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 3ecs_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDKELIEYFK SQXKEDPDXA SAVAAIRTLL EFLKRDKXXX XQGLRANLTS DATA SEQUENCE AIETLCGVDS SVAVSSGGEL FLRFISXXXX XXXXXXXCKK IXIERGELFL DATA SEQUENCE RRISLSRNKI ADLCHTFIKD GATILTHAYS RVVLRVLEAA VAAKKRFSVY DATA SEQUENCE VTESQPDLSG KKXAKALCHL NVPVTVVLDA AVGYIXEKAD LVIVGAEGVV DATA SEQUENCE ENGGIINKIG TNQXAVCAKA QNKPFYVVAE SFKFVRLFPL NQQDVPDKFK DATA SEQUENCE YXXXXXXXXX XXXXLKEEHP WVDYTAPSLI TLLFTDLGVL TPSAVSDELI DATA SEQUENCE KLYLAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.375 176.300 0.126 0.000 2.045 2 D CA 0.000 54.060 54.000 0.100 0.000 0.868 2 D CB 0.000 40.827 40.800 0.044 0.000 0.688 3 D N -0.437 120.021 120.400 0.096 0.000 2.104 3 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 3 D C 1.533 177.879 176.300 0.077 0.000 0.994 3 D CA 1.492 55.540 54.000 0.080 0.000 0.830 3 D CB 0.069 40.902 40.800 0.055 0.000 0.959 3 D HN 0.302 nan 8.370 nan 0.000 0.452 4 K N 0.315 120.753 120.400 0.064 0.000 2.032 4 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 4 K C 1.986 178.633 176.600 0.078 0.000 1.048 4 K CA 1.061 57.385 56.287 0.061 0.000 0.927 4 K CB -0.083 32.444 32.500 0.044 0.000 0.712 4 K HN 0.250 nan 8.250 nan 0.000 0.441 5 E N 0.509 120.756 120.200 0.079 0.000 2.347 5 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 5 E C 1.955 178.645 176.600 0.149 0.000 1.008 5 E CA 0.384 56.840 56.400 0.092 0.000 0.852 5 E CB 0.153 29.881 29.700 0.046 0.000 0.783 5 E HN 0.248 nan 8.360 nan 0.000 0.505 6 L N 0.320 121.639 121.223 0.160 0.000 2.071 6 L HA -0.036 4.304 4.340 -0.000 0.000 0.201 6 L C 2.127 179.125 176.870 0.214 0.000 1.076 6 L CA 0.677 55.635 54.840 0.196 0.000 0.755 6 L CB -0.188 41.961 42.059 0.149 0.000 0.915 6 L HN 0.123 nan 8.230 nan 0.000 0.445 7 I N -0.239 120.429 120.570 0.162 0.000 3.294 7 I HA -0.200 3.970 4.170 -0.000 0.000 0.287 7 I C 1.766 177.999 176.117 0.193 0.000 1.328 7 I CA 0.769 62.184 61.300 0.191 0.000 1.375 7 I CB -0.302 37.773 38.000 0.124 0.000 1.045 7 I HN 0.415 nan 8.210 nan 0.000 0.522 8 E N 0.080 120.395 120.200 0.190 0.000 2.184 8 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 8 E C 1.740 178.447 176.600 0.179 0.000 0.978 8 E CA 0.091 56.582 56.400 0.150 0.000 0.998 8 E CB -0.278 29.502 29.700 0.134 0.000 1.240 8 E HN 0.227 nan 8.360 nan 0.000 0.492 9 Y N 1.133 121.488 120.300 0.091 0.000 2.172 9 Y HA -0.345 4.205 4.550 -0.000 0.000 0.280 9 Y C 1.968 177.932 175.900 0.106 0.000 1.209 9 Y CA 1.864 60.014 58.100 0.083 0.000 1.171 9 Y CB -0.272 38.245 38.460 0.095 0.000 0.965 9 Y HN 0.159 nan 8.280 nan 0.000 0.520 10 F N 0.844 120.829 119.950 0.058 0.000 2.037 10 F HA -0.083 4.444 4.527 -0.000 0.000 0.291 10 F C 2.540 178.299 175.800 -0.069 0.000 1.137 10 F CA 2.234 60.216 58.000 -0.030 0.000 1.178 10 F CB -0.991 38.023 39.000 0.022 0.000 0.995 10 F HN -0.093 nan 8.300 nan 0.000 0.472 11 K N 0.020 120.289 120.400 -0.219 0.000 2.218 11 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 11 K C 1.995 178.442 176.600 -0.255 0.000 1.046 11 K CA 1.723 57.826 56.287 -0.306 0.000 0.933 11 K CB -0.271 32.196 32.500 -0.054 0.000 0.728 11 K HN 0.510 nan 8.250 nan 0.000 0.454 12 S N -0.706 114.880 115.700 -0.190 0.000 2.483 12 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 12 S C 1.030 175.498 174.600 -0.220 0.000 1.030 12 S CA -0.372 57.731 58.200 -0.161 0.000 0.925 12 S CB 0.002 63.146 63.200 -0.093 0.000 0.795 12 S HN 0.266 nan 8.310 nan 0.000 0.511 16 E N 1.664 121.800 120.200 -0.105 0.000 2.267 16 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 16 E C -0.132 176.424 176.600 -0.074 0.000 0.998 16 E CA 1.323 57.673 56.400 -0.084 0.000 0.830 16 E CB 0.042 29.686 29.700 -0.092 0.000 0.751 16 E HN 0.251 nan 8.360 nan 0.000 0.491 17 D N -0.838 119.511 120.400 -0.085 0.000 2.445 17 D HA 0.069 4.709 4.640 -0.000 0.000 0.236 17 D C -2.125 174.136 176.300 -0.065 0.000 1.315 17 D CA -1.290 52.672 54.000 -0.064 0.000 0.924 17 D CB 0.958 41.723 40.800 -0.059 0.000 1.447 17 D HN -0.186 nan 8.370 nan 0.000 0.532 18 P HA 0.076 nan 4.420 nan 0.000 0.242 18 P C 0.107 177.403 177.300 -0.006 0.000 1.197 18 P CA 0.112 63.182 63.100 -0.050 0.000 0.765 18 P CB 0.672 32.338 31.700 -0.056 0.000 0.936 22 S N 0.774 116.519 115.700 0.076 0.000 2.374 22 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 22 S C 2.170 176.842 174.600 0.121 0.000 1.037 22 S CA 2.978 61.235 58.200 0.096 0.000 1.024 22 S CB -0.369 62.911 63.200 0.134 0.000 0.861 22 S HN 1.903 nan 8.310 nan 0.000 0.456 23 A N 0.609 123.435 122.820 0.010 0.000 1.902 23 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 23 A C 2.319 179.742 177.584 -0.268 0.000 1.181 23 A CA 1.865 53.800 52.037 -0.169 0.000 0.623 23 A CB -1.014 17.728 19.000 -0.430 0.000 0.818 23 A HN 0.457 nan 8.150 nan 0.000 0.443 24 V N -0.038 119.682 119.914 -0.322 0.000 2.343 24 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 24 V C 3.043 179.078 176.094 -0.099 0.000 1.051 24 V CA 1.883 64.035 62.300 -0.247 0.000 1.036 24 V CB -1.426 30.296 31.823 -0.169 0.000 0.654 24 V HN 0.625 nan 8.190 nan 0.000 0.451 25 A N 0.275 123.082 122.820 -0.020 0.000 1.892 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 25 A C 2.456 180.188 177.584 0.247 0.000 1.188 25 A CA 2.544 54.603 52.037 0.037 0.000 0.631 25 A CB -0.940 18.003 19.000 -0.095 0.000 0.822 25 A HN 0.593 nan 8.150 nan 0.000 0.447 26 A N -0.224 122.804 122.820 0.348 0.000 1.858 26 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 26 A C 2.152 179.678 177.584 -0.098 0.000 1.190 26 A CA 1.559 53.630 52.037 0.056 0.000 0.617 26 A CB -0.679 18.198 19.000 -0.205 0.000 0.827 26 A HN 0.497 nan 8.150 nan 0.000 0.443 27 I N -0.980 119.475 120.570 -0.191 0.000 2.264 27 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 27 I C 2.722 178.629 176.117 -0.351 0.000 1.111 27 I CA 1.808 62.855 61.300 -0.423 0.000 1.382 27 I CB -0.286 37.492 38.000 -0.370 0.000 1.060 27 I HN 0.386 nan 8.210 nan 0.000 0.418 28 R N 0.435 120.861 120.500 -0.123 0.000 2.105 28 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 28 R C 2.218 178.634 176.300 0.193 0.000 1.135 28 R CA 2.075 58.181 56.100 0.011 0.000 0.967 28 R CB -0.250 30.057 30.300 0.011 0.000 0.861 28 R HN 0.256 nan 8.270 nan 0.000 0.442 29 T N 1.269 115.957 114.554 0.224 0.000 2.777 29 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 29 T C 1.719 176.519 174.700 0.167 0.000 1.040 29 T CA 1.299 63.634 62.100 0.390 0.000 1.141 29 T CB -0.084 68.987 68.868 0.338 0.000 0.868 29 T HN 0.144 nan 8.240 nan 0.000 0.444 30 L N 0.460 121.674 121.223 -0.016 0.000 1.961 30 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 30 L C 2.497 179.432 176.870 0.107 0.000 1.072 30 L CA 0.964 55.792 54.840 -0.018 0.000 0.749 30 L CB -0.900 41.062 42.059 -0.162 0.000 0.889 30 L HN 0.197 nan 8.230 nan 0.000 0.432 31 L N 0.604 121.816 121.223 -0.018 0.000 2.123 31 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 31 L C 2.448 179.398 176.870 0.133 0.000 1.081 31 L CA 2.161 57.090 54.840 0.148 0.000 0.772 31 L CB -0.610 41.498 42.059 0.082 0.000 0.890 31 L HN 0.333 nan 8.230 nan 0.000 0.437 32 E N -1.088 119.159 120.200 0.080 0.000 2.047 32 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 32 E C 2.073 178.659 176.600 -0.024 0.000 0.987 32 E CA 1.562 57.917 56.400 -0.075 0.000 0.799 32 E CB -0.656 28.766 29.700 -0.463 0.000 0.752 32 E HN 0.490 nan 8.360 nan 0.000 0.449 33 F N 0.870 120.766 119.950 -0.091 0.000 2.120 33 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 33 F C 1.829 177.620 175.800 -0.015 0.000 1.095 33 F CA 1.495 59.464 58.000 -0.051 0.000 1.249 33 F CB -0.193 38.798 39.000 -0.015 0.000 0.995 33 F HN 0.067 nan 8.300 nan 0.000 0.480 34 L N -0.055 121.365 121.223 0.329 0.000 2.265 34 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 34 L C 1.387 178.299 176.870 0.070 0.000 1.117 34 L CA 1.173 56.144 54.840 0.219 0.000 0.782 34 L CB -0.598 41.593 42.059 0.219 0.000 0.914 34 L HN 0.063 nan 8.230 nan 0.000 0.441 35 K N 0.019 120.436 120.400 0.028 0.000 2.911 35 K HA 0.095 4.415 4.320 -0.000 0.000 0.239 35 K C 0.187 176.734 176.600 -0.089 0.000 1.090 35 K CA -0.137 56.137 56.287 -0.022 0.000 1.225 35 K CB 0.139 32.627 32.500 -0.021 0.000 1.087 35 K HN 0.113 nan 8.250 nan 0.000 0.464 36 R N -0.071 120.351 120.500 -0.130 0.000 3.228 36 R HA 0.462 4.802 4.340 -0.000 0.000 0.229 36 R C -0.242 175.972 176.300 -0.144 0.000 1.583 36 R CA -0.634 55.347 56.100 -0.198 0.000 1.035 36 R CB 0.596 30.657 30.300 -0.398 0.000 1.696 36 R HN 0.036 nan 8.270 nan 0.000 0.523 37 D N -1.073 119.233 120.400 -0.156 0.000 3.805 37 D HA 0.102 4.742 4.640 -0.000 0.000 0.358 37 D C -0.882 175.366 176.300 -0.087 0.000 1.539 37 D CA -0.521 