.000 0.226 235 L C -0.717 176.179 176.870 0.044 0.000 1.816 235 L CA -0.775 54.105 54.840 0.066 0.000 1.794 235 L CB 0.313 42.447 42.059 0.126 0.000 1.852 235 L HN -0.098 nan 8.230 nan 0.000 0.539 236 D N -1.807 118.636 120.400 0.072 0.000 2.859 236 D HA 0.333 4.969 4.640 -0.007 0.000 0.223 236 D C -2.627 173.720 176.300 0.079 0.000 1.218 236 D CA -1.484 52.543 54.000 0.046 0.000 0.850 236 D CB 2.634 43.455 40.800 0.035 0.000 1.656 236 D HN 0.066 nan 8.370 nan 0.000 0.484 237 P HA -0.352 nan 4.420 nan 0.000 0.227 237 P C 1.718 179.090 177.300 0.120 0.000 1.141 237 P CA 3.409 66.542 63.100 0.056 0.000 0.964 237 P CB 0.053 31.765 31.700 0.019 0.000 0.784 238 S N -1.092 114.660 115.700 0.087 0.000 2.343 238 S HA -0.244 4.222 4.470 -0.007 0.000 0.219 238 S C 2.030 176.691 174.600 0.103 0.000 1.033 238 S CA 1.546 59.797 58.200 0.084 0.000 1.014 238 S CB -1.380 61.855 63.200 0.057 0.000 0.915 238 S HN 0.253 nan 8.310 nan 0.000 0.435 239 E N 0.529 120.789 120.200 0.098 0.000 2.035 239 E HA -0.311 4.035 4.350 -0.007 0.000 0.204 239 E C 2.002 178.667 176.600 0.109 0.000 1.025 239 E CA 1.815 58.270 56.400 0.093 0.000 0.835 239 E CB -0.592 29.162 29.700 0.089 0.000 0.764 239 E HN 0.682 nan 8.360 nan 0.000 0.457 240 Y N 0.851 121.162 120.300 0.018 0.000 2.014 240 Y HA -0.335 4.213 4.550 -0.004 0.000 0.272 240 Y C 2.206 178.125 175.900 0.032 0.000 1.164 240 Y CA 2.521 60.630 58.100 0.015 0.000 1.114 240 Y CB -1.022 37.442 38.460 0.006 0.000 0.961 240 Y HN 0.193 nan 8.280 nan 0.000 0.489 241 A N 0.737 123.749 122.820 0.320 0.000 1.915 241 A HA -0.345 3.971 4.320 -0.007 0.000 0.220 241 A C 2.153 179.744 177.584 0.012 0.000 1.198 241 A CA 2.147 54.285 52.037 0.168 0.000 0.647 241 A CB -1.253 17.864 19.000 0.195 0.000 0.825 241 A HN 0.683 nan 8.150 nan 0.000 0.456 242 N N -0.330 118.392 118.700 0.036 0.000 2.635 242 N HA -0.080 4.656 4.740 -0.007 0.000 0.191 242 N C 1.035 176.560 175.510 0.024 0.000 1.155 242 N CA 1.585 54.653 53.050 0.030 0.000 0.927 242 N CB 0.039 38.553 38.487 0.045 0.000 0.976 242 N HN 0.587 nan 8.380 nan 0.000 0.448 243 V N -4.536 115.360 119.914 -0.030 0.000 3.213 243 V HA 0.122 4.238 4.120 -0.007 0.000 0.260 243 V C 1.846 177.916 176.094 -0.041 0.000 1.663 243 V CA -0.219 62.108 62.300 0.045 0.000 1.026 243 V CB -0.091 31.774 31.823 0.070 0.000 0.874 243 V HN -0.073 nan 8.190 nan 0.000 0.410 244 K N 2.904 123.077 120.400 -0.377 0.000 1.980 244 K HA -0.143 4.173 4.320 -0.007 0.000 0.231 244 K C 1.421 177.951 176.600 -0.116 0.000 1.018 244 K CA 2.667 58.617 56.287 -0.561 0.000 1.063 244 K CB -0.773 31.292 32.500 -0.725 0.000 0.731 244 K HN 0.730 nan 8.250 