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 2j1p_1_A DATA FIRST_RESID 13 DATA SEQUENCE PISYIIRKAD SVNKALDSAV PLREPLKIHE AXRYSLLAGG KRVRPVLCIA DATA SEQUENCE ACELVGGEES LAXPAACAVE XIHTXSLIHD DLPCXDNDDL RRGKPTNHKV DATA SEQUENCE YGEDVAVLAG DALLSFAFEH LASATSSEVS PARVVRAVGE LAKAIGTEGL DATA SEQUENCE VAGQVVDISX XXLDLNNVGL EHLKFIHLHK TAALLEASAV LGGIIGGGSD DATA SEQUENCE EEIERLRKFA RCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKLTYPK DATA SEQUENCE LXGLEKSREF AEKLNTEARD QLLGFDSDKV APLLALANYI ANRQN 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.249 177.300 -0.084 0.000 1.155 13 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 13 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 14 I N -0.155 120.304 120.570 -0.184 0.000 2.290 14 I HA -0.301 3.862 4.170 -0.011 0.000 0.253 14 I C 1.958 178.017 176.117 -0.097 0.000 1.112 14 I CA 2.111 63.283 61.300 -0.213 0.000 1.377 14 I CB -0.460 37.424 38.000 -0.193 0.000 1.060 14 I HN 0.254 nan 8.210 nan 0.000 0.428 15 S N -0.143 115.530 115.700 -0.045 0.000 2.356 15 S HA -0.246 4.217 4.470 -0.011 0.000 0.223 15 S C 1.915 176.516 174.600 0.002 0.000 1.032 15 S CA 1.427 59.616 58.200 -0.018 0.000 1.005 15 S CB -0.471 62.730 63.200 0.002 0.000 0.867 15 S HN 0.466 nan 8.310 nan 0.000 0.449 16 Y N 1.994 122.248 120.300 -0.077 0.000 2.097 16 Y HA -0.169 4.374 4.550 -0.012 0.000 0.282 16 Y C 1.959 177.815 175.900 -0.073 0.000 1.152 16 Y CA 1.461 59.520 58.100 -0.068 0.000 1.136 16 Y CB -0.439 37.981 38.460 -0.066 0.000 0.975 16 Y HN 0.183 nan 8.280 nan 0.000 0.498 17 I N -0.367 120.199 120.570 -0.007 0.000 2.179 17 I HA -0.330 3.834 4.170 -0.011 0.000 0.242 17 I C 2.416 178.453 176.117 -0.134 0.000 1.088 17 I CA 1.497 62.745 61.300 -0.088 0.000 1.357 17 I CB -0.423 37.532 38.000 -0.074 0.000 1.051 17 I HN 0.251 nan 8.210 nan 0.000 0.409 18 I N 0.438 120.943 120.570 -0.109 0.000 2.163 18 I HA -0.327 3.836 4.170 -0.011 0.000 0.243 18 I C 2.756 178.806 176.117 -0.112 0.000 1.085 18 I CA 1.602 62.846 61.300 -0.093 0.000 1.347 18 I CB -0.271 37.688 38.000 -0.070 0.000 1.044 18 I HN 0.185 nan 8.210 nan 0.000 0.408 19 R N 0.256 120.671 120.500 -0.143 0.000 2.073 19 R HA -0.097 4.236 4.340 -0.011 0.000 0.229 19 R C 2.287 178.469 176.300 -0.197 0.000 1.120 19 R CA 0.843 56.853 56.100 -0.151 0.000 0.967 19 R CB -0.115 30.099 30.300 -0.143 0.000 0.862 19 R HN 0.160 nan 8.270 nan 0.000 0.436 20 K N 0.616 120.829 120.400 -0.312 0.000 2.097 20 K HA 0.005 4.318 4.320 -0.011 0.000 0.205 20 K C 2.009 178.504 176.600 -0.175 0.000 1.050 20 K CA 1.310 57.417 56.287 -0.300 0.000 0.938 20 K CB -0.374 31.848 32.500 -0.463 0.000 0.718 20 K HN 0.146 nan 8.250 nan 0.000 0.442 21 A N 1.599 124.331 122.820 -0.148 0.000 1.940 21 A HA -0.224 4.090 4.320 -0.011 0.000 0.219 21 A C 2.037 179.575 177.584 -0.077 0.000 1.176 21 A CA 2.128 54.109 52.037 -0.094 0.000 0.631 21 A CB -0.574 18.380 19.000 -0.077 0.000 0.814 21 A HN 0.327 nan 8.150 nan 0.000 0.446 22 D N -0.204 120.146 120.400 -0.082 0.000 2.144 22 D HA -0.134 4.499 4.640 -0.011 0.000 0.200 22 D C 2.337 178.602 176.300 -0.058 0.000 0.978 22 D CA 1.817 55.779 54.000 -0.062 0.000 0.833 22 D CB -0.044 40.721 40.800 -0.059 0.000 0.961 22 D HN 0.492 nan 8.370 nan 0.000 0.470 23 S N -0.885 114.771 115.700 -0.073 0.000 2.402 23 S HA -0.104 4.359 4.470 -0.011 0.000 0.229 23 S C 2.162 176.734 174.600 -0.047 0.000 1.021 23 S CA 0.929 59.094 58.200 -0.059 0.000 0.974 23 S CB -0.570 62.587 63.200 -0.072 0.000 0.800 23 S HN 0.126 nan 8.310 nan 0.000 0.484 24 V N 3.279 123.160 119.914 -0.054 0.000 2.307 24 V HA -0.176 3.937 4.120 -0.011 0.000 0.245 24 V C 2.579 178.655 176.094 -0.030 0.000 1.045 24 V CA 1.995 64.271 62.300 -0.040 0.000 1.024 24 V CB -1.072 30.723 31.823 -0.046 0.000 0.651 24 V HN 0.480 nan 8.190 nan 0.000 0.449 25 N N 0.586 119.266 118.700 -0.033 0.000 2.060 25 N HA -0.216 4.517 4.740 -0.011 0.000 0.195 25 N C 1.792 177.289 175.510 -0.021 0.000 1.028 25 N CA 1.667 54.702 53.050 -0.027 0.000 0.861 25 N CB -0.359 38.110 38.487 -0.029 0.000 1.029 25 N HN 0.540 nan 8.380 nan 0.000 0.428 26 K N 0.663 121.050 120.400 -0.022 0.000 2.057 26 K HA 0.038 4.351 4.320 -0.011 0.000 0.207 26 K C 2.123 178.718 176.600 -0.008 0.000 1.049 26 K CA 1.159 57.437 56.287 -0.015 0.000 0.931 26 K CB -0.137 32.353 32.500 -0.016 0.000 0.714 26 K HN 0.144 nan 8.250 nan 0.000 0.440 27 A N 1.423 124.238 122.820 -0.007 0.000 1.933 27 A HA -0.123 4.190 4.320 -0.011 0.000 0.218 27 A C 2.112 179.691 177.584 -0.009 0.000 1.175 27 A CA 1.235 53.274 52.037 0.004 0.000 0.628 27 A CB -0.575 18.433 19.000 0.013 0.000 0.814 27 A HN 0.149 nan 8.150 nan 0.000 0.444 28 L N -0.771 120.442 121.223 -0.017 0.000 2.056 28 L HA -0.156 4.177 4.340 -0.011 0.000 0.207 28 L C 2.430 179.290 176.870 -0.016 0.000 1.078 28 L CA 1.456 56.281 54.840 -0.024 0.000 0.749 28 L CB -0.522 41.526 42.059 -0.019 0.000 0.901 28 L HN 0.362 nan 8.230 nan 0.000 0.433 29 D N -0.237 120.157 120.400 -0.011 0.000 2.092 29 D HA -0.191 4.443 4.640 -0.011 0.000 0.193 29 D C 2.311 178.609 176.300 -0.003 0.000 0.994 29 D CA 1.591 55.587 54.000 -0.006 0.000 0.828 29 D CB 0.106 40.902 40.800 -0.007 0.000 0.963 29 D HN 0.037 nan 8.370 nan 0.000 0.450 30 S N -0.821 114.879 115.700 0.001 0.000 2.382 30 S HA -0.100 4.363 4.470 -0.011 0.000 0.228 30 S C 1.941 176.552 174.600 0.019 0.000 1.027 30 S CA 1.187 59.394 58.200 0.011 0.000 0.991 30 S CB -0.274 62.939 63.200 0.022 0.000 0.823 30 S HN 0.447 nan 8.310 nan 0.000 0.469 31 A N 0.246 123.065 122.820 -0.001 0.000 1.968 31 A HA 0.125 4.438 4.320 -0.011 0.000 0.217 31 A C 0.947 178.569 177.584 0.063 0.000 1.169 31 A CA 0.811 52.840 52.037 -0.013 0.000 0.638 31 A CB 0.119 18.973 19.000 -0.244 0.000 0.812 31 A HN 0.312 nan 8.150 nan 0.000 0.446 32 V N 2.359 122.280 119.914 0.012 0.000 2.320 32 V HA 0.234 4.347 4.120 -0.011 0.000 0.257 32 V C -2.583 173.512 176.094 0.003 0.000 0.996 32 V CA -1.560 60.728 62.300 -0.020 0.000 0.928 32 V CB 0.778 32.590 31.823 -0.018 0.000 1.169 32 V HN 0.315 nan 8.190 nan 0.000 0.475 33 P HA 0.247 nan 4.420 nan 0.000 0.274 33 P C -0.247 176.983 177.300 -0.116 0.000 1.246 33 P CA -0.413 62.654 63.100 -0.055 0.000 0.795 33 P CB 1.615 33.273 31.700 -0.070 0.000 1.006 34 L N 2.405 123.562 121.223 -0.109 0.000 2.385 34 L HA 0.216 4.549 4.340 -0.011 0.000 0.281 34 L C 1.388 178.093 176.870 -0.275 0.000 1.106 34 L CA 0.258 55.003 54.840 -0.158 0.000 0.856 34 L CB -0.384 41.638 42.059 -0.063 0.000 1.186 34 L HN 0.482 nan 8.230 nan 0.000 0.453 35 R N 1.862 122.020 120.500 -0.570 0.000 2.906 35 R HA 0.535 4.869 4.340 -0.011 0.000 0.258 35 R C -1.081 174.971 176.300 -0.415 0.000 1.156 35 R CA -1.125 54.710 56.100 -0.442 0.000 0.996 35 R CB 1.060 31.121 30.300 -0.398 0.000 1.259 35 R HN 0.109 nan 8.270 nan 0.000 0.462 36 E N 1.560 121.651 120.200 -0.181 0.000 2.392 36 E HA 0.204 4.547 4.350 -0.011 0.000 0.264 36 E C -2.048 174.600 176.600 0.080 0.000 1.024 36 E CA -1.578 54.801 56.400 -0.035 0.000 0.903 36 E CB 0.502 30.191 29.700 -0.017 0.000 0.963 36 E HN 0.345 nan 8.360 nan 0.000 0.432 37 P HA 0.110 nan 4.420 nan 0.000 0.276 37 P C 0.695 178.094 177.300 0.165 0.000 1.235 37 P CA -0.065 63.097 63.100 0.103 0.000 0.772 37 P CB 0.624 32.363 31.700 0.065 0.000 0.871 38 L N 2.260 123.530 121.223 0.079 0.000 2.056 38 L HA -0.161 4.172 4.340 -0.011 0.000 0.207 38 L C 2.398 179.318 176.870 0.082 0.000 1.078 38 L CA 1.550 56.430 54.840 0.068 0.000 0.749 38 L CB -0.446 41.629 42.059 0.027 0.000 0.901 38 L HN 0.474 nan 8.230 nan 0.000 0.433 39 K N 0.297 120.733 120.400 0.060 0.000 2.032 39 K HA -0.251 4.062 4.320 -0.011 0.000 0.209 39 K C 2.139 178.713 176.600 -0.045 0.000 1.048 39 K CA 1.682 57.995 56.287 0.044 0.000 0.927 39 K CB -0.129 32.405 32.500 0.057 0.000 0.712 39 K HN 0.091 nan 8.250 nan 0.000 0.441 40 I N 1.015 121.559 120.570 -0.044 0.000 2.226 40 I HA -0.243 3.921 4.170 -0.011 0.000 0.245 40 I C 1.675 177.673 176.117 -0.198 0.000 1.100 40 I CA 1.772 62.984 61.300 -0.147 0.000 1.374 40 I CB -0.258 37.649 38.000 -0.156 0.000 1.057 40 I HN 0.232 nan 8.210 nan 0.000 0.413 41 H N 0.396 119.398 119.070 -0.114 0.000 2.353 41 H HA -0.129 4.421 4.556 -0.011 0.000 0.300 41 H C 2.145 177.411 175.328 -0.103 0.000 1.090 41 H CA 1.965 57.947 56.048 -0.111 0.000 1.327 41 H CB -0.111 29.596 29.762 -0.092 0.000 1.383 41 H HN 0.447 nan 8.280 nan 0.000 0.508 42 E N 0.657 120.876 120.200 0.031 0.000 2.058 42 E HA -0.096 4.247 4.350 -0.011 0.000 0.194 42 E C 1.323 177.825 176.600 -0.164 0.000 0.997 42 E CA 0.551 56.955 56.400 0.007 0.000 0.801 42 E CB -0.027 29.728 29.700 0.091 0.000 0.746 42 E HN 0.443 nan 8.360 nan 0.000 0.450 46 Y N 1.819 122.118 120.300 -0.002 0.000 2.151 46 Y HA -0.178 4.364 4.550 -0.012 0.000 0.284 46 Y C 1.977 177.902 175.900 0.042 0.000 1.166 46 Y CA 2.385 60.523 58.100 0.065 0.000 1.163 46 Y CB 0.134 38.705 38.460 0.185 0.000 0.974 46 Y HN -0.041 nan 8.280 nan 0.000 0.511 47 S N -0.412 115.317 115.700 0.048 0.000 