53.422 54.000 -0.095 0.000 0.948 37 D CB 0.485 41.247 40.800 -0.063 0.000 1.486 37 D HN 0.147 nan 8.370 nan 0.000 0.594 44 G N 2.202 111.002 108.800 0.000 0.000 2.615 44 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.213 44 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.213 44 G C 0.942 175.848 174.900 0.010 0.000 1.135 44 G CA 1.038 46.139 45.100 0.002 0.000 0.772 44 G HN 0.298 nan 8.290 nan 0.000 0.542 45 L N -0.939 120.292 121.223 0.013 0.000 2.131 45 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 45 L C 2.989 179.879 176.870 0.035 0.000 1.092 45 L CA 1.003 55.855 54.840 0.019 0.000 0.759 45 L CB -0.210 41.858 42.059 0.015 0.000 0.903 45 L HN 0.091 nan 8.230 nan 0.000 0.435 46 R N -0.039 120.485 120.500 0.040 0.000 2.156 46 R HA 0.153 4.492 4.340 -0.000 0.000 0.207 46 R C 2.349 178.690 176.300 0.068 0.000 1.040 46 R CA 0.894 57.038 56.100 0.073 0.000 1.013 46 R CB -0.809 29.535 30.300 0.072 0.000 0.931 46 R HN 0.183 nan 8.270 nan 0.000 0.465 47 A N 1.256 124.095 122.820 0.032 0.000 2.032 47 A HA -0.212 4.107 4.320 -0.000 0.000 0.221 47 A C 1.298 178.886 177.584 0.006 0.000 1.165 47 A CA 1.990 54.033 52.037 0.010 0.000 0.645 47 A CB -0.501 18.496 19.000 -0.005 0.000 0.807 47 A HN 0.323 nan 8.150 nan 0.000 0.453 48 N N -0.609 118.100 118.700 0.016 0.000 2.415 48 N HA 0.145 4.885 4.740 -0.000 0.000 0.176 48 N C 1.327 176.847 175.510 0.016 0.000 1.042 48 N CA 0.460 53.516 53.050 0.009 0.000 0.902 48 N CB -0.172 38.322 38.487 0.013 0.000 0.986 48 N HN 0.459 nan 8.380 nan 0.000 0.447 49 L N -0.200 121.055 121.223 0.055 0.000 2.217 49 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 49 L C 1.698 178.569 176.870 0.002 0.000 1.107 49 L CA 0.973 55.882 54.840 0.115 0.000 0.783 49 L CB -0.465 41.732 42.059 0.230 0.000 0.919 49 L HN 0.196 nan 8.230 nan 0.000 0.442 50 T N -1.182 113.332 114.554 -0.067 0.000 2.735 50 T HA -0.097 4.253 4.350 -0.000 0.000 0.256 50 T C 2.114 176.685 174.700 -0.217 0.000 1.042 50 T CA 1.381 63.323 62.100 -0.263 0.000 1.147 50 T CB -0.085 68.715 68.868 -0.113 0.000 0.865 50 T HN 0.215 nan 8.240 nan 0.000 0.421 51 S N 2.082 117.720 115.700 -0.104 0.000 2.400 51 S HA -0.183 4.287 4.470 -0.000 0.000 0.234 51 S C 2.371 176.919 174.600 -0.087 0.000 1.049 51 S CA 1.132 59.288 58.200 -0.074 0.000 1.039 51 S CB -0.624 62.554 63.200 -0.036 0.000 0.856 51 S HN 0.597 nan 8.310 nan 0.000 0.465 52 A N 1.125 123.894 122.820 -0.085 0.000 2.216 52 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 52 A C 1.916 179.437 177.584 -0.105 0.000 1.160 52 A CA 1.057 53.054 52.037 -0.067 0.000 0.725 52 A CB -0.794 18.190 19.000 -0.025 0.000 0.784 52 A HN 0.755 nan 8.150 nan 0.000 0.472 53 I N -5.170 115.281 120.570 -0.198 0.000 3.939 53 I HA 0.234 4.404 4.170 -0.000 0.000 0.313 53 I C 1.498 177.494 176.117 -0.202 0.000 1.274 53 I CA 0.540 61.696 61.300 -0.241 0.000 1.301 53 I CB 0.079 37.775 38.000 -0.507 0.000 1.105 53 I HN -0.035 nan 8.210 nan 0.000 0.427 54 E N 2.117 122.215 120.200 -0.169 0.000 2.047 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 54 E C 2.364 178.901 176.600 -0.105 0.000 0.987 54 E CA 2.611 58.931 56.400 -0.134 0.000 0.799 54 E CB -0.489 29.165 29.700 -0.076 0.000 0.752 54 E HN 0.688 nan 8.360 nan 0.000 0.449 55 T N -0.673 113.835 114.554 -0.077 0.000 2.788 55 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 55 T C 1.982 176.644 174.700 -0.063 0.000 1.044 55 T CA 1.047 63.115 62.100 -0.054 0.000 1.139 55 T CB -0.498 68.346 68.868 -0.039 0.000 0.867 55 T HN 0.073 nan 8.240 nan 0.000 0.454 56 L N 0.366 121.544 121.223 -0.076 0.000 2.042 56 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 56 L C 2.768 179.582 176.870 -0.092 0.000 1.076 56 L CA 1.037 55.838 54.840 -0.066 0.000 0.749 56 L CB -0.757 41.266 42.059 -0.061 0.000 0.893 56 L HN 0.394 nan 8.230 nan 0.000 0.432 57 C N 0.916 120.120 119.300 -0.160 0.000 2.511 57 C HA 0.044 4.504 4.460 -0.000 0.000 0.300 57 C C 2.056 176.951 174.990 -0.159 0.000 1.393 57 C CA 0.255 59.117 59.018 -0.260 0.000 1.637 57 C CB -2.016 25.456 27.740 -0.447 0.000 1.637 57 C HN 0.575 nan 8.230 nan 0.000 0.595 58 G N -0.232 108.519 108.800 -0.082 0.000 3.374 58 G HA2 0.172 4.132 3.960 -0.000 0.000 0.252 58 G HA3 0.172 4.132 3.960 -0.000 0.000 0.252 58 G C 0.959 175.850 174.900 -0.015 0.000 1.326 58 G CA 0.286 45.364 45.100 -0.036 0.000 1.133 58 G HN 0.454 nan 8.290 nan 0.000 0.528 59 V N -0.251 119.655 119.914 -0.013 0.000 3.444 59 V HA 0.265 4.385 4.120 -0.000 0.000 0.308 59 V C -0.531 175.607 176.094 0.074 0.000 1.371 59 V CA 0.106 62.426 62.300 0.034 0.000 1.141 59 V CB 0.243 32.102 31.823 0.059 0.000 1.037 59 V HN 0.263 nan 8.190 nan 0.000 0.433 60 D N -1.221 119.216 120.400 0.061 0.000 2.591 60 D HA 0.168 4.808 4.640 -0.000 0.000 0.222 60 D C 0.968 177.318 176.300 0.083 0.000 1.360 60 D CA 0.540 54.595 54.000 0.092 0.000 0.967 60 D CB 1.862 42.775 40.800 0.190 0.000 1.456 60 D HN 0.166 nan 8.370 nan 0.000 0.588 61 S N 1.197 116.943 115.700 0.076 0.000 2.469 61 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 61 S C 0.768 175.527 174.600 0.266 0.000 0.998 61 S CA 0.042 58.322 58.200 0.134 0.000 0.957 61 S CB -0.312 62.947 63.200 0.099 0.000 0.764 61 S HN 0.372 nan 8.310 nan 0.000 0.514 62 S N 1.673 117.481 115.700 0.180 0.000 2.952 62 S HA -0.015 4.455 4.470 -0.000 0.000 0.351 62 S C 1.370 176.077 174.600 0.179 0.000 1.211 62 S CA 0.199 58.497 58.200 0.163 0.000 1.002 62 S CB 0.500 63.780 63.200 0.133 0.000 0.702 62 S HN 0.329 nan 8.310 nan 0.000 0.495 63 V N 3.527 123.425 119.914 -0.028 0.000 2.343 63 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 63 V C 2.484 178.562 176.094 -0.026 0.000 1.051 63 V CA 2.203 64.286 62.300 -0.361 0.000 1.036 63 V CB -1.300 30.148 31.823 -0.625 0.000 0.654 63 V HN 1.025 nan 8.190 nan 0.000 0.451 64 A N -0.169 122.696 122.820 0.077 0.000 1.883 64 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 64 A C 2.425 180.102 177.584 0.155 0.000 1.186 64 A CA 2.150 54.306 52.037 0.197 0.000 0.624 64 A CB -0.799 18.381 19.000 0.301 0.000 0.822 64 A HN 0.320 nan 8.150 nan 0.000 0.444 65 V N -0.261 119.724 119.914 0.118 0.000 2.332 65 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 65 V C 2.870 179.007 176.094 0.072 0.000 1.055 65 V CA 2.435 64.772 62.300 0.061 0.000 1.038 65 V CB -0.678 31.174 31.823 0.050 0.000 0.651 65 V HN 0.724 nan 8.190 nan 0.000 0.450 66 S N 0.296 116.082 115.700 0.144 0.000 2.335 66 S HA -0.195 4.275 4.470 -0.000 0.000 0.216 66 S C 2.366 177.072 174.600 0.177 0.000 1.032 66 S CA 2.243 60.550 58.200 0.178 0.000 1.000 66 S CB -0.452 62.945 63.200 0.328 0.000 0.928 66 S HN 0.805 nan 8.310 nan 0.000 0.434 67 S N 0.697 116.518 115.700 0.202 0.000 2.368 67 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 67 S C 2.150 176.883 174.600 0.222 0.000 1.030 67 S CA 1.352 59.702 58.200 0.249 0.000 0.999 67 S CB -1.519 61.852 63.200 0.285 0.000 0.844 67 S HN 0.641 nan 8.310 nan 0.000 0.459 68 G N 1.384 110.307 108.800 0.205 0.000 2.418 68 G HA2 0.103 4.063 3.960 -0.000 0.000 0.217 68 G HA3 0.103 4.063 3.960 -0.000 0.000 0.217 68 G C 1.471 176.455 174.900 0.140 0.000 1.158 68 G CA 0.639 45.848 45.100 0.182 0.000 0.771 68 G HN 0.670 nan 8.290 nan 0.000 0.545 69 G N 0.452 109.303 108.800 0.085 0.000 2.446 69 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.217 69 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.217 69 G C 1.533 176.495 174.900 0.102 0.000 1.168 69 G CA 1.237 46.378 45.100 0.068 0.000 0.771 69 G HN 0.528 nan 8.290 nan 0.000 0.551 70 E N -0.084 120.184 120.200 0.114 0.000 2.058 70 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 70 E C 2.569 179.205 176.600 0.060 0.000 0.997 70 E CA 0.699 57.170 56.400 0.118 0.000 0.801 70 E CB -0.218 29.609 29.700 0.210 0.000 0.746 70 E HN 0.447 nan 8.360 nan 0.000 0.450 71 L N 0.107 121.347 121.223 0.028 0.000 2.083 71 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 71 L C 2.448 179.168 176.870 -0.250 0.000 1.083 71 L CA 0.987 55.779 54.840 -0.081 0.000 0.752 71 L CB -0.436 41.634 42.059 0.019 0.000 0.899 71 L HN 0.252 nan 8.230 nan 0.000 0.433 72 F N 0.680 120.343 119.950 -0.480 0.000 2.102 72 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 72 F C 2.189 177.742 175.800 -0.413 0.000 1.105 72 F CA 1.541 59.030 58.000 -0.853 0.000 1.239 72 F CB -0.255 38.471 39.000 -0.456 0.000 0.991 72 F HN -0.126 nan 8.300 nan 0.000 0.474 73 L N 0.028 121.099 121.223 -0.253 0.000 1.989 73 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 73 L C 2.625 179.358 176.870 -0.228 0.000 1.071 73 L CA 1.740 56.434 54.840 -0.244 0.000 0.749 73 L CB -0.863 41.155 42.059 -0.069 0.000 0.890 73 L HN 0.069 nan 8.230 nan 0.000 0.431 74 R N -0.814 119.607 120.500 -0.132 0.000 2.159 74 