nan 0.000 0.456 245 A N 1.875 124.663 122.820 -0.054 0.000 3.078 245 A HA -0.084 4.232 4.320 -0.007 0.000 0.258 245 A C 1.217 178.817 177.584 0.026 0.000 1.971 245 A CA 0.497 52.543 52.037 0.016 0.000 1.524 245 A CB -0.381 18.635 19.000 0.027 0.000 0.871 245 A HN 0.612 nan 8.150 nan 0.000 0.609 246 Q N -0.892 118.952 119.800 0.073 0.000 2.497 246 Q HA 0.137 4.473 4.340 -0.007 0.000 0.201 246 Q C -0.321 175.671 176.000 -0.013 0.000 0.724 246 Q CA 0.576 56.400 55.803 0.035 0.000 0.923 246 Q CB 0.359 29.164 28.738 0.111 0.000 1.302 246 Q HN 0.606 nan 8.270 nan 0.000 0.484 247 F N 2.548 122.473 119.950 -0.043 0.000 2.798 247 F HA 0.236 4.760 4.527 -0.006 0.000 0.291 247 F C 0.704 176.496 175.800 -0.014 0.000 1.174 247 F CA -0.540 57.448 58.000 -0.019 0.000 1.392 247 F CB 0.219 39.212 39.000 -0.012 0.000 0.966 247 F HN -0.158 nan 8.300 nan 0.000 0.509 248 V N -0.438 119.553 119.914 0.128 0.000 2.863 248 V HA 0.632 4.748 4.120 -0.007 0.000 0.307 248 V C -0.629 175.494 176.094 0.048 0.000 1.061 248 V CA -1.053 61.296 62.300 0.081 0.000 1.024 248 V CB 2.144 34.001 31.823 0.058 0.000 1.049 248 V HN 0.079 nan 8.190 nan 0.000 0.471 249 L N 3.643 124.891 121.223 0.042 0.000 2.333 249 L HA 0.717 5.053 4.340 -0.007 0.000 0.280 249 L C -0.078 176.808 176.870 0.026 0.000 1.004 249 L CA -0.214 54.641 54.840 0.025 0.000 0.820 249 L CB 1.267 43.349 42.059 0.037 0.000 1.247 249 L HN 0.865 nan 8.230 nan 0.000 0.416 250 R N 2.949 123.456 120.500 0.011 0.000 2.888 250 R HA 0.653 4.989 4.340 -0.007 0.000 0.266 250 R C 0.792 177.100 176.300 0.014 0.000 1.020 250 R CA -0.267 55.847 56.100 0.023 0.000 0.963 250 R CB 1.747 32.060 30.300 0.023 0.000 1.197 250 R HN 0.792 nan 8.270 nan 0.000 0.481 251 A N 0.837 123.678 122.820 0.035 0.000 1.927 251 A HA -0.260 4.056 4.320 -0.007 0.000 0.220 251 A C 2.047 179.640 177.584 0.015 0.000 1.185 251 A CA 2.627 54.686 52.037 0.035 0.000 0.639 251 A CB -0.836 18.198 19.000 0.058 0.000 0.820 251 A HN 0.833 nan 8.150 nan 0.000 0.451 252 S N 0.236 115.953 115.700 0.027 0.000 2.419 252 S HA -0.193 4.273 4.470 -0.007 0.000 0.235 252 S C 1.017 175.619 174.600 0.004 0.000 1.019 252 S CA 1.591 59.826 58.200 0.058 0.000 0.982 252 S CB -0.607 62.634 63.200 0.069 0.000 0.789 252 S HN 0.550 nan 8.310 nan 0.000 0.490 253 D N 1.280 121.623 120.400 -0.096 0.000 2.363 253 D HA 0.158 4.795 4.640 -0.007 0.000 0.226 253 D C 1.170 177.220 176.300 -0.417 0.000 1.020 253 D CA 0.400 54.246 54.000 -0.256 0.000 0.892 253 D CB -0.180 40.524 40.800 -0.160 0.000 0.900 253 D HN 0.469 nan 8.370 nan 0.000 0.531 254 L N 0.412 121.445 121.223 -0.317 0.000 2.667 254 L HA 0.092 4.428 