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 2w3y_1_B DATA FIRST_RESID 10 DATA SEQUENCE VDLYFQNIHG XXXXXXXNET FDIVPGLSKD GAVQYQTYQF NEAPKHLQKQ DATA SEQUENCE VKAGRILMER FVAVASAAVN KKAPSNKEKY HYDIWKEVSN QLIPAFFTDP DATA SEQUENCE IKGEQNLNTT VKGVEVAKSV IQFAGNVIAG NVTGFATFLQ NFGNGLSAEM DATA SEQUENCE NKTQANYNYL YAYSTHDLFQ DTSGNVFYKP RFLIYGTHFK QEQKKIATSC DATA SEQUENCE ASYQEVNLEF GVDTVGGTFR IEEYFSNETF KKKVDNFLDK YEGKAIDDAD DATA SEQUENCE SYFDDIFNGV KPNKNYVY 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.357 176.094 0.438 0.000 1.182 10 V CA 0.000 62.441 62.300 0.235 0.000 1.235 10 V CB 0.000 31.831 31.823 0.013 0.000 1.184 11 D N 1.017 121.625 120.400 0.347 0.000 2.117 11 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 11 D C 1.989 178.497 176.300 0.347 0.000 0.987 11 D CA 1.638 55.903 54.000 0.440 0.000 0.829 11 D CB 0.022 41.062 40.800 0.400 0.000 0.961 11 D HN 0.388 nan 8.370 nan 0.000 0.460 12 L N -0.559 120.823 121.223 0.265 0.000 2.083 12 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 12 L C 2.078 179.060 176.870 0.186 0.000 1.083 12 L CA 0.935 55.894 54.840 0.198 0.000 0.752 12 L CB -0.295 41.853 42.059 0.150 0.000 0.899 12 L HN 0.175 nan 8.230 nan 0.000 0.433 13 Y N -0.673 119.697 120.300 0.116 0.000 2.181 13 Y HA -0.277 4.273 4.550 -0.001 0.000 0.288 13 Y C 2.108 177.959 175.900 -0.082 0.000 1.146 13 Y CA 1.636 59.749 58.100 0.023 0.000 1.164 13 Y CB -0.175 38.315 38.460 0.051 0.000 0.982 13 Y HN 0.016 nan 8.280 nan 0.000 0.515 14 F N -0.254 119.676 119.950 -0.033 0.000 2.234 14 F HA -0.088 4.439 4.527 -0.001 0.000 0.296 14 F C 2.520 178.200 175.800 -0.201 0.000 1.089 14 F CA 1.313 59.125 58.000 -0.313 0.000 1.343 14 F CB -0.769 37.714 39.000 -0.861 0.000 1.040 14 F HN 0.040 nan 8.300 nan 0.000 0.498 15 Q N 1.037 120.930 119.800 0.155 0.000 2.077 15 Q HA -0.249 4.091 4.340 -0.001 0.000 0.206 15 Q C 2.131 178.178 176.000 0.078 0.000 0.989 15 Q CA 1.965 57.918 55.803 0.250 0.000 0.853 15 Q CB -0.765 28.118 28.738 0.242 0.000 0.907 15 Q HN 0.327 nan 8.270 nan 0.000 0.418 16 N N -0.234 118.446 118.700 -0.034 0.000 2.061 16 N HA -0.184 4.555 4.740 -0.001 0.000 0.193 16 N C 1.800 177.172 175.510 -0.230 0.000 1.030 16 N CA 1.873 54.844 53.050 -0.132 0.000 0.856 16 N CB -0.200 38.175 38.487 -0.187 0.000 1.023 16 N HN 0.398 nan 8.380 nan 0.000 0.424 17 I N -0.173 120.171 120.570 -0.377 0.000 2.252 17 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 17 I C 1.119 176.926 176.117 -0.516 0.000 1.102 17 I CA 1.199 62.183 61.300 -0.527 0.000 1.385 17 I CB -0.281 37.257 38.000 -0.769 0.000 1.064 17 I HN 0.197 nan 8.210 nan 0.000 0.414 18 H N -0.114 118.812 119.070 -0.239 0.000 2.517 18 H HA 0.287 4.842 4.556 -0.001 0.000 0.282 18 H C 0.796 176.082 175.328 -0.071 0.000 1.023 18 H CA 0.042 55.946 56.048 -0.240 0.000 1.169 18 H CB 0.111 29.657 29.762 -0.359 0.000 1.454 18 H HN 0.239 nan 8.280 nan 0.000 0.556 28 E N 0.909 121.001 120.200 -0.180 0.000 2.290 28 E HA 0.133 4.482 4.350 -0.001 0.000 0.197 28 E C 0.194 176.532 176.600 -0.437 0.000 0.948 28 E CA 1.223 57.469 56.400 -0.257 0.000 0.895 28 E CB 0.220 29.785 29.700 -0.224 0.000 0.865 28 E HN 0.625 nan 8.360 nan 0.000 0.486 29 T N -0.589 113.737 114.554 -0.380 0.000 2.828 29 T HA 0.341 4.691 4.350 -0.001 0.000 0.290 29 T C 0.296 174.720 174.700 -0.459 0.000 1.019 29 T CA -0.518 61.301 62.100 -0.469 0.000 1.031 29 T CB 0.404 69.127 68.868 -0.241 0.000 1.001 29 T HN -0.243 nan 8.240 nan 0.000 0.531 30 F N 0.552 120.479 119.950 -0.038 0.000 2.384 30 F HA 0.349 4.876 4.527 0.000 0.000 0.338 30 F C 0.944 176.757 175.800 0.021 0.000 1.103 30 F CA -1.171 56.842 58.000 0.022 0.000 1.157 30 F CB 0.229 39.288 39.000 0.099 0.000 1.167 30 F HN 0.471 nan 8.300 nan 0.000 0.529 31 D N 2.755 123.284 120.400 0.214 0.000 2.443 31 D HA 0.177 4.817 4.640 -0.001 0.000 0.239 31 D C 0.328 176.708 176.300 0.133 0.000 1.136 31 D CA 0.281 54.359 54.000 0.129 0.000 0.879 31 D CB 0.647 41.510 40.800 0.106 0.000 1.195 31 D HN 0.466 nan 8.370 nan 0.000 0.443 32 I N -2.321 118.311 120.570 0.104 0.000 2.924 32 I HA 0.427 4.596 4.170 -0.001 0.000 0.316 32 I C -0.069 176.147 176.117 0.165 0.000 1.014 32 I CA -1.240 60.134 61.300 0.123 0.000 1.106 32 I CB 1.035 39.083 38.000 0.080 0.000 1.311 32 I HN -0.084 nan 8.210 nan 0.000 0.502 33 V N 3.311 123.367 119.914 0.237 0.000 2.529 33 V HA 0.129 4.248 4.120 -0.001 0.000 0.292 33 V C -1.967 174.361 176.094 0.390 0.000 1.028 33 V CA -0.804 61.645 62.300 0.247 0.000 1.074 33 V CB -0.320 31.663 31.823 0.265 0.000 0.958 33 V HN 0.666 nan 8.190 nan 0.000 0.481 34 P HA 0.100 nan 4.420 nan 0.000 0.266 34 P C 1.056 178.666 177.300 0.518 0.000 1.195 34 P CA 0.276 63.615 63.100 0.398 0.000 0.768 34 P CB 0.740 32.640 31.700 0.334 0.000 0.838 35 G N 2.286 111.386 108.800 0.500 0.000 2.408 35 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 35 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 35 G C -0.007 175.163 174.900 0.450 0.000 1.150 35 G CA 0.756 46.150 45.100 0.491 0.000 0.776 35 G HN 0.363 nan 8.290 nan 0.000 0.542 36 L N -0.017 121.427 121.223 0.369 0.000 2.385 36 L HA 0.750 5.089 4.340 -0.001 0.000 0.273 36 L C -0.517 176.458 176.870 0.174 0.000 0.990 36 L CA -0.860 54.133 54.840 0.255 0.000 0.821 36 L CB 1.911 44.075 42.059 0.174 0.000 1.279 36 L HN 0.027 nan 8.230 nan 0.000 0.412 37 S N 2.011 117.761 115.700 0.085 0.000 2.550 37 S HA 0.342 4.811 4.470 -0.001 0.000 0.270 37 S C 0.676 175.299 174.600 0.038 0.000 1.145 37 S CA -0.576 57.635 58.200 0.018 0.000 0.852 37 S CB 1.477 64.627 63.200 -0.083 0.000 1.119 37 S HN 0.690 nan 8.310 nan 0.000 0.465 38 K N 1.116 121.547 120.400 0.052 0.000 2.160 38 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 38 K C 0.323 176.966 176.600 0.071 0.000 1.047 38 K CA 2.091 58.434 56.287 0.093 0.000 0.930 38 K CB -0.104 32.431 32.500 0.058 0.000 0.720 38 K HN 0.568 nan 8.250 nan 0.000 0.450 39 D N -0.403 119.938 120.400 -0.099 0.000 2.340 39 D HA 0.126 4.766 4.640 -0.001 0.000 0.220 39 D C 0.588 176.525 176.300 -0.605 0.000 1.039 39 D CA 0.811 54.690 54.000 -0.201 0.000 0.866 39 D CB 0.986 41.767 40.800 -0.033 0.000 0.913 39 D HN 0.434 nan 8.370 nan 0.000 0.523 40 G N -0.430 107.741 108.800 -1.048 0.000 2.352 40 G HA2 0.461 4.421 3.960 -0.001 0.000 0.302 40 G HA3 0.461 4.421 3.960 -0.001 0.000 0.302 40 G C -1.867 172.449 174.900 -0.972 0.000 1.370 40 G CA -0.267 44.017 45.100 -1.360 0.000 0.918 40 G HN 0.222 nan 8.290 nan 0.000 0.610 41 A N -1.001 121.673 122.820 -0.243 0.000 2.475 41 A HA 0.894 5.213 4.320 -0.001 0.000 0.301 41 A C -0.925 176.837 177.584 0.298 0.000 1.059 41 A CA -0.612 51.583 52.037 0.262 0.000 0.710 41 A CB 2.162 21.513 19.000 0.585 0.000 1.288 41 A HN 1.789 nan 8.150 nan 0.000 0.408 42 V N 1.758 121.796 119.914 0.206 0.000 2.444 42 V HA 0.423 4.543 4.120 -0.001 0.000 0.294 42 V C -0.277 175.576 176.094 -0.401 0.000 1.022 42 V CA -0.495 61.654 62.300 -0.252 0.000 0.850 42 V CB 1.372 32.919 31.823 -0.460 0.000 0.992 42 V HN 0.945 nan 8.190 nan 0.000 0.426 43 Q N 3.649 123.080 119.800 -0.615 0.000 2.337 43 Q HA 0.383 4.722 4.340 -0.001 0.000 0.255 43 Q C -1.523 174.137 176.000 -0.566 0.000 0.997 43 Q CA -0.023 55.397 55.803 -0.638 0.000 0.925 43 Q CB 0.547 28.588 28.738 -1.162 0.000 1.212 43 Q HN 0.624 nan 8.270 nan 0.000 0.436 44 Y N 3.191 123.423 120.300 -0.113 0.000 2.367 44 Y HA 0.370 4.920 4.550 -0.000 0.000 0.342 44 Y C 0.021 175.894 175.900 -0.044 0.000 0.979 44 Y CA -0.362 57.748 58.100 0.017 0.000 1.161 44 Y CB 0.977 39.553 38.460 0.193 0.000 1.155 44 Y HN 0.416 nan 8.280 nan 0.000 0.503 45 Q N 2.099 121.913 119.800 0.023 0.000 2.397 45 Q HA 0.534 4.873 4.340 -0.001 0.000 0.275 45 Q C -1.109 174.718 176.000 -0.288 0.000 1.090 45 Q CA -0.771 54.860 55.803 -0.286 0.000 0.809 45 Q CB 2.675 31.103 28.738 -0.516 0.000 1.362 45 Q HN 0.523 nan 8.270 nan 0.000 0.431 46 T N 2.145 116.454 114.554 -0.407 0.000 2.847 46 T HA 0.521 4.870 4.350 -0.001 0.000 0.291 46 T C -1.147 173.437 174.700 -0.195 0.000 0.998 46 T CA -0.446 61.526 62.100 -0.214 0.000 0.967 46 T CB 0.154 68.995 68.868 -0.045 0.000 0.954 46 T HN 0.212 nan 8.240 nan 0.000 0.441 47 Y N 2.128 122.444 120.300 0.027 0.000 2.335 47 Y HA 0.527 5.076 4.550 -0.001 0.000 0.338 47 Y C 0.363 176.117 175.900 -0.244 0.000 0.977 47 Y CA -1.554 56.476 58.100 -0.117 0.000 1.114 47 Y CB 1.408 39.710 38.460 -0.263 0.000 1.182 47 Y HN 0.532 nan 8.280 nan 0.000 0.463 48 Q N 3.080 122.830 119.800 -0.083 0.000 2.316 48 Q HA 0.518 4.858 4.340 -0.001 0.000 0.264 48 Q C -1.875 174.039 176.000 -0.142 0.000 0.987 48 Q CA -0.695 55.034 55.803 -0.123 0.000 0.852 48 Q CB 0.838 29.517 28.738 -0.099 0.000 1.287 48 Q HN 0.549 nan 8.270 nan 0.000 0.448 49 F N 4.452 124.464 119.950 0.102 0.000 2.313 49 F HA 0.424 4.951 4.527 -0.000 0.000 0.369 49 F C -0.360 175.360 175.800 -0.133 0.000 1.109 49 F CA -0.661 57.353 58.000 0.023 0.000 1.132 49 F CB 0.429 39.385 39.000 -0.073 0.000 1.291 49 F HN 0.584 nan 8.300 nan 0.000 0.496 50 N N 1.202 119.981 118.700 0.132 0.000 4.345 50 N HA -0.164 4.575 4.740 -0.001 0.000 0.336 50 N C -0.657 174.829 175.510 -0.040 0.000 2.140 50 N CA -0.153 52.917 53.050 0.034 0.000 2.868 50 N CB 0.199 38.685 38.487 -0.002 0.000 0.353 50 N HN 0.450 nan 8.380 nan 