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 74 R C 2.197 178.438 176.300 -0.098 0.000 1.131 74 R CA 1.353 57.410 56.100 -0.071 0.000 0.982 74 R CB -0.416 29.893 30.300 0.016 0.000 0.868 74 R HN 0.205 nan 8.270 nan 0.000 0.453 75 F N 1.307 121.049 119.950 -0.347 0.000 2.325 75 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 75 F C 0.830 176.451 175.800 -0.298 0.000 1.090 75 F CA 0.397 58.209 58.000 -0.312 0.000 1.392 75 F CB 0.224 38.952 39.000 -0.454 0.000 1.053 75 F HN -0.184 nan 8.300 nan 0.000 0.521 76 I N 1.731 122.086 120.570 -0.358 0.000 2.421 76 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 76 I C 0.691 176.655 176.117 -0.256 0.000 1.089 76 I CA 0.204 61.302 61.300 -0.336 0.000 1.354 76 I CB -0.472 37.311 38.000 -0.361 0.000 1.413 76 I HN 0.332 nan 8.210 nan 0.000 0.513 90 K N 1.734 122.133 120.400 -0.002 0.000 3.165 90 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 90 K C 0.973 177.578 176.600 0.008 0.000 1.111 90 K CA 0.177 56.465 56.287 0.001 0.000 1.216 90 K CB -0.098 32.408 32.500 0.009 0.000 1.229 90 K HN 0.499 nan 8.250 nan 0.000 0.435 91 K N -0.149 120.255 120.400 0.005 0.000 2.121 91 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 91 K C 0.610 177.218 176.600 0.014 0.000 1.041 91 K CA 0.256 56.551 56.287 0.013 0.000 0.969 91 K CB -0.001 32.505 32.500 0.010 0.000 0.799 91 K HN 0.053 nan 8.250 nan 0.000 0.456 95 E N 1.678 121.928 120.200 0.084 0.000 2.079 95 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 95 E C 1.794 178.477 176.600 0.139 0.000 0.961 95 E CA 0.340 56.797 56.400 0.095 0.000 0.823 95 E CB 0.192 29.928 29.700 0.061 0.000 0.789 95 E HN 0.295 nan 8.360 nan 0.000 0.459 96 R N 0.733 121.303 120.500 0.118 0.000 2.127 96 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 96 R C 2.389 178.911 176.300 0.369 0.000 1.134 96 R CA 1.219 57.446 56.100 0.211 0.000 0.975 96 R CB -0.426 29.874 30.300 -0.001 0.000 0.865 96 R HN 0.198 nan 8.270 nan 0.000 0.447 97 G N 1.039 109.983 108.800 0.240 0.000 2.422 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 97 G C 1.140 176.333 174.900 0.488 0.000 1.140 97 G CA 0.304 45.642 45.100 0.397 0.000 0.775 97 G HN 0.340 nan 8.290 nan 0.000 0.545 98 E N -0.293 120.093 120.200 0.310 0.000 2.107 98 E HA 0.031 4.380 4.350 -0.000 0.000 0.191 98 E C 2.339 179.067 176.600 0.212 0.000 0.982 98 E CA 0.242 56.781 56.400 0.232 0.000 0.809 98 E CB -0.106 29.690 29.700 0.159 0.000 0.756 98 E HN 0.401 nan 8.360 nan 0.000 0.459 99 L N 0.406 121.770 121.223 0.235 0.000 2.275 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 99 L C 2.012 178.978 176.870 0.159 0.000 1.119 99 L CA 0.769 55.729 54.840 0.200 0.000 0.790 99 L CB -0.035 42.176 42.059 0.255 0.000 0.919 99 L HN 0.064 nan 8.230 nan 0.000 0.443 100 F N -0.813 119.150 119.950 0.022 0.000 2.220 100 F HA -0.085 4.442 4.527 -0.000 0.000 0.290 100 F C 2.021 177.794 175.800 -0.044 0.000 1.080 100 F CA 1.192 59.086 58.000 -0.177 0.000 1.318 100 F CB -0.043 38.851 39.000 -0.175 0.000 1.063 100 F HN -0.084 nan 8.300 nan 0.000 0.498 101 L N 0.747 122.127 121.223 0.261 0.000 1.989 101 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 101 L C 2.792 179.647 176.870 -0.025 0.000 1.071 101 L CA 1.784 56.676 54.840 0.086 0.000 0.749 101 L CB -0.554 41.574 42.059 0.115 0.000 0.890 101 L HN 0.159 nan 8.230 nan 0.000 0.431 102 R N -0.303 120.205 120.500 0.013 0.000 2.170 102 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 102 R C 2.410 178.673 176.300 -0.062 0.000 1.145 102 R CA 1.430 57.524 56.100 -0.009 0.000 0.984 102 R CB -0.241 30.072 30.300 0.021 0.000 0.869 102 R HN 0.330 nan 8.270 nan 0.000 0.455 103 R N 1.372 121.795 120.500 -0.129 0.000 2.066 103 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 103 R C 2.390 178.555 176.300 -0.224 0.000 1.122 103 R CA 1.390 57.378 56.100 -0.188 0.000 0.974 103 R CB -0.352 29.788 30.300 -0.266 0.000 0.871 103 R HN 0.464 nan 8.270 nan 0.000 0.435 104 I N -0.116 120.261 120.570 -0.321 0.000 2.567 104 I HA -0.087 4.083 4.170 -0.000 0.000 0.257 104 I C 1.101 177.195 176.117 -0.037 0.000 1.184 104 I CA 1.426 62.606 61.300 -0.199 0.000 1.451 104 I CB -0.330 37.532 38.000 -0.230 0.000 1.089 104 I HN -0.043 nan 8.210 nan 0.000 0.441 105 S N 0.305 115.970 115.700 -0.059 0.000 2.743 105 S HA 0.275 4.745 4.470 -0.000 0.000 0.230 105 S C 1.082 175.670 174.600 -0.021 0.000 0.950 105 S CA -0.237 57.954 58.200 -0.016 0.000 0.976 105 S CB 0.228 63.415 63.200 -0.021 0.000 0.779 105 S HN 0.375 nan 8.310 nan 0.000 0.487 106 L N 0.554 121.754 121.223 -0.039 0.000 2.920 106 L HA 0.422 4.762 4.340 -0.000 0.000 0.257 106 L C 1.940 178.783 176.870 -0.045 0.000 1.150 106 L CA 0.503 55.320 54.840 -0.039 0.000 0.959 106 L CB -0.395 41.635 42.059 -0.049 0.000 1.321 106 L HN 0.202 nan 8.230 nan 0.000 0.555 107 S N -0.227 115.441 115.700 -0.053 0.000 2.359 107 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 107 S C 2.008 176.572 174.600 -0.061 0.000 1.035 107 S CA 1.322 59.475 58.200 -0.079 0.000 1.018 107 S CB -0.177 62.952 63.200 -0.119 0.000 0.876 107 S HN 0.380 nan 8.310 nan 0.000 0.448 108 R N 1.241 121.720 120.500 -0.036 0.000 2.091 108 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 108 R C 1.991 178.275 176.300 -0.028 0.000 1.136 108 R CA 1.480 57.561 56.100 -0.031 0.000 0.959 108 R CB -0.427 29.867 30.300 -0.011 0.000 0.856 108 R HN 0.355 nan 8.270 nan 0.000 0.437 109 N N 0.742 119.429 118.700 -0.022 0.000 2.120 109 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 109 N C 1.482 176.986 175.510 -0.010 0.000 1.024 109 N CA 1.238 54.278 53.050 -0.017 0.000 0.852 109 N CB -0.121 38.357 38.487 -0.015 0.000 1.003 109 N HN 0.235 nan 8.380 nan 0.000 0.424 110 K N 0.619 121.008 120.400 -0.018 0.000 2.026 110 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 110 K C 2.069 178.668 176.600 -0.001 0.000 1.048 110 K CA 0.889 57.169 56.287 -0.011 0.000 0.929 110 K CB -0.227 32.254 32.500 -0.031 0.000 0.713 110 K HN 0.167 nan 8.250 nan 0.000 0.439 111 I N 1.013 121.573 120.570 -0.017 0.000 2.361 111 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 111 I C 2.477 178.580 176.117 -0.022 0.000 1.133 111 I CA 0.955 62.250 61.300 -0.009 0.000 1.413 111 I CB -0.306 37.676 38.000 -0.030 0.000 1.073 111 I HN 0.150 nan 8.210 nan 0.000 0.424 112 A N 0.500 123.311 122.820 -0.015 0.000 1.898 112 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 112 A C 1.998 179.651 177.584 0.115 0.000 1.181 112 A CA 1.733 53.770 52.037 0.000 0.000 0.620 112 A CB -0.500 18.488 19.000 -0.021 0.000 0.819 112 A HN 0.320 nan 8.150 nan 0.000 0.442 113 D N 0.350 120.814 120.400 0.108 0.000 2.087 113 D HA -0.146 4.494 4.640 -0.000 0.000 0.192 113 D C 2.041 178.412 176.300 0.119 0.000 0.993 113 D CA 1.317 55.429 54.000 0.187 0.000 0.828 113 D CB -0.483 40.374 40.800 0.095 0.000 0.968 113 D HN 0.420 nan 8.370 nan 0.000 0.448 114 L N 0.318 121.576 121.223 0.059 0.000 2.012 114 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 114 L C 2.886 179.752 176.870 -0.008 0.000 1.073 114 L CA 1.021 55.901 54.840 0.068 0.000 0.748 114 L CB -0.378 41.756 42.059 0.125 0.000 0.891 114 L HN 0.210 nan 8.230 nan 0.000 0.431 115 C N -0.393 118.772 119.300 -0.226 0.000 2.505 115 C HA -0.113 4.347 4.460 -0.000 0.000 0.279 115 C C 2.944 177.632 174.990 -0.503 0.000 1.316 115 C CA 0.503 59.037 59.018 -0.805 0.000 1.720 115 C CB -1.033 26.078 27.740 -1.049 0.000 2.050 115 C HN 0.674 nan 8.230 nan 0.000 0.493 116 H N -0.787 118.127 119.070 -0.260 0.000 2.541 116 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 116 H C 1.859 177.123 175.328 -0.108 0.000 1.054 116 H CA 1.553 57.482 56.048 -0.198 0.000 1.250 116 H CB -0.733 28.942 29.762 -0.145 0.000 1.369 116 H HN 0.462 nan 8.280 nan 0.000 0.578 117 T N -0.107 114.071 114.554 -0.626 0.000 3.023 117 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 117 T C 0.797 175.395 174.700 -0.170 0.000 1.093 117 T CA 0.222 62.071 62.100 -0.419 0.000 1.129 117 T CB -0.410 68.273 68.868 -0.309 0.000 0.899 117 T HN 0.254 nan 8.240 nan 0.000 0.491 118 F N 1.089 120.853 119.950 -0.309 0.000 2.804 118 F HA 0.440 4.967 4.527 -0.000 0.000 0.303 118 F C 0.484 176.218 175.800 -0.110 0.000 1.154 118 F CA -0.428 57.458 58.000 -0.191 0.000 1.401 118 F CB -0.290 38.527 39.000 -0.304 0.000 1.106 118 F HN 0.135 nan 8.300 nan 0.000 0.568 119 I N 0.690 121.245 120.570 -0.025 0.000 2.307 119 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 119 I C 0.287 176.382 176.117 -0.036 0.000 1.054 119 I CA -0.675 60.594 61.300 -0.052 0.000 1.218 119 I CB 0.547 38.432 38.000 -0.190 0.000 1.398 119 I HN -0.182 nan 8.210 nan 0.000 0.475 120 K N 3.625 124.023 120.400 -0.002 0.000 2.414 120 K HA -0.020 4.300 4.320 -0.000 0.000 0.272 120 K C -0.070 176.551 176.600 0.035 0.000 