2.421 47 S HA -0.040 4.423 4.470 -0.011 0.000 0.224 47 S C 1.655 176.220 174.600 -0.058 0.000 1.035 47 S CA 0.706 58.892 58.200 -0.024 0.000 0.953 47 S CB -0.316 62.930 63.200 0.077 0.000 0.810 47 S HN 0.398 nan 8.310 nan 0.000 0.497 48 L N 1.591 122.796 121.223 -0.030 0.000 2.109 48 L HA 0.210 4.543 4.340 -0.011 0.000 0.207 48 L C 1.325 178.173 176.870 -0.037 0.000 1.086 48 L CA 1.732 56.555 54.840 -0.028 0.000 0.760 48 L CB -0.349 41.702 42.059 -0.013 0.000 0.910 48 L HN 0.258 nan 8.230 nan 0.000 0.437 49 L N -0.736 120.458 121.223 -0.048 0.000 2.700 49 L HA 0.343 4.676 4.340 -0.011 0.000 0.234 49 L C 1.238 178.062 176.870 -0.077 0.000 1.156 49 L CA -0.133 54.679 54.840 -0.047 0.000 0.946 49 L CB -0.624 41.419 42.059 -0.027 0.000 1.216 49 L HN 0.194 nan 8.230 nan 0.000 0.493 50 A N 0.351 123.099 122.820 -0.121 0.000 2.251 50 A HA 0.386 4.700 4.320 -0.011 0.000 0.277 50 A C 1.246 178.785 177.584 -0.075 0.000 1.313 50 A CA 0.427 52.380 52.037 -0.141 0.000 0.813 50 A CB -0.264 18.612 19.000 -0.206 0.000 1.210 50 A HN 0.265 nan 8.150 nan 0.000 0.509 51 G N -0.427 108.336 108.800 -0.061 0.000 3.709 51 G HA2 0.449 4.402 3.960 -0.011 0.000 0.272 51 G HA3 0.449 4.402 3.960 -0.011 0.000 0.272 51 G C 0.590 175.485 174.900 -0.007 0.000 1.259 51 G CA 0.330 45.413 45.100 -0.029 0.000 1.512 51 G HN 1.060 nan 8.290 nan 0.000 0.625 52 G N 0.065 108.865 108.800 0.000 0.000 2.484 52 G HA2 0.147 4.100 3.960 -0.011 0.000 0.235 52 G HA3 0.147 4.100 3.960 -0.011 0.000 0.235 52 G C 0.829 175.737 174.900 0.014 0.000 1.282 52 G CA -0.456 44.662 45.100 0.030 0.000 0.857 52 G HN 0.423 nan 8.290 nan 0.000 0.571 53 K N 0.734 121.144 120.400 0.015 0.000 2.365 53 K HA -0.030 4.284 4.320 -0.011 0.000 0.199 53 K C 0.950 177.535 176.600 -0.025 0.000 1.045 53 K CA 0.184 56.471 56.287 -0.001 0.000 0.962 53 K CB 0.031 32.537 32.500 0.010 0.000 0.759 53 K HN 0.400 nan 8.250 nan 0.000 0.469 54 R N -0.833 119.649 120.500 -0.030 0.000 3.776 54 R HA -0.164 4.169 4.340 -0.011 0.000 0.312 54 R C 0.999 177.255 176.300 -0.073 0.000 1.181 54 R CA 0.762 56.834 56.100 -0.046 0.000 0.836 54 R CB -3.056 27.220 30.300 -0.041 0.000 1.324 54 R HN 0.288 nan 8.270 nan 0.000 0.501 55 V N 0.627 120.481 119.914 -0.099 0.000 2.380 55 V HA -0.301 3.812 4.120 -0.011 0.000 0.251 55 V C 2.477 178.507 176.094 -0.107 0.000 1.063 55 V CA 2.592 64.833 62.300 -0.099 0.000 1.055 55 V CB -0.135 31.600 31.823 -0.146 0.000 0.657 55 V HN 0.472 nan 8.190 nan 0.000 0.455 56 R N 0.638 121.044 120.500 -0.156 0.000 2.062 56 R HA -0.035 4.298 4.340 -0.011 0.000 0.231 56 R C 0.100 176.352 176.300 -0.079 0.000 1.136 56 R CA 1.957 57.974 56.100 -0.138 0.000 0.948 56 R CB -1.761 28.421 30.300 -0.197 0.000 0.845 56 R HN 0.531 nan 8.270 nan 0.000 0.430 57 P HA -0.077 nan 4.420 nan 0.000 0.218 57 P C 1.379 178.656 177.300 -0.038 0.000 1.149 57 P CA 1.148 64.219 63.100 -0.047 0.000 0.817 57 P CB 0.033 31.708 31.700 -0.041 0.000 0.785 58 V N 0.175 120.066 119.914 -0.039 0.000 2.358 58 V HA -0.188 3.925 4.120 -0.011 0.000 0.246 58 V C 2.622 178.735 176.094 0.031 0.000 1.047 58 V CA 1.341 63.628 62.300 -0.021 0.000 1.035 58 V CB -1.269 30.536 31.823 -0.029 0.000 0.658 58 V HN 0.027 nan 8.190 nan 0.000 0.452 59 L N -0.060 121.175 121.223 0.020 0.000 2.083 59 L HA -0.173 4.160 4.340 -0.011 0.000 0.209 59 L C 2.448 179.329 176.870 0.018 0.000 1.083 59 L CA 2.180 57.044 54.840 0.040 0.000 0.752 59 L CB -0.971 41.106 42.059 0.030 0.000 0.899 59 L HN 0.461 nan 8.230 nan 0.000 0.433 60 C N -0.354 118.943 119.300 -0.004 0.000 2.413 60 C HA -0.200 4.254 4.460 -0.011 0.000 0.277 60 C C 2.750 177.736 174.990 -0.006 0.000 1.228 60 C CA 1.246 60.257 59.018 -0.013 0.000 1.731 60 C CB -0.965 26.759 27.740 -0.026 0.000 2.042 60 C HN 0.611 nan 8.230 nan 0.000 0.468 61 I N 1.388 121.958 120.570 0.000 0.000 2.163 61 I HA -0.193 3.970 4.170 -0.011 0.000 0.243 61 I C 2.838 178.980 176.117 0.042 0.000 1.085 61 I CA 1.754 63.061 61.300 0.010 0.000 1.347 61 I CB -0.527 37.468 38.000 -0.008 0.000 1.044 61 I HN 0.444 nan 8.210 nan 0.000 0.408 62 A N 0.546 123.412 122.820 0.076 0.000 1.902 62 A HA -0.177 4.136 4.320 -0.011 0.000 0.217 62 A C 2.510 180.065 177.584 -0.048 0.000 1.181 62 A CA 1.928 54.008 52.037 0.071 0.000 0.623 62 A CB -0.847 18.206 19.000 0.090 0.000 0.818 62 A HN 0.445 nan 8.150 nan 0.000 0.443 63 A N -1.347 121.439 122.820 -0.056 0.000 1.930 63 A HA -0.147 4.167 4.320 -0.011 0.000 0.217 63 A C 2.357 179.900 177.584 -0.069 0.000 1.175 63 A CA 1.505 53.481 52.037 -0.101 0.000 0.627 63 A CB -1.344 17.619 19.000 -0.063 0.000 0.815 63 A HN 0.713 nan 8.150 nan 0.000 0.443 64 C N -0.018 119.263 119.300 -0.032 0.000 2.413 64 C HA -0.137 4.316 4.460 -0.011 0.000 0.277 64 C C 2.617 177.599 174.990 -0.015 0.000 1.228 64 C CA 1.653 60.661 59.018 -0.016 0.000 1.731 64 C CB -1.286 26.449 27.740 -0.009 0.000 2.042 64 C HN 0.706 nan 8.230 nan 0.000 0.468 65 E N -0.059 120.133 120.200 -0.012 0.000 2.110 65 E HA -0.228 4.115 4.350 -0.011 0.000 0.193 65 E C 1.943 178.521 176.600 -0.037 0.000 0.988 65 E CA 1.242 57.636 56.400 -0.009 0.000 0.804 65 E CB -0.382 29.328 29.700 0.018 0.000 0.745 65 E HN 0.598 nan 8.360 nan 0.000 0.458 66 L N 1.133 122.302 121.223 -0.091 0.000 2.081 66 L HA -0.150 4.183 4.340 -0.011 0.000 0.212 66 L C 2.202 179.061 176.870 -0.019 0.000 1.080 66 L CA 1.458 56.210 54.840 -0.147 0.000 0.754 66 L CB -0.224 41.619 42.059 -0.360 0.000 0.893 66 L HN 0.117 nan 8.230 nan 0.000 0.433 67 V N -3.119 116.803 119.914 0.014 0.000 3.633 67 V HA 0.499 4.612 4.120 -0.011 0.000 0.283 67 V C 1.451 177.577 176.094 0.054 0.000 1.305 67 V CA 0.405 62.758 62.300 0.089 0.000 1.153 67 V CB -0.677 31.201 31.823 0.092 0.000 0.950 67 V HN 0.601 nan 8.190 nan 0.000 0.432 68 G N -0.831 107.986 108.800 0.029 0.000 2.159 68 G HA2 -0.121 3.832 3.960 -0.011 0.000 0.227 68 G HA3 -0.121 3.832 3.960 -0.011 0.000 0.227 68 G C 0.594 175.501 174.900 0.010 0.000 0.986 68 G CA 0.032 45.143 45.100 0.018 0.000 0.651 68 G HN 1.301 nan 8.290 nan 0.000 0.523 69 G N -0.578 108.226 108.800 0.007 0.000 2.588 69 G HA2 0.606 4.559 3.960 -0.011 0.000 0.278 69 G HA3 0.606 4.559 3.960 -0.011 0.000 0.278 69 G C -0.195 174.706 174.900 0.003 0.000 1.307 69 G CA 0.067 45.169 45.100 0.003 0.000 1.016 69 G HN 0.458 nan 8.290 nan 0.000 0.503 70 E N -1.556 118.644 120.200 0.000 0.000 2.299 70 E HA 0.253 4.597 4.350 -0.011 0.000 0.265 70 E C 0.785 177.384 176.600 -0.001 0.000 0.911 70 E CA -0.726 55.675 56.400 0.002 0.000 0.789 70 E CB 2.581 32.281 29.700 -0.001 0.000 1.246 70 E HN 0.623 nan 8.360 nan 0.000 0.427 71 E N 1.059 121.259 120.200 0.000 0.000 2.114 71 E HA -0.284 4.059 4.350 -0.011 0.000 0.199 71 E C 1.493 178.085 176.600 -0.012 0.000 1.008 71 E CA 2.051 58.446 56.400 -0.008 0.000 0.810 71 E CB 0.049 29.739 29.700 -0.017 0.000 0.739 71 E HN 0.540 nan 8.360 nan 0.000 0.456 72 S N 0.504 116.197 115.700 -0.011 0.000 2.382 72 S HA -0.154 4.309 4.470 -0.011 0.000 0.228 72 S C 2.151 176.741 174.600 -0.017 0.000 1.027 72 S CA 1.024 59.217 58.200 -0.012 0.000 0.991 72 S CB -0.588 62.606 63.200 -0.010 0.000 0.823 72 S HN 0.333 nan 8.310 nan 0.000 0.469 73 L N 1.256 122.469 121.223 -0.017 0.000 2.046 73 L HA 0.032 4.365 4.340 -0.011 0.000 0.208 73 L C 2.009 178.861 176.870 -0.030 0.000 1.077 73 L CA 0.947 55.774 54.840 -0.023 0.000 0.747 73 L CB -0.984 41.065 42.059 -0.017 0.000 0.896 73 L HN 0.483 nan 8.230 nan 0.000 0.432 77 A N 0.678 123.461 122.820 -0.063 0.000 1.908 77 A HA 0.082 4.395 4.320 -0.011 0.000 0.218 77 A C 2.210 179.764 177.584 -0.050 0.000 1.181 77 A CA 2.733 54.730 52.037 -0.067 0.000 0.627 77 A CB -1.189 17.773 19.000 -0.063 0.000 0.818 77 A HN 0.329 nan 8.150 nan 0.000 0.445 78 A N -1.004 121.799 122.820 -0.029 0.000 1.877 78 A HA -0.173 4.140 4.320 -0.011 0.000 0.216 78 A C 2.321 179.893 177.584 -0.020 0.000 1.186 78 A CA 1.678 53.699 52.037 -0.027 0.000 0.620 78 A CB -1.327 17.659 19.000 -0.022 0.000 0.822 78 A HN 0.614 nan 8.150 nan 0.000 0.443 79 C N -0.967 118.339 119.300 0.009 0.000 2.413 79 C HA 0.022 4.475 4.460 -0.011 0.000 0.276 79 C C 3.312 178.289 174.990 -0.021 0.000 1.248 79 C CA 0.777 59.798 59.018 0.005 0.000 1.742 79 C CB -1.414 26.341 27.740 0.025 0.000 2.017 79 C HN 0.700 nan 8.230 nan 0.000 0.481 80 A N 1.028 123.829 122.820 -0.032 0.000 1.877 80 A HA -0.130 4.183 4.320 -0.011 0.000 0.216 80 A C 2.363 179.871 177.584 -0.126 0.000 1.186 80 A CA 2.432 54.398 52.037 -0.119 0.000 0.620 80 A CB -1.032 17.844 19.000 -0.208 0.000 0.822 80 A HN 0.694 nan 8.150 nan 0.000 0.443 81 V N -1.097 118.756 119.914 -0.102 0.000 2.407 81 V HA -0.116 3.997 4.120 -0.011 0.000 0.248 81 V C 1.236 177.315 176.094 -0.024 0.000 1.055 81 V CA 2.147 64.400 62.300 -0.078 0.000 1.049 81 V CB -0.950 30.829 31.823 -0.073 0.000 0.662 81 V HN 0.522 nan 8.190 nan 0.000 0.455 85 H N 2.169 121.212 119.070 -0.044 0.000 2.319 85 H HA -0.008 4.541 4.556 -0.012 0.000 0.299 85 H C 1.018 176.332 175.328 -0.023 0.000 1.092 85 H CA 