4.340 -0.007 0.000 0.232 254 L C 1.455 178.170 176.870 -0.259 0.000 1.138 254 L CA -0.081 54.544 54.840 -0.358 0.000 0.921 254 L CB -0.326 41.498 42.059 -0.391 0.000 1.180 254 L HN 0.082 nan 8.230 nan 0.000 0.487 255 H N -0.530 118.510 119.070 -0.050 0.000 2.541 255 H HA -0.114 4.438 4.556 -0.006 0.000 0.289 255 H C 1.156 176.473 175.328 -0.018 0.000 1.054 255 H CA 1.324 57.362 56.048 -0.017 0.000 1.250 255 H CB -0.661 29.093 29.762 -0.014 0.000 1.369 255 H HN 0.458 nan 8.280 nan 0.000 0.578 256 N N 0.006 118.724 118.700 0.029 0.000 2.305 256 N HA 0.293 5.029 4.740 -0.007 0.000 0.248 256 N C -0.333 175.160 175.510 -0.028 0.000 1.290 256 N CA 0.126 53.223 53.050 0.077 0.000 0.873 256 N CB 0.047 38.626 38.487 0.153 0.000 1.261 256 N HN 0.454 nan 8.380 nan 0.000 0.504 257 A N 0.944 123.728 122.820 -0.059 0.000 2.286 257 A HA 0.499 4.815 4.320 -0.007 0.000 0.286 257 A C 0.179 177.820 177.584 0.096 0.000 1.097 257 A CA -0.564 51.444 52.037 -0.048 0.000 0.821 257 A CB 0.858 19.704 19.000 -0.257 0.000 1.076 257 A HN 0.266 nan 8.150 nan 0.000 0.490 258 K N 0.996 121.442 120.400 0.077 0.000 2.237 258 K HA 0.383 4.699 4.320 -0.007 0.000 0.270 258 K C 1.189 177.833 176.600 0.074 0.000 1.015 258 K CA 0.234 56.556 56.287 0.058 0.000 0.949 258 K CB 0.905 33.413 32.500 0.014 0.000 0.976 258 K HN 0.680 nan 8.250 nan 0.000 0.472 259 A N 3.131 125.953 122.820 0.002 0.000 1.892 259 A HA -0.261 4.055 4.320 -0.007 0.000 0.218 259 A C 1.869 179.375 177.584 -0.130 0.000 1.188 259 A CA 2.112 54.100 52.037 -0.083 0.000 0.631 259 A CB -0.773 18.183 19.000 -0.073 0.000 0.822 259 A HN 0.993 nan 8.150 nan 0.000 0.447 260 N N -0.694 117.953 118.700 -0.089 0.000 2.309 260 N HA -0.107 4.629 4.740 -0.007 0.000 0.182 260 N C 1.008 176.454 175.510 -0.106 0.000 1.018 260 N CA 0.755 53.733 53.050 -0.120 0.000 0.876 260 N CB -0.527 37.906 38.487 -0.091 0.000 0.972 260 N HN 0.440 nan 8.380 nan 0.000 0.434 261 M N 1.570 121.164 119.600 -0.009 0.000 2.248 261 M HA 0.010 4.486 4.480 -0.007 0.000 0.343 261 M C -0.561 175.792 176.300 0.088 0.000 1.243 261 M CA 0.801 56.139 55.300 0.063 0.000 1.025 261 M CB 0.324 33.005 32.600 0.136 0.000 1.759 261 M HN 0.029 nan 8.290 nan 0.000 0.452 262 K N 3.843 124.279 120.400 0.060 0.000 2.426 262 K HA 0.553 4.869 4.320 -0.007 0.000 0.251 262 K C -1.452 175.247 176.600 0.165 0.000 0.941 262 K CA -0.732 55.608 56.287 0.089 0.000 0.808 262 K CB 2.169 34.643 32.500 -0.043 0.000 1.265 262 K HN 0.523 nan 8.250 nan 0.000 0.432 263 V N 3.577 123.625 119.914 0.222 0.000 2.481 263 V HA 0.486 4.602 4.120 -0.007 0.000 0.286 263 V C 0.086 176.387 176.094 0.345 0.000 1.042 263 