0.993 120 K CA 0.011 56.302 56.287 0.007 0.000 0.964 120 K CB 0.361 32.870 32.500 0.015 0.000 0.925 120 K HN 0.414 nan 8.250 nan 0.000 0.487 121 D N 1.034 121.459 120.400 0.041 0.000 2.417 121 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 121 D C 0.723 177.066 176.300 0.072 0.000 1.166 121 D CA 1.514 55.557 54.000 0.072 0.000 0.881 121 D CB 0.448 41.280 40.800 0.054 0.000 1.164 121 D HN 0.608 nan 8.370 nan 0.000 0.467 122 G N 2.278 111.140 108.800 0.102 0.000 2.141 122 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.231 122 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.231 122 G C 0.398 175.354 174.900 0.092 0.000 0.984 122 G CA 0.088 45.238 45.100 0.082 0.000 0.660 122 G HN 0.855 nan 8.290 nan 0.000 0.525 123 A N -0.307 122.584 122.820 0.119 0.000 2.351 123 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 123 A C 0.537 178.205 177.584 0.140 0.000 1.087 123 A CA 0.914 53.014 52.037 0.106 0.000 0.798 123 A CB 0.670 19.715 19.000 0.075 0.000 1.033 123 A HN 0.725 nan 8.150 nan 0.000 0.488 124 T N 2.242 116.866 114.554 0.118 0.000 2.772 124 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 124 T C -0.301 174.483 174.700 0.140 0.000 0.994 124 T CA 0.136 62.320 62.100 0.141 0.000 0.951 124 T CB 0.021 68.987 68.868 0.164 0.000 0.933 124 T HN 0.419 nan 8.240 nan 0.000 0.447 125 I N 3.786 124.444 120.570 0.147 0.000 2.412 125 I HA 0.503 4.673 4.170 -0.000 0.000 0.296 125 I C -0.659 175.544 176.117 0.142 0.000 0.987 125 I CA -1.114 60.248 61.300 0.103 0.000 1.180 125 I CB 1.722 39.752 38.000 0.051 0.000 1.340 125 I HN 0.314 nan 8.210 nan 0.000 0.455 126 L N 5.622 126.905 121.223 0.100 0.000 2.322 126 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 126 L C -0.308 176.594 176.870 0.054 0.000 1.014 126 L CA 0.416 55.328 54.840 0.121 0.000 0.815 126 L CB 1.788 43.905 42.059 0.095 0.000 1.247 126 L HN 0.668 nan 8.230 nan 0.000 0.421 127 T N 2.273 116.878 114.554 0.085 0.000 2.865 127 T HA 0.530 4.880 4.350 -0.000 0.000 0.294 127 T C -1.749 173.035 174.700 0.141 0.000 1.119 127 T CA -0.420 61.715 62.100 0.059 0.000 1.007 127 T CB 0.898 69.779 68.868 0.022 0.000 1.225 127 T HN 0.798 nan 8.240 nan 0.000 0.515 128 H N 0.753 119.837 119.070 0.024 0.000 2.600 128 H HA 0.722 5.278 4.556 -0.000 0.000 0.357 128 H C 0.316 175.683 175.328 0.066 0.000 1.106 128 H CA 0.793 56.874 56.048 0.056 0.000 1.193 128 H CB 1.164 30.967 29.762 0.069 0.000 1.594 128 H HN 1.158 nan 8.280 nan 0.000 0.526 129 A N 2.445 124.999 122.820 -0.444 0.000 5.813 129 A HA -0.287 4.033 4.320 -0.000 0.000 0.291 129 A C -0.982 176.609 177.584 0.012 0.000 1.970 129 A CA 1.255 53.147 52.037 -0.241 0.000 0.717 129 A CB -1.756 17.090 19.000 -0.256 0.000 1.222 129 A HN 0.968 nan 8.150 nan 0.000 0.377 130 Y N 0.493 120.771 120.300 -0.037 0.000 2.364 130 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 130 Y C 0.246 176.160 175.900 0.023 0.000 0.975 130 Y CA 0.271 58.372 58.100 0.002 0.000 1.089 130 Y CB 1.817 40.284 38.460 0.012 0.000 1.192 130 Y HN 1.438 nan 8.280 nan 0.000 0.454 131 S N 5.727 121.038 115.700 -0.648 0.000 2.677 131 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 131 S C 0.196 174.474 174.600 -0.536 0.000 1.159 131 S CA -0.811 57.145 58.200 -0.408 0.000 1.001 131 S CB 0.943 64.038 63.200 -0.175 0.000 1.032 131 S HN 0.926 nan 8.310 nan 0.000 0.487 132 R N 2.725 123.033 120.500 -0.320 0.000 2.091 132 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 132 R C 1.852 178.079 176.300 -0.121 0.000 1.136 132 R CA 1.868 57.870 56.100 -0.162 0.000 0.959 132 R CB -0.661 29.656 30.300 0.027 0.000 0.856 132 R HN 0.544 nan 8.270 nan 0.000 0.437 133 V N 0.145 120.000 119.914 -0.098 0.000 2.379 133 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 133 V C 2.260 178.291 176.094 -0.104 0.000 1.044 133 V CA 1.414 63.666 62.300 -0.080 0.000 1.036 133 V CB -0.351 31.433 31.823 -0.064 0.000 0.664 133 V HN 0.107 nan 8.190 nan 0.000 0.453 134 V N -0.172 119.664 119.914 -0.130 0.000 2.287 134 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 134 V C 2.363 178.386 176.094 -0.120 0.000 1.053 134 V CA 2.067 64.289 62.300 -0.130 0.000 1.027 134 V CB -0.540 31.203 31.823 -0.133 0.000 0.646 134 V HN 0.456 nan 8.190 nan 0.000 0.447 135 L N -0.430 120.706 121.223 -0.145 0.000 2.013 135 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 135 L C 2.957 179.794 176.870 -0.055 0.000 1.073 135 L CA 1.717 56.498 54.840 -0.097 0.000 0.753 135 L CB -0.389 41.595 42.059 -0.126 0.000 0.890 135 L HN 0.269 nan 8.230 nan 0.000 0.432 136 R N -0.703 119.759 120.500 -0.063 0.000 2.105 136 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 136 R C 2.062 178.327 176.300 -0.058 0.000 1.135 136 R CA 1.118 57.189 56.100 -0.048 0.000 0.967 136 R CB -0.968 29.306 30.300 -0.044 0.000 0.861 136 R HN 0.314 nan 8.270 nan 0.000 0.442 137 V N 1.450 121.316 119.914 -0.079 0.000 2.307 137 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 137 V C 2.463 178.501 176.094 -0.094 0.000 1.045 137 V CA 1.458 63.700 62.300 -0.096 0.000 1.024 137 V CB -0.394 31.335 31.823 -0.157 0.000 0.651 137 V HN 0.210 nan 8.190 nan 0.000 0.449 138 L N -0.535 120.641 121.223 -0.078 0.000 2.083 138 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 138 L C 2.497 179.423 176.870 0.094 0.000 1.083 138 L CA 1.570 56.397 54.840 -0.023 0.000 0.752 138 L CB -0.616 41.505 42.059 0.104 0.000 0.899 138 L HN 0.379 nan 8.230 nan 0.000 0.433 139 E N 0.277 120.501 120.200 0.038 0.000 2.077 139 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 139 E C 2.330 178.911 176.600 -0.032 0.000 0.989 139 E CA 1.233 57.649 56.400 0.026 0.000 0.800 139 E CB -0.137 29.562 29.700 -0.001 0.000 0.746 139 E HN 0.480 nan 8.360 nan 0.000 0.452 140 A N 1.115 123.872 122.820 -0.106 0.000 1.940 140 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 140 A C 2.335 179.706 177.584 -0.355 0.000 1.176 140 A CA 1.779 53.643 52.037 -0.290 0.000 0.631 140 A CB -0.661 18.138 19.000 -0.336 0.000 0.814 140 A HN 0.325 nan 8.150 nan 0.000 0.446 141 A N -0.088 122.657 122.820 -0.125 0.000 1.898 141 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 141 A C 2.352 180.031 177.584 0.157 0.000 1.181 141 A CA 2.118 54.159 52.037 0.007 0.000 0.620 141 A CB -1.208 17.676 19.000 -0.193 0.000 0.819 141 A HN 1.185 nan 8.150 nan 0.000 0.442 142 V N -2.470 117.581 119.914 0.228 0.000 2.427 142 V HA -0.004 4.116 4.120 -0.000 0.000 0.248 142 V C 2.421 178.547 176.094 0.054 0.000 1.051 142 V CA 1.812 64.216 62.300 0.174 0.000 1.048 142 V CB -1.361 30.523 31.823 0.102 0.000 0.666 142 V HN 0.504 nan 8.190 nan 0.000 0.456 143 A N 0.281 123.097 122.820 -0.007 0.000 2.172 143 A HA 0.401 4.721 4.320 -0.000 0.000 0.216 143 A C 2.145 179.700 177.584 -0.049 0.000 1.154 143 A CA 1.463 53.472 52.037 -0.046 0.000 0.701 143 A CB -0.661 18.285 19.000 -0.090 0.000 0.789 143 A HN 1.100 nan 8.150 nan 0.000 0.465 144 A N -1.888 120.912 122.820 -0.033 0.000 2.387 144 A HA 0.478 4.798 4.320 -0.000 0.000 0.234 144 A C 0.898 178.514 177.584 0.054 0.000 1.253 144 A CA 0.467 52.515 52.037 0.018 0.000 0.894 144 A CB -0.000 19.052 19.000 0.086 0.000 0.963 144 A HN 0.239 nan 8.150 nan 0.000 0.508 145 K N -0.777 119.654 120.400 0.051 0.000 3.339 145 K HA -0.135 4.185 4.320 -0.000 0.000 0.299 145 K C -0.446 176.204 176.600 0.083 0.000 1.270 145 K CA 1.141 57.460 56.287 0.053 0.000 0.875 145 K CB -2.119 30.401 32.500 0.035 0.000 1.298 145 K HN 0.688 nan 8.250 nan 0.000 0.485 146 K N 1.003 121.489 120.400 0.143 0.000 2.249 146 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 146 K C -0.123 176.637 176.600 0.268 0.000 1.033 146 K CA -0.466 55.942 56.287 0.201 0.000 0.946 146 K CB 0.859 33.492 32.500 0.221 0.000 1.005 146 K HN 0.072 nan 8.250 nan 0.000 0.469 147 R N 3.508 124.122 120.500 0.190 0.000 2.229 147 R HA 0.351 4.691 4.340 -0.000 0.000 0.332 147 R C -0.707 175.709 176.300 0.193 0.000 0.989 147 R CA -0.500 55.652 56.100 0.086 0.000 0.842 147 R CB 0.336 30.651 30.300 0.025 0.000 1.119 147 R HN 0.497 nan 8.270 nan 0.000 0.456 148 F N -1.614 118.328 119.950 -0.013 0.000 2.662 148 F HA 0.646 5.173 4.527 -0.000 0.000 0.312 148 F C -0.884 174.895 175.800 -0.035 0.000 1.113 148 F CA -1.147 56.844 58.000 -0.015 0.000 0.951 148 F CB 1.341 40.337 39.000 -0.005 0.000 1.344 148 F HN 0.169 nan 8.300 nan 0.000 0.462 149 S N 0.530 116.311 115.700 0.134 0.000 2.664 149 S HA 0.893 5.363 4.470 -0.000 0.000 0.304 149 S C -1.136 173.502 174.600 0.063 0.000 1.099 149 S CA -0.828 57.358 58.200 -0.023 0.000 1.003 149 S CB 2.131 65.279 63.200 -0.087 0.000 1.092 149 S HN 0.628 nan 8.310 nan 0.000 0.525 150 V N 1.703 121.572 119.914 -0.075 0.000 2.760 150 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 150 V C -1.863 174.143 176.094 -0.147 0.000 