2.335 58.364 56.048 -0.032 0.000 1.302 85 H CB -0.217 29.522 29.762 -0.038 0.000 1.373 85 H HN 0.137 nan 8.280 nan 0.000 0.497 89 L N 1.706 122.881 121.223 -0.080 0.000 2.072 89 L HA 0.223 4.556 4.340 -0.011 0.000 0.205 89 L C 2.448 179.344 176.870 0.044 0.000 1.079 89 L CA 1.568 56.381 54.840 -0.045 0.000 0.752 89 L CB -0.667 41.306 42.059 -0.143 0.000 0.906 89 L HN 0.317 nan 8.230 nan 0.000 0.436 90 I N -0.642 119.956 120.570 0.048 0.000 2.163 90 I HA -0.352 3.811 4.170 -0.011 0.000 0.243 90 I C 2.507 178.764 176.117 0.234 0.000 1.085 90 I CA 1.594 62.980 61.300 0.143 0.000 1.347 90 I CB -0.468 37.607 38.000 0.124 0.000 1.044 90 I HN 0.300 nan 8.210 nan 0.000 0.408 91 H N -0.685 118.405 119.070 0.032 0.000 2.395 91 H HA -0.175 4.374 4.556 -0.012 0.000 0.299 91 H C 1.800 177.136 175.328 0.013 0.000 1.070 91 H CA 1.201 57.261 56.048 0.019 0.000 1.356 91 H CB 0.074 29.849 29.762 0.022 0.000 1.401 91 H HN 0.321 nan 8.280 nan 0.000 0.524 92 D N 0.535 121.025 120.400 0.150 0.000 2.178 92 D HA -0.138 4.495 4.640 -0.011 0.000 0.201 92 D C 1.467 177.810 176.300 0.072 0.000 0.980 92 D CA 1.074 55.130 54.000 0.094 0.000 0.842 92 D CB -0.086 40.766 40.800 0.086 0.000 0.948 92 D HN 0.205 nan 8.370 nan 0.000 0.472 93 D N -0.419 120.039 120.400 0.096 0.000 2.312 93 D HA 0.000 4.634 4.640 -0.011 0.000 0.211 93 D C 0.516 176.823 176.300 0.012 0.000 0.964 93 D CA 0.097 54.175 54.000 0.129 0.000 0.877 93 D CB -0.084 40.855 40.800 0.233 0.000 0.924 93 D HN 0.322 nan 8.370 nan 0.000 0.515 94 L N 1.085 122.226 121.223 -0.137 0.000 2.499 94 L HA -0.019 4.314 4.340 -0.011 0.000 0.281 94 L C -1.008 175.685 176.870 -0.295 0.000 1.234 94 L CA -1.065 53.525 54.840 -0.417 0.000 0.839 94 L CB 0.083 41.992 42.059 -0.250 0.000 1.104 94 L HN -0.161 nan 8.230 nan 0.000 0.500 95 P HA -0.157 nan 4.420 nan 0.000 0.217 95 P C 0.507 177.758 177.300 -0.081 0.000 1.151 95 P CA 0.922 63.941 63.100 -0.135 0.000 0.849 95 P CB -0.114 31.523 31.700 -0.104 0.000 0.787 99 N N 2.063 120.780 118.700 0.028 0.000 2.671 99 N HA -0.153 4.580 4.740 -0.011 0.000 0.261 99 N C -1.606 173.969 175.510 0.109 0.000 1.053 99 N CA 0.659 53.738 53.050 0.049 0.000 0.732 99 N CB -0.832 37.674 38.487 0.031 0.000 0.887 99 N HN 0.136 nan 8.380 nan 0.000 0.546 100 D N 0.679 121.175 120.400 0.160 0.000 2.274 100 D HA 0.165 4.798 4.640 -0.011 0.000 0.239 100 D C 0.644 177.051 176.300 0.179 0.000 1.104 100 D CA -0.400 53.691 54.000 0.151 0.000 0.840 100 D CB 0.914 41.792 40.800 0.131 0.000 1.100 100 D HN 0.272 nan 8.370 nan 0.000 0.477 101 D N 1.307 121.766 120.400 0.098 0.000 2.249 101 D HA 0.048 4.681 4.640 -0.011 0.000 0.205 101 D C 0.563 176.868 176.300 0.009 0.000 0.962 101 D CA 0.625 54.641 54.000 0.027 0.000 0.860 101 D CB 1.074 41.888 40.800 0.025 0.000 0.955 101 D HN 0.305 nan 8.370 nan 0.000 0.505 102 L N 0.104 121.352 121.223 0.041 0.000 2.381 102 L HA 0.522 4.856 4.340 -0.011 0.000 0.268 102 L C -0.232 176.671 176.870 0.055 0.000 0.997 102 L CA -0.793 54.072 54.840 0.042 0.000 0.818 102 L CB 2.979 45.059 42.059 0.036 0.000 1.310 102 L HN -0.270 nan 8.230 nan 0.000 0.416 103 R N 1.750 122.282 120.500 0.053 0.000 2.604 103 R HA 0.456 4.789 4.340 -0.011 0.000 0.270 103 R C -0.517 175.803 176.300 0.032 0.000 1.052 103 R CA -0.624 55.505 56.100 0.050 0.000 0.902 103 R CB 1.507 31.840 30.300 0.056 0.000 1.233 103 R HN 0.642 nan 8.270 nan 0.000 0.455 104 R N 1.815 122.334 120.500 0.032 0.000 3.863 104 R HA -0.200 4.133 4.340 -0.011 0.000 0.313 104 R C 0.553 176.863 176.300 0.017 0.000 1.202 104 R CA 1.125 57.237 56.100 0.020 0.000 0.852 104 R CB -1.748 28.549 30.300 -0.005 0.000 1.292 104 R HN 1.137 nan 8.270 nan 0.000 0.519 105 G N 0.382 109.197 108.800 0.026 0.000 2.221 105 G HA2 -0.379 3.575 3.960 -0.011 0.000 0.265 105 G HA3 -0.379 3.575 3.960 -0.011 0.000 0.265 105 G C -0.118 174.795 174.900 0.022 0.000 1.041 105 G CA 0.908 46.023 45.100 0.023 0.000 0.807 105 G HN 0.471 nan 8.290 nan 0.000 0.502 106 K N -0.505 119.912 120.400 0.028 0.000 2.532 106 K HA 0.583 4.896 4.320 -0.011 0.000 0.265 106 K C -2.854 173.790 176.600 0.075 0.000 0.948 106 K CA -2.334 53.980 56.287 0.044 0.000 0.842 106 K CB 2.189 34.697 32.500 0.014 0.000 1.392 106 K HN -0.095 nan 8.250 nan 0.000 0.436 107 P HA -0.046 nan 4.420 nan 0.000 0.264 107 P C -0.739 176.652 177.300 0.151 0.000 1.183 107 P CA 0.086 63.233 63.100 0.078 0.000 0.763 107 P CB 0.450 32.176 31.700 0.042 0.000 0.807 108 T N -0.586 113.984 114.554 0.028 0.000 2.828 108 T HA 0.076 4.419 4.350 -0.011 0.000 0.290 108 T C 1.340 176.063 174.700 0.038 0.000 1.019 108 T CA -0.600 61.536 62.100 0.059 0.000 1.031 108 T CB 0.444 69.307 68.868 -0.007 0.000 1.001 108 T HN 0.326 nan 8.240 nan 0.000 0.531 109 N N 1.257 120.077 118.700 0.201 0.000 2.036 109 N HA -0.246 4.488 4.740 -0.011 0.000 0.195 109 N C 1.873 177.465 175.510 0.136 0.000 1.037 109 N CA 2.150 55.345 53.050 0.242 0.000 0.855 109 N CB -0.495 38.162 38.487 0.283 0.000 1.033 109 N HN 0.912 nan 8.380 nan 0.000 0.423 110 H N -0.293 118.843 119.070 0.111 0.000 2.457 110 H HA 0.054 4.605 4.556 -0.008 0.000 0.294 110 H C 1.189 176.532 175.328 0.025 0.000 1.064 110 H CA 0.687 56.778 56.048 0.072 0.000 1.330 110 H CB -0.090 29.704 29.762 0.054 0.000 1.395 110 H HN 0.073 nan 8.280 nan 0.000 0.541 111 K N 1.025 121.140 120.400 -0.476 0.000 2.211 111 K HA 0.027 4.341 4.320 -0.011 0.000 0.203 111 K C 2.259 178.719 176.600 -0.234 0.000 1.050 111 K CA 0.701 56.805 56.287 -0.304 0.000 0.945 111 K CB -0.034 32.271 32.500 -0.325 0.000 0.732 111 K HN 0.282 nan 8.250 nan 0.000 0.451 112 V N -0.746 118.984 119.914 -0.306 0.000 2.575 112 V HA -0.086 4.027 4.120 -0.011 0.000 0.242 112 V C 1.352 177.063 176.094 -0.639 0.000 1.045 112 V CA 1.126 63.090 62.300 -0.559 0.000 1.065 112 V CB -0.335 30.929 31.823 -0.932 0.000 0.717 112 V HN 0.109 nan 8.190 nan 0.000 0.467 113 Y N 0.334 120.539 120.300 -0.158 0.000 2.445 113 Y HA 0.587 5.130 4.550 -0.012 0.000 0.247 113 Y C 1.237 177.116 175.900 -0.034 0.000 1.129 113 Y CA 0.310 58.354 58.100 -0.093 0.000 1.251 113 Y CB 0.654 39.062 38.460 -0.087 0.000 1.176 113 Y HN 0.316 nan 8.280 nan 0.000 0.522 114 G N 0.781 109.643 108.800 0.103 0.000 2.663 114 G HA2 -0.202 3.751 3.960 -0.011 0.000 0.686 114 G HA3 -0.202 3.751 3.960 -0.011 0.000 0.686 114 G C 0.135 175.124 174.900 0.148 0.000 1.246 114 G CA -0.304 44.857 45.100 0.103 0.000 0.795 114 G HN 0.266 nan 8.290 nan 0.000 0.627 115 E N 0.173 120.446 120.200 0.122 0.000 2.106 115 E HA -0.117 4.226 4.350 -0.011 0.000 0.192 115 E C 2.211 178.838 176.600 0.044 0.000 0.984 115 E CA 1.626 58.074 56.400 0.080 0.000 0.806 115 E CB -0.038 29.664 29.700 0.003 0.000 0.750 115 E HN 0.707 nan 8.360 nan 0.000 0.458 116 D N 0.735 121.157 120.400 0.038 0.000 2.092 116 D HA -0.173 4.460 4.640 -0.011 0.000 0.193 116 D C 1.977 178.299 176.300 0.036 0.000 0.994 116 D CA 1.139 55.154 54.000 0.025 0.000 0.828 116 D CB -0.749 40.063 40.800 0.020 0.000 0.963 116 D HN 0.093 nan 8.370 nan 0.000 0.450 117 V N 1.115 121.064 119.914 0.057 0.000 2.407 117 V HA -0.157 3.956 4.120 -0.011 0.000 0.248 117 V C 2.804 178.924 176.094 0.043 0.000 1.055 117 V CA 1.696 64.022 62.300 0.044 0.000 1.049 117 V CB -1.004 30.862 31.823 0.073 0.000 0.662 117 V HN 0.428 nan 8.190 nan 0.000 0.455 118 A N 0.031 122.909 122.820 0.096 0.000 1.877 118 A HA -0.166 4.147 4.320 -0.011 0.000 0.216 118 A C 2.405 180.075 177.584 0.143 0.000 1.186 118 A CA 2.148 54.262 52.037 0.129 0.000 0.620 118 A CB -0.743 18.377 19.000 0.200 0.000 0.822 118 A HN 0.330 nan 8.150 nan 0.000 0.443 119 V N 0.149 120.112 119.914 0.082 0.000 2.287 119 V HA -0.286 3.828 4.120 -0.011 0.000 0.248 119 V C 2.589 178.802 176.094 0.198 0.000 1.053 119 V CA 2.077 64.423 62.300 0.076 0.000 1.027 119 V CB -0.840 30.929 31.823 -0.090 0.000 0.646 119 V HN 0.561 nan 8.190 nan 0.000 0.447 120 L N -0.031 121.244 121.223 0.087 0.000 2.017 120 L HA -0.149 4.184 4.340 -0.011 0.000 0.208 120 L C 2.765 179.654 176.870 0.030 0.000 1.073 120 L CA 1.585 56.455 54.840 0.051 0.000 0.745 120 L CB -0.842 41.223 42.059 0.010 0.000 0.894 120 L HN 0.357 nan 8.230 nan 0.000 0.432 121 A N 0.352 123.178 122.820 0.009 0.000 1.908 121 A HA -0.164 4.149 4.320 -0.011 0.000 0.218 121 A C 2.398 179.975 177.584 -0.012 0.000 1.181 121 A CA 1.884 53.898 52.037 -0.039 0.000 0.627 121 A CB -1.334 17.622 19.000 -0.073 0.000 0.818 121 A HN 0.459 nan 8.150 nan 0.000 0.445 122 G N -0.261 108.565 108.800 0.043 0.000 2.421 122 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.216 122 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.216 122 G C 1.145 175.988 174.900 -0.094 0.000 1.171 122 G CA 1.239 46.268 45.100 -0.118 0.000 0.775 122 G HN 0.457 nan 8.290 nan 0.000 0.543 123 D N 0.995 121.433 120.400 0.062 0.000 2.123 123 D HA -0.050 4.583 4.640 -0.011 0.000 0.196 123 D C 2.776 179.105 176.300 0.048 0.000 0.992 123 D CA 1.352 55.395 54.000 0.072 0.000 0.833 123 D CB -0.430 40.433 40.800 0.105 0.000 0.954 123 