V CA -0.729 61.729 62.300 0.263 0.000 0.928 263 V CB 1.177 33.181 31.823 0.302 0.000 0.986 263 V HN 0.506 nan 8.190 nan 0.000 0.462 264 L N 3.919 125.316 121.223 0.291 0.000 2.333 264 L HA 0.695 5.031 4.340 -0.007 0.000 0.263 264 L C -0.979 175.853 176.870 -0.063 0.000 1.014 264 L CA -0.770 54.206 54.840 0.227 0.000 0.820 264 L CB 2.414 44.672 42.059 0.331 0.000 1.352 264 L HN 0.742 nan 8.230 nan 0.000 0.421 265 H N 1.700 120.624 119.070 -0.242 0.000 3.137 265 H HA 0.191 4.743 4.556 -0.007 0.000 0.336 265 H C -2.236 172.924 175.328 -0.281 0.000 1.055 265 H CA -1.011 54.786 56.048 -0.418 0.000 1.349 265 H CB 2.817 32.338 29.762 -0.403 0.000 1.939 265 H HN 0.229 nan 8.280 nan 0.000 0.487 266 P HA -0.064 nan 4.420 nan 0.000 0.228 266 P C -0.203 177.189 177.300 0.154 0.000 1.151 266 P CA 0.655 63.810 63.100 0.091 0.000 0.770 266 P CB 0.869 32.629 31.700 0.100 0.000 0.786 267 L N -1.890 119.520 121.223 0.313 0.000 0.588 267 L HA -0.109 4.228 4.340 -0.007 0.000 0.356 267 L C -2.156 174.755 176.870 0.069 0.000 0.998 267 L CA -0.577 54.274 54.840 0.018 0.000 1.223 267 L CB -1.610 40.402 42.059 -0.079 0.000 0.010 267 L HN 0.094 nan 8.230 nan 0.000 0.092 268 P HA 0.252 nan 4.420 nan 0.000 0.277 268 P C -0.881 176.315 177.300 -0.174 0.000 1.240 268 P CA -0.520 62.525 63.100 -0.092 0.000 0.798 268 P CB 1.277 32.958 31.700 -0.032 0.000 0.979 269 R N 0.778 121.066 120.500 -0.354 0.000 2.544 269 R HA 0.646 4.982 4.340 -0.007 0.000 0.205 269 R C 0.496 176.721 176.300 -0.124 0.000 1.324 269 R CA -0.579 55.299 56.100 -0.370 0.000 1.008 269 R CB -0.352 29.576 30.300 -0.620 0.000 2.138 269 R HN 0.262 nan 8.270 nan 0.000 0.514 270 V N -2.613 117.249 119.914 -0.086 0.000 4.243 270 V HA -0.122 3.994 4.120 -0.007 0.000 0.207 270 V C -0.804 175.296 176.094 0.009 0.000 1.632 270 V CA 0.985 63.272 62.300 -0.023 0.000 1.039 270 V CB -0.358 31.466 31.823 0.002 0.000 0.841 270 V HN 0.903 nan 8.190 nan 0.000 0.579 271 D N -0.355 120.067 120.400 0.036 0.000 2.954 271 D HA 0.109 4.745 4.640 -0.007 0.000 0.266 271 D C 1.375 177.710 176.300 0.058 0.000 1.277 271 D CA 0.836 54.876 54.000 0.066 0.000 1.130 271 D CB -0.202 40.676 40.800 0.130 0.000 1.440 271 D HN 0.489 nan 8.370 nan 0.000 0.427 272 E N 1.442 121.693 120.200 0.085 0.000 2.245 272 E HA -0.165 4.181 4.350 -0.007 0.000 0.217 272 E C 0.557 177.189 176.600 0.053 0.000 1.069 272 E CA 1.126 57.581 56.400 0.091 0.000 0.877 272 E CB -0.272 29.523 29.700 0.157 0.000 0.757 272 E HN 0.460 nan 8.360 nan 0.000 0.464 273 I N -0.123 120.446 120.570 -0.002 0.000 2.476 273 I HA 0.388 4.554 4.170 -0.007 0.000 0.281 273 I C -0.357 175.749 176.117 -0.017 0.000 1.040 273 I CA -1.174 60.108 61.300 -0.030 0.000 1.094 273 I CB 1.630 39.531 38.000 -0.165 0.000 1.219 273 I HN -0.020 nan 8.210 nan 0.000 0.450 274 A N 4.025 126.861 122.820 0.027 0.000 2.555 274 A HA 0.183 4.499 4.320 -0.007 0.000 0.233 274 A C 1.450 179.072 177.584 0.063 0.000 1.060 274 A CA 0.344 52.406 52.037 0.041 0.000 0.759 274 A CB 0.064 19.092 19.000 0.046 0.000 0.995 274 A HN 0.857 nan 8.150 nan 0.000 0.506 275 T N 0.561 115.153 114.554 0.063 0.000 2.833 275 T HA -0.154 4.192 4.350 -0.007 0.000 0.269 275 T C 1.067 175.832 174.700 0.109 0.000 1.054 275 T CA 1.443 63.596 62.100 0.089 0.000 1.135 275 T CB -0.480 68.428 68.868 0.067 0.000 0.869 275 T HN 0.873 nan 8.240 nan 0.000 0.466 276 D N 1.548 122.001 120.400 0.087 0.000 2.403 276 D HA -0.045 4.591 4.640 -0.007 0.000 0.227 276 D C 1.675 178.042 176.300 0.111 0.000 0.995 276 D CA 0.160 54.212 54.000 0.087 0.000 0.928 276 D CB -0.664 40.175 40.800 0.066 0.000 0.887 276 D HN 0.357 nan 8.370 nan 0.000 0.529 277 V N 0.891 120.894 119.914 0.148 0.000 2.446 277 V HA -0.170 3.946 4.120 -0.007 0.000 0.244 277 V C 1.528 177.755 176.094 0.221 0.000 1.039 277 V CA 1.507 63.921 62.300 0.189 0.000 1.045 277 V CB -0.577 31.392 31.823 0.244 0.000 0.681 277 V HN 0.030 nan 8.190 nan 0.000 0.459 278 D N 0.256 120.830 120.400 0.289 0.000 2.311 278 D HA -0.235 4.401 4.640 -0.007 0.000 0.204 278 D C 1.984 178.374 176.300 0.150 0.000 1.000 278 D CA 1.307 55.485 54.000 0.297 0.000 0.910 278 D CB -0.169 40.831 40.800 0.333 0.000 0.900 278 D HN 0.293 nan 8.370 nan 0.000 0.463 279 K N -0.335 120.139 120.400 0.123 0.000 2.276 279 K HA 0.103 4.419 4.320 -0.007 0.000 0.198 279 K C 0.686 177.340 176.600 0.090 0.000 1.052 279 K CA 0.256 56.594 56.287 0.085 0.000 0.984 279 K CB -0.157 32.386 32.500 0.071 0.000 0.836 279 K HN 0.290 nan 8.250 nan 0.000 0.490 280 T N -0.486 114.141 114.554 0.121 0.000 2.649 280 T HA -0.002 4.344 4.350 -0.007 0.000 0.337 280 T C -1.838 172.938 174.700 0.127 0.000 1.070 280 T CA -0.712 61.480 62.100 0.154 0.000 1.052 280 T CB 0.162 69.183 68.868 0.253 0.000 0.994 280 T HN -0.086 nan 8.240 nan 0.000 0.544 281 P HA 0.195 nan 4.420 nan 0.000 0.257 281 P C 0.521 177.810 177.300 -0.019 0.000 1.241 281 P CA 0.309 63.404 63.100 -0.009 0.000 0.816 281 P CB 0.019 31.646 31.700 -0.120 0.000 1.150 282 H N -0.617 118.499 119.070 0.077 0.000 2.548 282 H HA 0.266 4.818 4.556 -0.007 0.000 0.268 282 H C 0.873 176.259 175.328 0.097 0.000 0.975 282 H CA 0.056 56.145 56.048 0.069 0.000 1.195 282 H CB -0.470 29.318 29.762 0.042 0.000 1.397 282 H HN 0.009 nan 8.280 nan 0.000 0.572 283 A N 0.691 123.596 122.820 