1.077 150 V CA -0.665 61.626 62.300 -0.015 0.000 0.910 150 V CB 1.611 33.478 31.823 0.072 0.000 1.008 150 V HN 0.874 nan 8.190 nan 0.000 0.424 151 Y N 2.618 122.954 120.300 0.060 0.000 2.364 151 Y HA 0.756 5.306 4.550 -0.000 0.000 0.340 151 Y C -0.112 175.821 175.900 0.055 0.000 0.975 151 Y CA -0.742 57.391 58.100 0.055 0.000 1.089 151 Y CB 2.170 40.666 38.460 0.060 0.000 1.192 151 Y HN 0.437 nan 8.280 nan 0.000 0.454 152 V N 3.829 123.869 119.914 0.210 0.000 2.760 152 V HA 0.534 4.654 4.120 -0.000 0.000 0.309 152 V C -0.442 175.726 176.094 0.124 0.000 1.077 152 V CA -0.661 61.722 62.300 0.139 0.000 0.910 152 V CB 1.983 33.855 31.823 0.083 0.000 1.008 152 V HN 0.866 nan 8.190 nan 0.000 0.424 153 T N 2.237 116.862 114.554 0.118 0.000 2.926 153 T HA 0.196 4.545 4.350 -0.000 0.000 0.307 153 T C 1.094 175.813 174.700 0.031 0.000 1.059 153 T CA 0.442 62.603 62.100 0.102 0.000 1.122 153 T CB 0.947 69.936 68.868 0.200 0.000 0.972 153 T HN 0.979 nan 8.240 nan 0.000 0.545 154 E N 1.259 121.480 120.200 0.035 0.000 2.150 154 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 154 E C 0.650 177.242 176.600 -0.013 0.000 0.985 154 E CA 0.623 57.033 56.400 0.016 0.000 0.814 154 E CB -0.296 29.416 29.700 0.021 0.000 0.752 154 E HN 0.699 nan 8.360 nan 0.000 0.466 155 S N 1.319 117.004 115.700 -0.024 0.000 3.590 155 S HA -0.123 4.347 4.470 -0.000 0.000 0.527 155 S C -0.240 174.346 174.600 -0.023 0.000 0.745 155 S CA 0.005 58.170 58.200 -0.060 0.000 1.392 155 S CB -0.769 62.295 63.200 -0.227 0.000 0.906 155 S HN 0.424 nan 8.310 nan 0.000 0.760 156 Q N 3.993 123.786 119.800 -0.011 0.000 2.454 156 Q HA 0.234 4.574 4.340 -0.000 0.000 0.247 156 Q C -1.240 174.689 176.000 -0.117 0.000 1.028 156 Q CA -1.046 54.735 55.803 -0.037 0.000 0.910 156 Q CB 0.349 29.072 28.738 -0.024 0.000 1.276 156 Q HN 0.533 nan 8.270 nan 0.000 0.489 157 P HA 0.020 nan 4.420 nan 0.000 0.267 157 P C -0.067 177.236 177.300 0.005 0.000 1.289 157 P CA 0.402 63.446 63.100 -0.094 0.000 0.866 157 P CB 0.467 32.073 31.700 -0.156 0.000 1.309 158 D N -0.002 120.437 120.400 0.064 0.000 2.339 158 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 158 D C 1.076 177.417 176.300 0.067 0.000 1.050 158 D CA -0.447 53.629 54.000 0.128 0.000 0.856 158 D CB -0.921 40.036 40.800 0.262 0.000 0.922 158 D HN 0.030 nan 8.370 nan 0.000 0.518 159 L N 0.919 122.165 121.223 0.038 0.000 3.839 159 L HA -0.293 4.047 4.340 -0.000 0.000 0.416 159 L C 1.446 178.329 176.870 0.022 0.000 1.195 159 L CA 0.533 55.386 54.840 0.021 0.000 0.946 159 L CB -2.164 39.905 42.059 0.017 0.000 1.891 159 L HN 0.214 nan 8.230 nan 0.000 0.963 160 S N -2.031 113.691 115.700 0.036 0.000 2.474 160 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 160 S C 1.878 176.523 174.600 0.075 0.000 0.997 160 S CA 0.807 59.032 58.200 0.043 0.000 0.949 160 S CB -0.081 63.172 63.200 0.089 0.000 0.766 160 S HN 0.616 nan 8.310 nan 0.000 0.517 161 G N 1.594 110.414 108.800 0.033 0.000 2.421 161 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 161 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 161 G C 1.515 176.445 174.900 0.049 0.000 1.143 161 G CA 0.336 45.456 45.100 0.034 0.000 0.784 161 G HN 0.528 nan 8.290 nan 0.000 0.541 162 K N 0.165 120.584 120.400 0.032 0.000 2.097 162 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 162 K C 1.664 178.278 176.600 0.023 0.000 1.050 162 K CA 0.378 56.678 56.287 0.022 0.000 0.938 162 K CB -0.017 32.489 32.500 0.011 0.000 0.718 162 K HN 0.280 nan 8.250 nan 0.000 0.442 166 K N 0.918 121.282 120.400 -0.059 0.000 2.026 166 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 166 K C 2.210 178.656 176.600 -0.257 0.000 1.048 166 K CA 1.462 57.642 56.287 -0.179 0.000 0.929 166 K CB -0.231 32.213 32.500 -0.092 0.000 0.713 166 K HN 0.509 nan 8.250 nan 0.000 0.439 167 A N 1.411 124.223 122.820 -0.012 0.000 1.933 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 167 A C 2.129 179.739 177.584 0.043 0.000 1.175 167 A CA 1.276 53.374 52.037 0.102 0.000 0.628 167 A CB -0.597 18.523 19.000 0.201 0.000 0.814 167 A HN 0.171 nan 8.150 nan 0.000 0.444 168 L N -1.076 120.148 121.223 0.001 0.000 2.093 168 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 168 L C 2.774 179.610 176.870 -0.057 0.000 1.085 168 L CA 1.185 56.021 54.840 -0.007 0.000 0.755 168 L CB -0.469 41.588 42.059 -0.003 0.000 0.904 168 L HN 0.671 nan 8.230 nan 0.000 0.435 169 C N -0.415 118.805 119.300 -0.133 0.000 2.422 169 C HA -0.200 4.260 4.460 -0.000 0.000 0.279 169 C C 2.562 177.483 174.990 -0.114 0.000 1.305 169 C CA 0.945 59.863 59.018 -0.166 0.000 1.757 169 C CB -0.996 26.597 27.740 -0.245 0.000 1.962 169 C HN 0.534 nan 8.230 nan 0.000 0.499 170 H N -0.464 118.602 119.070 -0.007 0.000 2.529 170 H HA 0.114 4.670 4.556 -0.000 0.000 0.277 170 H C 1.426 176.746 175.328 -0.014 0.000 0.999 170 H CA 0.789 56.832 56.048 -0.008 0.000 1.256 170 H CB 0.056 29.820 29.762 0.003 0.000 1.402 170 H HN 0.415 nan 8.280 nan 0.000 0.566 171 L N 0.625 121.897 121.223 0.082 0.000 2.728 171 L HA 0.079 4.419 4.340 -0.000 0.000 0.235 171 L C 0.198 177.057 176.870 -0.018 0.000 1.197 171 L CA -0.185 54.676 54.840 0.035 0.000 0.992 171 L CB 0.027 42.107 42.059 0.035 0.000 1.263 171 L HN 0.304 nan 8.230 nan 0.000 0.484 172 N N 0.996 119.683 118.700 -0.021 0.000 2.705 172 N HA -0.153 4.587 4.740 -0.000 0.000 0.255 172 N C -0.712 174.723 175.510 -0.126 0.000 1.008 172 N CA 0.443 53.456 53.050 -0.061 0.000 0.742 172 N CB -0.632 37.825 38.487 -0.049 0.000 0.906 172 N HN 0.067 nan 8.380 nan 0.000 0.541 173 V N 1.680 121.507 119.914 -0.145 0.000 2.384 173 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 173 V C -1.703 174.274 176.094 -0.195 0.000 1.020 173 V CA -1.386 60.768 62.300 -0.244 0.000 0.850 173 V CB 1.825 33.512 31.823 -0.227 0.000 0.987 173 V HN 0.064 nan 8.190 nan 0.000 0.436 174 P HA 0.131 nan 4.420 nan 0.000 0.265 174 P C -0.633 176.564 177.300 -0.171 0.000 1.222 174 P CA 0.468 63.468 63.100 -0.168 0.000 0.767 174 P CB 1.550 33.153 31.700 -0.163 0.000 0.801 175 V N 3.908 123.737 119.914 -0.142 0.000 2.823 175 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 175 V C -0.839 175.178 176.094 -0.128 0.000 1.072 175 V CA -0.280 61.941 62.300 -0.132 0.000 0.937 175 V CB 2.660 34.439 31.823 -0.073 0.000 1.013 175 V HN 0.543 nan 8.190 nan 0.000 0.430 176 T N 5.044 119.515 114.554 -0.138 0.000 2.881 176 T HA 0.494 4.844 4.350 -0.000 0.000 0.291 176 T C -0.771 173.993 174.700 0.107 0.000 0.990 176 T CA -0.313 61.767 62.100 -0.033 0.000 0.976 176 T CB 1.469 70.301 68.868 -0.060 0.000 0.970 176 T HN 0.598 nan 8.240 nan 0.000 0.438 177 V N 4.451 124.418 119.914 0.089 0.000 2.498 177 V HA 0.616 4.736 4.120 -0.000 0.000 0.279 177 V C 0.453 176.617 176.094 0.118 0.000 1.048 177 V CA -0.480 61.878 62.300 0.097 0.000 0.967 177 V CB 1.039 32.893 31.823 0.051 0.000 0.988 177 V HN 0.776 nan 8.190 nan 0.000 0.473 178 V N 3.496 123.483 119.914 0.121 0.000 3.074 178 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 178 V C -0.522 175.607 176.094 0.058 0.000 1.117 178 V CA -1.193 61.161 62.300 0.090 0.000 1.014 178 V CB 1.908 33.792 31.823 0.101 0.000 1.057 178 V HN 0.523 nan 8.190 nan 0.000 0.438 179 L N 2.254 123.491 121.223 0.025 0.000 2.452 179 L HA 0.334 4.674 4.340 -0.000 0.000 0.267 179 L C 1.575 178.469 176.870 0.040 0.000 1.188 179 L CA 0.645 55.497 54.840 0.019 0.000 0.821 179 L CB 0.053 42.106 42.059 -0.010 0.000 1.102 179 L HN 0.788 nan 8.230 nan 0.000 0.470 180 D N 1.895 122.325 120.400 0.051 0.000 2.158 180 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 180 D C 1.719 178.049 176.300 0.050 0.000 0.995 180 D CA 1.731 55.779 54.000 0.080 0.000 0.846 180 D CB 0.117 40.967 40.800 0.084 0.000 0.941 180 D HN 0.698 nan 8.370 nan 0.000 0.456 181 A N 0.575 123.407 122.820 0.021 0.000 2.172 181 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 181 A C 2.028 179.614 177.584 0.003 0.000 1.154 181 A CA 1.297 53.337 52.037 0.005 0.000 0.701 181 A CB -0.150 18.843 19.000 -0.012 0.000 0.789 181 A HN 0.209 nan 8.150 nan 0.000 0.465 182 A N -0.863 121.961 122.820 0.006 0.000 2.345 182 A HA 0.436 4.756 4.320 -0.000 0.000 0.225 182 A C 1.665 179.309 177.584 0.100 0.000 1.243 182 A CA 0.487 52.535 52.037 0.018 0.000 0.875 182 A CB -0.302 18.663 19.000 -0.057 0.000 0.929 182 A HN 0.201 nan 8.150 nan 0.000 0.502 183 V N 0.039 119.996 119.914 0.070 0.000 2.261 183 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 183 V C 2.856 178.979 176.094 0.048 0.000 1.047 183 V CA 2.331 64.666 62.300 0.059 0.000 1.015 183 V CB -1.131 30.721 31.823 0.049 0.000 0.642 183 V HN 0.575 nan 8.190 nan 0.000 0.446 184 G N -1.592 107.237 108.800 0.048 0.000 2.450 184 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 184 