0.000 0.690 51 E N 0.503 120.681 120.200 -0.038 0.000 2.415 51 E HA 0.305 4.655 4.350 -0.001 0.000 0.262 51 E C 0.324 176.866 176.600 -0.097 0.000 1.038 51 E CA 0.091 56.449 56.400 -0.071 0.000 0.921 51 E CB 0.542 30.212 29.700 -0.050 0.000 0.950 51 E HN 0.568 nan 8.360 nan 0.000 0.438 52 A N 4.781 127.521 122.820 -0.134 0.000 2.363 52 A HA 0.391 4.710 4.320 -0.001 0.000 0.270 52 A C -2.004 175.506 177.584 -0.123 0.000 1.121 52 A CA -1.288 50.649 52.037 -0.167 0.000 0.800 52 A CB -0.046 18.809 19.000 -0.241 0.000 1.052 52 A HN 0.315 nan 8.150 nan 0.000 0.493 53 P HA 0.085 nan 4.420 nan 0.000 0.269 53 P C 0.115 177.374 177.300 -0.069 0.000 1.217 53 P CA -0.128 62.944 63.100 -0.047 0.000 0.783 53 P CB 0.560 32.275 31.700 0.024 0.000 0.898 54 K N 1.027 121.451 120.400 0.040 0.000 2.089 54 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 54 K C 2.008 178.633 176.600 0.041 0.000 1.048 54 K CA 2.456 58.766 56.287 0.040 0.000 0.926 54 K CB -1.281 31.263 32.500 0.072 0.000 0.714 54 K HN 0.727 nan 8.250 nan 0.000 0.448 55 H N -1.217 117.849 119.070 -0.007 0.000 2.546 55 H HA 0.141 4.696 4.556 -0.001 0.000 0.277 55 H C 1.334 176.651 175.328 -0.019 0.000 1.004 55 H CA 0.694 56.741 56.048 -0.002 0.000 1.231 55 H CB -0.065 29.703 29.762 0.010 0.000 1.382 55 H HN 0.060 nan 8.280 nan 0.000 0.580 56 L N 0.287 121.228 121.223 -0.470 0.000 2.616 56 L HA 0.089 4.429 4.340 -0.001 0.000 0.229 56 L C 1.993 178.708 176.870 -0.258 0.000 1.110 56 L CA 0.060 54.675 54.840 -0.375 0.000 0.884 56 L CB 0.010 41.814 42.059 -0.425 0.000 1.115 56 L HN 0.336 nan 8.230 nan 0.000 0.481 57 Q N 0.509 120.201 119.800 -0.180 0.000 2.061 57 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 57 Q C 2.014 177.954 176.000 -0.101 0.000 0.984 57 Q CA 1.618 57.336 55.803 -0.141 0.000 0.846 57 Q CB -0.053 28.634 28.738 -0.084 0.000 0.902 57 Q HN 0.375 nan 8.270 nan 0.000 0.421 58 K N 0.892 121.270 120.400 -0.038 0.000 2.057 58 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 58 K C 2.091 178.748 176.600 0.095 0.000 1.049 58 K CA 1.269 57.592 56.287 0.060 0.000 0.931 58 K CB 0.075 32.655 32.500 0.134 0.000 0.714 58 K HN 0.179 nan 8.250 nan 0.000 0.440 59 Q N -0.065 119.678 119.800 -0.094 0.000 2.096 59 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 59 Q C 2.049 178.039 176.000 -0.017 0.000 0.982 59 Q CA 1.664 57.342 55.803 -0.208 0.000 0.850 59 Q CB 0.126 28.635 28.738 -0.381 0.000 0.901 59 Q HN 0.182 nan 8.270 nan 0.000 0.422 60 V N 0.801 120.532 119.914 -0.304 0.000 2.379 60 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 60 V C 2.021 177.986 176.094 -0.215 0.000 1.044 60 V CA 1.567 63.544 62.300 -0.540 0.000 1.036 60 V CB -0.371 31.026 31.823 -0.711 0.000 0.664 60 V HN 0.272 nan 8.190 nan 0.000 0.453 61 K N 0.372 120.699 120.400 -0.121 0.000 2.032 61 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 61 K C 2.323 178.929 176.600 0.009 0.000 1.048 61 K CA 1.601 57.850 56.287 -0.064 0.000 0.927 61 K CB -0.425 32.056 32.500 -0.032 0.000 0.712 61 K HN 0.471 nan 8.250 nan 0.000 0.441 62 A N 1.018 123.913 122.820 0.125 0.000 1.877 62 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 62 A C 2.411 180.085 177.584 0.150 0.000 1.186 62 A CA 1.957 54.111 52.037 0.196 0.000 0.620 62 A CB -1.162 18.111 19.000 0.456 0.000 0.822 62 A HN 0.444 nan 8.150 nan 0.000 0.443 63 G N -0.624 108.330 108.800 0.256 0.000 2.418 63 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 63 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 63 G C 1.759 176.804 174.900 0.242 0.000 1.158 63 G CA 0.860 46.165 45.100 0.342 0.000 0.771 63 G HN 0.565 nan 8.290 nan 0.000 0.545 64 R N -0.222 120.268 120.500 -0.017 0.000 2.096 64 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 64 R C 2.484 178.754 176.300 -0.050 0.000 1.127 64 R CA 1.009 56.960 56.100 -0.248 0.000 0.968 64 R CB -0.304 29.743 30.300 -0.422 0.000 0.861 64 R HN 0.284 nan 8.270 nan 0.000 0.440 65 I N 1.060 121.605 120.570 -0.043 0.000 2.226 65 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 65 I C 2.324 178.405 176.117 -0.059 0.000 1.100 65 I CA 1.461 62.732 61.300 -0.049 0.000 1.374 65 I CB -1.042 36.926 38.000 -0.053 0.000 1.057 65 I HN 0.179 nan 8.210 nan 0.000 0.413 66 L N -0.456 120.718 121.223 -0.082 0.000 2.017 66 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 66 L C 2.679 179.563 176.870 0.023 0.000 1.073 66 L CA 1.158 55.898 54.840 -0.167 0.000 0.745 66 L CB -0.526 41.296 42.059 -0.395 0.000 0.894 66 L HN 0.176 nan 8.230 nan 0.000 0.432 67 M N -0.611 119.073 119.600 0.139 0.000 2.175 67 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 67 M C 2.169 178.654 176.300 0.308 0.000 1.063 67 M CA 1.565 57.055 55.300 0.316 0.000 1.119 67 M CB -0.953 31.880 32.600 0.390 0.000 1.377 67 M HN 0.283 nan 8.290 nan 0.000 0.415 68 E N -0.313 119.996 120.200 0.181 0.000 2.106 68 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 68 E C 2.175 178.824 176.600 0.082 0.000 0.984 68 E CA 0.834 57.313 56.400 0.132 0.000 0.806 68 E CB -0.076 29.655 29.700 0.051 0.000 0.750 68 E HN 0.525 nan 8.360 nan 0.000 0.458 69 R N -0.037 120.462 120.500 -0.001 0.000 2.075 69 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 69 R C 2.199 178.451 176.300 -0.079 0.000 1.126 69 R CA 1.115 57.149 56.100 -0.110 0.000 0.963 69 R CB -0.308 29.839 30.300 -0.256 0.000 0.858 69 R HN 0.115 nan 8.270 nan 0.000 0.435 70 F N 0.518 120.495 119.950 0.045 0.000 2.134 70 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 70 F C 2.411 178.417 175.800 0.344 0.000 1.097 70 F CA 1.136 59.206 58.000 0.117 0.000 1.264 70 F CB -0.581 38.455 39.000 0.060 0.000 1.001 70 F HN -0.233 nan 8.300 nan 0.000 0.479 71 V N -0.146 120.145 119.914 0.627 0.000 2.332 71 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 71 V C 2.566 178.924 176.094 0.440 0.000 1.055 71 V CA 1.823 64.482 62.300 0.599 0.000 1.038 71 V CB -1.444 30.638 31.823 0.432 0.000 0.651 71 V HN 0.368 nan 8.190 nan 0.000 0.450 72 A N -0.389 122.580 122.820 0.248 0.000 1.902 72 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 72 A C 2.412 180.103 177.584 0.178 0.000 1.181 72 A CA 1.959 54.080 52.037 0.140 0.000 0.623 72 A CB -0.679 18.328 19.000 0.012 0.000 0.818 72 A HN 0.322 nan 8.150 nan 0.000 0.443 73 V N -0.143 119.876 119.914 0.175 0.000 2.287 73 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 73 V C 3.068 179.379 176.094 0.362 0.000 1.053 73 V CA 2.088 64.508 62.300 0.200 0.000 1.027 73 V CB -1.163 30.703 31.823 0.071 0.000 0.646 73 V HN 0.630 nan 8.190 nan 0.000 0.447 74 A N -1.008 122.061 122.820 0.414 0.000 1.877 74 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 74 A C 2.560 180.185 177.584 0.068 0.000 1.186 74 A CA 2.255 54.524 52.037 0.386 0.000 0.620 74 A CB -0.853 18.490 19.000 0.572 0.000 0.822 74 A HN 0.481 nan 8.150 nan 0.000 0.443 75 S N -0.437 115.335 115.700 0.120 0.000 2.368 75 S HA -0.053 4.417 4.470 -0.001 0.000 0.225 75 S C 2.179 176.731 174.600 -0.081 0.000 1.030 75 S CA 1.588 59.742 58.200 -0.076 0.000 0.999 75 S CB -0.486 62.970 63.200 0.426 0.000 0.844 75 S HN 0.821 nan 8.310 nan 0.000 0.459 76 A N 1.077 123.947 122.820 0.084 0.000 1.933 76 A HA 0.186 4.506 4.320 -0.001 0.000 0.218 76 A C 2.398 180.017 177.584 0.058 0.000 1.175 76 A CA 1.835 53.953 52.037 0.134 0.000 0.628 76 A CB -1.191 17.976 19.000 0.279 0.000 0.814 76 A HN 0.731 nan 8.150 nan 0.000 0.444 77 A N -0.692 122.157 122.820 0.048 0.000 1.929 77 A HA 0.082 4.402 4.320 -0.001 0.000 0.216 77 A C 2.195 179.588 177.584 -0.319 0.000 1.176 77 A CA 1.526 53.475 52.037 -0.147 0.000 0.628 77 A CB -0.785 18.150 19.000 -0.109 0.000 0.816 77 A HN 0.343 nan 8.150 nan 0.000 0.444 78 V N 0.778 120.456 119.914 -0.393 0.000 2.343 78 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 78 V C 2.405 178.282 176.094 -0.363 0.000 1.051 78 V CA 2.354 64.342 62.300 -0.520 0.000 1.036 78 V CB -1.090 30.087 31.823 -1.077 0.000 0.654 78 V HN 0.753 nan 8.190 nan 0.000 0.451 79 N N 0.173 118.708 118.700 -0.276 0.000 2.104 79 N HA -0.230 4.510 4.740 -0.001 0.000 0.190 79 N C 1.738 177.153 175.510 -0.159 0.000 1.024 79 N CA 1.587 54.542 53.050 -0.159 0.000 0.853 79 N CB -0.128 38.327 38.487 -0.054 0.000 1.008 79 N HN 0.308 nan 8.380 nan 0.000 0.424 80 K N 1.027 121.295 120.400 -0.221 0.000 2.076 80 K HA 0.074 4.394 4.320 -0.001 0.000 0.204 80 K C 1.674 178.111 176.600 -0.271 0.000 1.051 80 K CA 1.323 57.447 56.287 -0.272 0.000 0.949 80 K CB -0.080 32.131 32.500 -0.481 0.000 0.726 80 K HN 0.064 nan 8.250 nan 0.000 0.443 81 K N 0.213 120.430 120.400 -0.305 0.000 2.097 81 K HA 0.014 4.333 4.320 -0.001 0.000 0.206 81 K C 0.215 176.704 176.600 -0.185 0.000 1.049 81 K CA 0.831 56.962 56.287 -0.260 0.000 0.933 81 K CB -0.219 32.118 32.500 -0.271 0.000 0.717 81 K HN 0.214 nan 8.250 nan 0.000 0.442 82 A N 2.292 125.006 122.820 -0.177 0.000 2.454 82 A HA 0.104 4.423 4.320 -0.001 0.000 0.260 82 A C -1.593 175.928 177.584 -0.104 0.000 1.106 82 A CA -1.092 50.863 52.037 -0.138 0.000 0.780 82 A CB 0.173 19.085 19.000 -0.147 0.000 1.044 82 A HN 0.090 nan 8.150 nan 0.000 0.498 83 P HA 0.019 nan 4.420 nan 0.000 0.235 83 P C 0.305 177.580 177.300 -0.040 0.000 1.177 83 P CA 0.985 64.051 63.100 -0.058 0.000 0.785 83 P CB 0.174 31.847 31.700 -0.045 0.000 0.885 84 S N -1.867 113.806 115.700 -0.046 0.000 2.632 84 S HA 0.337 4.806 4.470 -0.001 0.000 0.289 84 S C 0.824 175.417 174.600 -0.011 0.000 1.115 84 S CA -0.594 57.594 58.200 -0.021 0.000 0.889 84 S CB 1.279 64.470 63.200 -0.014 0.000 1.116 84 S HN -0.252 nan 8.310 nan 0.000 0.486 85 N N 1.055 119.777 118.700 0.037 0.000 2.104 85 N HA -0.095 4.645 4.740 -0.001 0.000 0.190 85 N C 1.464 177.068 175.510 0.156 0.000 1.024 85 N CA 1.785 54.896 53.050 0.103 0.000 0.853 85 N CB -0.366 38.197 38.487 0.127 0.000 1.008 85 N HN 0.686 nan 8.380 nan 0.000 0.424 86 K N 0.143 120.598 120.400 0.092 0.000 2.103 86 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 86 K C 1.524 178.078 176.600 -0.078 0.000 1.048 86 K CA 1.356 57.697 56.287 0.091 0.000 0.930 86 K CB -0.056 32.483 32.500 0.065 0.000 0.716 86 K HN 0.406 nan 8.250 nan 0.000 0.444 87 E N 0.257 120.290 120.200 -0.278 0.000 2.427 87 E HA -0.085 4.265 4.350 -0.001 0.000 0.196 87 E C 1.290 177.753 176.600 -0.228 0.000 1.028 87 E CA 0.405 56.454 56.400 -0.586 0.000 0.864 87 E CB 0.219 29.686 29.700 -0.387 0.000 0.813 87 E HN 0.232 nan 8.360 nan 0.000 0.514 88 K N 0.012 120.336 120.400 -0.127 0.000 2.360 88 K HA -0.123 4.197 4.320 -0.001 0.000 0.201 88 K C 0.487 176.959 176.600 -0.214 0.000 1.046 88 K CA 0.940 57.090 56.287 -0.229 0.000 0.945 88 K CB 0.086 32.362 32.500 -0.374 0.000 0.750 88 K HN 0.236 nan 8.250 nan 0.000 0.464 89 Y N -0.593 119.853 120.300 0.243 0.000 2.636 89 Y HA 0.172 4.721 4.550 -0.001 0.000 0.260 89 Y C -0.167 175.978 175.900 0.409 0.000 1.177 89 Y CA -0.520 57.762 58.100 0.305 0.000 1.209 89 Y CB 0.106 38.654 38.460 0.147 0.000 1.166 89 Y HN 0.020 nan 8.280 nan 0.000 0.531 90 H N -0.162 119.111 119.070 0.339 0.000 2.652 90 H HA -0.012 4.543 4.556 -0.000 0.000 0.298 90 H C 0.421 175.983 175.328 0.390 0.000 1.076 90 H CA -0.452 55.774 56.048 0.296 0.000 1.360 90 H CB 0.941 30.823 29.762 0.199 0.000 1.421 90 H HN 0.302 nan 8.280 nan 0.000 0.464 91 Y N 3.625 124.123 120.300 0.330 0.000 2.207 91 Y HA -0.286 4.263 4.550 -0.001 0.000 0.287 91 Y C 1.470 177.551 175.900 0.302 0.000 1.156 91 Y CA 1.703 59.972 58.100 0.281 0.000 1.182 91 Y CB 0.027 38.581 38.460 0.158 0.000 0.979 91 Y HN 0.646 nan 8.280 nan 0.000 0.521 92 D N 0.053 120.600 120.400 0.246 0.000 2.218 92 D HA -0.183 4.457 4.640 -0.001 0.000 0.204 92 D C 2.159 178.502 176.300 0.071 0.000 0.976 92 D CA 1.606 55.682 54.000 0.127 0.000 0.853 92 D CB -0.232 40.656 40.800 0.146 0.000 0.939 92 D HN 0.481 nan 8.370 nan 0.000 0.481 93 I N -0.968 119.673 120.570 0.119 0.000 2.333 93 I HA -0.172 3.998 4.170 -0.001 0.000 0.246 93 I C 2.007 178.101 176.117 -0.038 0.000 1.106 93 I CA 0.545 61.858 61.300 0.022 0.000 1.411 93 I CB -0.219 37.764 38.000 -0.028 0.000 1.082 93 I HN 0.035 nan 8.210 nan 0.000 0.420 94 W N 1.603 122.835 121.300 -0.114 0.000 2.358 94 W HA -0.186 4.473 4.660 -0.001 0.000 0.303 94 W C 2.688 179.090 176.519 -0.196 0.000 1.208 94 W CA 1.325 58.588 57.345 -0.137 0.000 1.274 94 W CB -0.330 29.018 29.460 -0.186 0.000 1.138 94 W HN -0.004 nan 8.180 nan 0.000 0.515 95 K N 0.803 121.104 120.400 -0.165 0.000 2.057 95 K HA -0.255 4.065 4.320 -0.001 0.000 0.207 95 K C 2.016 178.604 176.600 -0.021 0.000 1.049 95 K CA 1.920 58.117 56.287 -0.150 0.000 0.931 95 K CB -0.355 32.021 32.500 -0.206 0.000 0.714 95 K HN 0.140 nan 8.250 nan 0.000 0.440 96 E N -0.009 120.184 120.200 -0.012 0.000 2.051 96 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 96 E C 1.830 178.409 176.600 -0.034 0.000 0.991 96 E CA 1.478 57.873 56.400 -0.009 0.000 0.799 96 E CB 0.101 29.818 29.700 0.029 0.000 0.748 96 E HN 0.167 nan 8.360 nan 0.000 0.449 97 V N 0.699 120.628 119.914 0.024 0.000 2.343 97 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 97 V C 2.414 178.584 176.094 0.127 0.000 1.051 97 V CA 1.913 64.257 62.300 0.074 0.000 1.036 97 V CB -0.441 31.425 31.823 0.072 0.000 0.654 97 V HN 0.245 nan 8.190 nan 0.000 0.451 98 S N 0.540 116.335 115.700 0.158 0.000 2.382 98 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 98 S C 1.786 176.426 174.600 0.067 0.000 1.027 98 S CA 1.274 59.593 58.200 0.197 0.000 0.991 98 S CB -0.479 62.893 63.200 0.287 0.000 0.823 98 S HN 0.587 nan 8.310 nan 0.000 0.469 99 N N 1.142 119.848 118.700 0.011 0.000 2.585 99 N HA -0.022 4.718 4.740 -0.001 0.000 0.188 99 N C 1.516 176.970 175.510 -0.093 0.000 1.102 99 N CA 0.610 53.638 53.050 -0.037 0.000 0.920 99 N CB -0.097 38.363 38.487 -0.045 0.000 0.963 99 N HN 0.448 nan 8.380 nan 0.000 0.447 100 Q N -0.437 119.286 119.800 -0.127 0.000 2.394 100 Q HA 0.213 4.552 4.340 -0.001 0.000 0.218 100 Q C 2.141 178.158 176.000 0.029 0.000 0.907 100 Q CA 0.155 55.864 55.803 -0.156 0.000 0.919 100 Q CB 0.144 28.595 28.738 -0.478 0.000 1.051 100 Q HN 0.356 nan 8.270 nan 0.000 0.538 101 L N 0.412 121.714 121.223 0.131 0.000 2.109 101 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 101 L C 2.164 179.151 176.870 0.195 0.000 1.086 101 L CA 0.563 55.525 54.840 0.203 0.000 0.760 101 L CB -0.345 41.802 42.059 0.147 0.000 0.910 101 L HN 0.142 nan 8.230 nan 0.000 0.437 102 I N 0.356 120.956 120.570 0.049 0.000 2.113 102 I HA -0.163 4.006 4.170 -0.001 0.000 0.238 102 I C -0.004 176.192 176.117 0.132 0.000 1.070 102 I CA 1.739 63.087 61.300 0.079 0.000 1.332 102 I CB -2.568 35.415 38.000 -0.029 0.000 1.044 102 I HN 0.147 nan 8.210 nan 0.000 0.402 103 P HA -0.110 nan 4.420 nan 0.000 0.218 103 P C 1.537 178.782 177.300 -0.093 0.000 1.148 103 P CA 1.875 64.957 63.100 -0.029 0.000 0.822 103 P CB 0.026 31.693 31.700 -0.055 0.000 0.784 104 A N -2.286 120.430 122.820 -0.173 0.000 1.935 104 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 104 A C 1.427 178.656 177.584 -0.592 0.000 1.178 104 A CA 1.215 52.949 52.037 -0.504 0.000 0.640 104 A CB -0.979 17.503 19.000 -0.862 0.000 0.825 104 A HN 0.141 nan 8.150 nan 0.000 0.447 105 F N -3.053 116.922 119.950 0.042 0.000 2.831 105 F HA 0.437 4.964 4.527 -0.000 0.000 0.334 105 F C 0.058 175.643 175.800 -0.357 0.000 1.071 105 F CA -0.655 57.317 58.000 -0.046 0.000 1.172 105 F CB 0.412 39.242 39.000 -0.284 0.000 1.054 105 F HN 0.009 nan 8.300 nan 0.000 0.572 106 F N -1.006 118.987 119.950 0.071 0.000 2.613 106 F HA 0.659 5.186 4.527 -0.001 0.000 0.342 106 F C 0.568 176.332 175.800 -0.060 0.000 1.066 106 F CA -0.931 57.073 58.000 0.007 0.000 1.002 106 F CB 1.455 40.448 39.000 -0.011 0.000 1.319 106 F HN -0.421 nan 8.300 nan 0.000 0.495 107 T N -1.528 113.110 114.554 0.140 0.000 2.804 107 T HA 0.287 4.637 4.350 -0.001 0.000 0.290 107 T C -1.661 173.071 174.700 0.052 0.000 1.099 107 T CA -0.564 61.559 62.100 0.038 0.000 1.011 107 T CB 0.716 69.557 68.868 -0.045 0.000 1.291 107 T HN 0.605 nan 8.240 nan 0.000 0.523 108 D N 1.936 122.340 120.400 0.007 0.000 2.810 108 D HA -0.095 4.545 4.640 -0.001 0.000 0.224 108 D C -2.313 173.992 176.300 0.009 0.000 1.222 108 D CA 0.245 54.243 54.000 -0.004 0.000 0.698 108 D CB -0.696 40.090 40.800 -0.024 0.000 0.961 108 D HN 0.402 nan 8.370 nan 0.000 0.403 109 P HA 0.215 nan 4.420 nan 0.000 0.271 109 P C 0.449 177.754 177.300 0.008 0.000 1.216 109 P CA -0.304 62.806 63.100 0.017 0.000 0.776 109 P CB 0.764 32.474 31.700 0.016 0.000 0.881 110 I N -0.180 120.400 120.570 0.016 0.000 2.797 110 I HA 0.823 4.993 4.170 -0.001 0.000 0.307 110 I C -0.268 175.866 176.117 0.028 0.000 1.033 110 I CA -1.041 60.267 61.300 0.013 0.000 1.071 110 I CB 2.373 40.380 38.000 0.010 0.000 1.255 110 I HN 0.417 nan 8.210 nan 0.000 0.445 111 K N 2.307 122.715 120.400 0.013 0.000 2.615 111 K HA 0.845 5.165 4.320 -0.001 0.000 0.291 111 K C -0.543 176.053 176.600 -0.007 0.000 1.017 111 K CA -0.694 55.607 56.287 0.023 0.000 0.882 111 K CB 1.299 33.820 32.500 0.035 0.000 1.522 111 K HN 1.752 nan 8.250 nan 0.000 0.412 112 G N 0.453 109.253 108.800 -0.001 0.000 2.612 112 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 112 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 112 G C -1.455 173.409 174.900 -0.061 0.000 1.274 112 G CA -0.390 44.698 45.100 -0.020 0.000 0.849 112 G HN 0.921 nan 8.290 nan 0.000 0.595 113 E N -0.246 119.925 120.200 -0.048 0.000 2.354 113 E HA 0.542 4.891 4.350 -0.001 0.000 0.269 113 E C 0.297 176.866 176.600 -0.051 0.000 1.036 113 E CA -0.066 56.298 56.400 -0.060 0.000 0.876 113 E CB 0.516 30.196 29.700 -0.032 0.000 1.009 113 E HN 0.501 nan 8.360 nan 0.000 0.416 114 Q N 2.452 122.228 119.800 -0.039 0.000 2.394 114 Q HA 0.418 4.758 4.340 -0.001 0.000 0.273 114 Q C -1.103 174.983 176.000 0.143 0.000 1.089 114 Q CA -0.993 54.842 55.803 0.053 0.000 0.812 114 Q CB 2.067 30.814 28.738 0.015 0.000 1.353 114 Q HN 0.532 nan 8.270 nan 0.000 0.438 115 N N 1.790 120.588 118.700 0.164 0.000 2.314 115 N HA 0.321 5.061 4.740 -0.001 0.000 0.294 115 N C -1.491 174.059 175.510 0.067 0.000 1.029 115 N CA -0.524 52.572 53.050 0.076 0.000 0.845 115 N CB 1.988 40.488 38.487 0.022 0.000 1.321 115 N HN 0.313 nan 8.380 nan 0.000 0.481 116 L N 3.376 124.497 121.223 -0.169 0.000 2.314 116 L HA 0.400 4.739 4.340 -0.001 0.000 0.275 116 L C -1.024 175.783 176.870 -0.106 0.000 1.068 116 L CA -0.415 54.249 54.840 -0.293 0.000 0.894 116 L CB -0.307 41.277 42.059 -0.792 0.000 1.275 116 L HN 0.337 nan 8.230 nan 0.000 0.432 117 N N 3.261 121.932 118.700 -0.047 0.000 2.706 117 N HA 0.367 5.107 4.740 -0.001 0.000 0.240 117 N C -0.739 174.758 175.510 -0.021 0.000 1.039 117 N CA -0.197 52.829 53.050 -0.040 0.000 0.888 117 N CB 1.626 40.090 38.487 -0.038 0.000 1.128 117 N HN 0.550 nan 8.380 nan 0.000 0.512 118 T N -0.344 114.198 114.554 -0.019 0.000 2.883 118 T HA 0.520 4.870 4.350 -0.001 0.000 0.301 118 T C -1.080 173.616 174.700 -0.006 0.000 1.158 118 T CA -0.253 61.842 62.100 -0.007 0.000 1.007 118 T CB 1.273 70.142 68.868 0.002 0.000 1.186 118 T HN 0.139 nan 8.240 nan 0.000 0.499 119 T N 2.830 117.382 114.554 -0.003 0.000 2.786 119 T HA 0.687 5.036 4.350 -0.001 0.000 0.283 119 T C -0.453 174.251 174.700 0.007 0.000 0.992 119 T CA -0.517 61.583 62.100 -0.000 0.000 0.954 119 T CB 0.826 69.692 68.868 -0.004 0.000 0.934 119 T HN 0.855 nan 8.240 nan 0.000 0.440 120 V N 0.624 120.544 119.914 0.010 0.000 3.114 120 V HA 0.654 4.774 4.120 -0.001 0.000 0.308 120 V C -0.639 175.461 176.094 0.011 0.000 1.168 120 V CA -1.562 60.746 62.300 0.013 0.000 1.015 120 V CB 1.783 33.613 31.823 0.012 0.000 1.050 120 V HN 0.686 nan 8.190 nan 0.000 0.433 121 K N 1.457 121.866 120.400 0.015 0.000 2.414 121 K HA 0.247 4.567 4.320 -0.001 0.000 0.272 121 K C 1.506 178.084 176.600 -0.036 0.000 0.993 121 K CA 0.402 56.691 56.287 0.004 0.000 0.964 121 K CB 0.791 33.310 32.500 0.032 0.000 0.925 121 K HN 1.064 nan 8.250 nan 0.000 0.487 122 G N 1.314 110.074 108.800 -0.067 0.000 2.503 122 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.221 122 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.221 122 G C 1.310 176.131 174.900 -0.132 0.000 1.131 122 G CA 1.435 46.478 45.100 -0.094 0.000 0.756 122 G HN 0.508 nan 8.290 nan 0.000 0.572 123 V N -1.752 118.034 119.914 -0.212 0.000 2.970 123 V HA 0.095 4.214 4.120 -0.001 0.000 0.260 123 V C 1.802 177.847 176.094 -0.081 0.000 1.100 123 V CA 1.924 64.098 62.300 -0.210 0.000 1.122 123 V CB -0.389 31.214 31.823 -0.368 0.000 0.721 123 V HN 0.472 nan 8.190 nan 0.000 0.483 124 E N 0.151 120.325 120.200 -0.043 0.000 2.474 124 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 124 E C 1.907 178.516 176.600 0.014 0.000 1.039 124 E CA 0.181 56.582 56.400 0.002 0.000 0.881 124 E CB 0.760 30.468 29.700 0.014 0.000 0.970 124 E HN 0.507 nan 8.360 nan 0.000 0.486 125 V N 1.449 121.363 119.914 0.001 0.000 2.295 125 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 125 V C 2.413 178.547 176.094 0.066 0.000 1.049 125 V CA 2.115 64.427 62.300 0.020 0.000 1.024 125 V CB -0.616 31.210 31.823 0.004 0.000 0.648 125 V HN 0.373 nan 8.190 nan 0.000 0.447 126 A N -0.115 122.750 122.820 0.074 0.000 1.883 126 A HA -0.309 4.011 4.320 -0.001 0.000 0.217 126 A C 2.353 180.116 177.584 0.299 0.000 1.186 126 A CA 2.411 54.575 52.037 0.212 0.000 0.624 126 A CB -0.549 18.503 19.000 0.085 0.000 0.822 126 A HN 0.536 nan 8.150 nan 0.000 0.444 127 K N -0.254 120.237 120.400 0.153 0.000 2.057 127 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 127 K C 2.195 178.808 176.600 0.021 0.000 1.049 127 K CA 1.558 57.886 56.287 0.068 0.000 0.931 127 K CB -0.197 32.332 32.500 0.048 0.000 0.714 127 K HN 0.430 nan 8.250 nan 0.000 0.440 128 S N 0.433 116.156 115.700 0.039 0.000 2.370 128 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 128 S C 1.937 176.557 174.600 0.033 0.000 1.033 128 S CA 1.430 59.646 58.200 0.027 0.000 1.011 128 S CB -0.215 62.995 63.200 0.017 0.000 0.852 128 S HN 0.137 nan 8.310 nan 0.000 0.457 129 V N 2.447 122.391 119.914 0.050 0.000 2.261 129 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 129 V C 2.244 178.297 176.094 -0.068 0.000 1.047 129 V CA 1.283 63.601 62.300 0.030 0.000 1.015 129 V CB -0.639 31.282 31.823 0.162 0.000 0.642 129 V HN 0.412 nan 8.190 nan 0.000 0.446 130 I N 0.065 120.514 120.570 -0.202 0.000 2.151 130 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 130 I C 2.638 178.605 176.117 -0.249 0.000 1.080 130 I CA 1.841 62.866 61.300 -0.459 0.000 1.339 130 I CB -1.319 36.230 38.000 -0.751 0.000 1.039 130 I HN 0.476 nan 8.210 nan 0.000 0.409 131 Q N -0.492 119.214 119.800 -0.155 0.000 2.084 131 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 131 Q C 2.287 178.275 176.000 -0.020 0.000 0.978 131 Q CA 1.593 57.327 55.803 -0.114 0.000 0.844 131 Q CB -0.303 28.393 28.738 -0.071 0.000 0.898 131 Q HN 0.442 nan 8.270 nan 0.000 0.426 132 F N 1.021 120.916 119.950 -0.091 0.000 2.146 132 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 132 F C 2.153 177.964 175.800 0.018 0.000 1.096 132 F CA 1.297 59.277 58.000 -0.033 0.000 1.275 132 F CB -0.191 38.783 39.000 -0.043 0.000 1.008 132 F HN -0.014 nan 8.300 nan 0.000 0.480 133 A N -0.319 122.522 122.820 0.035 0.000 1.969 133 A HA 0.051 4.371 4.320 -0.001 0.000 0.218 133 A C 2.277 179.945 177.584 0.139 0.000 1.169 133 A CA 1.493 53.510 52.037 -0.033 0.000 0.635 133 A CB -1.485 17.367 19.000 -0.246 0.000 0.810 133 A HN 0.485 nan 8.150 nan 0.000 0.445 134 G N -1.931 106.946 108.800 0.130 0.000 3.020 134 G HA2 0.196 4.156 3.960 -0.001 0.000 0.217 134 G HA3 0.196 4.156 3.960 -0.001 0.000 0.217 134 G C 0.291 175.241 174.900 0.083 0.000 1.144 134 G CA 0.358 45.597 45.100 0.232 0.000 0.760 134 G HN 0.348 nan 8.290 nan 0.000 0.548 135 N N -0.582 118.106 118.700 -0.020 0.000 2.727 135 N HA -0.150 4.589 4.740 -0.001 0.000 0.251 135 N C -0.136 175.317 175.510 -0.096 0.000 1.040 135 N CA 1.187 54.225 53.050 -0.021 0.000 0.712 135 N CB -1.624 36.907 38.487 0.073 0.000 0.912 135 N HN 0.748 nan 8.380 nan 0.000 0.545 136 V N -3.118 116.658 119.914 -0.230 0.000 3.130 136 V HA 0.752 4.872 4.120 -0.001 0.000 0.310 136 V C 0.334 176.261 176.094 -0.279 0.000 1.158 136 V CA -1.175 60.900 62.300 -0.375 0.000 1.029 136 V CB 2.611 34.030 31.823 -0.673 0.000 1.057 136 V HN 0.045 nan 8.190 nan 0.000 0.436 137 I N 2.716 123.123 120.570 -0.270 0.000 2.307 137 I HA 0.723 4.892 4.170 -0.001 0.000 0.289 137 I C 0.710 176.730 176.117 -0.162 0.000 1.021 137 I CA -0.224 60.970 61.300 -0.177 0.000 1.224 137 I CB 1.235 39.153 38.000 -0.135 0.000 1.376 137 I HN 0.967 nan 8.210 nan 0.000 0.470 138 A N 4.598 127.334 122.820 -0.140 0.000 2.271 138 A HA 0.813 5.133 4.320 -0.001 0.000 0.288 138 A C 0.755 178.329 177.584 -0.016 0.000 1.094 138 A CA 0.101 52.082 52.037 -0.094 0.000 0.828 138 A CB 0.662 19.577 19.000 -0.142 0.000 1.091 138 A HN 0.774 nan 8.150 nan 0.000 0.493 139 G N -0.015 108.811 108.800 0.043 0.000 2.992 139 G HA2 0.142 4.102 3.960 -0.001 0.000 0.201 139 G HA3 0.142 4.102 3.960 -0.001 0.000 0.201 139 G C 0.371 175.327 174.900 0.094 0.000 2.057 139 G CA -0.141 44.997 45.100 0.064 0.000 0.800 139 G HN 0.809 nan 8.290 nan 0.000 0.700 140 N N 0.666 119.444 118.700 0.130 0.000 2.520 140 N HA 0.185 4.924 4.740 -0.001 0.000 0.273 140 N C 0.273 175.932 175.510 0.250 0.000 1.155 140 N CA 0.078 53.221 53.050 0.154 0.000 0.967 140 N CB 1.645 40.212 38.487 0.132 0.000 1.092 140 N HN 0.298 nan 8.380 nan 0.000 0.457 141 V N 0.553 120.619 119.914 0.253 0.000 2.991 141 V HA 0.192 4.311 4.120 -0.001 0.000 0.355 141 V C 1.362 177.650 176.094 0.323 0.000 1.384 141 V CA -0.400 62.136 62.300 0.394 0.000 1.171 141 V CB -0.280 31.766 31.823 0.372 0.000 1.190 141 V HN 0.555 nan 8.190 nan 0.000 0.540 142 T N 1.959 116.643 114.554 0.216 0.000 2.653 142 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 142 T C 2.008 176.804 174.700 0.161 0.000 1.035 142 T CA 2.629 64.820 62.100 0.153 0.000 1.154 142 T CB -0.548 68.388 68.868 0.113 0.000 0.862 142 T HN 0.765 nan 8.240 nan 0.000 0.441 143 G N 0.502 109.427 108.800 0.208 0.000 2.446 143 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 143 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 143 G C 1.374 176.400 174.900 0.210 0.000 1.168 143 G CA 0.684 45.945 45.100 0.269 0.000 0.771 143 G HN 0.473 nan 8.290 nan 0.000 0.551 144 F N 2.456 122.461 119.950 0.092 0.000 2.146 144 F HA 0.153 4.679 4.527 -0.001 0.000 0.298 144 F C 2.775 178.529 175.800 -0.077 0.000 1.096 144 F CA 1.028 58.920 58.000 -0.180 0.000 1.275 144 F CB -0.463 38.679 39.000 0.237 0.000 1.008 144 F HN 0.232 nan 8.300 nan 0.000 0.480 145 A N -0.305 122.481 122.820 -0.057 0.000 1.883 145 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 145 A C 2.215 179.679 177.584 -0.199 0.000 1.186 145 A CA 2.535 54.478 52.037 -0.156 0.000 0.624 145 A CB -1.493 17.505 19.000 -0.005 0.000 0.822 145 A HN 0.445 nan 8.150 nan 0.000 0.444 146 T N -0.747 113.744 114.554 -0.105 0.000 2.746 146 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 146 T C 1.620 176.240 174.700 -0.132 0.000 1.039 146 T CA 1.511 63.562 62.100 -0.082 0.000 1.142 146 T CB -0.429 68.441 68.868 0.004 0.000 0.866 146 T HN 0.530 nan 8.240 nan 0.000 0.444 147 F N 1.728 121.479 119.950 -0.332 0.000 2.102 147 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 147 F C 1.939 177.541 175.800 -0.330 0.000 1.105 147 F CA 0.843 58.621 58.000 -0.371 0.000 1.239 147 F CB -0.544 37.970 39.000 -0.809 0.000 0.991 147 F HN 0.014 nan 8.300 nan 0.000 0.474 148 L N 0.841 121.674 121.223 -0.649 0.000 2.056 148 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 148 L C 2.625 179.268 176.870 -0.378 0.000 1.078 148 L CA 2.121 56.593 54.840 -0.612 0.000 0.749 148 L CB -1.258 40.398 42.059 -0.672 0.000 0.901 148 L