0.142 0.000 2.438 283 A HA 0.015 4.331 4.320 -0.007 0.000 0.280 283 A C 0.105 177.599 177.584 -0.150 0.000 1.160 283 A CA -0.214 51.676 52.037 -0.245 0.000 0.821 283 A CB -0.381 18.386 19.000 -0.387 0.000 1.101 283 A HN 0.753 nan 8.150 nan 0.000 0.515 284 W N 3.483 124.526 121.300 -0.428 0.000 2.518 284 W HA 0.074 4.730 4.660 -0.006 0.000 0.352 284 W C 0.250 176.687 176.519 -0.138 0.000 0.952 284 W CA -0.018 57.210 57.345 -0.194 0.000 1.624 284 W CB 0.308 29.736 29.460 -0.053 0.000 1.135 284 W HN 1.085 nan 8.180 nan 0.000 0.540 285 Y N -1.751 118.539 120.300 -0.017 0.000 2.333 285 Y HA -0.158 4.389 4.550 -0.006 0.000 0.290 285 Y C 1.670 177.373 175.900 -0.329 0.000 1.144 285 Y CA 1.052 59.034 58.100 -0.197 0.000 1.228 285 Y CB -1.615 36.645 38.460 -0.335 0.000 0.985 285 Y HN -0.221 nan 8.280 nan 0.000 0.542 286 F N 0.425 120.401 119.950 0.042 0.000 2.219 286 F HA -0.029 4.494 4.527 -0.008 0.000 0.294 286 F C 2.234 177.950 175.800 -0.140 0.000 1.086 286 F CA 0.797 58.778 58.000 -0.031 0.000 1.330 286 F CB -0.815 38.133 39.000 -0.086 0.000 1.047 286 F HN -0.027 nan 8.300 nan 0.000 0.495 287 Q N 0.234 119.908 119.800 -0.210 0.000 2.124 287 Q HA -0.227 4.109 4.340 -0.007 0.000 0.202 287 Q C 2.188 178.175 176.000 -0.021 0.000 0.977 287 Q CA 1.555 57.149 55.803 -0.347 0.000 0.850 287 Q CB -0.553 27.442 28.738 -1.238 0.000 0.901 287 Q HN 0.496 nan 8.270 nan 0.000 0.429 288 Q N -0.042 119.796 119.800 0.064 0.000 2.135 288 Q HA -0.228 4.108 4.340 -0.007 0.000 0.204 288 Q C 1.798 177.896 176.000 0.164 0.000 0.981 288 Q CA 1.533 57.458 55.803 0.203 0.000 0.856 288 Q CB -0.154 28.721 28.738 0.229 0.000 0.902 288 Q HN 0.419 nan 8.270 nan 0.000 0.425 289 A N 0.642 123.536 122.820 0.124 0.000 1.832 289 A HA -0.073 4.243 4.320 -0.007 0.000 0.214 289 A C 2.368 180.006 177.584 0.090 0.000 1.200 289 A CA 1.513 53.618 52.037 0.113 0.000 0.610 289 A CB -1.596 17.485 19.000 0.135 0.000 0.842 289 A HN 0.594 nan 8.150 nan 0.000 0.444 290 G N -0.238 108.614 108.800 0.086 0.000 2.532 290 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.222 290 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.222 290 G C 1.308 176.258 174.900 0.084 0.000 1.102 290 G CA 1.331 46.464 45.100 0.055 0.000 0.742 290 G HN 0.506 nan 8.290 nan 0.000 0.577 291 N N 0.770 119.592 118.700 0.203 0.000 2.331 291 N HA -0.039 4.697 4.740 -0.007 0.000 0.180 291 N C 2.327 177.963 175.510 0.210 0.000 1.019 291 N CA 0.977 54.256 53.050 0.382 0.000 0.881 291 N CB -0.525 38.258 38.487 0.492 0.000 0.972 291 N HN 0.285 nan 8.380 nan 0.000 0.435 292 G N 0.744 109.589 108.800 0.075 0.000 2.498 292 