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 184 G C 1.535 176.459 174.900 0.041 0.000 1.130 184 G CA 1.268 46.386 45.100 0.031 0.000 0.760 184 G HN 0.644 nan 8.290 nan 0.000 0.557 185 Y N 0.134 120.404 120.300 -0.051 0.000 2.243 185 Y HA 0.280 4.830 4.550 -0.000 0.000 0.293 185 Y C 1.391 177.235 175.900 -0.093 0.000 1.124 185 Y CA -0.057 58.007 58.100 -0.059 0.000 1.159 185 Y CB -0.034 38.395 38.460 -0.050 0.000 1.008 185 Y HN 0.137 nan 8.280 nan 0.000 0.527 189 K N 1.618 121.948 120.400 -0.116 0.000 2.570 189 K HA 0.686 5.006 4.320 -0.000 0.000 0.210 189 K C 0.018 176.641 176.600 0.038 0.000 1.048 189 K CA 0.058 56.320 56.287 -0.042 0.000 1.167 189 K CB 1.391 33.864 32.500 -0.046 0.000 0.892 189 K HN 0.162 nan 8.250 nan 0.000 0.480 190 A N 0.570 123.400 122.820 0.018 0.000 2.356 190 A HA 0.376 4.696 4.320 -0.000 0.000 0.323 190 A C -0.390 177.219 177.584 0.041 0.000 1.119 190 A CA -0.817 51.262 52.037 0.070 0.000 0.790 190 A CB 1.133 20.170 19.000 0.061 0.000 1.273 190 A HN 0.220 nan 8.150 nan 0.000 0.452 191 D N -0.321 120.109 120.400 0.050 0.000 2.388 191 D HA 0.209 4.849 4.640 -0.000 0.000 0.208 191 D C 0.371 176.674 176.300 0.006 0.000 1.035 191 D CA 1.130 55.148 54.000 0.031 0.000 0.875 191 D CB 0.351 41.177 40.800 0.045 0.000 0.984 191 D HN 0.593 nan 8.370 nan 0.000 0.508 192 L N -2.997 118.222 121.223 -0.006 0.000 2.775 192 L HA 0.596 4.936 4.340 -0.000 0.000 0.263 192 L C -1.536 175.282 176.870 -0.085 0.000 1.017 192 L CA -1.065 53.729 54.840 -0.078 0.000 0.891 192 L CB 2.198 44.211 42.059 -0.077 0.000 1.482 192 L HN -0.422 nan 8.230 nan 0.000 0.410 193 V N 1.895 121.696 119.914 -0.188 0.000 2.540 193 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 193 V C -0.317 175.559 176.094 -0.363 0.000 1.035 193 V CA -0.221 61.941 62.300 -0.231 0.000 0.873 193 V CB 1.824 33.507 31.823 -0.234 0.000 0.992 193 V HN 0.576 nan 8.190 nan 0.000 0.428 194 I N 5.602 126.018 120.570 -0.257 0.000 2.478 194 I HA 0.677 4.847 4.170 -0.000 0.000 0.287 194 I C -0.654 175.339 176.117 -0.207 0.000 1.042 194 I CA -0.809 60.363 61.300 -0.213 0.000 1.067 194 I CB 2.028 39.960 38.000 -0.114 0.000 1.233 194 I HN 0.526 nan 8.210 nan 0.000 0.431 195 V N 2.328 122.100 119.914 -0.237 0.000 3.130 195 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 195 V C 0.013 176.069 176.094 -0.063 0.000 1.158 195 V CA -0.430 61.798 62.300 -0.121 0.000 1.029 195 V CB 1.534 33.306 31.823 -0.086 0.000 1.057 195 V HN 0.706 nan 8.190 nan 0.000 0.436 196 G N 0.298 109.089 108.800 -0.016 0.000 2.531 196 G HA2 0.917 4.877 3.960 -0.000 0.000 0.281 196 G HA3 0.917 4.877 3.960 -0.000 0.000 0.281 196 G C -0.372 174.552 174.900 0.040 0.000 1.382 196 G CA -0.355 44.745 45.100 -0.000 0.000 1.045 196 G HN 1.912 nan 8.290 nan 0.000 0.533 197 A N -1.950 120.894 122.820 0.041 0.000 2.572 197 A HA 0.672 4.992 4.320 -0.000 0.000 0.295 197 A C 0.388 178.006 177.584 0.058 0.000 1.072 197 A CA -0.380 51.690 52.037 0.055 0.000 0.691 197 A CB 1.426 20.451 19.000 0.043 0.000 1.291 197 A HN 0.471 nan 8.150 nan 0.000 0.404 198 E N 0.341 120.577 120.200 0.060 0.000 2.102 198 E HA 0.211 4.561 4.350 -0.000 0.000 0.190 198 E C 0.857 177.474 176.600 0.028 0.000 0.971 198 E CA 1.221 57.654 56.400 0.055 0.000 0.821 198 E CB 0.492 30.217 29.700 0.042 0.000 0.777 198 E HN 0.871 nan 8.360 nan 0.000 0.460 199 G N 0.201 109.002 108.800 0.002 0.000 2.720 199 G HA2 0.440 4.399 3.960 -0.000 0.000 0.295 199 G HA3 0.440 4.399 3.960 -0.000 0.000 0.295 199 G C -1.467 173.421 174.900 -0.020 0.000 1.437 199 G CA -0.525 44.569 45.100 -0.009 0.000 0.886 199 G HN -0.060 nan 8.290 nan 0.000 0.509 200 V N 1.737 121.626 119.914 -0.041 0.000 2.409 200 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 200 V C 0.796 176.753 176.094 -0.228 0.000 1.020 200 V CA -0.662 61.529 62.300 -0.182 0.000 0.848 200 V CB 1.057 32.649 31.823 -0.384 0.000 0.990 200 V HN 0.945 nan 8.190 nan 0.000 0.430 201 V N 2.272 122.076 119.914 -0.183 0.000 3.295 201 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 201 V C 1.262 177.202 176.094 -0.256 0.000 1.068 201 V CA -0.170 62.022 62.300 -0.181 0.000 1.062 201 V CB 0.662 32.387 31.823 -0.163 0.000 1.162 201 V HN 0.837 nan 8.190 nan 0.000 0.456 202 E N 1.523 121.597 120.200 -0.211 0.000 2.171 202 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 202 E C 1.388 177.835 176.600 -0.255 0.000 0.997 202 E CA 1.894 58.200 56.400 -0.157 0.000 0.810 202 E CB -0.336 29.391 29.700 0.044 0.000 0.738 202 E HN 1.008 nan 8.360 nan 0.000 0.467 203 N N -0.520 117.836 118.700 -0.573 0.000 2.383 203 N HA 0.056 4.796 4.740 -0.000 0.000 0.192 203 N C 1.017 176.364 175.510 -0.271 0.000 1.141 203 N CA 0.691 53.417 53.050 -0.541 0.000 0.851 203 N CB 0.706 38.562 38.487 -1.052 0.000 0.976 203 N HN 0.165 nan 8.380 nan 0.000 0.465 204 G N -2.028 106.620 108.800 -0.252 0.000 2.179 204 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 204 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 204 G C 0.409 175.213 174.900 -0.160 0.000 0.977 204 G CA 0.042 45.019 45.100 -0.206 0.000 0.641 204 G HN 0.800 nan 8.290 nan 0.000 0.533 205 G N -0.302 108.421 108.800 -0.128 0.000 2.588 205 G HA2 0.782 4.742 3.960 -0.000 0.000 0.281 205 G HA3 0.782 4.742 3.960 -0.000 0.000 0.281 205 G C 0.182 175.057 174.900 -0.041 0.000 1.236 205 G CA -0.273 44.773 45.100 -0.090 0.000 0.969 205 G HN 1.442 nan 8.290 nan 0.000 0.504 206 I N -2.816 117.728 120.570 -0.045 0.000 2.934 206 I HA 0.667 4.837 4.170 -0.000 0.000 0.306 206 I C -1.040 175.128 176.117 0.085 0.000 1.110 206 I CA -1.342 59.968 61.300 0.016 0.000 1.019 206 I CB 2.538 40.550 38.000 0.019 0.000 1.227 206 I HN 0.246 nan 8.210 nan 0.000 0.434 207 I N 3.297 123.914 120.570 0.077 0.000 2.378 207 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 207 I C -0.443 175.718 176.117 0.073 0.000 0.992 207 I CA -0.223 61.130 61.300 0.089 0.000 1.154 207 I CB 1.507 39.522 38.000 0.025 0.000 1.315 207 I HN 0.744 nan 8.210 nan 0.000 0.448 208 N N 3.695 122.453 118.700 0.097 0.000 3.039 208 N HA 0.226 4.966 4.740 -0.000 0.000 0.257 208 N C -1.108 174.500 175.510 0.162 0.000 1.497 208 N CA -0.884 52.241 53.050 0.125 0.000 0.861 208 N CB 1.908 40.472 38.487 0.129 0.000 1.479 208 N HN 0.331 nan 8.380 nan 0.000 0.547 209 K N 1.826 122.358 120.400 0.219 0.000 2.491 209 K HA 0.025 4.345 4.320 -0.000 0.000 0.279 209 K C -0.127 176.630 176.600 0.261 0.000 1.026 209 K CA -0.056 56.397 56.287 0.276 0.000 1.070 209 K CB -0.271 32.413 32.500 0.307 0.000 0.887 209 K HN 0.420 nan 8.250 nan 0.000 0.481 210 I N 5.015 125.697 120.570 0.186 0.000 3.148 210 I HA -0.062 4.108 4.170 -0.000 0.000 0.317 210 I C 1.208 177.393 176.117 0.113 0.000 1.237 210 I CA 2.468 63.828 61.300 0.099 0.000 1.423 210 I CB -0.254 37.761 38.000 0.025 0.000 1.352 210 I HN 0.897 nan 8.210 nan 0.000 0.526 211 G N 3.385 112.153 108.800 -0.053 0.000 2.480 211 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.193 211 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.193 211 G C 0.911 175.525 174.900 -0.477 0.000 1.004 211 G CA 0.171 45.130 45.100 -0.235 0.000 0.696 211 G HN 0.571 nan 8.290 nan 0.000 0.478 212 T N 1.298 115.604 114.554 -0.413 0.000 2.684 212 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 212 T C 2.097 176.716 174.700 -0.134 0.000 1.036 212 T CA 1.726 63.692 62.100 -0.224 0.000 1.148 212 T CB -0.391 68.473 68.868 -0.006 0.000 0.863 212 T HN 0.475 nan 8.240 nan 0.000 0.436 213 N N 1.007 119.620 118.700 -0.145 0.000 2.036 213 N HA -0.125 4.615 4.740 -0.000 0.000 0.195 213 N C 0.990 176.391 175.510 -0.182 0.000 1.037 213 N CA 1.197 54.138 53.050 -0.183 0.000 0.855 213 N CB -0.124 38.280 38.487 -0.138 0.000 1.033 213 N HN 0.554 nan 8.380 nan 0.000 0.423 217 V N 0.533 120.280 119.914 -0.280 0.000 2.287 217 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 217 V C 2.499 178.518 176.094 -0.125 0.000 1.053 217 V CA 2.499 64.687 62.300 -0.186 0.000 1.027 217 V CB -1.234 30.505 31.823 -0.140 0.000 0.646 217 V HN 0.741 nan 8.190 nan 0.000 0.447 218 C N 0.221 119.465 119.300 -0.093 0.000 2.422 218 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 218 C C 3.083 178.049 174.990 -0.040 0.000 1.305 218 C CA 0.703 59.689 59.018 -0.053 0.000 1.757 218 C CB -1.327 26.396 27.740 -0.029 0.000 1.962 218 C HN 0.641 nan 8.230 nan 0.000 0.499 219 A N 0.387 123.189 122.820 -0.030 0.000 1.898 219 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 219 A C 2.175 179.740 177.584 -0.031 0.000 1.181 219 A CA 1.902 53.944 52.037 0.008 0.000 0.620 219 A CB -0.512 18.565 19.000 0.127 0.000 0.819 219 A HN 0.661 nan 8.150 nan 0.000 0.442 220 K N -0.123 120.229 120.400 -0.080 0.000 2.097 220 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 220 K C 2.049 178.615 176.600 -0.055 