D HN 0.322 nan 8.370 nan 0.000 0.455 124 A N 0.123 122.955 122.820 0.020 0.000 1.968 124 A HA -0.021 4.292 4.320 -0.011 0.000 0.217 124 A C 2.332 179.946 177.584 0.050 0.000 1.169 124 A CA 0.564 52.607 52.037 0.009 0.000 0.638 124 A CB -0.560 18.390 19.000 -0.084 0.000 0.812 124 A HN 0.184 nan 8.150 nan 0.000 0.446 125 L N -0.993 120.243 121.223 0.021 0.000 2.093 125 L HA -0.126 4.208 4.340 -0.011 0.000 0.208 125 L C 2.476 179.394 176.870 0.080 0.000 1.085 125 L CA 0.768 55.640 54.840 0.054 0.000 0.755 125 L CB -0.371 41.686 42.059 -0.003 0.000 0.904 125 L HN 0.443 nan 8.230 nan 0.000 0.435 126 L N -0.222 121.036 121.223 0.059 0.000 1.994 126 L HA -0.210 4.124 4.340 -0.011 0.000 0.208 126 L C 2.811 179.826 176.870 0.240 0.000 1.071 126 L CA 2.330 57.239 54.840 0.115 0.000 0.745 126 L CB -0.724 41.392 42.059 0.095 0.000 0.892 126 L HN 0.388 nan 8.230 nan 0.000 0.431 127 S N -1.500 114.330 115.700 0.218 0.000 2.368 127 S HA -0.248 4.215 4.470 -0.011 0.000 0.224 127 S C 2.164 176.938 174.600 0.290 0.000 1.029 127 S CA 1.348 59.703 58.200 0.259 0.000 0.988 127 S CB -1.394 61.908 63.200 0.171 0.000 0.838 127 S HN 0.469 nan 8.310 nan 0.000 0.462 128 F N 2.537 122.540 119.950 0.088 0.000 2.325 128 F HA 0.151 4.671 4.527 -0.012 0.000 0.299 128 F C 2.548 178.391 175.800 0.072 0.000 1.090 128 F CA 0.499 58.541 58.000 0.070 0.000 1.392 128 F CB -0.477 38.532 39.000 0.016 0.000 1.053 128 F HN 0.307 nan 8.300 nan 0.000 0.521 129 A N 0.538 123.347 122.820 -0.018 0.000 1.903 129 A HA -0.264 4.049 4.320 -0.011 0.000 0.219 129 A C 1.942 179.349 177.584 -0.295 0.000 1.191 129 A CA 2.150 54.064 52.037 -0.205 0.000 0.638 129 A CB -1.482 17.360 19.000 -0.265 0.000 0.823 129 A HN 0.438 nan 8.150 nan 0.000 0.451 130 F N -0.479 119.434 119.950 -0.061 0.000 2.206 130 F HA -0.039 4.480 4.527 -0.013 0.000 0.298 130 F C 2.345 178.087 175.800 -0.098 0.000 1.090 130 F CA 1.462 59.427 58.000 -0.059 0.000 1.323 130 F CB -0.311 38.677 39.000 -0.021 0.000 1.028 130 F HN 0.393 nan 8.300 nan 0.000 0.492 131 E N -0.693 119.526 120.200 0.031 0.000 2.077 131 E HA -0.288 4.055 4.350 -0.011 0.000 0.193 131 E C 2.077 178.563 176.600 -0.190 0.000 0.989 131 E CA 1.399 57.773 56.400 -0.044 0.000 0.800 131 E CB -0.150 29.567 29.700 0.029 0.000 0.746 131 E HN 0.459 nan 8.360 nan 0.000 0.452 132 H N -0.141 118.600 119.070 -0.549 0.000 2.363 132 H HA -0.083 4.466 4.556 -0.012 0.000 0.301 132 H C 1.936 177.111 175.328 -0.254 0.000 1.074 132 H CA 1.516 57.254 56.048 -0.518 0.000 1.354 132 H CB -0.124 29.188 29.762 -0.751 0.000 1.397 132 H HN 0.215 nan 8.280 nan 0.000 0.516 133 L N 0.267 121.347 121.223 -0.239 0.000 2.017 133 L HA -0.018 4.315 4.340 -0.011 0.000 0.208 133 L C 2.364 179.145 176.870 -0.149 0.000 1.073 133 L CA 2.045 56.765 54.840 -0.200 0.000 0.745 133 L CB -1.188 40.778 42.059 -0.155 0.000 0.894 133 L HN 0.331 nan 8.230 nan 0.000 0.432 134 A N -1.586 121.182 122.820 -0.086 0.000 1.898 134 A HA -0.120 4.193 4.320 -0.011 0.000 0.216 134 A C 2.321 179.859 177.584 -0.075 0.000 1.181 134 A CA 1.934 53.944 52.037 -0.045 0.000 0.620 134 A CB -0.733 18.274 19.000 0.012 0.000 0.819 134 A HN 0.535 nan 8.150 nan 0.000 0.442 135 S N -0.962 114.674 115.700 -0.107 0.000 2.456 135 S HA 0.301 4.764 4.470 -0.011 0.000 0.224 135 S C 1.928 176.454 174.600 -0.124 0.000 1.035 135 S CA 0.610 58.760 58.200 -0.082 0.000 0.940 135 S CB 0.113 63.291 63.200 -0.037 0.000 0.799 135 S HN 0.727 nan 8.310 nan 0.000 0.508 136 A N 1.147 123.813 122.820 -0.257 0.000 2.220 136 A HA 0.281 4.594 4.320 -0.011 0.000 0.211 136 A C 0.941 178.389 177.584 -0.227 0.000 1.176 136 A CA 0.116 51.979 52.037 -0.291 0.000 0.834 136 A CB -0.241 18.390 19.000 -0.615 0.000 0.868 136 A HN 0.317 nan 8.150 nan 0.000 0.488 137 T N 1.695 116.127 114.554 -0.203 0.000 2.853 137 T HA 0.235 4.579 4.350 -0.011 0.000 0.298 137 T C 0.571 175.222 174.700 -0.082 0.000 0.978 137 T CA 0.421 62.441 62.100 -0.132 0.000 1.152 137 T CB 0.575 69.378 68.868 -0.108 0.000 0.914 137 T HN 0.400 nan 8.240 nan 0.000 0.539 138 S N 2.655 118.318 115.700 -0.062 0.000 2.571 138 S HA -0.056 4.407 4.470 -0.011 0.000 0.298 138 S C 1.639 176.219 174.600 -0.032 0.000 1.280 138 S CA -0.039 58.137 58.200 -0.040 0.000 1.052 138 S CB 0.189 63.371 63.200 -0.030 0.000 0.799 138 S HN 0.841 nan 8.310 nan 0.000 0.501 139 S N 2.699 118.384 115.700 -0.024 0.000 2.603 139 S HA -0.037 4.426 4.470 -0.011 0.000 0.229 139 S C 1.409 176.001 174.600 -0.014 0.000 0.972 139 S CA 0.807 58.996 58.200 -0.018 0.000 0.935 139 S CB -0.288 62.904 63.200 -0.014 0.000 0.769 139 S HN 0.885 nan 8.310 nan 0.000 0.536 140 E N 0.978 121.169 120.200 -0.015 0.000 2.204 140 E HA -0.025 4.319 4.350 -0.011 0.000 0.194 140 E C -0.273 176.320 176.600 -0.011 0.000 0.989 140 E CA 0.356 56.749 56.400 -0.011 0.000 0.824 140 E CB 0.118 29.811 29.700 -0.011 0.000 0.756 140 E HN 0.415 nan 8.360 nan 0.000 0.477 141 V N 2.422 122.326 119.914 -0.015 0.000 2.555 141 V HA -0.002 4.111 4.120 -0.011 0.000 0.286 141 V C 0.359 176.446 176.094 -0.012 0.000 1.044 141 V CA -0.112 62.180 62.300 -0.014 0.000 1.026 141 V CB 1.195 33.006 31.823 -0.020 0.000 0.981 141 V HN 0.250 nan 8.190 nan 0.000 0.480 142 S N 5.877 121.572 115.700 -0.008 0.000 2.549 142 S HA 0.204 4.667 4.470 -0.011 0.000 0.283 142 S C -1.530 173.066 174.600 -0.006 0.000 1.320 142 S CA -0.869 57.328 58.200 -0.006 0.000 1.058 142 S CB 1.000 64.198 63.200 -0.003 0.000 0.882 142 S HN 0.591 nan 8.310 nan 0.000 0.498 143 P HA -0.084 nan 4.420 nan 0.000 0.218 143 P C 1.560 178.860 177.300 -0.000 0.000 1.148 143 P CA 1.755 64.853 63.100 -0.004 0.000 0.822 143 P CB -0.232 31.467 31.700 -0.003 0.000 0.784 144 A N -0.060 122.760 122.820 0.001 0.000 1.940 144 A HA -0.237 4.076 4.320 -0.011 0.000 0.219 144 A C 2.314 179.901 177.584 0.005 0.000 1.176 144 A CA 1.609 53.648 52.037 0.004 0.000 0.631 144 A CB -1.063 17.939 19.000 0.003 0.000 0.814 144 A HN 0.097 nan 8.150 nan 0.000 0.446 145 R N -0.962 119.540 120.500 0.003 0.000 2.090 145 R HA -0.028 4.305 4.340 -0.011 0.000 0.228 145 R C 2.017 178.319 176.300 0.003 0.000 1.110 145 R CA 1.302 57.404 56.100 0.003 0.000 0.973 145 R CB -0.356 29.944 30.300 0.000 0.000 0.869 145 R HN 0.408 nan 8.270 nan 0.000 0.440 146 V N 0.334 120.248 119.914 -0.000 0.000 2.358 146 V HA -0.193 3.920 4.120 -0.011 0.000 0.246 146 V C 2.297 178.401 176.094 0.016 0.000 1.047 146 V CA 1.404 63.704 62.300 -0.000 0.000 1.035 146 V CB -0.275 31.542 31.823 -0.010 0.000 0.658 146 V HN 0.106 nan 8.190 nan 0.000 0.452 147 V N 0.170 120.093 119.914 0.017 0.000 2.287 147 V HA -0.322 3.791 4.120 -0.011 0.000 0.248 147 V C 2.593 178.706 176.094 0.032 0.000 1.053 147 V CA 2.585 64.899 62.300 0.024 0.000 1.027 147 V CB -0.796 31.036 31.823 0.015 0.000 0.646 147 V HN 0.499 nan 8.190 nan 0.000 0.447 148 R N 0.029 120.544 120.500 0.024 0.000 2.091 148 R HA -0.196 4.137 4.340 -0.011 0.000 0.238 148 R C 2.340 178.661 176.300 0.035 0.000 1.136 148 R CA 1.742 57.858 56.100 0.026 0.000 0.959 148 R CB -0.501 29.811 30.300 0.019 0.000 0.856 148 R HN 0.499 nan 8.270 nan 0.000 0.437 149 A N 0.265 123.103 122.820 0.029 0.000 1.883 149 A HA -0.151 4.162 4.320 -0.011 0.000 0.217 149 A C 2.287 179.909 177.584 0.064 0.000 1.186 149 A CA 1.855 53.908 52.037 0.027 0.000 0.624 149 A CB -0.719 18.283 19.000 0.003 0.000 0.822 149 A HN 0.245 nan 8.150 nan 0.000 0.444 150 V N -0.188 119.784 119.914 0.098 0.000 2.332 150 V HA -0.202 3.911 4.120 -0.011 0.000 0.248 150 V C 2.792 179.015 176.094 0.215 0.000 1.055 150 V CA 2.099 64.529 62.300 0.216 0.000 1.038 150 V CB -1.422 30.518 31.823 0.195 0.000 0.651 150 V HN 0.636 nan 8.190 nan 0.000 0.450 151 G N -0.963 107.903 108.800 0.111 0.000 2.402 151 G HA2 -0.174 3.779 3.960 -0.011 0.000 0.216 151 G HA3 -0.174 3.779 3.960 -0.011 0.000 0.216 151 G C 1.508 176.460 174.900 0.087 0.000 1.162 151 G CA 0.467 45.616 45.100 0.082 0.000 0.777 151 G HN 0.458 nan 8.290 nan 0.000 0.539 152 E N 0.019 120.263 120.200 0.074 0.000 2.051 152 E HA -0.096 4.248 4.350 -0.011 0.000 0.192 152 E C 2.507 179.151 176.600 0.073 0.000 0.991 152 E CA 0.664 57.098 56.400 0.058 0.000 0.799 152 E CB -0.370 29.352 29.700 0.037 0.000 0.748 152 E HN 0.344 nan 8.360 nan 0.000 0.449 153 L N 1.066 122.346 121.223 0.094 0.000 1.994 153 L HA -0.128 4.205 4.340 -0.011 0.000 0.208 153 L C 2.271 179.263 176.870 0.205 0.000 1.071 153 L CA 2.217 57.112 54.840 0.091 0.000 0.745 153 L CB -0.906 41.147 42.059 -0.010 0.000 0.892 153 L HN 0.041 nan 8.230 nan 0.000 0.431 154 A N -0.751 122.273 122.820 0.341 0.000 1.908 154 A HA -0.286 4.027 4.320 -0.011 0.000 0.218 154 A C 2.462 180.132 177.584 0.144 0.000 1.181 154 A CA 2.091 54.301 52.037 0.289 0.000 0.627 154 A CB -0.631 18.433 19.000 0.107 0.000 0.818 154 A HN 0.522 nan 8.150 nan 0.000 0.445 155 K N -0.380 120.081 120.400 0.103 0.000 2.057 155 K HA -0.010 4.303 4.320 -0.011 0.000 0.206 155 K C 2.113 178.753 176.600 0.068 0.000 1.050 155 K CA 1.131 57.461 56.287 0.071 0.000 