HN 0.438 nan 8.230 nan 0.000 0.433 149 Q N -0.757 118.860 119.800 -0.304 0.000 2.030 149 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 149 Q C 1.876 177.755 176.000 -0.203 0.000 0.986 149 Q CA 2.122 57.800 55.803 -0.209 0.000 0.843 149 Q CB -0.089 28.553 28.738 -0.160 0.000 0.904 149 Q HN 0.544 nan 8.270 nan 0.000 0.420 150 N N -0.185 118.388 118.700 -0.213 0.000 2.223 150 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 150 N C 1.390 176.776 175.510 -0.206 0.000 1.016 150 N CA 0.965 53.909 53.050 -0.176 0.000 0.863 150 N CB -0.390 38.026 38.487 -0.118 0.000 0.983 150 N HN 0.282 nan 8.380 nan 0.000 0.429 151 F N 1.458 121.116 119.950 -0.487 0.000 2.206 151 F HA 0.105 4.632 4.527 -0.001 0.000 0.298 151 F C 2.232 177.852 175.800 -0.299 0.000 1.090 151 F CA 1.093 58.821 58.000 -0.453 0.000 1.323 151 F CB -0.633 37.914 39.000 -0.755 0.000 1.028 151 F HN 0.006 nan 8.300 nan 0.000 0.492 152 G N 0.377 109.024 108.800 -0.255 0.000 2.545 152 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.222 152 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.222 152 G C 1.468 176.160 174.900 -0.346 0.000 1.126 152 G CA 1.448 46.376 45.100 -0.288 0.000 0.754 152 G HN 0.388 nan 8.290 nan 0.000 0.583 153 N N 0.591 119.113 118.700 -0.298 0.000 2.025 153 N HA -0.038 4.702 4.740 -0.001 0.000 0.194 153 N C 2.378 177.704 175.510 -0.306 0.000 1.044 153 N CA 1.643 54.539 53.050 -0.257 0.000 0.851 153 N CB -0.689 37.686 38.487 -0.187 0.000 1.036 153 N HN 0.282 nan 8.380 nan 0.000 0.422 154 G N 0.483 109.055 108.800 -0.380 0.000 2.418 154 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 154 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 154 G C 1.471 176.080 174.900 -0.485 0.000 1.158 154 G CA 0.607 45.470 45.100 -0.395 0.000 0.771 154 G HN 0.216 nan 8.290 nan 0.000 0.545 155 L N 1.295 122.093 121.223 -0.709 0.000 1.994 155 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 155 L C 2.963 179.499 176.870 -0.555 0.000 1.071 155 L CA 2.594 57.049 54.840 -0.641 0.000 0.745 155 L CB -0.856 40.796 42.059 -0.678 0.000 0.892 155 L HN 0.259 nan 8.230 nan 0.000 0.431 156 S N -0.890 114.522 115.700 -0.480 0.000 2.399 156 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 156 S C 2.097 176.502 174.600 -0.324 0.000 1.022 156 S CA 1.165 59.122 58.200 -0.406 0.000 0.983 156 S CB -0.436 62.578 63.200 -0.311 0.000 0.803 156 S HN 0.608 nan 8.310 nan 0.000 0.480 157 A N 1.371 124.024 122.820 -0.279 0.000 1.929 157 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 157 A C 2.176 179.644 177.584 -0.194 0.000 1.176 157 A CA 1.330 53.245 52.037 -0.203 0.000 0.628 157 A CB -0.540 18.360 19.000 -0.166 0.000 0.816 157 A HN 0.549 nan 8.150 nan 0.000 0.444 158 E N -0.084 119.976 120.200 -0.233 0.000 2.072 158 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 158 E C 2.056 178.497 176.600 -0.265 0.000 0.985 158 E CA 1.190 57.481 56.400 -0.182 0.000 0.801 158 E CB -0.448 29.185 29.700 -0.111 0.000 0.750 158 E HN 0.683 nan 8.360 nan 0.000 0.452 159 M N 0.280 119.559 119.600 -0.536 0.000 2.296 159 M HA -0.112 4.368 4.480 -0.001 0.000 0.265 159 M C 0.975 177.098 176.300 -0.294 0.000 1.064 159 M CA 0.998 55.908 55.300 -0.650 0.000 1.109 159 M CB -0.395 31.666 32.600 -0.899 0.000 1.396 159 M HN -0.003 nan 8.290 nan 0.000 0.430 160 N N 0.154 118.716 118.700 -0.230 0.000 2.370 160 N HA 0.002 4.741 4.740 -0.001 0.000 0.198 160 N C 0.906 176.365 175.510 -0.085 0.000 1.156 160 N CA 0.123 53.090 53.050 -0.139 0.000 0.839 160 N CB 0.224 38.631 38.487 -0.133 0.000 0.989 160 N HN 0.253 nan 8.380 nan 0.000 0.468 161 K N -0.452 119.905 120.400 -0.071 0.000 2.418 161 K HA 0.090 4.409 4.320 -0.001 0.000 0.195 161 K C 0.045 176.644 176.600 -0.002 0.000 1.035 161 K CA 0.716 56.986 56.287 -0.029 0.000 1.003 161 K CB 0.446 32.938 32.500 -0.013 0.000 0.793 161 K HN 0.059 nan 8.250 nan 0.000 0.494 162 T N -0.085 114.471 114.554 0.003 0.000 2.883 162 T HA 0.198 4.547 4.350 -0.001 0.000 0.296 162 T C -0.103 174.608 174.700 0.018 0.000 1.117 162 T CA -0.751 61.366 62.100 0.028 0.000 1.006 162 T CB 2.030 70.941 68.868 0.070 0.000 1.191 162 T HN -0.157 nan 8.240 nan 0.000 0.508 163 Q N -0.088 119.728 119.800 0.027 0.000 2.198 163 Q HA 0.466 4.805 4.340 -0.001 0.000 0.209 163 Q C 0.197 176.223 176.000 0.042 0.000 0.848 163 Q CA -0.135 55.682 55.803 0.023 0.000 0.974 163 Q CB 0.841 29.588 28.738 0.015 0.000 1.115 163 Q HN 0.693 nan 8.270 nan 0.000 0.494 164 A N 0.699 123.558 122.820 0.065 0.000 2.347 164 A HA 0.586 4.906 4.320 -0.001 0.000 0.301 164 A C -0.130 177.533 177.584 0.132 0.000 1.163 164 A CA -0.720 51.365 52.037 0.081 0.000 0.860 164 A CB 0.625 19.667 19.000 0.069 0.000 1.367 164 A HN 0.081 nan 8.150 nan 0.000 0.461 165 N N -0.053 118.726 118.700 0.131 0.000 2.353 165 N HA 0.172 4.911 4.740 -0.001 0.000 0.248 165 N C -1.247 174.426 175.510 0.271 0.000 1.240 165 N CA 0.915 54.087 53.050 0.203 0.000 0.862 165 N CB -0.051 38.478 38.487 0.070 0.000 1.086 165 N HN 0.553 nan 8.380 nan 0.000 0.453 166 Y N 1.843 122.285 120.300 0.236 0.000 2.331 166 Y HA 0.315 4.865 4.550 -0.001 0.000 0.334 166 Y C -0.567 175.542 175.900 0.347 0.000 0.960 166 Y CA -1.023 57.206 58.100 0.216 0.000 1.130 166 Y CB 0.725 39.265 38.460 0.133 0.000 1.164 166 Y HN 0.408 nan 8.280 nan 0.000 0.458 167 N N 4.744 123.437 118.700 -0.012 0.000 2.513 167 N HA 0.065 4.805 4.740 -0.001 0.000 0.268 167 N C -1.676 173.972 175.510 0.230 0.000 1.180 167 N CA 0.239 53.391 53.050 0.169 0.000 0.948 167 N CB 0.705 39.293 38.487 0.168 0.000 1.083 167 N HN 0.670 nan 8.380 nan 0.000 0.455 168 Y N 2.349 122.803 120.300 0.255 0.000 2.331 168 Y HA 0.424 4.974 4.550 -0.001 0.000 0.326 168 Y C -1.624 174.402 175.900 0.210 0.000 1.020 168 Y CA -0.857 57.423 58.100 0.300 0.000 1.136 168 Y CB 0.594 39.383 38.460 0.550 0.000 1.157 168 Y HN 0.327 nan 8.280 nan 0.000 0.444 169 L N 5.994 127.102 121.223 -0.192 0.000 2.330 169 L HA 0.489 4.829 4.340 -0.001 0.000 0.271 169 L C -1.368 175.227 176.870 -0.458 0.000 1.013 169 L CA -0.794 53.887 54.840 -0.264 0.000 0.816 169 L CB 1.467 43.292 42.059 -0.390 0.000 1.287 169 L HN 0.534 nan 8.230 nan 0.000 0.435 170 Y N 1.277 121.373 120.300 -0.340 0.000 2.345 170 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 170 Y C -0.047 175.788 175.900 -0.108 0.000 0.959 170 Y CA -0.725 57.221 58.100 -0.257 0.000 1.204 170 Y CB 1.800 40.145 38.460 -0.192 0.000 1.135 170 Y HN 0.571 nan 8.280 nan 0.000 0.477 171 A N 6.290 129.022 122.820 -0.147 0.000 2.277 171 A HA 0.700 5.020 4.320 -0.001 0.000 0.318 171 A C -1.429 176.227 177.584 0.120 0.000 1.339 171 A CA -0.438 51.552 52.037 -0.078 0.000 0.875 171 A CB -0.243 18.657 19.000 -0.167 0.000 1.158 171 A HN 0.793 nan 8.150 nan 0.000 0.514 172 Y N 0.108 120.295 120.300 -0.187 0.000 2.725 172 Y HA 0.792 5.341 4.550 -0.001 0.000 0.333 172 Y C -0.312 175.474 175.900 -0.190 0.000 1.242 172 Y CA -0.605 57.390 58.100 -0.175 0.000 1.059 172 Y CB 0.923 39.239 38.460 -0.241 0.000 1.306 172 Y HN 0.701 nan 8.280 nan 0.000 0.454 173 S N 0.203 115.856 115.700 -0.079 0.000 2.599 173 S HA 0.835 5.304 4.470 -0.001 0.000 0.287 173 S C -0.870 173.729 174.600 -0.001 0.000 1.105 173 S CA -0.186 57.944 58.200 -0.118 0.000 0.899 173 S CB 1.713 64.966 63.200 0.088 0.000 1.100 173 S HN 1.302 nan 8.310 nan 0.000 0.482 174 T N -0.821 113.672 114.554 -0.103 0.000 2.887 174 T HA 0.608 4.958 4.350 -0.001 0.000 0.288 174 T C -1.253 173.289 174.700 -0.262 0.000 1.021 174 T CA -0.725 61.382 62.100 0.011 0.000 1.000 174 T CB 1.236 70.270 68.868 0.277 0.000 1.034 174 T HN 0.770 nan 8.240 nan 0.000 0.467 175 H N 2.200 121.342 119.070 0.120 0.000 2.953 175 H HA 0.295 4.850 4.556 -0.001 0.000 0.290 175 H C -1.168 174.266 175.328 0.177 0.000 1.113 175 H CA -0.694 55.514 56.048 0.267 0.000 1.454 175 H CB 1.025 30.906 29.762 0.199 0.000 1.525 175 H HN 0.654 nan 8.280 nan 0.000 0.505 176 D N 3.782 124.340 120.400 0.263 0.000 2.280 176 D HA 0.217 4.857 4.640 -0.001 0.000 0.243 176 D C 0.148 176.263 176.300 -0.307 0.000 1.129 176 D CA -0.409 53.539 54.000 -0.086 0.000 0.848 176 D CB 2.002 42.903 40.800 0.167 0.000 1.107 176 D HN 0.354 nan 8.370 nan 0.000 0.471 177 L N 3.618 124.425 121.223 -0.694 0.000 2.384 177 L HA 0.375 4.715 4.340 -0.001 0.000 0.261 177 L C -0.896 175.566 176.870 -0.680 0.000 1.024 177 L CA -0.450 54.062 54.840 -0.545 0.000 0.899 177 L CB 0.108 42.001 42.059 -0.277 0.000 1.243 177 L HN 0.162 nan 8.230 nan 0.000 0.449 178 F N -0.450 119.139 119.950 -0.602 0.000 2.631 178 F HA 0.517 5.044 4.527 -0.001 0.000 0.328 178 F C 0.367 175.898 175.800 -0.449 0.000 1.067 178 F CA -1.086 56.615 58.000 -0.498 0.000 0.969 178 F CB 1.449 40.167 39.000 -0.469 0.000 1.332 178 F HN 0.212 nan 8.300 nan 0.000 0.490 179 Q N 1.142 121.038 119.800 0.161 0.000 2.286 179 Q HA 0.263 4.602 4.340 -0.001 0.000 0.257 179 Q C -0.755 175.521 176.000 0.461 0.000 0.941 179 Q CA -0.702 55.242 55.803 0.235 0.000 0.912 179 Q CB 1.080 29.913 28.738 0.159 0.000 1.192 179 Q HN 0.597 nan 8.270 nan 0.000 0.410 180 D N 0.203 120.896 120.400 0.488 0.000 2.398 180 D HA -0.045 4.594 4.640 -0.001 0.000 0.247 180 D C 1.069 177.426 176.300 0.095 0.000 1.227 180 D CA -0.122 54.076 54.000 0.330 0.000 0.980 180 D CB 0.442 41.403 40.800 0.269 0.000 