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.219 292 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.219 292 G C 1.338 176.135 174.900 -0.173 0.000 1.119 292 G CA 0.221 45.293 45.100 -0.046 0.000 0.766 292 G HN 0.190 nan 8.290 nan 0.000 0.552 293 I N -0.007 120.420 120.570 -0.238 0.000 2.439 293 I HA 0.056 4.222 4.170 -0.007 0.000 0.251 293 I C 2.060 177.868 176.117 -0.516 0.000 1.139 293 I CA 0.577 61.625 61.300 -0.420 0.000 1.438 293 I CB -1.039 36.610 38.000 -0.585 0.000 1.085 293 I HN 0.171 nan 8.210 nan 0.000 0.427 294 F N 0.595 120.502 119.950 -0.070 0.000 2.664 294 F HA 0.162 4.686 4.527 -0.005 0.000 0.296 294 F C 2.405 178.014 175.800 -0.319 0.000 1.125 294 F CA 0.523 58.426 58.000 -0.163 0.000 1.444 294 F CB -0.334 38.583 39.000 -0.138 0.000 1.114 294 F HN -0.050 nan 8.300 nan 0.000 0.576 295 A N 0.917 123.626 122.820 -0.185 0.000 1.855 295 A HA -0.055 4.261 4.320 -0.007 0.000 0.213 295 A C 2.262 179.755 177.584 -0.153 0.000 1.195 295 A CA 0.824 52.731 52.037 -0.218 0.000 0.610 295 A CB -0.387 18.520 19.000 -0.154 0.000 0.837 295 A HN 0.223 nan 8.150 nan 0.000 0.444 296 R N -0.453 119.925 120.500 -0.203 0.000 2.090 296 R HA -0.117 4.219 4.340 -0.007 0.000 0.228 296 R C 2.498 178.776 176.300 -0.037 0.000 1.110 296 R CA 1.418 57.393 56.100 -0.208 0.000 0.973 296 R CB -0.401 29.547 30.300 -0.586 0.000 0.869 296 R HN 0.785 nan 8.270 nan 0.000 0.440 297 Q N 1.278 121.039 119.800 -0.064 0.000 1.993 297 Q HA -0.170 4.166 4.340 -0.007 0.000 0.202 297 Q C 2.165 178.185 176.000 0.033 0.000 0.984 297 Q CA 1.898 57.703 55.803 0.003 0.000 0.837 297 Q CB -0.218 28.513 28.738 -0.012 0.000 0.902 297 Q HN 0.314 nan 8.270 nan 0.000 0.423 298 A N 1.101 123.930 122.820 0.015 0.000 1.903 298 A HA -0.247 4.069 4.320 -0.007 0.000 0.219 298 A C 2.158 179.755 177.584 0.022 0.000 1.191 298 A CA 1.728 53.770 52.037 0.009 0.000 0.638 298 A CB -1.139 17.827 19.000 -0.056 0.000 0.823 298 A HN 0.563 nan 8.150 nan 0.000 0.451 299 L N -0.827 120.408 121.223 0.020 0.000 2.012 299 L HA -0.219 4.117 4.340 -0.007 0.000 0.210 299 L C 2.581 179.492 176.870 0.067 0.000 1.073 299 L CA 1.617 56.487 54.840 0.049 0.000 0.748 299 L CB -0.294 41.807 42.059 0.071 0.000 0.891 299 L HN 0.455 nan 8.230 nan 0.000 0.431 300 L N -1.068 120.206 121.223 0.084 0.000 2.131 300 L HA -0.212 4.125 4.340 -0.007 0.000 0.210 300 L C 2.708 179.613 176.870 0.059 0.000 1.092 300 L CA 1.070 55.954 54.840 0.074 0.000 0.759 300 L CB -0.756 41.354 42.059 0.086 0.000 0.903 300 L HN 0.298 nan 8.230 nan 0.000 0.435 301 A N 0.355 123.212 122.820 0.062 0.000 1.845 301 A HA -0.166 4.150 4.320 -0.007 0.000 0.215 301 A C 2.200 179.833 