0.935 155 K CB -0.340 32.193 32.500 0.054 0.000 0.715 155 K HN 0.335 nan 8.250 nan 0.000 0.439 156 A N 1.725 124.582 122.820 0.062 0.000 1.978 156 A HA -0.123 4.190 4.320 -0.011 0.000 0.220 156 A C 2.040 179.657 177.584 0.054 0.000 1.170 156 A CA 1.660 53.720 52.037 0.037 0.000 0.636 156 A CB -0.724 18.288 19.000 0.020 0.000 0.810 156 A HN 0.627 nan 8.150 nan 0.000 0.448 157 I N -3.850 116.771 120.570 0.085 0.000 3.783 157 I HA 0.328 4.491 4.170 -0.011 0.000 0.310 157 I C 1.187 177.365 176.117 0.101 0.000 1.274 157 I CA 0.478 61.835 61.300 0.095 0.000 1.294 157 I CB -0.294 37.772 38.000 0.109 0.000 1.051 157 I HN 0.131 nan 8.210 nan 0.000 0.435 158 G N 1.553 110.411 108.800 0.097 0.000 2.714 158 G HA2 0.171 4.124 3.960 -0.011 0.000 0.197 158 G HA3 0.171 4.124 3.960 -0.011 0.000 0.197 158 G C 1.005 175.962 174.900 0.096 0.000 1.449 158 G CA 0.669 45.822 45.100 0.088 0.000 1.065 158 G HN 0.302 nan 8.290 nan 0.000 0.575 159 T N -2.511 112.094 114.554 0.084 0.000 3.072 159 T HA -0.001 4.342 4.350 -0.011 0.000 0.266 159 T C 1.654 176.423 174.700 0.115 0.000 1.127 159 T CA 1.717 63.871 62.100 0.089 0.000 1.107 159 T CB 0.111 69.019 68.868 0.066 0.000 0.910 159 T HN 0.559 nan 8.240 nan 0.000 0.513 160 E N 0.736 121.009 120.200 0.122 0.000 2.340 160 E HA 0.243 4.587 4.350 -0.011 0.000 0.194 160 E C 1.497 178.237 176.600 0.234 0.000 0.996 160 E CA 0.430 56.924 56.400 0.157 0.000 0.869 160 E CB -0.093 29.673 29.700 0.111 0.000 0.835 160 E HN 0.620 nan 8.360 nan 0.000 0.493 161 G N 0.597 109.513 108.800 0.194 0.000 3.306 161 G HA2 0.056 4.009 3.960 -0.011 0.000 0.202 161 G HA3 0.056 4.009 3.960 -0.011 0.000 0.202 161 G C 0.753 175.797 174.900 0.240 0.000 1.673 161 G CA 0.004 45.210 45.100 0.175 0.000 0.776 161 G HN 0.155 nan 8.290 nan 0.000 0.740 162 L N 0.829 122.130 121.223 0.130 0.000 1.990 162 L HA -0.080 4.253 4.340 -0.011 0.000 0.213 162 L C 2.913 179.865 176.870 0.138 0.000 1.072 162 L CA 1.923 56.839 54.840 0.126 0.000 0.755 162 L CB -0.730 41.387 42.059 0.096 0.000 0.889 162 L HN 0.133 nan 8.230 nan 0.000 0.432 163 V N 0.086 120.074 119.914 0.123 0.000 2.407 163 V HA -0.296 3.817 4.120 -0.011 0.000 0.248 163 V C 2.821 178.982 176.094 0.112 0.000 1.055 163 V CA 1.504 63.869 62.300 0.109 0.000 1.049 163 V CB -1.442 30.438 31.823 0.094 0.000 0.662 163 V HN 0.643 nan 8.190 nan 0.000 0.455 164 A N 0.672 123.567 122.820 0.125 0.000 1.908 164 A HA -0.159 4.155 4.320 -0.011 0.000 0.218 164 A C 2.438 180.112 177.584 0.151 0.000 1.181 164 A CA 2.126 54.232 52.037 0.114 0.000 0.627 164 A CB -1.237 17.814 19.000 0.085 0.000 0.818 164 A HN 0.534 nan 8.150 nan 0.000 0.445 165 G N -1.214 107.664 108.800 0.131 0.000 2.418 165 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.217 165 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.217 165 G C 1.620 176.617 174.900 0.162 0.000 1.158 165 G CA 1.299 46.505 45.100 0.177 0.000 0.771 165 G HN 0.553 nan 8.290 nan 0.000 0.545 166 Q N 0.501 120.378 119.800 0.129 0.000 2.079 166 Q HA -0.086 4.247 4.340 -0.011 0.000 0.200 166 Q C 2.718 178.769 176.000 0.085 0.000 0.974 166 Q CA 1.955 57.820 55.803 0.103 0.000 0.840 166 Q CB -0.428 28.367 28.738 0.095 0.000 0.898 166 Q HN 0.457 nan 8.270 nan 0.000 0.430 167 V N -2.750 117.212 119.914 0.081 0.000 2.515 167 V HA -0.081 4.032 4.120 -0.011 0.000 0.250 167 V C 1.963 178.084 176.094 0.044 0.000 1.058 167 V CA 1.601 63.933 62.300 0.053 0.000 1.064 167 V CB -0.674 31.174 31.823 0.041 0.000 0.675 167 V HN 0.181 nan 8.190 nan 0.000 0.461 168 V N 0.786 120.743 119.914 0.071 0.000 2.719 168 V HA -0.013 4.100 4.120 -0.011 0.000 0.252 168 V C 1.491 177.636 176.094 0.084 0.000 1.065 168 V CA 1.664 63.997 62.300 0.055 0.000 1.086 168 V CB -0.723 31.123 31.823 0.038 0.000 0.700 168 V HN 0.587 nan 8.190 nan 0.000 0.467 169 D N 0.819 121.273 120.400 0.091 0.000 2.600 169 D HA 0.083 4.716 4.640 -0.011 0.000 0.226 169 D C 0.965 177.289 176.300 0.040 0.000 1.119 169 D CA 0.211 54.253 54.000 0.070 0.000 1.051 169 D CB -0.270 40.576 40.800 0.076 0.000 1.106 169 D HN 0.596 nan 8.370 nan 0.000 0.491 170 I N -1.291 119.292 120.570 0.021 0.000 4.403 170 I HA 0.213 4.376 4.170 -0.011 0.000 0.331 170 I C 0.267 176.372 176.117 -0.020 0.000 1.327 170 I CA -0.292 61.010 61.300 0.002 0.000 1.175 170 I CB -0.173 37.827 38.000 -0.000 0.000 1.165 170 I HN 0.208 nan 8.210 nan 0.000 0.413 176 D N 3.005 123.374 120.400 -0.052 0.000 2.402 176 D HA 0.232 4.865 4.640 -0.011 0.000 0.235 176 D C 0.810 177.085 176.300 -0.041 0.000 1.226 176 D CA -0.164 53.814 54.000 -0.037 0.000 0.918 176 D CB 1.121 41.908 40.800 -0.021 0.000 1.043 176 D HN 0.334 nan 8.370 nan 0.000 0.506 177 L N 3.545 124.738 121.223 -0.051 0.000 2.275 177 L HA -0.093 4.240 4.340 -0.011 0.000 0.215 177 L C 2.087 178.942 176.870 -0.026 0.000 1.119 177 L CA 0.753 55.562 54.840 -0.052 0.000 0.790 177 L CB -0.474 41.551 42.059 -0.058 0.000 0.919 177 L HN 0.308 nan 8.230 nan 0.000 0.443 178 N N -0.453 118.235 118.700 -0.020 0.000 2.354 178 N HA -0.132 4.601 4.740 -0.011 0.000 0.179 178 N C 1.710 177.218 175.510 -0.004 0.000 1.021 178 N CA 0.763 53.806 53.050 -0.011 0.000 0.887 178 N CB -0.172 38.308 38.487 -0.011 0.000 0.974 178 N HN 0.344 nan 8.380 nan 0.000 0.437 179 N N 0.358 119.057 118.700 -0.001 0.000 2.220 179 N HA -0.071 4.662 4.740 -0.011 0.000 0.182 179 N C 1.247 176.772 175.510 0.026 0.000 1.023 179 N CA 1.039 54.094 53.050 0.008 0.000 0.856 179 N CB 0.254 38.744 38.487 0.006 0.000 0.997 179 N HN 0.087 nan 8.380 nan 0.000 0.429 180 V N -3.131 116.809 119.914 0.044 0.000 3.380 180 V HA 0.575 4.688 4.120 -0.011 0.000 0.307 180 V C 1.604 177.807 176.094 0.182 0.000 1.434 180 V CA 0.366 62.741 62.300 0.124 0.000 1.075 180 V CB 0.170 32.112 31.823 0.198 0.000 0.954 180 V HN 0.126 nan 8.190 nan 0.000 0.444 181 G N 0.960 109.797 108.800 0.061 0.000 2.394 181 G HA2 -0.124 3.829 3.960 -0.011 0.000 0.214 181 G HA3 -0.124 3.829 3.960 -0.011 0.000 0.214 181 G C 1.214 176.136 174.900 0.037 0.000 1.176 181 G CA 1.178 46.291 45.100 0.023 0.000 0.786 181 G HN 0.413 nan 8.290 nan 0.000 0.533 182 L N 0.480 121.717 121.223 0.023 0.000 2.056 182 L HA 0.073 4.406 4.340 -0.011 0.000 0.207 182 L C 2.672 179.576 176.870 0.057 0.000 1.078 182 L CA 1.873 56.721 54.840 0.012 0.000 0.749 182 L CB -0.504 41.556 42.059 0.002 0.000 0.901 182 L HN 0.342 nan 8.230 nan 0.000 0.433 183 E N -1.398 118.842 120.200 0.067 0.000 2.038 183 E HA -0.294 4.049 4.350 -0.011 0.000 0.195 183 E C 2.128 178.773 176.600 0.074 0.000 1.000 183 E CA 1.712 58.148 56.400 0.060 0.000 0.803 183 E CB -0.075 29.629 29.700 0.007 0.000 0.750 183 E HN 0.602 nan 8.360 nan 0.000 0.448 184 H N -0.263 118.819 119.070 0.019 0.000 2.352 184 H HA -0.162 4.382 4.556 -0.020 0.000 0.299 184 H C 1.906 177.256 175.328 0.036 0.000 1.097 184 H CA 1.561 57.620 56.048 0.019 0.000 1.311 184 H CB -0.125 29.613 29.762 -0.041 0.000 1.377 184 H HN 0.131 nan 8.280 nan 0.000 0.504 185 L N 0.846 122.124 121.223 0.092 0.000 2.017 185 L HA -0.169 4.164 4.340 -0.011 0.000 0.208 185 L C 1.778 178.668 176.870 0.034 0.000 1.073 185 L CA 1.773 56.573 54.840 -0.066 0.000 0.745 185 L CB -0.288 41.649 42.059 -0.202 0.000 0.894 185 L HN 0.046 nan 8.230 nan 0.000 0.432 186 K N -0.781 119.722 120.400 0.172 0.000 2.057 186 K HA -0.212 4.101 4.320 -0.011 0.000 0.207 186 K C 2.186 178.935 176.600 0.249 0.000 1.049 186 K CA 1.803 58.260 56.287 0.284 0.000 0.931 186 K CB -1.117 31.536 32.500 0.255 0.000 0.714 186 K HN 0.341 nan 8.250 nan 0.000 0.440 187 F N 2.069 122.083 119.950 0.108 0.000 2.065 187 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 187 F C 2.169 178.088 175.800 0.198 0.000 1.112 187 F CA 1.390 59.478 58.000 0.147 0.000 1.212 187 F CB -0.269 38.724 39.000 -0.011 0.000 0.975 187 F HN -0.128 nan 8.300 nan 0.000 0.476 188 I N -0.688 120.029 120.570 0.245 0.000 2.179 188 I HA -0.345 3.818 4.170 -0.011 0.000 0.242 188 I C 2.462 178.614 176.117 0.059 0.000 1.088 188 I CA 1.316 62.683 61.300 0.111 0.000 1.357 188 I CB -0.761 37.231 38.000 -0.013 0.000 1.051 188 I HN 0.206 nan 8.210 nan 0.000 0.409 189 H N 0.665 119.828 119.070 0.155 0.000 2.357 189 H HA -0.057 4.495 4.556 -0.006 0.000 0.301 189 H C 2.409 177.776 175.328 0.066 0.000 1.082 189 H CA 1.250 57.384 56.048 0.143 0.000 1.342 189 H CB -0.467 29.428 29.762 0.222 0.000 1.389 189 H HN 0.293 nan 8.280 nan 0.000 0.511 190 L N -0.055 121.247 121.223 0.133 0.000 2.079 190 L HA -0.221 4.112 4.340 -0.011 0.000 0.210 190 L C 2.556 179.279 176.870 -0.245 0.000 1.081 190 L CA 1.320 56.117 54.840 -0.071 0.000 0.752 190 L CB -0.379 41.592 42.059 -0.147 0.000 0.896 190 L HN 0.417 nan 8.230 nan 0.000 0.433 191 H N -0.472 118.479 119.070 -0.198 0.000 2.399 191 H HA -0.004 4.549 4.556 -0.004 0.000 0.300 191 H C 1.855 177.154 175.328 -0.048 0.000 1.048 191 H CA 0.958 56.889 56.048 -0.194 0.000 1.370 191 H CB 0.369 29.909 29.762 -0.370 0.000 1.428 191 H HN 0.285 nan 8.280 nan 0.000 0.534 192 K N -0.176 120.296 120.400 0.121 