1.106 180 D HN 0.562 nan 8.370 nan 0.000 0.493 181 T N -2.286 112.243 114.554 -0.042 0.000 2.822 181 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 181 T C 1.650 176.342 174.700 -0.014 0.000 1.064 181 T CA 1.483 63.540 62.100 -0.072 0.000 1.131 181 T CB -0.692 68.107 68.868 -0.114 0.000 0.858 181 T HN 0.311 nan 8.240 nan 0.000 0.483 182 S N 1.605 117.315 115.700 0.016 0.000 2.374 182 S HA 0.359 4.829 4.470 -0.001 0.000 0.207 182 S C 1.853 176.477 174.600 0.041 0.000 1.042 182 S CA 0.945 59.161 58.200 0.027 0.000 1.034 182 S CB -0.805 62.418 63.200 0.038 0.000 1.018 182 S HN 0.885 nan 8.310 nan 0.000 0.419 183 G N 0.996 109.836 108.800 0.067 0.000 4.791 183 G HA2 0.107 4.066 3.960 -0.001 0.000 0.219 183 G HA3 0.107 4.066 3.960 -0.001 0.000 0.219 183 G C -0.737 174.220 174.900 0.096 0.000 0.699 183 G CA -0.588 44.557 45.100 0.074 0.000 1.017 183 G HN 0.256 nan 8.290 nan 0.000 0.670 184 N N 0.801 119.578 118.700 0.128 0.000 2.405 184 N HA 0.464 5.204 4.740 -0.001 0.000 0.299 184 N C 0.020 175.654 175.510 0.206 0.000 1.075 184 N CA -0.343 52.797 53.050 0.150 0.000 0.884 184 N CB 2.819 41.392 38.487 0.143 0.000 1.194 184 N HN -0.085 nan 8.380 nan 0.000 0.491 185 V N 2.968 122.983 119.914 0.169 0.000 2.637 185 V HA 0.171 4.290 4.120 -0.001 0.000 0.296 185 V C 0.044 176.253 176.094 0.192 0.000 1.046 185 V CA 0.060 62.422 62.300 0.105 0.000 1.066 185 V CB -0.729 31.115 31.823 0.034 0.000 0.968 185 V HN 0.512 nan 8.190 nan 0.000 0.483 186 F N 4.002 124.058 119.950 0.177 0.000 2.556 186 F HA 0.723 5.249 4.527 -0.001 0.000 0.327 186 F C -0.959 174.964 175.800 0.205 0.000 1.059 186 F CA -1.632 56.476 58.000 0.180 0.000 0.953 186 F CB 1.239 40.358 39.000 0.198 0.000 1.227 186 F HN 0.413 nan 8.300 nan 0.000 0.478 187 Y N 2.681 123.125 120.300 0.240 0.000 2.342 187 Y HA 0.444 4.994 4.550 -0.001 0.000 0.338 187 Y C -0.974 175.124 175.900 0.330 0.000 0.965 187 Y CA -1.947 56.246 58.100 0.154 0.000 1.159 187 Y CB 1.124 39.614 38.460 0.050 0.000 1.157 187 Y HN 0.814 nan 8.280 nan 0.000 0.486 188 K N 9.462 130.005 120.400 0.239 0.000 2.449 188 K HA 0.449 4.769 4.320 -0.001 0.000 0.257 188 K C -3.115 173.406 176.600 -0.131 0.000 0.989 188 K CA -2.187 54.139 56.287 0.063 0.000 0.916 188 K CB 1.225 33.968 32.500 0.405 0.000 1.136 188 K HN 0.373 nan 8.250 nan 0.000 0.439 189 P HA 0.300 nan 4.420 nan 0.000 0.292 189 P C -1.227 176.056 177.300 -0.029 0.000 1.287 189 P CA -0.510 62.451 63.100 -0.232 0.000 0.800 189 P CB 1.132 32.752 31.700 -0.132 0.000 0.945 190 R N 2.421 122.880 120.500 -0.068 0.000 2.637 190 R HA 0.569 4.908 4.340 -0.001 0.000 0.291 190 R C -0.852 175.450 176.300 0.003 0.000 0.963 190 R CA -0.793 55.323 56.100 0.026 0.000 0.901 190 R CB 1.808 32.104 30.300 -0.006 0.000 1.160 190 R HN 0.425 nan 8.270 nan 0.000 0.457 191 F N 3.894 123.757 119.950 -0.145 0.000 2.427 191 F HA 0.536 5.062 4.527 -0.001 0.000 0.346 191 F C -1.405 174.190 175.800 -0.343 0.000 1.120 191 F CA -0.603 57.240 58.000 -0.261 0.000 1.033 191 F CB 0.737 39.463 39.000 -0.456 0.000 1.126 191 F HN 0.256 nan 8.300 nan 0.000 0.462 192 L N 7.373 128.018 121.223 -0.963 0.000 2.455 192 L HA 0.543 4.882 4.340 -0.001 0.000 0.264 192 L C -1.287 175.124 176.870 -0.764 0.000 0.968 192 L CA -0.752 53.590 54.840 -0.830 0.000 0.827 192 L CB 2.320 43.706 42.059 -1.122 0.000 1.317 192 L HN 0.449 nan 8.230 nan 0.000 0.407 193 I N 2.592 123.030 120.570 -0.221 0.000 2.439 193 I HA 0.401 4.571 4.170 -0.001 0.000 0.285 193 I C -1.108 175.352 176.117 0.571 0.000 1.021 193 I CA -0.511 60.835 61.300 0.076 0.000 1.091 193 I CB 1.483 39.537 38.000 0.089 0.000 1.242 193 I HN 0.378 nan 8.210 nan 0.000 0.439 194 Y N 3.148 123.591 120.300 0.240 0.000 2.468 194 Y HA 0.790 5.340 4.550 -0.001 0.000 0.342 194 Y C 0.717 176.633 175.900 0.027 0.000 1.021 194 Y CA -1.647 56.545 58.100 0.154 0.000 1.079 194 Y CB 2.479 41.044 38.460 0.175 0.000 1.226 194 Y HN 0.607 nan 8.280 nan 0.000 0.460 195 G N 0.565 109.241 108.800 -0.207 0.000 2.719 195 G HA2 0.536 4.496 3.960 -0.001 0.000 0.298 195 G HA3 0.536 4.496 3.960 -0.001 0.000 0.298 195 G C -0.950 173.853 174.900 -0.162 0.000 1.433 195 G CA -0.478 44.486 45.100 -0.227 0.000 1.034 195 G HN 0.637 nan 8.290 nan 0.000 0.517 196 T N -0.378 114.202 114.554 0.043 0.000 2.590 196 T HA 0.790 5.139 4.350 -0.001 0.000 0.282 196 T C -1.206 173.660 174.700 0.277 0.000 0.989 196 T CA -0.450 61.709 62.100 0.100 0.000 1.091 196 T CB 1.249 70.144 68.868 0.046 0.000 1.460 196 T HN 1.165 nan 8.240 nan 0.000 0.499 197 H N -1.408 117.795 119.070 0.221 0.000 3.037 197 H HA 0.663 5.218 4.556 -0.001 0.000 0.355 197 H C -1.849 173.660 175.328 0.301 0.000 1.263 197 H CA -0.931 55.299 56.048 0.303 0.000 1.129 197 H CB 0.423 30.314 29.762 0.216 0.000 1.861 197 H HN 0.428 nan 8.280 nan 0.000 0.546 198 F N 1.637 121.827 119.950 0.399 0.000 2.410 198 F HA 0.380 4.907 4.527 -0.000 0.000 0.349 198 F C 0.550 176.516 175.800 0.277 0.000 1.117 198 F CA -0.724 57.453 58.000 0.295 0.000 1.104 198 F CB 1.505 40.641 39.000 0.227 0.000 1.122 198 F HN 0.360 nan 8.300 nan 0.000 0.483 199 K N 1.552 122.119 120.400 0.278 0.000 2.219 199 K HA 0.041 4.360 4.320 -0.001 0.000 0.258 199 K C 0.928 177.634 176.600 0.175 0.000 1.008 199 K CA -0.412 56.006 56.287 0.219 0.000 0.928 199 K CB 0.672 33.228 32.500 0.094 0.000 0.983 199 K HN 0.524 nan 8.250 nan 0.000 0.484 200 Q N 2.012 121.885 119.800 0.123 0.000 2.197 200 Q HA -0.235 4.104 4.340 -0.001 0.000 0.207 200 Q C 1.539 177.568 176.000 0.049 0.000 0.984 200 Q CA 1.985 57.834 55.803 0.076 0.000 0.869 200 Q CB 0.036 28.804 28.738 0.050 0.000 0.906 200 Q HN 0.647 nan 8.270 nan 0.000 0.426 201 E N -0.390 119.833 120.200 0.038 0.000 2.347 201 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 201 E C 1.237 177.852 176.600 0.024 0.000 1.008 201 E CA 1.016 57.424 56.400 0.014 0.000 0.852 201 E CB -0.176 29.520 29.700 -0.008 0.000 0.783 201 E HN 0.611 nan 8.360 nan 0.000 0.505 202 Q N 0.360 120.201 119.800 0.068 0.000 2.360 202 Q HA 0.127 4.467 4.340 -0.001 0.000 0.202 202 Q C 1.661 177.832 176.000 0.286 0.000 0.915 202 Q CA -0.024 55.862 55.803 0.138 0.000 0.943 202 Q CB 0.304 29.088 28.738 0.076 0.000 1.064 202 Q HN 0.222 nan 8.270 nan 0.000 0.511 203 K N 1.357 121.841 120.400 0.139 0.000 2.147 203 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 203 K C 1.923 178.478 176.600 -0.076 0.000 1.049 203 K CA 1.265 57.531 56.287 -0.035 0.000 0.936 203 K CB -0.014 32.417 32.500 -0.115 0.000 0.722 203 K HN 0.217 nan 8.250 nan 0.000 0.446 204 K N 1.032 121.420 120.400 -0.019 0.000 2.211 204 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 204 K C 1.841 178.432 176.600 -0.016 0.000 1.047 204 K CA 1.380 57.647 56.287 -0.033 0.000 0.935 204 K CB -0.426 32.064 32.500 -0.017 0.000 0.728 204 K HN 0.068 nan 8.250 nan 0.000 0.452 205 I N 2.060 122.666 120.570 0.060 0.000 2.335 205 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 205 I C 2.576 178.710 176.117 0.029 0.000 1.129 205 I CA 1.179 62.540 61.300 0.101 0.000 1.402 205 I CB -0.457 37.706 38.000 0.271 0.000 1.069 205 I HN 0.329 nan 8.210 nan 0.000 0.424 206 A N 0.276 123.058 122.820 -0.063 0.000 2.178 206 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 206 A C 1.860 179.347 177.584 -0.161 0.000 1.157 206 A CA 1.906 53.836 52.037 -0.180 0.000 0.689 206 A CB -0.828 17.943 19.000 -0.383 0.000 0.787 206 A HN 0.534 nan 8.150 nan 0.000 0.465 207 T N -3.578 110.904 114.554 -0.120 0.000 3.252 207 T HA 0.249 4.599 4.350 -0.001 0.000 0.286 207 T C 0.910 175.559 174.700 -0.084 0.000 1.013 207 T CA 0.494 62.527 62.100 -0.112 0.000 0.914 207 T CB -0.125 68.675 68.868 -0.114 0.000 1.131 207 T HN 0.484 nan 8.240 nan 0.000 0.529 208 S N -0.871 114.788 115.700 -0.069 0.000 2.539 208 S HA 0.109 4.579 4.470 -0.001 0.000 0.221 208 S C 1.822 176.373 174.600 -0.082 0.000 0.987 208 S CA -0.169 57.995 58.200 -0.060 0.000 0.929 208 S CB -0.860 62.322 63.200 -0.031 0.000 0.832 208 S HN 0.498 nan 8.310 nan 0.000 0.492 209 C N 1.880 121.124 119.300 -0.094 0.000 2.410 209 C HA 0.137 4.596 4.460 -0.001 0.000 0.281 209 C C 2.965 177.863 174.990 -0.154 0.000 1.318 209 C CA 1.035 59.984 59.018 -0.115 0.000 1.776 209 C CB -1.512 26.154 27.740 -0.123 0.000 1.942 209 C HN 0.814 nan 8.230 nan 0.000 0.508 210 A N 0.227 122.958 122.820 -0.148 0.000 2.147 210 A HA 0.163 4.483 4.320 -0.001 0.000 0.211 210 A C 1.252 178.686 177.584 -0.251 0.000 1.160 210 A CA 0.737 52.670 52.037 -0.174 0.000 0.781 210 A CB -0.330 18.608 19.000 -0.104 0.000 0.842 210 A HN 0.620 nan 8.150 nan 0.000 0.475 211 S N -1.604 113.978 115.700 -0.198 0.000 2.601 211 S HA 0.433 4.903 4.470 -0.001 0.000 0.271 211 S C 0.202 174.645 174.600 -0.263 0.000 1.305 211 S CA -0.316 57.795 58.200 -0.149 0.000 1.022 211 S CB 0.295 63.464 63.200 -0.051 0.000 0.940 211 S HN 0.299 nan 8.310 nan 0.000 0.525 212 Y N 0.042 120.340 120.300 -0.004 0.000 2.482 212 Y HA 0.247 4.796 4.550 -0.001 0.000 0.270 212 Y C 1.665 177.564 175.900 -0.000 0.000 1.152 212 Y CA -0.160 57.940 58.100 -0.000 0.000 1.292 212 Y CB 0.061 38.521 38.460 0.000 0.000 1.070 212 Y HN 0.691 nan 8.280 nan 0.000 0.528 213 Q N 2.511 122.370 119.800 0.099 0.000 2.392 213 Q HA 0.004 4.344 4.340 -0.001 0.000 0.262 213 Q C 0.027 176.046 176.000 