0.000 1.049 220 K CA 1.221 57.463 56.287 -0.076 0.000 0.933 220 K CB -0.346 32.086 32.500 -0.113 0.000 0.717 220 K HN 0.331 nan 8.250 nan 0.000 0.442 221 A N 0.849 123.635 122.820 -0.057 0.000 1.978 221 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 221 A C 1.610 179.173 177.584 -0.035 0.000 1.170 221 A CA 1.543 53.553 52.037 -0.044 0.000 0.636 221 A CB -0.298 18.676 19.000 -0.044 0.000 0.810 221 A HN 0.523 nan 8.150 nan 0.000 0.448 222 Q N -1.749 118.031 119.800 -0.032 0.000 2.220 222 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 222 Q C -0.389 175.597 176.000 -0.022 0.000 0.865 222 Q CA -0.093 55.694 55.803 -0.028 0.000 0.960 222 Q CB 0.283 29.002 28.738 -0.031 0.000 1.097 222 Q HN 0.629 nan 8.270 nan 0.000 0.493 223 N N 1.781 120.467 118.700 -0.022 0.000 2.756 223 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 223 N C -1.478 174.024 175.510 -0.013 0.000 1.062 223 N CA 0.664 53.704 53.050 -0.016 0.000 0.696 223 N CB -0.247 38.233 38.487 -0.012 0.000 0.946 223 N HN 0.058 nan 8.380 nan 0.000 0.548 224 K N 0.661 121.053 120.400 -0.013 0.000 2.159 224 K HA 0.463 4.783 4.320 -0.000 0.000 0.266 224 K C -2.313 174.264 176.600 -0.039 0.000 0.975 224 K CA -1.629 54.646 56.287 -0.020 0.000 0.865 224 K CB 1.022 33.516 32.500 -0.010 0.000 1.087 224 K HN 0.090 nan 8.250 nan 0.000 0.446 225 P HA 0.087 nan 4.420 nan 0.000 0.268 225 P C -0.822 176.269 177.300 -0.347 0.000 1.204 225 P CA -0.136 62.824 63.100 -0.233 0.000 0.768 225 P CB 0.319 31.829 31.700 -0.318 0.000 0.842 226 F N 4.229 123.938 119.950 -0.401 0.000 2.347 226 F HA 0.373 4.900 4.527 -0.000 0.000 0.366 226 F C -0.900 174.787 175.800 -0.187 0.000 1.107 226 F CA -0.684 57.150 58.000 -0.277 0.000 1.058 226 F CB 0.605 39.521 39.000 -0.139 0.000 1.236 226 F HN 0.168 nan 8.300 nan 0.000 0.456 227 Y N 4.420 124.599 120.300 -0.203 0.000 2.387 227 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 227 Y C -0.398 175.409 175.900 -0.154 0.000 1.067 227 Y CA -1.580 56.495 58.100 -0.041 0.000 1.114 227 Y CB 1.491 39.989 38.460 0.063 0.000 1.208 227 Y HN 0.191 nan 8.280 nan 0.000 0.458 228 V N 4.167 124.208 119.914 0.213 0.000 2.495 228 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 228 V C -0.694 175.494 176.094 0.157 0.000 1.031 228 V CA -0.981 61.384 62.300 0.109 0.000 0.871 228 V CB 1.753 33.641 31.823 0.107 0.000 0.988 228 V HN 0.576 nan 8.190 nan 0.000 0.432 229 V N 2.215 122.171 119.914 0.070 0.000 2.444 229 V HA 1.056 5.175 4.120 -0.000 0.000 0.294 229 V C -0.238 175.862 176.094 0.010 0.000 1.022 229 V CA -0.465 61.866 62.300 0.052 0.000 0.850 229 V CB 1.102 32.906 31.823 -0.031 0.000 0.992 229 V HN 1.288 nan 8.190 nan 0.000 0.426 230 A N 3.271 126.093 122.820 0.004 0.000 2.594 230 A HA 0.785 5.105 4.320 -0.000 0.000 0.296 230 A C -0.810 176.699 177.584 -0.124 0.000 1.061 230 A CA -0.807 51.202 52.037 -0.047 0.000 0.689 230 A CB 1.376 20.378 19.000 0.003 0.000 1.280 230 A HN 0.914 nan 8.150 nan 0.000 0.406 231 E N 0.585 120.589 120.200 -0.328 0.000 2.390 231 E HA 0.348 4.698 4.350 -0.000 0.000 0.261 231 E C 1.380 177.633 176.600 -0.579 0.000 1.076 231 E CA 0.432 56.493 56.400 -0.565 0.000 0.905 231 E CB 0.795 29.852 29.700 -1.071 0.000 0.984 231 E HN 0.743 nan 8.360 nan 0.000 0.427 232 S N 1.478 116.828 115.700 -0.583 0.000 2.419 232 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 232 S C 1.629 175.943 174.600 -0.476 0.000 1.016 232 S CA 1.085 58.815 58.200 -0.783 0.000 0.974 232 S CB -0.595 62.172 63.200 -0.721 0.000 0.786 232 S HN 0.614 nan 8.310 nan 0.000 0.492 233 F N 1.206 121.059 119.950 -0.161 0.000 2.722 233 F HA 0.412 4.939 4.527 -0.000 0.000 0.298 233 F C 1.496 177.347 175.800 0.085 0.000 1.175 233 F CA -0.271 57.707 58.000 -0.036 0.000 1.462 233 F CB -0.670 38.318 39.000 -0.019 0.000 1.111 233 F HN 0.084 nan 8.300 nan 0.000 0.592 234 K N -0.254 120.211 120.400 0.109 0.000 2.404 234 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 234 K C -0.335 176.472 176.600 0.345 0.000 1.023 234 K CA -0.285 56.138 56.287 0.228 0.000 1.094 234 K CB -0.078 32.472 32.500 0.083 0.000 0.841 234 K HN 0.048 nan 8.250 nan 0.000 0.523 235 F N 1.376 121.377 119.950 0.086 0.000 2.533 235 F HA 0.037 4.564 4.527 -0.000 0.000 0.378 235 F C 0.430 176.375 175.800 0.242 0.000 1.070 235 F CA -0.770 57.316 58.000 0.145 0.000 1.172 235 F CB 0.243 39.360 39.000 0.195 0.000 1.085 235 F HN -0.293 nan 8.300 nan 0.000 0.552 236 V N 5.995 126.054 119.914 0.240 0.000 2.715 236 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 236 V C 0.033 176.169 176.094 0.070 0.000 1.054 236 V CA -1.080 61.328 62.300 0.181 0.000 0.928 236 V CB 1.785 33.637 31.823 0.050 0.000 1.007 236 V HN 0.663 nan 8.190 nan 0.000 0.437 237 R N 6.260 126.779 120.500 0.032 0.000 3.268 237 R HA 0.533 4.873 4.340 -0.000 0.000 0.217 237 R C -1.149 175.160 176.300 0.015 0.000 1.568 237 R CA 0.082 56.150 56.100 -0.053 0.000 1.322 237 R CB -0.256 29.954 30.300 -0.150 0.000 1.280 237 R HN 0.516 nan 8.270 nan 0.000 0.667 238 L N 1.420 122.651 121.223 0.013 0.000 2.472 238 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 238 L C -1.046 175.834 176.870 0.016 0.000 0.963 238 L CA -0.828 54.029 54.840 0.030 0.000 0.829 238 L CB 2.270 44.337 42.059 0.015 0.000 1.348 238 L HN 0.321 nan 8.230 nan 0.000 0.408 239 F N 3.664 123.564 119.950 -0.083 0.000 2.564 239 F HA 0.489 5.016 4.527 -0.000 0.000 0.368 239 F C -2.292 173.414 175.800 -0.157 0.000 1.127 239 F CA -1.624 56.317 58.000 -0.098 0.000 1.170 239 F CB 1.283 40.245 39.000 -0.062 0.000 1.397 239 F HN 0.179 nan 8.300 nan 0.000 0.493 240 P HA 0.240 nan 4.420 nan 0.000 0.279 240 P C 0.356 177.500 177.300 -0.261 0.000 1.239 240 P CA -0.210 62.650 63.100 -0.400 0.000 0.789 240 P CB 1.491 32.593 31.700 -0.998 0.000 0.933 241 L N 1.246 122.421 121.223 -0.079 0.000 2.556 241 L HA 0.190 4.530 4.340 -0.000 0.000 0.226 241 L C 0.385 177.301 176.870 0.077 0.000 1.089 241 L CA 0.459 55.335 54.840 0.060 0.000 0.864 241 L CB -0.176 41.930 42.059 0.079 0.000 1.067 241 L HN 0.595 nan 8.230 nan 0.000 0.477 242 N N -4.387 114.315 118.700 0.003 0.000 3.261 242 N HA 0.001 4.741 4.740 -0.000 0.000 0.248 242 N C -0.075 175.470 175.510 0.058 0.000 1.498 242 N CA -0.692 52.418 53.050 0.100 0.000 0.884 242 N CB 0.280 38.815 38.487 0.079 0.000 1.428 242 N HN -0.337 nan 8.380 nan 0.000 0.517 243 Q N -0.148 119.725 119.800 0.122 0.000 2.325 243 Q HA -0.183 4.157 4.340 -0.000 0.000 0.211 243 Q C 0.800 176.833 176.000 0.055 0.000 0.988 243 Q CA 1.790 57.653 55.803 0.100 0.000 0.887 243 Q CB -0.389 28.403 28.738 0.090 0.000 0.915 243 Q HN 0.716 nan 8.270 nan 0.000 0.440 244 Q N -0.081 119.744 119.800 0.040 0.000 2.331 244 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 244 Q C 0.783 176.798 176.000 0.024 0.000 0.944 244 Q CA 0.515 56.342 55.803 0.041 0.000 0.892 244 Q CB 0.313 29.076 28.738 0.041 0.000 0.983 244 Q HN 0.397 nan 8.270 nan 0.000 0.482 245 D N 0.594 120.987 120.400 -0.011 0.000 2.363 245 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 245 D C 0.053 176.341 176.300 -0.021 0.000 1.020 245 D CA 0.338 54.323 54.000 -0.025 0.000 0.892 245 D CB 0.371 41.133 40.800 -0.064 0.000 0.900 245 D HN -0.017 nan 8.370 nan 0.000 0.531 246 V N 3.009 122.920 119.914 -0.004 0.000 2.408 246 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 246 V C -1.990 174.166 176.094 0.105 0.000 1.047 246 V CA -1.574 60.759 62.300 0.055 0.000 0.937 246 V CB 0.994 32.853 31.823 0.061 0.000 0.999 246 V HN -0.109 nan 8.190 nan 0.000 0.472 247 P HA 0.003 nan 4.420 nan 0.000 0.263 247 P C 0.345 177.664 177.300 0.032 0.000 1.175 247 P CA 0.177 63.312 63.100 0.058 0.000 0.761 247 P CB 0.586 32.264 31.700 -0.038 0.000 0.794 248 D N 2.705 123.129 120.400 0.041 0.000 2.123 248 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 248 D C 1.748 178.085 176.300 0.062 0.000 0.992 248 D CA 1.466 55.546 54.000 0.134 0.000 0.833 248 D CB -0.223 40.744 40.800 0.278 0.000 0.954 248 D HN 0.545 nan 8.370 nan 0.000 0.455 249 K N -0.119 120.227 120.400 -0.089 0.000 2.228 249 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 249 K C 1.518 178.028 176.600 -0.150 0.000 1.045 249 K CA 1.151 57.334 56.287 -0.174 0.000 0.931 249 K CB -0.502 31.778 32.500 -0.366 0.000 0.727 249 K HN 0.112 nan 8.250 nan 0.000 0.458 250 F N 2.060 122.028 119.950 0.030 0.000 2.743 250 F HA 0.121 4.648 4.527 -0.000 0.000 0.297 250 F C 1.760 177.554 175.800 -0.011 0.000 1.131 250 F CA 0.382 58.392 58.000 0.018 0.000 1.426 250 F CB 0.144 39.160 39.000 0.027 0.000 1.116 250 F HN 0.136 nan 8.300 nan 0.000 0.583 251 K N -1.862 118.558 120.400 0.033 0.000 2.402 251 K HA 0.166 4.486 4.320 -0.000 0.000 0.203 251 K C -0.304 176.172 176.600 -0.206 0.000 1.077 251 K CA 0.111 56.319 56.287 -0.132 0.000 1.051 