0.000 2.356 192 K HA 0.058 4.371 4.320 -0.011 0.000 0.195 192 K C 1.228 177.899 176.600 0.118 0.000 1.037 192 K CA 0.590 56.955 56.287 0.130 0.000 1.014 192 K CB 0.732 33.325 32.500 0.155 0.000 0.815 192 K HN 0.083 nan 8.250 nan 0.000 0.507 193 T N -0.272 114.347 114.554 0.108 0.000 3.182 193 T HA 0.123 4.466 4.350 -0.011 0.000 0.244 193 T C 1.842 176.535 174.700 -0.011 0.000 0.981 193 T CA 0.415 62.553 62.100 0.064 0.000 1.182 193 T CB 0.086 69.029 68.868 0.125 0.000 1.043 193 T HN 0.124 nan 8.240 nan 0.000 0.424 194 A N 1.673 124.481 122.820 -0.020 0.000 1.930 194 A HA 0.298 4.611 4.320 -0.011 0.000 0.217 194 A C 2.519 180.051 177.584 -0.086 0.000 1.175 194 A CA 1.832 53.828 52.037 -0.067 0.000 0.627 194 A CB -1.056 17.899 19.000 -0.074 0.000 0.815 194 A HN 0.485 nan 8.150 nan 0.000 0.443 195 A N -0.497 122.262 122.820 -0.102 0.000 1.883 195 A HA -0.104 4.209 4.320 -0.011 0.000 0.217 195 A C 2.097 179.647 177.584 -0.056 0.000 1.186 195 A CA 1.882 53.859 52.037 -0.099 0.000 0.624 195 A CB -0.556 18.379 19.000 -0.107 0.000 0.822 195 A HN 0.676 nan 8.150 nan 0.000 0.444 196 L N -0.935 120.263 121.223 -0.043 0.000 2.313 196 L HA 0.147 4.480 4.340 -0.011 0.000 0.214 196 L C 2.077 178.906 176.870 -0.067 0.000 1.119 196 L CA 1.099 55.914 54.840 -0.041 0.000 0.809 196 L CB -0.334 41.710 42.059 -0.025 0.000 0.933 196 L HN 0.373 nan 8.230 nan 0.000 0.449 197 L N -0.999 120.173 121.223 -0.084 0.000 2.109 197 L HA -0.138 4.195 4.340 -0.011 0.000 0.207 197 L C 2.377 179.214 176.870 -0.055 0.000 1.086 197 L CA 0.979 55.765 54.840 -0.090 0.000 0.760 197 L CB -0.253 41.737 42.059 -0.115 0.000 0.910 197 L HN 0.297 nan 8.230 nan 0.000 0.437 198 E N 0.058 120.227 120.200 -0.051 0.000 2.058 198 E HA -0.254 4.089 4.350 -0.011 0.000 0.194 198 E C 2.268 178.859 176.600 -0.016 0.000 0.997 198 E CA 1.259 57.642 56.400 -0.028 0.000 0.801 198 E CB -0.186 29.492 29.700 -0.038 0.000 0.746 198 E HN 0.508 nan 8.360 nan 0.000 0.450 199 A N 1.045 123.851 122.820 -0.024 0.000 1.902 199 A HA -0.210 4.103 4.320 -0.011 0.000 0.217 199 A C 2.341 179.910 177.584 -0.025 0.000 1.181 199 A CA 1.806 53.832 52.037 -0.019 0.000 0.623 199 A CB -0.507 18.481 19.000 -0.020 0.000 0.818 199 A HN 0.159 nan 8.150 nan 0.000 0.443 200 S N 0.273 115.952 115.700 -0.035 0.000 2.353 200 S HA -0.117 4.347 4.470 -0.011 0.000 0.222 200 S C 2.309 176.899 174.600 -0.016 0.000 1.035 200 S CA 1.432 59.611 58.200 -0.035 0.000 1.025 200 S CB -0.621 62.551 63.200 -0.047 0.000 0.902 200 S HN 0.836 nan 8.310 nan 0.000 0.440 201 A N 1.039 123.859 122.820 0.001 0.000 1.898 201 A HA 0.003 4.317 4.320 -0.011 0.000 0.216 201 A C 2.372 179.962 177.584 0.011 0.000 1.181 201 A CA 1.363 53.411 52.037 0.019 0.000 0.620 201 A CB -0.852 18.189 19.000 0.067 0.000 0.819 201 A HN 0.338 nan 8.150 nan 0.000 0.442 202 V N -0.437 119.484 119.914 0.013 0.000 2.358 202 V HA -0.199 3.914 4.120 -0.011 0.000 0.246 202 V C 2.496 178.594 176.094 0.007 0.000 1.047 202 V CA 1.775 64.084 62.300 0.016 0.000 1.035 202 V CB -0.655 31.178 31.823 0.016 0.000 0.658 202 V HN 0.475 nan 8.190 nan 0.000 0.452 203 L N 0.832 122.052 121.223 -0.005 0.000 2.056 203 L HA -0.021 4.312 4.340 -0.011 0.000 0.207 203 L C 2.553 179.415 176.870 -0.013 0.000 1.078 203 L CA 2.257 57.090 54.840 -0.013 0.000 0.749 203 L CB -1.483 40.558 42.059 -0.029 0.000 0.901 203 L HN 0.343 nan 8.230 nan 0.000 0.433 204 G N -1.060 107.731 108.800 -0.014 0.000 2.446 204 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.217 204 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.217 204 G C 1.639 176.534 174.900 -0.008 0.000 1.168 204 G CA 0.777 45.868 45.100 -0.014 0.000 0.771 204 G HN 0.514 nan 8.290 nan 0.000 0.551 205 G N 0.963 109.763 108.800 -0.001 0.000 2.421 205 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.216 205 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.216 205 G C 1.797 176.710 174.900 0.021 0.000 1.171 205 G CA 0.870 45.980 45.100 0.018 0.000 0.775 205 G HN 0.442 nan 8.290 nan 0.000 0.543 206 I N 0.540 121.119 120.570 0.015 0.000 2.127 206 I HA -0.185 3.978 4.170 -0.011 0.000 0.241 206 I C 2.668 178.788 176.117 0.005 0.000 1.075 206 I CA 1.128 62.435 61.300 0.011 0.000 1.334 206 I CB -0.202 37.804 38.000 0.009 0.000 1.040 206 I HN 0.135 nan 8.210 nan 0.000 0.405 207 I N 0.401 120.970 120.570 -0.003 0.000 2.439 207 I HA -0.146 4.017 4.170 -0.011 0.000 0.251 207 I C 2.356 178.469 176.117 -0.006 0.000 1.139 207 I CA 1.288 62.583 61.300 -0.009 0.000 1.438 207 I CB -0.611 37.377 38.000 -0.020 0.000 1.085 207 I HN 0.266 nan 8.210 nan 0.000 0.427 208 G N -0.199 108.601 108.800 -0.001 0.000 2.920 208 G HA2 0.189 4.142 3.960 -0.011 0.000 0.208 208 G HA3 0.189 4.142 3.960 -0.011 0.000 0.208 208 G C 1.278 176.185 174.900 0.010 0.000 1.159 208 G CA 0.547 45.648 45.100 0.003 0.000 0.784 208 G HN 0.545 nan 8.290 nan 0.000 0.535 209 G N -1.242 107.565 108.800 0.012 0.000 2.144 209 G HA2 0.028 3.981 3.960 -0.011 0.000 0.218 209 G HA3 0.028 3.981 3.960 -0.011 0.000 0.218 209 G C 0.716 175.629 174.900 0.022 0.000 0.988 209 G CA 0.115 45.222 45.100 0.013 0.000 0.659 209 G HN 1.033 nan 8.290 nan 0.000 0.522 210 G N 0.535 109.355 108.800 0.034 0.000 2.554 210 G HA2 0.568 4.521 3.960 -0.011 0.000 0.238 210 G HA3 0.568 4.521 3.960 -0.011 0.000 0.238 210 G C 0.826 175.745 174.900 0.032 0.000 1.259 210 G CA 0.981 46.112 45.100 0.051 0.000 0.843 210 G HN 1.674 nan 8.290 nan 0.000 0.582 211 S N 0.910 116.624 115.700 0.023 0.000 2.600 211 S HA 0.097 4.560 4.470 -0.011 0.000 0.265 211 S C 0.782 175.391 174.600 0.015 0.000 1.325 211 S CA -0.110 58.093 58.200 0.005 0.000 1.002 211 S CB 1.236 64.424 63.200 -0.019 0.000 0.921 211 S HN 0.512 nan 8.310 nan 0.000 0.554 212 D N 0.671 121.075 120.400 0.008 0.000 2.144 212 D HA -0.120 4.514 4.640 -0.011 0.000 0.199 212 D C 1.767 178.076 176.300 0.014 0.000 0.984 212 D CA 1.599 55.607 54.000 0.013 0.000 0.834 212 D CB -0.391 40.414 40.800 0.008 0.000 0.955 212 D HN 0.865 nan 8.370 nan 0.000 0.465 213 E N 0.705 120.903 120.200 -0.003 0.000 2.058 213 E HA -0.207 4.136 4.350 -0.011 0.000 0.194 213 E C 1.756 178.360 176.600 0.006 0.000 0.997 213 E CA 1.031 57.424 56.400 -0.012 0.000 0.801 213 E CB 0.109 29.779 29.700 -0.049 0.000 0.746 213 E HN 0.312 nan 8.360 nan 0.000 0.450 214 E N 0.153 120.357 120.200 0.006 0.000 2.077 214 E HA -0.191 4.152 4.350 -0.011 0.000 0.193 214 E C 2.196 178.911 176.600 0.193 0.000 0.989 214 E CA 1.214 57.680 56.400 0.109 0.000 0.800 214 E CB -0.100 29.678 29.700 0.130 0.000 0.746 214 E HN 0.376 nan 8.360 nan 0.000 0.452 215 I N 1.340 121.974 120.570 0.107 0.000 2.226 215 I HA -0.249 3.914 4.170 -0.011 0.000 0.245 215 I C 2.270 178.435 176.117 0.081 0.000 1.100 215 I CA 0.967 62.317 61.300 0.083 0.000 1.374 215 I CB -0.147 37.884 38.000 0.051 0.000 1.057 215 I HN 0.015 nan 8.210 nan 0.000 0.413 216 E N 0.657 120.899 120.200 0.070 0.000 2.106 216 E HA -0.138 4.205 4.350 -0.011 0.000 0.192 216 E C 2.288 178.942 176.600 0.090 0.000 0.984 216 E CA 0.807 57.245 56.400 0.064 0.000 0.806 216 E CB -0.253 29.473 29.700 0.043 0.000 0.750 216 E HN 0.411 nan 8.360 nan 0.000 0.458 217 R N 0.444 121.019 120.500 0.126 0.000 2.092 217 R HA -0.009 4.325 4.340 -0.011 0.000 0.231 217 R C 2.602 179.012 176.300 0.183 0.000 1.119 217 R CA 0.519 56.723 56.100 0.173 0.000 0.970 217 R CB -0.777 29.686 30.300 0.272 0.000 0.864 217 R HN 0.238 nan 8.270 nan 0.000 0.440 218 L N 0.242 121.558 121.223 0.156 0.000 2.083 218 L HA -0.123 4.210 4.340 -0.011 0.000 0.209 218 L C 2.893 179.848 176.870 0.142 0.000 1.083 218 L CA 1.216 56.118 54.840 0.104 0.000 0.752 218 L CB -0.376 41.709 42.059 0.043 0.000 0.899 218 L HN 0.152 nan 8.230 nan 0.000 0.433 219 R N 0.172 120.731 120.500 0.098 0.000 2.073 219 R HA -0.178 4.155 4.340 -0.011 0.000 0.234 219 R C 2.301 178.639 176.300 0.064 0.000 1.134 219 R CA 1.354 57.492 56.100 0.063 0.000 0.952 219 R CB 0.078 30.403 30.300 0.042 0.000 0.850 219 R HN 0.136 nan 8.270 nan 0.000 0.433 220 K N 0.192 120.642 120.400 0.085 0.000 2.057 220 K HA -0.145 4.168 4.320 -0.011 0.000 0.206 220 K C 1.820 178.469 176.600 0.083 0.000 1.050 220 K CA 1.070 57.400 56.287 0.070 0.000 0.935 220 K CB -0.844 31.700 32.500 0.073 0.000 0.715 220 K HN 0.191 nan 8.250 nan 0.000 0.439 221 F N 2.060 122.005 119.950 -0.007 0.000 2.063 221 F HA -0.301 4.220 4.527 -0.010 0.000 0.298 221 F C 2.120 177.896 175.800 -0.040 0.000 1.109 221 F CA 1.994 59.978 58.000 -0.027 0.000 1.212 221 F CB -0.466 38.510 39.000 -0.040 0.000 0.973 221 F HN 0.050 nan 8.300 nan 0.000 0.480 222 A N 0.257 123.058 122.820 -0.032 0.000 1.930 222 A HA -0.177 4.136 4.320 -0.011 0.000 0.217 222 A C 2.370 179.850 177.584 -0.173 0.000 1.175 222 A CA 1.592 53.547 52.037 -0.138 0.000 0.627 222 A CB -0.868 18.131 19.000 -0.003 0.000 0.815 222 A HN 0.504 nan 8.150 nan 0.000 0.443 223 R N -0.585 119.850 120.500 -0.108 0.000 2.080 223 R HA -0.176 4.158 4.340 -0.011 0.000 0.236 223 R C 2.189 178.410 176.300 -0.132 0.000 1.137 223 R CA 2.124 58.166 56.100 -0.096 0.000 0.943 223 R CB -0.780 29.487 30.300 -0.054 0.000 0.846 223 R HN 0.547 nan 8.270 nan 0.000 0.431 224 C N 0.826 120.027 119.300 -0.165 0.000 2.413 224 C HA -0.123 4.331 4.460 -0.011 0.000 0.276 224 C C 2.566 177.386 174.990 -0.284 0.000 1.248 224 C CA 1.028 59.920 59.018 -0.209 0.000 1.742 224 C CB -0.983 26.641 27.740 -0.193 0.000 2.017 224 C HN 0.725 nan 8.230 nan 0.000 0.481 225 I N 0.023 120.358 120.570 -0.391 0.000 2.617 225 I HA 0.142 4.305 4.170 -0.011 0.000 0.256 225 I C 2.305 178.301 176.117 -0.202 0.000 1.167 225 I CA 1.639 62.727 61.300 -0.354 0.000 1.469 225 I CB -1.041 36.658 38.000 -0.500 0.000 1.098 225 I HN 0.218 nan 8.210 nan 0.000 0.436 226 G N 2.390 111.084 108.800 -0.178 0.000 2.433 226 G HA2 -0.142 3.811 3.960 -0.011 0.000 0.216 226 G HA3 -0.142 3.811 3.960 -0.011 0.000 0.216 226 G C 1.684 176.559 174.900 -0.042 0.000 1.186 226 G CA 0.898 45.945 45.100 -0.089 0.000 0.779 226 G HN 0.391 nan 8.290 nan 0.000 0.543 227 L N -0.314 120.858 121.223 -0.085 0.000 2.046 227 L HA -0.046 4.287 4.340 -0.011 0.000 0.208 227 L C 2.745 179.468 176.870 -0.245 0.000 1.077 227 L CA 0.600 55.375 54.840 -0.109 0.000 0.747 227 L CB -0.450 41.545 42.059 -0.106 0.000 0.896 227 L HN 0.234 nan 8.230 nan 0.000 0.432 228 L N -0.347 120.715 121.223 -0.268 0.000 2.042 228 L HA -0.267 4.066 4.340 -0.011 0.000 0.210 228 L C 2.383 179.127 176.870 -0.211 0.000 1.076 228 L CA 1.708 56.369 54.840 -0.299 0.000 0.749 228 L CB -0.682 41.221 42.059 -0.260 0.000 0.893 228 L HN 0.128 nan 8.230 nan 0.000 0.432 229 F N -0.100 119.702 119.950 -0.246 0.000 2.126 229 F HA -0.272 4.247 4.527 -0.013 0.000 0.299 229 F C 2.361 178.048 175.800 -0.188 0.000 1.096 229 F CA 1.953 59.833 58.000 -0.201 0.000 1.255 229 F CB -0.255 38.651 39.000 -0.158 0.000 0.997 229 F HN 0.223 nan 8.300 nan 0.000 0.479 230 Q N -0.110 119.538 119.800 -0.253 0.000 2.187 230 Q HA -0.053 4.280 4.340 -0.011 0.000 0.199 230 Q C 2.577 178.414 176.000 -0.272 0.000 0.957 230 Q CA 1.384 56.966 55.803 -0.368 0.000 0.857 230 Q CB -0.819 27.591 28.738 -0.547 0.000 0.929 230 Q HN 0.410 nan 8.270 nan 0.000 0.453 231 V N 0.575 120.274 119.914 -0.358 0.000 2.270 231 V HA -0.197 3.916 4.120 -0.011 0.000 0.245 231 V C 2.497 178.445 176.094 -0.243 0.000 1.043 231 V CA 1.384 63.432 62.300 -0.421 0.000 1.014 231 V CB -0.662 30.761 31.823 -0.667 0.000 0.645 231 V HN 0.074 nan 8.190 nan 0.000 0.447 232 V N 0.262 120.003 119.914 -0.288 0.000 2.332 232 V HA -0.280 3.834 4.120 -0.011 0.000 0.248 232 V C 2.301 178.244 176.094 -0.252 0.000 1.055 232 V CA 2.240 64.392 62.300 -0.247 0.000 1.038 232 V CB -0.789 30.877 31.823 -0.262 0.000 0.651 232 V HN 0.538 nan 8.190 nan 0.000 0.450 233 D N 0.094 120.268 120.400 -0.376 0.000 2.123 233 D HA -0.174 4.460 4.640 -0.011 0.000 0.196 233 D C 1.940 178.145 176.300 -0.158 0.000 0.992 233 D CA 1.502 55.297 54.000 -0.341 0.000 0.833 233 D CB -0.386 40.098 40.800 -0.528 0.000 0.954 233 D HN 0.411 nan 8.370 nan 0.000 0.455 234 D N -0.137 120.213 120.400 -0.082 0.000 2.144 234 D HA -0.075 4.559 4.640 -0.011 0.000 0.199 234 D C 2.262 178.569 176.300 0.011 0.000 0.984 234 D CA 0.377 54.391 54.000 0.023 0.000 0.834 234 D CB -0.216 40.685 40.800 0.168 0.000 0.955 234 D HN 0.276 nan 8.370 nan 0.000 0.465 235 I N 0.146 120.707 120.570 -0.016 0.000 2.179 235 I HA -0.239 3.925 4.170 -0.011 0.000 0.242 235 I C 2.044 178.142 176.117 -0.031 0.000 1.088 235 I CA 0.445 61.735 61.300 -0.017 0.000 1.357 235 I CB -0.082 37.895 38.000 -0.039 0.000 1.051 235 I HN 0.004 nan 8.210 nan 0.000 0.409 236 L N 0.457 121.644 121.223 -0.059 0.000 2.079 236 L HA -0.271 4.062 4.340 -0.011 0.000 0.210 236 L C 2.060 178.909 176.870 -0.034 0.000 1.081 236 L CA 1.868 56.676 54.840 -0.054 0.000 0.752 236 L CB -1.210 40.800 42.059 -0.081 0.000 0.896 236 L HN 0.249 nan 8.230 nan 0.000 0.433 237 D N -1.064 119.317 120.400 -0.031 0.000 2.178 237 D HA -0.106 4.527 4.640 -0.011 0.000 0.201 237 D C 2.154 178.452 176.300 -0.004 0.000 0.980 237 D CA 1.536 55.528 54.000 -0.015 0.000 0.842 237 D CB 0.117 40.912 40.800 -0.008 0.000 0.948 237 D HN 0.372 nan 8.370 nan 0.000 0.472 238 V N -1.485 118.428 119.914 -0.001 0.000 3.174 238 V HA 0.063 4.177 4.120 -0.011 0.000 0.254 238 V C 1.921 178.016 176.094 0.001 0.000 1.120 238 V CA 1.371 63.674 62.300 0.005 0.000 1.114 238 V CB -0.475 31.356 31.823 0.013 0.000 0.756 238 V HN 0.124 nan 8.190 nan 0.000 0.467 239 T N -2.454 112.097 114.554 -0.005 0.000 3.086 239 T HA 0.225 4.568 4.350 -0.011 0.000 0.250 239 T C 0.683 175.379 174.700 -0.006 0.000 1.074 239 T CA 0.223 62.320 62.100 -0.006 0.000 0.988 239 T CB 0.079 68.941 68.868 -0.010 0.000 0.988 239 T HN 0.601 nan 8.240 nan 0.000 0.530 258 L N 2.390 123.596 121.223 -0.029 0.000 2.317 258 L HA 0.605 4.938 4.340 -0.011 0.000 0.281 258 L C -0.287 176.543 176.870 -0.067 0.000 1.024 258 L CA 0.259 55.067 54.840 -0.053 0.000 0.810 258 L CB 1.704 43.716 42.059 -0.078 0.000 1.240 258 L HN 0.811 nan 8.230 nan 0.000 0.427 259 T N -0.418 114.090 114.554 -0.077 0.000 2.864 259 T HA 0.370 4.713 4.350 -0.011 0.000 0.299 259 T C 0.794 175.437 174.700 -0.096 0.000 1.166 259 T CA -0.452 61.610 62.100 -0.063 0.000 1.007 259 T CB 0.586 69.471 68.868 0.028 0.000 1.219 259 T HN 0.355 nan 8.240 nan 0.000 0.506 260 Y N 0.861 121.215 120.300 0.090 0.000 2.145 260 Y HA 0.106 4.651 4.550 -0.008 0.000 0.286 260 Y C -0.696 175.233 175.900 0.049 0.000 1.145 260 Y CA 1.390 59.541 58.100 0.085 0.000 1.148 260 Y CB -2.007 36.530 38.460 0.129 0.000 0.981 260 Y HN 0.519 nan 8.280 nan 0.000 0.507 261 P HA -0.182 nan 4.420 nan 0.000 0.216 261 P C 1.086 178.421 177.300 0.059 0.000 1.150 261 P CA 2.068 65.228 63.100 0.100 0.000 0.843 261 P CB -0.014 31.730 31.700 0.074 0.000 0.787 262 K N -1.308 119.116 120.400 0.039 0.000 2.097 262 K HA -0.035 4.279 4.320 -0.011 0.000 0.205 262 K C 1.096 177.701 176.600 0.008 0.000 1.050 262 K CA 0.720 57.015 56.287 0.014 0.000 0.938 262 K CB -0.323 32.175 32.500 -0.003 0.000 0.718 262 K HN 0.173 nan 8.250 nan 0.000 0.442 266 L N 0.571 121.820 121.223 0.044 0.000 2.056 266 L HA 0.129 4.462 4.340 -0.011 0.000 0.207 266 L C 2.541 179.434 176.870 0.039 0.000 1.078 266 L CA 2.957 57.823 54.840 0.043 0.000 0.749 266 L CB -0.428 41.648 42.059 0.029 0.000 0.901 266 L HN 0.797 nan 8.230 nan 0.000 0.433 267 E N -0.162 120.057 120.200 0.031 0.000 2.051 267 E HA -0.253 4.091 4.350 -0.011 0.000 0.192 267 E C 2.081 178.705 176.600 0.039 0.000 0.991 267 E CA 1.521 57.938 56.400 0.028 0.000 0.799 267 E CB -0.116 29.596 29.700 0.021 0.000 0.748 267 E HN 0.205 nan 8.360 nan 0.000 0.449 268 K N 0.047 120.474 120.400 0.044 0.000 2.148 268 K HA 0.097 4.410 4.320 -0.011 0.000 0.204 268 K C 2.271 178.928 176.600 0.094 0.000 1.050 268 K CA 1.136 57.455 56.287 0.054 0.000 0.942 268 K CB -0.512 32.008 32.500 0.033 0.000 0.724 268 K HN 0.050 nan 8.250 nan 0.000 0.446 269 S N 0.494 116.256 115.700 0.104 0.000 2.370 269 S HA -0.132 4.332 4.470 -0.011 0.000 0.226 269 S C 1.866 176.518 174.600 0.086 0.000 1.033 269 S CA 1.278 59.561 58.200 0.138 0.000 1.011 269 S CB -0.138 63.139 63.200 0.129 0.000 0.852 269 S HN 0.292 nan 8.310 nan 0.000 0.457 270 R N 0.941 121.469 120.500 0.047 0.000 2.075 270 R HA -0.027 4.306 4.340 -0.011 0.000 0.232 270 R C 2.353 178.663 176.300 0.017 0.000 1.126 270 R CA 1.252 57.357 56.100 0.010 0.000 0.963 270 R CB -0.258 30.044 30.300 0.004 0.000 0.858 270 R HN 0.518 nan 8.270 nan 0.000 0.435 271 E N 0.128 120.358 120.200 0.051 0.000 2.077 271 E HA -0.207 4.136 4.350 -0.011 0.000 0.193 271 E C 1.727 178.391 176.600 0.106 0.000 0.989 271 E CA 1.046 57.482 56.400 0.061 0.000 0.800 271 E CB -0.195 29.544 29.700 0.064 0.000 0.746 271 E HN 0.170 nan 8.360 nan 0.000 0.452 272 F N 1.769 121.687 119.950 -0.052 0.000 2.095 272 F HA -0.205 4.315 4.527 -0.012 0.000 0.298 272 F C 2.232 177.966 175.800 -0.111 0.000 1.104 272 F CA 1.422 59.376 58.000 -0.078 0.000 1.232 272 F CB -0.673 38.269 39.000 -0.096 0.000 0.987 272 F HN -0.060 nan 8.300 nan 0.000 0.475 273 A N -0.217 122.470 122.820 -0.221 0.000 1.902 273 A HA -0.170 4.143 4.320 -0.011 0.000 0.217 273 A C 2.167 179.621 177.584 -0.216 0.000 1.181 273 A CA 1.710 53.551 52.037 -0.328 0.000 0.623 273 A CB -0.750 18.109 19.000 -0.235 0.000 0.818 273 A HN 0.373 nan 8.150 nan 0.000 0.443 274 E N 0.248 120.380 120.200 -0.114 0.000 2.106 274 E HA -0.129 4.214 4.350 -0.011 0.000 0.192 274 E C 1.947 178.505 176.600 -0.071 0.000 0.984 274 E CA 1.193 57.547 56.400 -0.076 0.000 0.806 274 E CB -0.227 29.452 29.700 -0.036 0.000 0.750 274 E HN 0.690 nan 8.360 nan 0.000 0.458 275 K N 0.076 120.441 120.400 -0.058 0.000 2.097 275 K HA -0.012 4.301 4.320 -0.011 0.000 0.205 275 K C 2.308 178.852 176.600 -0.094 0.000 1.050 275 K CA 0.608 56.875 56.287 -0.033 0.000 0.938 275 K CB -0.082 32.447 32.500 0.049 0.000 0.718 275 K HN 0.082 nan 8.250 nan 0.000 0.442 276 L N 1.213 122.301 121.223 -0.225 0.000 2.083 276 