0.032 0.000 1.003 213 Q CA -0.309 55.528 55.803 0.057 0.000 0.888 213 Q CB 0.664 29.422 28.738 0.034 0.000 1.260 213 Q HN 0.502 nan 8.270 nan 0.000 0.435 214 E N 0.785 121.002 120.200 0.028 0.000 2.373 214 E HA 0.295 4.644 4.350 -0.001 0.000 0.267 214 E C -0.765 175.840 176.600 0.008 0.000 1.032 214 E CA -0.632 55.779 56.400 0.018 0.000 0.889 214 E CB 0.927 30.637 29.700 0.017 0.000 0.984 214 E HN 0.305 nan 8.360 nan 0.000 0.425 215 V N 0.309 120.227 119.914 0.006 0.000 2.656 215 V HA 0.438 4.558 4.120 -0.001 0.000 0.307 215 V C -0.767 175.332 176.094 0.008 0.000 1.051 215 V CA -1.204 61.100 62.300 0.007 0.000 0.893 215 V CB 1.516 33.346 31.823 0.012 0.000 0.999 215 V HN 0.721 nan 8.190 nan 0.000 0.426 216 N N 3.617 122.315 118.700 -0.004 0.000 2.430 216 N HA 0.570 5.310 4.740 -0.001 0.000 0.265 216 N C -0.855 174.646 175.510 -0.015 0.000 1.100 216 N CA -0.233 52.804 53.050 -0.022 0.000 0.961 216 N CB 0.843 39.301 38.487 -0.049 0.000 1.075 216 N HN 0.724 nan 8.380 nan 0.000 0.478 217 L N 2.228 123.452 121.223 0.002 0.000 2.280 217 L HA 0.419 4.759 4.340 -0.001 0.000 0.287 217 L C 0.006 176.838 176.870 -0.063 0.000 1.023 217 L CA -0.308 54.573 54.840 0.068 0.000 0.819 217 L CB 1.207 43.346 42.059 0.134 0.000 1.212 217 L HN 0.548 nan 8.230 nan 0.000 0.420 218 E N 4.309 124.311 120.200 -0.331 0.000 2.761 218 E HA 0.389 4.738 4.350 -0.001 0.000 0.266 218 E C -1.768 174.448 176.600 -0.640 0.000 1.097 218 E CA -0.369 55.813 56.400 -0.363 0.000 0.773 218 E CB 0.815 30.330 29.700 -0.309 0.000 1.453 218 E HN 0.362 nan 8.360 nan 0.000 0.388 219 F N 0.852 120.650 119.950 -0.254 0.000 2.539 219 F HA 0.460 4.987 4.527 -0.001 0.000 0.318 219 F C 0.706 176.358 175.800 -0.246 0.000 1.135 219 F CA -0.795 57.022 58.000 -0.305 0.000 0.915 219 F CB 2.203 40.979 39.000 -0.373 0.000 1.176 219 F HN 0.355 nan 8.300 nan 0.000 0.440 220 G N 2.583 111.345 108.800 -0.062 0.000 2.338 220 G HA2 0.520 4.480 3.960 -0.001 0.000 0.295 220 G HA3 0.520 4.480 3.960 -0.001 0.000 0.295 220 G C -1.217 173.661 174.900 -0.037 0.000 1.132 220 G CA -0.394 44.681 45.100 -0.041 0.000 0.922 220 G HN 0.451 nan 8.290 nan 0.000 0.427 221 V N 3.502 123.394 119.914 -0.037 0.000 2.378 221 V HA 0.226 4.346 4.120 -0.001 0.000 0.288 221 V C -0.604 175.372 176.094 -0.196 0.000 1.016 221 V CA -0.921 61.330 62.300 -0.083 0.000 0.840 221 V CB 1.618 33.462 31.823 0.035 0.000 0.994 221 V HN 0.713 nan 8.190 nan 0.000 0.431 222 D N 3.412 123.611 120.400 -0.336 0.000 2.256 222 D HA 0.565 5.205 4.640 -0.001 0.000 0.250 222 D C 0.112 176.121 176.300 -0.486 0.000 1.093 222 D CA 0.196 53.955 54.000 -0.403 0.000 0.882 222 D CB 1.708 42.231 40.800 -0.462 0.000 1.185 222 D HN 0.745 nan 8.370 nan 0.000 0.437 223 T N -0.402 114.010 114.554 -0.236 0.000 2.893 223 T HA 0.712 5.061 4.350 -0.001 0.000 0.291 223 T C -0.786 174.005 174.700 0.151 0.000 1.028 223 T CA -0.846 61.141 62.100 -0.188 0.000 0.995 223 T CB 1.561 70.119 68.868 -0.516 0.000 1.051 223 T HN 0.181 nan 8.240 nan 0.000 0.470 224 V N 0.710 120.789 119.914 0.275 0.000 3.048 224 V HA 0.910 5.029 4.120 -0.001 0.000 0.303 224 V C -0.285 175.906 176.094 0.163 0.000 1.214 224 V CA 0.616 63.038 62.300 0.203 0.000 0.984 224 V CB 1.716 33.659 31.823 0.200 0.000 1.054 224 V HN 1.721 nan 8.190 nan 0.000 0.430 225 G N 2.462 111.324 108.800 0.103 0.000 2.315 225 G HA2 0.709 4.669 3.960 -0.001 0.000 0.294 225 G HA3 0.709 4.669 3.960 -0.001 0.000 0.294 225 G C -0.528 174.380 174.900 0.014 0.000 1.300 225 G CA 0.222 45.357 45.100 0.058 0.000 0.843 225 G HN 1.774 nan 8.290 nan 0.000 0.527 226 G N -1.769 107.016 108.800 -0.024 0.000 2.608 226 G HA2 0.671 4.630 3.960 -0.001 0.000 0.291 226 G HA3 0.671 4.630 3.960 -0.001 0.000 0.291 226 G C -1.141 173.866 174.900 0.179 0.000 1.425 226 G CA 0.014 45.134 45.100 0.034 0.000 0.787 226 G HN 0.918 nan 8.290 nan 0.000 0.484 227 T N 1.000 115.704 114.554 0.251 0.000 2.799 227 T HA 0.459 4.809 4.350 -0.001 0.000 0.286 227 T C -0.597 174.334 174.700 0.386 0.000 0.973 227 T CA -0.101 62.152 62.100 0.256 0.000 1.035 227 T CB 1.129 70.049 68.868 0.086 0.000 0.932 227 T HN 0.395 nan 8.240 nan 0.000 0.469 228 F N 3.302 123.355 119.950 0.171 0.000 2.471 228 F HA 0.270 4.797 4.527 -0.000 0.000 0.353 228 F C 1.053 176.787 175.800 -0.110 0.000 1.113 228 F CA -1.150 56.756 58.000 -0.157 0.000 1.262 228 F CB 0.543 39.429 39.000 -0.190 0.000 1.146 228 F HN 0.419 nan 8.300 nan 0.000 0.578 229 R N 6.890 126.754 120.500 -1.060 0.000 3.688 229 R HA 0.073 4.413 4.340 -0.001 0.000 0.194 229 R C 1.076 176.918 176.300 -0.763 0.000 1.677 229 R CA -0.047 55.574 56.100 -0.799 0.000 1.351 229 R CB -0.496 29.320 30.300 -0.806 0.000 1.338 229 R HN 0.741 nan 8.270 nan 0.000 0.731 230 I N 1.119 121.468 120.570 -0.368 0.000 2.353 230 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 230 I C 1.736 177.997 176.117 0.241 0.000 1.119 230 I CA 1.522 62.877 61.300 0.092 0.000 1.417 230 I CB 0.250 38.351 38.000 0.169 0.000 1.078 230 I HN 0.290 nan 8.210 nan 0.000 0.421 231 E N 0.845 121.087 120.200 0.070 0.000 2.038 231 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 231 E C 2.120 178.806 176.600 0.144 0.000 1.000 231 E CA 1.928 58.385 56.400 0.096 0.000 0.803 231 E CB -0.244 29.461 29.700 0.008 0.000 0.750 231 E HN 0.544 nan 8.360 nan 0.000 0.448 232 E N -0.918 119.296 120.200 0.023 0.000 2.153 232 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 232 E C 1.874 178.638 176.600 0.273 0.000 0.988 232 E CA 0.898 57.303 56.400 0.008 0.000 0.811 232 E CB -0.239 29.256 29.700 -0.341 0.000 0.746 232 E HN 0.332 nan 8.360 nan 0.000 0.466 233 Y N -0.108 120.387 120.300 0.325 0.000 2.224 233 Y HA -0.209 4.340 4.550 -0.001 0.000 0.289 233 Y C 1.517 177.550 175.900 0.222 0.000 1.146 233 Y CA 1.463 59.811 58.100 0.413 0.000 1.182 233 Y CB -0.073 38.688 38.460 0.502 0.000 0.983 233 Y HN -0.035 nan 8.280 nan 0.000 0.524 234 F N -1.154 118.915 119.950 0.198 0.000 2.698 234 F HA -0.011 4.515 4.527 -0.001 0.000 0.295 234 F C 2.381 178.207 175.800 0.042 0.000 1.124 234 F CA 0.759 58.822 58.000 0.105 0.000 1.426 234 F CB 0.115 39.228 39.000 0.189 0.000 1.120 234 F HN 0.147 nan 8.300 nan 0.000 0.583 235 S N -1.719 114.090 115.700 0.181 0.000 2.599 235 S HA 0.116 4.585 4.470 -0.001 0.000 0.236 235 S C 0.465 175.094 174.600 0.049 0.000 1.077 235 S CA -0.310 57.952 58.200 0.102 0.000 0.906 235 S CB -0.287 62.969 63.200 0.094 0.000 0.804 235 S HN 0.157 nan 8.310 nan 0.000 0.497 236 N N 1.513 120.247 118.700 0.057 0.000 2.437 236 N HA 0.381 5.121 4.740 -0.001 0.000 0.259 236 N C 0.343 175.876 175.510 0.038 0.000 0.983 236 N CA -0.182 52.900 53.050 0.052 0.000 0.937 236 N CB 1.657 40.186 38.487 0.070 0.000 1.122 236 N HN 0.144 nan 8.380 nan 0.000 0.499 237 E N 1.661 121.861 120.200 0.000 0.000 2.150 237 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 237 E C 0.988 177.586 176.600 -0.003 0.000 0.985 237 E CA 1.445 57.823 56.400 -0.037 0.000 0.814 237 E CB 0.027 29.703 29.700 -0.040 0.000 0.752 237 E HN 0.714 nan 8.360 nan 0.000 0.466 238 T N 0.206 114.785 114.554 0.043 0.000 2.684 238 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 238 T C 1.463 176.238 174.700 0.125 0.000 1.036 238 T CA 1.414 63.556 62.100 0.070 0.000 1.148 238 T CB -0.507 68.405 68.868 0.073 0.000 0.863 238 T HN 0.238 nan 8.240 nan 0.000 0.436 239 F N 2.011 121.970 119.950 0.014 0.000 2.146 239 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 239 F C 2.325 178.200 175.800 0.124 0.000 1.096 239 F CA 1.246 59.289 58.000 0.072 0.000 1.275 239 F CB -0.256 38.775 39.000 0.051 0.000 1.008 239 F HN -0.044 nan 8.300 nan 0.000 0.480 240 K N 0.386 120.754 120.400 -0.053 0.000 2.032 240 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 240 K C 2.099 178.619 176.600 -0.132 0.000 1.048 240 K CA 1.554 57.667 56.287 -0.289 0.000 0.927 240 K CB -0.084 32.039 32.500 -0.629 0.000 0.712 240 K HN 0.089 nan 8.250 nan 0.000 0.441 241 K N 1.054 121.402 120.400 -0.086 0.000 2.097 241 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 241 K C 2.075 178.679 176.600 0.006 0.000 1.050 241 K CA 1.212 57.477 56.287 -0.037 0.000 0.938 241 K CB -0.214 32.272 32.500 -0.023 0.000 0.718 241 K HN 0.263 nan 8.250 nan 0.000 0.442 242 K N 1.156 121.570 120.400 0.023 0.000 2.057 242 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 242 K C 2.049 178.736 176.600 0.144 0.000 1.049 242 K CA 1.062 57.410 56.287 0.101 0.000 0.931 242 K CB 0.088 32.666 32.500 0.129 0.000 0.714 242 K HN -0.135 nan 8.250 nan 0.000 0.440 243 V N 1.910 121.823 119.914 -0.003 0.000 2.270 243 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 243 V C 1.800 177.845 176.094 -0.081 0.000 1.043 243 V CA 2.120 64.361 62.300 -0.099 0.000 1.014 243 V CB -0.509 31.256 31.823 -0.097 0.000 0.645 243 V HN 0.370 nan 8.190 nan 0.000 0.447 244 D N 0.301 120.693 120.400 -0.013 0.000 2.123 244 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 244 D C 2.069 178.332 176.300 -0.062 0.000 0.992 244 D CA 1.271 55.246 54.000 -0.042 0.000 0.833 244 D CB -0.449 40.342 40.800 -0.014 0.000 0.954 244 D HN 0.381 nan 8.370 nan 0.000 0.455 245 N N 0.082 118.776 118.700 -0.010 0.000 2.084 245 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 245 N C 1.754 177.264 175.510 0.001 0.000 