177.584 0.081 0.000 1.195 301 A CA 1.503 53.580 52.037 0.067 0.000 0.616 301 A CB -0.823 18.214 19.000 0.061 0.000 0.832 301 A HN 0.260 nan 8.150 nan 0.000 0.443 302 L N -0.319 120.949 121.223 0.074 0.000 1.978 302 L HA -0.240 4.096 4.340 -0.007 0.000 0.218 302 L C 2.524 179.464 176.870 0.117 0.000 1.075 302 L CA 1.856 56.750 54.840 0.090 0.000 0.767 302 L CB -0.786 41.314 42.059 0.067 0.000 0.890 302 L HN 0.247 nan 8.230 nan 0.000 0.434 303 V N -0.727 119.222 119.914 0.059 0.000 2.490 303 V HA -0.250 3.866 4.120 -0.007 0.000 0.250 303 V C 2.110 178.152 176.094 -0.086 0.000 1.061 303 V CA 1.701 63.991 62.300 -0.016 0.000 1.064 303 V CB -0.411 31.390 31.823 -0.038 0.000 0.670 303 V HN 0.370 nan 8.190 nan 0.000 0.461 304 L N -0.388 120.843 121.223 0.014 0.000 2.556 304 L HA 0.207 4.543 4.340 -0.007 0.000 0.226 304 L C 1.079 178.083 176.870 0.224 0.000 1.089 304 L CA 0.152 55.008 54.840 0.027 0.000 0.864 304 L CB 0.017 42.091 42.059 0.025 0.000 1.067 304 L HN 0.392 nan 8.230 nan 0.000 0.477 305 N N 0.428 119.287 118.700 0.265 0.000 2.438 305 N HA 0.084 4.820 4.740 -0.007 0.000 0.282 305 N C 0.724 176.383 175.510 0.248 0.000 1.037 305 N CA -0.191 53.000 53.050 0.234 0.000 0.942 305 N CB 1.706 40.258 38.487 0.109 0.000 1.136 305 N HN 0.023 nan 8.380 nan 0.000 0.481 306 R N 1.391 121.840 120.500 -0.085 0.000 2.073 306 R HA -0.136 4.200 4.340 -0.007 0.000 0.234 306 R C -0.564 175.512 176.300 -0.372 0.000 1.134 306 R CA 1.800 57.408 56.100 -0.819 0.000 0.952 306 R CB 0.011 29.894 30.300 -0.695 0.000 0.850 306 R HN 0.785 nan 8.270 nan 0.000 0.433 307 D N -0.748 119.553 120.400 -0.165 0.000 2.855 307 D HA 0.264 4.900 4.640 -0.007 0.000 0.241 307 D C -1.192 175.088 176.300 -0.033 0.000 1.277 307 D CA -0.453 53.493 54.000 -0.090 0.000 0.918 307 D CB 1.465 42.208 40.800 -0.094 0.000 1.462 307 D HN 0.028 nan 8.370 nan 0.000 0.559 308 L N 2.246 123.465 121.223 -0.008 0.000 2.362 308 L HA 0.729 5.065 4.340 -0.007 0.000 0.271 308 L C -0.984 175.891 176.870 0.009 0.000 1.002 308 L CA -1.031 53.815 54.840 0.009 0.000 0.818 308 L CB 2.136 44.211 42.059 0.027 0.000 1.298 308 L HN 0.464 nan 8.230 nan 0.000 0.420 309 V N 5.850 125.770 119.914 0.009 0.000 3.374 309 V HA 0.260 4.376 4.120 -0.007 0.000 0.486 309 V C -0.249 175.852 176.094 0.012 0.000 1.595 309 V CA 0.127 62.433 62.300 0.010 0.000 1.863 309 V CB 0.482 32.307 31.823 0.004 0.000 1.242 309 V HN 0.804 nan 8.190 nan 0.000 0.631 310 L N 0.000 121.233 121.223 0.016 0.000 2.949 310 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 310 L CA 0.000 54.850 54.840 0.017 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502