L HA -0.197 4.136 4.340 -0.011 0.000 0.209 276 L C 2.324 179.086 176.870 -0.180 0.000 1.083 276 L CA 0.874 55.553 54.840 -0.269 0.000 0.752 276 L CB -0.471 41.299 42.059 -0.483 0.000 0.899 276 L HN 0.243 nan 8.230 nan 0.000 0.433 277 N N -0.290 118.317 118.700 -0.155 0.000 2.106 277 N HA -0.158 4.576 4.740 -0.011 0.000 0.188 277 N C 1.744 177.229 175.510 -0.041 0.000 1.029 277 N CA 2.020 55.012 53.050 -0.098 0.000 0.848 277 N CB -0.183 38.252 38.487 -0.086 0.000 1.007 277 N HN 0.128 nan 8.380 nan 0.000 0.423 278 T N 0.392 114.925 114.554 -0.035 0.000 2.674 278 T HA -0.150 4.193 4.350 -0.011 0.000 0.265 278 T C 1.638 176.346 174.700 0.012 0.000 1.039 278 T CA 1.443 63.541 62.100 -0.004 0.000 1.150 278 T CB -0.358 68.508 68.868 -0.003 0.000 0.864 278 T HN 0.425 nan 8.240 nan 0.000 0.427 279 E N 0.802 121.000 120.200 -0.002 0.000 2.085 279 E HA -0.147 4.197 4.350 -0.011 0.000 0.194 279 E C 2.379 179.007 176.600 0.047 0.000 0.994 279 E CA 1.047 57.456 56.400 0.016 0.000 0.801 279 E CB -0.222 29.477 29.700 -0.001 0.000 0.743 279 E HN 0.470 nan 8.360 nan 0.000 0.453 280 A N 1.244 124.078 122.820 0.024 0.000 1.902 280 A HA -0.189 4.124 4.320 -0.011 0.000 0.217 280 A C 2.158 179.908 177.584 0.277 0.000 1.181 280 A CA 1.521 53.624 52.037 0.109 0.000 0.623 280 A CB -0.467 18.466 19.000 -0.112 0.000 0.818 280 A HN 0.188 nan 8.150 nan 0.000 0.443 281 R N -0.437 120.157 120.500 0.158 0.000 2.096 281 R HA -0.113 4.220 4.340 -0.011 0.000 0.235 281 R C 1.442 177.802 176.300 0.100 0.000 1.127 281 R CA 1.387 57.564 56.100 0.128 0.000 0.968 281 R CB -0.414 29.928 30.300 0.071 0.000 0.861 281 R HN 0.459 nan 8.270 nan 0.000 0.440 282 D N 0.503 120.956 120.400 0.087 0.000 2.218 282 D HA -0.130 4.504 4.640 -0.011 0.000 0.204 282 D C 1.922 178.279 176.300 0.094 0.000 0.976 282 D CA 0.920 54.963 54.000 0.072 0.000 0.853 282 D CB -0.055 40.778 40.800 0.054 0.000 0.939 282 D HN 0.118 nan 8.370 nan 0.000 0.481 283 Q N -0.091 119.788 119.800 0.132 0.000 2.291 283 Q HA 0.000 4.334 4.340 -0.011 0.000 0.206 283 Q C 1.972 178.088 176.000 0.194 0.000 0.976 283 Q CA 0.445 56.345 55.803 0.161 0.000 0.875 283 Q CB -0.038 28.829 28.738 0.215 0.000 0.927 283 Q HN 0.413 nan 8.270 nan 0.000 0.450 284 L N 0.226 121.530 121.223 0.134 0.000 2.628 284 L HA 0.180 4.513 4.340 -0.011 0.000 0.229 284 L C 0.399 177.419 176.870 0.249 0.000 1.137 284 L CA -0.270 54.666 54.840 0.160 0.000 0.909 284 L CB 0.002 41.977 42.059 -0.139 0.000 1.137 284 L HN 0.049 nan 8.230 nan 0.000 0.470 285 L N 0.609 121.920 121.223 0.147 0.000 2.410 285 L HA 0.237 4.570 4.340 -0.011 0.000 0.273 285 L C 1.277 178.163 176.870 0.028 0.000 1.144 285 L CA 0.717 55.602 54.840 0.075 0.000 0.863 285 L CB 0.795 42.878 42.059 0.041 0.000 1.140 285 L HN 0.340 nan 8.230 nan 0.000 0.463 286 G N 2.468 111.263 108.800 -0.008 0.000 2.232 286 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.226 286 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.226 286 G C 0.083 174.851 174.900 -0.219 0.000 0.996 286 G CA -0.612 44.413 45.100 -0.126 0.000 0.626 286 G HN 0.375 nan 8.290 nan 0.000 0.509 287 F N 1.961 121.880 119.950 -0.053 0.000 2.378 287 F HA 0.427 4.947 4.527 -0.012 0.000 0.319 287 F C 1.048 176.814 175.800 -0.056 0.000 1.155 287 F CA -0.462 57.502 58.000 -0.061 0.000 1.157 287 F CB 0.469 39.417 39.000 -0.087 0.000 1.252 287 F HN -0.094 nan 8.300 nan 0.000 0.550 288 D N 1.043 121.542 120.400 0.165 0.000 2.581 288 D HA -0.079 4.555 4.640 -0.011 0.000 0.238 288 D C 1.179 177.504 176.300 0.042 0.000 1.145 288 D CA 0.422 54.464 54.000 0.070 0.000 0.866 288 D CB 0.863 41.695 40.800 0.053 0.000 1.151 288 D HN 0.652 nan 8.370 nan 0.000 0.500 289 S N 2.804 118.515 115.700 0.018 0.000 2.370 289 S HA -0.221 4.243 4.470 -0.011 0.000 0.226 289 S C 1.357 175.946 174.600 -0.020 0.000 1.033 289 S CA 0.837 59.038 58.200 0.001 0.000 1.011 289 S CB 0.128 63.326 63.200 -0.003 0.000 0.852 289 S HN 0.487 nan 8.310 nan 0.000 0.457 290 D N 1.517 121.904 120.400 -0.022 0.000 2.103 290 D HA 0.026 4.659 4.640 -0.011 0.000 0.199 290 D C 2.029 178.292 176.300 -0.063 0.000 0.978 290 D CA 0.974 54.951 54.000 -0.038 0.000 0.829 290 D CB -0.211 40.572 40.800 -0.028 0.000 0.981 290 D HN 0.450 nan 8.370 nan 0.000 0.464 291 K N 0.283 120.651 120.400 -0.054 0.000 2.211 291 K HA -0.078 4.235 4.320 -0.011 0.000 0.204 291 K C 1.879 178.388 176.600 -0.151 0.000 1.047 291 K CA 0.569 56.805 56.287 -0.085 0.000 0.935 291 K CB 0.180 32.651 32.500 -0.049 0.000 0.728 291 K HN 0.059 nan 8.250 nan 0.000 0.452 292 V N 0.458 120.290 119.914 -0.137 0.000 3.461 292 V HA -0.033 4.080 4.120 -0.011 0.000 0.267 292 V C 2.044 178.019 176.094 -0.199 0.000 1.186 292 V CA 1.039 63.217 62.300 -0.202 0.000 1.154 292 V CB -0.186 31.555 31.823 -0.135 0.000 0.802 292 V HN 0.249 nan 8.190 nan 0.000 0.474 293 A N 1.400 124.120 122.820 -0.167 0.000 1.883 293 A HA -0.114 4.200 4.320 -0.011 0.000 0.217 293 A C 0.561 178.025 177.584 -0.199 0.000 1.186 293 A CA 2.024 53.970 52.037 -0.152 0.000 0.624 293 A CB -1.752 17.172 19.000 -0.126 0.000 0.822 293 A HN 0.549 nan 8.150 nan 0.000 0.444 294 P HA -0.086 nan 4.420 nan 0.000 0.218 294 P C 1.392 178.543 177.300 -0.247 0.000 1.149 294 P CA 0.774 63.615 63.100 -0.432 0.000 0.817 294 P CB -0.093 31.035 31.700 -0.953 0.000 0.785 295 L N -1.612 119.465 121.223 -0.244 0.000 2.072 295 L HA -0.088 4.245 4.340 -0.011 0.000 0.205 295 L C 2.476 179.326 176.870 -0.034 0.000 1.079 295 L CA 1.058 55.794 54.840 -0.175 0.000 0.752 295 L CB -0.872 40.890 42.059 -0.494 0.000 0.906 295 L HN -0.083 nan 8.230 nan 0.000 0.436 296 L N -0.310 120.859 121.223 -0.090 0.000 2.012 296 L HA -0.220 4.114 4.340 -0.011 0.000 0.210 296 L C 2.873 179.767 176.870 0.040 0.000 1.073 296 L CA 1.277 56.117 54.840 -0.000 0.000 0.748 296 L CB -0.795 41.245 42.059 -0.031 0.000 0.891 296 L HN 0.260 nan 8.230 nan 0.000 0.431 297 A N -0.173 122.647 122.820 0.000 0.000 1.978 297 A HA -0.224 4.089 4.320 -0.011 0.000 0.220 297 A C 2.191 179.839 177.584 0.107 0.000 1.170 297 A CA 1.659 53.713 52.037 0.028 0.000 0.636 297 A CB -0.567 18.416 19.000 -0.028 0.000 0.810 297 A HN 0.341 nan 8.150 nan 0.000 0.448 298 L N -0.581 120.715 121.223 0.122 0.000 2.109 298 L HA 0.087 4.421 4.340 -0.011 0.000 0.207 298 L C 2.627 179.632 176.870 0.225 0.000 1.086 298 L CA 1.933 56.905 54.840 0.219 0.000 0.760 298 L CB -0.873 41.306 42.059 0.200 0.000 0.910 298 L HN 0.317 nan 8.230 nan 0.000 0.437 299 A N -0.384 122.550 122.820 0.189 0.000 1.858 299 A HA -0.224 4.089 4.320 -0.011 0.000 0.216 299 A C 2.147 179.759 177.584 0.046 0.000 1.190 299 A CA 1.993 54.086 52.037 0.093 0.000 0.617 299 A CB -0.854 18.240 19.000 0.156 0.000 0.827 299 A HN 0.644 nan 8.150 nan 0.000 0.443 300 N N -1.940 116.804 118.700 0.074 0.000 2.331 300 N HA -0.131 4.603 4.740 -0.011 0.000 0.180 300 N C 1.666 177.215 175.510 0.065 0.000 1.019 300 N CA 1.396 54.473 53.050 0.045 0.000 0.881 300 N CB -0.209 38.304 38.487 0.045 0.000 0.972 300 N HN 0.749 nan 8.380 nan 0.000 0.435 301 Y N 2.087 122.392 120.300 0.008 0.000 2.109 301 Y HA -0.109 4.434 4.550 -0.011 0.000 0.285 301 Y C 2.261 178.169 175.900 0.014 0.000 1.131 301 Y CA 1.304 59.411 58.100 0.013 0.000 1.121 301 Y CB -0.485 37.989 38.460 0.023 0.000 0.987 301 Y HN -0.131 nan 8.280 nan 0.000 0.495 302 I N 1.150 121.475 120.570 -0.409 0.000 2.185 302 I HA -0.417 3.746 4.170 -0.011 0.000 0.246 302 I C 2.750 178.689 176.117 -0.296 0.000 1.088 302 I CA 1.524 62.562 61.300 -0.436 0.000 1.347 302 I CB -0.843 37.078 38.000 -0.131 0.000 1.041 302 I HN 0.480 nan 8.210 nan 0.000 0.415 303 A N 0.412 123.121 122.820 -0.185 0.000 1.933 303 A HA -0.163 4.150 4.320 -0.011 0.000 0.218 303 A C 1.825 179.323 177.584 -0.144 0.000 1.175 303 A CA 1.726 53.672 52.037 -0.152 0.000 0.628 303 A CB -0.411 18.527 19.000 -0.103 0.000 0.814 303 A HN 0.484 nan 8.150 nan 0.000 0.444 304 N N -0.859 117.762 118.700 -0.132 0.000 2.238 304 N HA 0.057 4.790 4.740 -0.011 0.000 0.222 304 N C 0.176 175.628 175.510 -0.097 0.000 1.133 304 N CA -0.181 52.816 53.050 -0.088 0.000 0.854 304 N CB 0.218 38.684 38.487 -0.034 0.000 1.041 304 N HN 0.470 nan 8.380 nan 0.000 0.510 305 R N 1.530 121.918 120.500 -0.186 0.000 2.478 305 R HA -0.138 4.195 4.340 -0.011 0.000 0.281 305 R C 0.795 177.045 176.300 -0.082 0.000 0.939 305 R CA 0.777 56.778 56.100 -0.165 0.000 1.120 305 R CB 0.506 30.668 30.300 -0.230 0.000 0.885 305 R HN 0.091 nan 8.270 nan 0.000 0.415 306 Q N 1.819 121.599 119.800 -0.033 0.000 2.396 306 Q HA 0.166 4.499 4.340 -0.011 0.000 0.220 306 Q C -0.116 175.876 176.000 -0.014 0.000 0.900 306 Q CA 0.709 56.501 55.803 -0.017 0.000 0.925 306 Q CB 0.463 29.203 28.738 0.005 0.000 1.065 306 Q HN 0.569 nan 8.270 nan 0.000 0.535 307 N N 0.000 118.697 118.700 -0.004 0.000 1.763 307 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 307 N CA 0.000 53.053 53.050 0.005 0.000 0.885 307 N CB 0.000 38.503 38.487 0.027 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667