1.030 245 N CA 0.450 53.497 53.050 -0.005 0.000 0.849 245 N CB -0.675 37.839 38.487 0.045 0.000 1.012 245 N HN 0.207 nan 8.380 nan 0.000 0.423 246 F N 1.901 121.814 119.950 -0.063 0.000 2.102 246 F HA -0.064 4.463 4.527 0.000 0.000 0.298 246 F C 2.130 177.837 175.800 -0.155 0.000 1.105 246 F CA 1.123 59.113 58.000 -0.016 0.000 1.239 246 F CB -0.330 38.701 39.000 0.052 0.000 0.991 246 F HN -0.069 nan 8.300 nan 0.000 0.474 247 L N -0.178 120.903 121.223 -0.237 0.000 2.046 247 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 247 L C 2.156 178.824 176.870 -0.337 0.000 1.077 247 L CA 1.435 56.032 54.840 -0.406 0.000 0.747 247 L CB -0.928 40.846 42.059 -0.475 0.000 0.896 247 L HN 0.072 nan 8.230 nan 0.000 0.432 248 D N 0.161 120.401 120.400 -0.267 0.000 2.149 248 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 248 D C 2.179 178.283 176.300 -0.327 0.000 0.990 248 D CA 1.312 55.162 54.000 -0.251 0.000 0.839 248 D CB 0.049 40.734 40.800 -0.191 0.000 0.948 248 D HN 0.207 nan 8.370 nan 0.000 0.460 249 K N -1.044 119.089 120.400 -0.446 0.000 2.116 249 K HA -0.067 4.253 4.320 -0.001 0.000 0.203 249 K C 0.756 176.882 176.600 -0.790 0.000 1.052 249 K CA 0.769 56.640 56.287 -0.694 0.000 0.952 249 K CB 0.149 32.067 32.500 -0.970 0.000 0.729 249 K HN 0.148 nan 8.250 nan 0.000 0.446 250 Y N 0.811 120.897 120.300 -0.358 0.000 2.612 250 Y HA 0.261 4.811 4.550 -0.001 0.000 0.250 250 Y C -0.486 175.315 175.900 -0.165 0.000 1.175 250 Y CA -0.755 57.172 58.100 -0.289 0.000 1.205 250 Y CB 0.193 38.271 38.460 -0.636 0.000 1.201 250 Y HN 0.016 nan 8.280 nan 0.000 0.532 251 E N 1.591 121.705 120.200 -0.143 0.000 2.820 251 E HA 0.095 4.444 4.350 -0.001 0.000 0.251 251 E C 0.693 177.279 176.600 -0.022 0.000 0.944 251 E CA 0.207 56.525 56.400 -0.137 0.000 0.955 251 E CB 0.403 29.975 29.700 -0.213 0.000 0.904 251 E HN 0.504 nan 8.360 nan 0.000 0.513 252 G N 4.203 113.016 108.800 0.022 0.000 2.477 252 G HA2 0.174 4.133 3.960 -0.001 0.000 0.304 252 G HA3 0.174 4.133 3.960 -0.001 0.000 0.304 252 G C -0.586 174.295 174.900 -0.031 0.000 1.175 252 G CA -0.717 44.423 45.100 0.067 0.000 0.907 252 G HN 0.503 nan 8.290 nan 0.000 0.509 253 K N 0.078 120.462 120.400 -0.028 0.000 2.440 253 K HA 0.243 4.562 4.320 -0.001 0.000 0.270 253 K C 0.683 177.220 176.600 -0.105 0.000 0.980 253 K CA 0.113 56.358 56.287 -0.070 0.000 0.953 253 K CB 0.534 33.006 32.500 -0.046 0.000 0.925 253 K HN 0.537 nan 8.250 nan 0.000 0.497 254 A N 2.626 125.366 122.820 -0.134 0.000 2.520 254 A HA 0.040 4.359 4.320 -0.001 0.000 0.245 254 A C 1.390 178.822 177.584 -0.255 0.000 1.072 254 A CA -0.118 51.807 52.037 -0.185 0.000 0.761 254 A CB -0.461 18.425 19.000 -0.190 0.000 1.004 254 A HN 0.869 nan 8.150 nan 0.000 0.499 255 I N 0.157 120.534 120.570 -0.321 0.000 2.676 255 I HA -0.083 4.087 4.170 -0.001 0.000 0.259 255 I C 1.330 177.118 176.117 -0.547 0.000 1.194 255 I CA 1.542 62.568 61.300 -0.457 0.000 1.473 255 I CB -0.386 37.376 38.000 -0.397 0.000 1.096 255 I HN 0.611 nan 8.210 nan 0.000 0.443 256 D N 0.379 120.302 120.400 -0.796 0.000 2.371 256 D HA -0.190 4.449 4.640 -0.001 0.000 0.221 256 D C 1.226 177.227 176.300 -0.497 0.000 0.986 256 D CA 0.721 53.945 54.000 -1.293 0.000 0.899 256 D CB -0.589 39.545 40.800 -1.111 0.000 0.902 256 D HN 0.397 nan 8.370 nan 0.000 0.530 257 D N 0.211 120.443 120.400 -0.281 0.000 2.339 257 D HA 0.188 4.828 4.640 -0.001 0.000 0.217 257 D C 0.598 176.897 176.300 -0.001 0.000 1.050 257 D CA 0.079 54.019 54.000 -0.101 0.000 0.856 257 D CB 0.297 41.045 40.800 -0.086 0.000 0.922 257 D HN 0.306 nan 8.370 nan 0.000 0.518 258 A N 1.264 124.092 122.820 0.013 0.000 2.351 258 A HA 0.153 4.473 4.320 -0.001 0.000 0.257 258 A C 0.896 178.651 177.584 0.285 0.000 1.087 258 A CA -0.371 51.766 52.037 0.167 0.000 0.798 258 A CB 0.483 19.616 19.000 0.222 0.000 1.033 258 A HN -0.023 nan 8.150 nan 0.000 0.488 259 D N 0.272 120.866 120.400 0.325 0.000 2.348 259 D HA -0.115 4.524 4.640 -0.001 0.000 0.216 259 D C 1.273 177.878 176.300 0.508 0.000 0.970 259 D CA 1.332 55.557 54.000 0.375 0.000 0.889 259 D CB -0.272 40.725 40.800 0.329 0.000 0.912 259 D HN 0.415 nan 8.370 nan 0.000 0.524 260 S N -1.709 114.274 115.700 0.470 0.000 2.557 260 S HA 0.086 4.556 4.470 -0.001 0.000 0.223 260 S C 0.207 174.969 174.600 0.271 0.000 0.969 260 S CA -0.941 57.386 58.200 0.211 0.000 0.927 260 S CB -0.762 62.512 63.200 0.123 0.000 0.806 260 S HN 0.306 nan 8.310 nan 0.000 0.489 261 Y N 1.825 122.269 120.300 0.240 0.000 2.359 261 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 261 Y C -0.747 175.122 175.900 -0.052 0.000 1.143 261 Y CA -1.201 56.968 58.100 0.115 0.000 1.318 261 Y CB 0.464 38.977 38.460 0.089 0.000 1.234 261 Y HN 0.233 nan 8.280 nan 0.000 0.522 262 F N 6.420 125.675 119.950 -1.159 0.000 2.608 262 F HA 0.367 4.894 4.527 -0.001 0.000 0.309 262 F C -1.726 173.436 175.800 -1.064 0.000 1.103 262 F CA -0.887 56.398 58.000 -1.190 0.000 0.954 262 F CB 1.470 39.573 39.000 -1.495 0.000 1.267 262 F HN 0.665 nan 8.300 nan 0.000 0.444 263 D N 3.380 122.874 120.400 -1.510 0.000 2.732 263 D HA 0.485 5.125 4.640 -0.001 0.000 0.229 263 D C -1.991 173.627 176.300 -1.138 0.000 1.152 263 D CA -0.334 53.069 54.000 -0.995 0.000 0.854 263 D CB 2.818 43.289 40.800 -0.548 0.000 1.590 263 D HN 0.463 nan 8.370 nan 0.000 0.468 264 D N 0.374 120.374 120.400 -0.667 0.000 2.653 264 D HA 0.378 5.018 4.640 -0.001 0.000 0.258 264 D C -1.194 174.804 176.300 -0.503 0.000 1.252 264 D CA -0.498 53.125 54.000 -0.627 0.000 0.777 264 D CB 2.071 42.434 40.800 -0.729 0.000 1.339 264 D HN 0.425 nan 8.370 nan 0.000 0.422 265 I N 2.253 122.561 120.570 -0.437 0.000 2.312 265 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 265 I C -0.268 175.650 176.117 -0.331 0.000 1.008 265 I CA -0.634 60.489 61.300 -0.295 0.000 1.226 265 I CB 0.633 38.534 38.000 -0.165 0.000 1.371 265 I HN 0.116 nan 8.210 nan 0.000 0.468 266 F N 4.788 124.752 119.950 0.023 0.000 2.396 266 F HA 0.343 4.869 4.527 -0.001 0.000 0.343 266 F C 0.739 176.601 175.800 0.103 0.000 1.104 266 F CA -0.450 57.609 58.000 0.098 0.000 1.161 266 F CB 0.545 39.659 39.000 0.189 0.000 1.146 266 F HN 0.431 nan 8.300 nan 0.000 0.522 267 N N 0.899 119.748 118.700 0.250 0.000 2.430 267 N HA 0.409 5.149 4.740 -0.001 0.000 0.298 267 N C 0.532 176.140 175.510 0.163 0.000 1.130 267 N CA 0.040 53.189 53.050 0.164 0.000 0.894 267 N CB 1.759 40.305 38.487 0.098 0.000 1.209 267 N HN 0.843 nan 8.380 nan 0.000 0.503 268 G N -0.262 108.614 108.800 0.128 0.000 2.225 268 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.264 268 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.264 268 G C -0.287 174.674 174.900 0.101 0.000 1.060 268 G CA 0.100 45.260 45.100 0.100 0.000 0.833 268 G HN 0.388 nan 8.290 nan 0.000 0.498 269 V N 0.400 120.407 119.914 0.155 0.000 2.617 269 V HA 0.803 4.923 4.120 -0.001 0.000 0.298 269 V C 0.560 176.740 176.094 0.143 0.000 1.048 269 V CA 0.161 62.542 62.300 0.135 0.000 0.964 269 V CB 1.784 33.741 31.823 0.224 0.000 1.004 269 V HN 0.742 nan 8.190 nan 0.000 0.466 270 K N 3.230 123.557 120.400 -0.121 0.000 2.509 270 K HA 0.700 5.019 4.320 -0.001 0.000 0.266 270 K C -3.288 172.826 176.600 -0.810 0.000 0.987 270 K CA -2.184 53.825 56.287 -0.464 0.000 0.868 270 K CB 2.392 34.730 32.500 -0.269 0.000 1.421 270 K HN 0.306 nan 8.250 nan 0.000 0.444 271 P HA 0.063 nan 4.420 nan 0.000 0.275 271 P C -1.030 175.998 177.300 -0.454 0.000 1.228 271 P CA -0.351 62.127 63.100 -1.037 0.000 0.786 271 P CB 0.505 31.381 31.700 -1.372 0.000 0.927 272 N N 2.239 120.774 118.700 -0.275 0.000 2.418 272 N HA 0.064 4.803 4.740 -0.001 0.000 0.283 272 N C 0.929 176.410 175.510 -0.048 0.000 1.267 272 N CA -0.424 52.547 53.050 -0.132 0.000 0.975 272 N CB 0.150 38.578 38.487 -0.099 0.000 1.167 272 N HN 0.335 nan 8.380 nan 0.000 0.581 273 K N -1.010 119.377 120.400 -0.022 0.000 2.362 273 K HA -0.036 4.284 4.320 -0.001 0.000 0.200 273 K C 0.181 176.798 176.600 0.028 0.000 1.046 273 K CA 1.426 57.720 56.287 0.011 0.000 0.952 273 K CB -0.441 32.062 32.500 0.005 0.000 0.753 273 K HN 0.571 nan 8.250 nan 0.000 0.466 274 N N -0.548 118.163 118.700 0.018 0.000 2.236 274 N HA 0.008 4.748 4.740 -0.001 0.000 0.196 274 N C -0.766 174.751 175.510 0.011 0.000 1.114 274 N CA -0.512 52.543 53.050 0.008 0.000 0.859 274 N CB 0.175 38.651 38.487 -0.019 0.000 0.982 274 N HN 0.138 nan 8.380 nan 0.000 0.493 275 Y N 1.796 122.029 120.300 -0.112 0.000 2.610 275 Y HA 0.095 4.645 4.550 -0.001 0.000 0.332 275 Y C -0.194 175.619 175.900 -0.145 0.000 1.201 275 Y CA -0.200 57.797 58.100 -0.172 0.000 1.465 275 Y CB 0.524 38.796 38.460 -0.313 0.000 1.283 275 Y HN -0.258 nan 8.280 nan 0.000 0.563 276 V N 8.342 127.906 119.914 -0.583 0.000 2.328 276 V HA 0.152 4.272 4.120 -0.001 0.000 0.278 276 V C -0.360 175.458 176.094 -0.461 0.000 1.021 276 V CA -0.900 61.200 62.300 -0.335 0.000 0.838 276 V CB -0.205 31.480 31.823 -0.230 0.000 0.999 276 V HN 0.691 nan 8.190 nan 0.000 0.447 277 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 277 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 277 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 277 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 277 Y HN 0.000 nan 8.280 nan 0.000 0.758