251 K CB 0.126 32.423 32.500 -0.338 0.000 0.907 251 K HN 0.161 nan 8.250 nan 0.000 0.554 267 K N 0.091 120.485 120.400 -0.011 0.000 2.544 267 K HA 0.410 4.730 4.320 -0.000 0.000 0.213 267 K C -0.167 176.422 176.600 -0.020 0.000 1.392 267 K CA 0.124 56.405 56.287 -0.009 0.000 0.980 267 K CB 1.768 34.269 32.500 0.002 0.000 1.177 267 K HN 0.339 nan 8.250 nan 0.000 0.570 268 E N 0.700 120.880 120.200 -0.033 0.000 2.388 268 E HA 0.182 4.532 4.350 -0.000 0.000 0.289 268 E C -1.613 174.907 176.600 -0.135 0.000 0.944 268 E CA -0.127 56.220 56.400 -0.088 0.000 0.792 268 E CB 1.631 31.325 29.700 -0.010 0.000 1.239 268 E HN -0.077 nan 8.360 nan 0.000 0.412 269 E N 2.295 122.333 120.200 -0.270 0.000 2.238 269 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 269 E C -0.953 175.406 176.600 -0.401 0.000 0.887 269 E CA -0.828 55.463 56.400 -0.181 0.000 0.769 269 E CB 1.490 31.152 29.700 -0.064 0.000 1.187 269 E HN 0.425 nan 8.360 nan 0.000 0.416 270 H N 2.098 121.255 119.070 0.145 0.000 2.511 270 H HA 0.211 4.767 4.556 -0.000 0.000 0.228 270 H C -2.359 173.038 175.328 0.116 0.000 1.424 270 H CA -1.479 54.616 56.048 0.078 0.000 1.321 270 H CB 0.702 30.508 29.762 0.073 0.000 1.720 270 H HN 0.297 nan 8.280 nan 0.000 0.512 271 P HA -0.007 nan 4.420 nan 0.000 0.279 271 P C 0.433 177.717 177.300 -0.027 0.000 1.239 271 P CA -0.265 62.854 63.100 0.030 0.000 0.789 271 P CB 1.361 33.048 31.700 -0.021 0.000 0.933 272 W N 2.326 123.636 121.300 0.016 0.000 2.640 272 W HA 0.052 4.712 4.660 -0.000 0.000 0.268 272 W C 1.057 177.615 176.519 0.066 0.000 1.263 272 W CA 0.514 57.897 57.345 0.064 0.000 1.344 272 W CB -0.037 29.463 29.460 0.068 0.000 1.093 272 W HN 0.158 nan 8.180 nan 0.000 0.603 273 V N -0.645 119.408 119.914 0.232 0.000 3.113 273 V HA 0.787 4.907 4.120 -0.000 0.000 0.316 273 V C -0.801 175.354 176.094 0.102 0.000 1.125 273 V CA -0.988 61.413 62.300 0.167 0.000 1.026 273 V CB 1.769 33.686 31.823 0.157 0.000 1.080 273 V HN 0.005 nan 8.190 nan 0.000 0.444 274 D N -0.105 120.354 120.400 0.098 0.000 2.626 274 D HA 0.452 5.092 4.640 -0.000 0.000 0.278 274 D C -1.362 175.016 176.300 0.130 0.000 1.211 274 D CA -0.569 53.484 54.000 0.090 0.000 0.903 274 D CB 1.591 42.418 40.800 0.044 0.000 1.408 274 D HN 0.820 nan 8.370 nan 0.000 0.454 275 Y N -0.323 119.968 120.300 -0.014 0.000 2.387 275 Y HA 0.641 5.191 4.550 -0.000 0.000 0.336 275 Y C -0.996 174.871 175.900 -0.054 0.000 1.067 275 Y CA -0.400 57.682 58.100 -0.031 0.000 1.114 275 Y CB 2.266 40.709 38.460 -0.029 0.000 1.208 275 Y HN 0.402 nan 8.280 nan 0.000 0.458 276 T N 6.090 120.218 114.554 -0.710 0.000 2.815 276 T HA 0.675 5.025 4.350 -0.000 0.000 0.289 276 T C -0.435 173.656 174.700 -1.016 0.000 1.000 276 T CA -0.459 61.221 62.100 -0.700 0.000 0.958 276 T CB 0.567 69.214 68.868 -0.368 0.000 0.944 276 T HN 0.907 nan 8.240 nan 0.000 0.442 277 A N 5.527 127.776 122.820 -0.953 0.000 2.425 277 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 277 A C -0.674 176.714 177.584 -0.327 0.000 1.077 277 A CA -1.092 50.579 52.037 -0.610 0.000 0.781 277 A CB 0.064 18.890 19.000 -0.290 0.000 1.020 277 A HN 0.551 nan 8.150 nan 0.000 0.494 278 P HA -0.198 nan 4.420 nan 0.000 0.218 278 P C 1.384 178.616 177.300 -0.113 0.000 1.148 278 P CA 1.961 64.982 63.100 -0.131 0.000 0.822 278 P CB -0.155 31.488 31.700 -0.095 0.000 0.784 279 S N -0.065 115.570 115.700 -0.108 0.000 2.442 279 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 279 S C 1.886 176.409 174.600 -0.128 0.000 1.007 279 S CA 0.832 58.978 58.200 -0.091 0.000 0.965 279 S CB -1.487 61.671 63.200 -0.071 0.000 0.773 279 S HN 0.157 nan 8.310 nan 0.000 0.504 280 L N 0.549 121.652 121.223 -0.201 0.000 2.611 280 L HA 0.463 4.803 4.340 -0.000 0.000 0.229 280 L C 0.013 176.702 176.870 -0.302 0.000 1.137 280 L CA 0.056 54.722 54.840 -0.289 0.000 0.901 280 L CB -0.172 41.637 42.059 -0.416 0.000 1.098 280 L HN 0.275 nan 8.230 nan 0.000 0.456 281 I N -1.180 119.307 120.570 -0.138 0.000 2.433 281 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 281 I C 0.953 177.110 176.117 0.067 0.000 1.001 281 I CA -0.183 61.136 61.300 0.031 0.000 1.119 281 I CB 2.179 40.209 38.000 0.050 0.000 1.289 281 I HN -0.119 nan 8.210 nan 0.000 0.438 282 T N 5.456 120.101 114.554 0.152 0.000 2.814 282 T HA 0.286 4.636 4.350 -0.000 0.000 0.254 282 T C 0.444 175.223 174.700 0.132 0.000 1.037 282 T CA 0.839 63.023 62.100 0.139 0.000 1.143 282 T CB 0.179 69.143 68.868 0.159 0.000 0.866 282 T HN 0.317 nan 8.240 nan 0.000 0.431 283 L N 0.107 121.439 121.223 0.183 0.000 2.540 283 L HA 0.548 4.888 4.340 -0.000 0.000 0.256 283 L C -1.874 174.918 176.870 -0.131 0.000 1.001 283 L CA -1.059 53.725 54.840 -0.094 0.000 0.843 283 L CB 2.456 44.272 42.059 -0.405 0.000 1.436 283 L HN 0.011 nan 8.230 nan 0.000 0.410 284 L N 1.642 122.678 121.223 -0.311 0.000 2.343 284 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 284 L C -1.063 175.584 176.870 -0.371 0.000 0.996 284 L CA 0.035 54.766 54.840 -0.181 0.000 0.831 284 L CB 1.300 43.314 42.059 -0.076 0.000 1.232 284 L HN 0.210 nan 8.230 nan 0.000 0.413 285 F N 1.722 121.581 119.950 -0.153 0.000 2.390 285 F HA 0.548 5.075 4.527 -0.000 0.000 0.361 285 F C 0.834 176.571 175.800 -0.105 0.000 1.124 285 F CA -0.109 57.780 58.000 -0.185 0.000 1.149 285 F CB 1.355 40.193 39.000 -0.270 0.000 1.160 285 F HN 0.363 nan 8.300 nan 0.000 0.501 286 T N 1.123 115.684 114.554 0.012 0.000 2.864 286 T HA 0.173 4.523 4.350 -0.000 0.000 0.289 286 T C 0.726 175.394 174.700 -0.054 0.000 1.082 286 T CA -0.701 61.394 62.100 -0.008 0.000 1.009 286 T CB 1.090 69.985 68.868 0.046 0.000 1.234 286 T HN 0.669 nan 8.240 nan 0.000 0.526 287 D N 1.442 121.772 120.400 -0.117 0.000 2.371 287 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 287 D C 1.630 177.862 176.300 -0.112 0.000 0.986 287 D CA 0.509 54.441 54.000 -0.114 0.000 0.899 287 D CB 0.076 40.787 40.800 -0.148 0.000 0.902 287 D HN 0.427 nan 8.370 nan 0.000 0.530 288 L N -0.180 120.967 121.223 -0.125 0.000 2.509 288 L HA 0.293 4.633 4.340 -0.000 0.000 0.222 288 L C 1.345 178.185 176.870 -0.050 0.000 1.123 288 L CA 0.351 55.134 54.840 -0.095 0.000 0.856 288 L CB -0.136 41.858 42.059 -0.109 0.000 0.985 288 L HN 0.237 nan 8.230 nan 0.000 0.456 289 G N -0.570 108.199 108.800 -0.051 0.000 2.343 289 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.465 289 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.465 289 G C -1.049 173.784 174.900 -0.111 0.000 1.282 289 G CA -0.945 44.123 45.100 -0.053 0.000 0.996 289 G HN -0.275 nan 8.290 nan 0.000 0.521 290 V N 0.873 120.684 119.914 -0.173 0.000 2.508 290 V HA 0.571 4.691 4.120 -0.000 0.000 0.281 290 V C 0.693 176.611 176.094 -0.293 0.000 1.041 290 V CA 0.211 62.267 62.300 -0.407 0.000 1.016 290 V CB 0.413 31.974 31.823 -0.436 0.000 0.984 290 V HN 0.661 nan 8.190 nan 0.000 0.478 291 L N 4.085 125.114 121.223 -0.323 0.000 2.393 291 L HA 0.657 4.997 4.340 -0.000 0.000 0.260 291 L C 0.216 176.983 176.870 -0.172 0.000 1.002 291 L CA -0.733 54.002 54.840 -0.174 0.000 0.818 291 L CB 2.590 44.603 42.059 -0.076 0.000 1.369 291 L HN 0.670 nan 8.230 nan 0.000 0.412 292 T N -2.812 111.682 114.554 -0.100 0.000 2.922 292 T HA 0.353 4.703 4.350 -0.000 0.000 0.285 292 T C -2.100 172.563 174.700 -0.062 0.000 1.005 292 T CA -1.830 60.228 62.100 -0.069 0.000 1.061 292 T CB 1.657 70.503 68.868 -0.036 0.000 1.007 292 T HN 0.310 nan 8.240 nan 0.000 0.502 293 P HA -0.190 nan 4.420 nan 0.000 0.216 293 P C 1.916 179.177 177.300 -0.064 0.000 1.154 293 P CA 1.699 64.756 63.100 -0.073 0.000 0.865 293 P CB -0.139 31.520 31.700 -0.068 0.000 0.789 294 S N -0.815 114.864 115.700 -0.034 0.000 2.423 294 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 294 S C 2.007 176.606 174.600 -0.002 0.000 1.014 294 S CA 1.028 59.221 58.200 -0.010 0.000 0.965 294 S CB -1.287 61.916 63.200 0.005 0.000 0.785 294 S HN 0.134 nan 8.310 nan 0.000 0.495 295 A N 1.131 123.945 122.820 -0.010 0.000 2.167 295 A HA 0.287 4.607 4.320 -0.000 0.000 0.214 295 A C 2.166 179.761 177.584 0.019 0.000 1.151 295 A CA 0.720 52.761 52.037 0.006 0.000 0.735 295 A CB -0.717 18.282 19.000 -0.003 0.000 0.802 295 A HN 0.400 nan 8.150 nan 0.000 0.467 296 V N 1.092 120.997 119.914 -0.015 0.000 2.287 296 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 296 V C 2.990 179.099 176.094 0.025 0.000 1.053 296 V CA 2.482 64.764 62.300 -0.029 0.000 1.027 296 V CB -1.027 30.678 31.823 -0.197 0.000 0.646 296 V HN 0.797 nan 8.190 nan 0.000 0.447 297 S N 0.056 115.766 115.700 0.016 0.000 2.380 297 S HA -0.315 4.155 4.470 -0.000 0.000 0.229 297 S C 1.680 176.336 174.600 0.093 0.000 1.043 297 S CA 1.883 60.118 58.200 0.058 0.000 1.038 297 S CB -0.702 62.542 63.200 0.073 0.000 0.872 297 S HN 0.636 nan 8.310 nan 0.000 0.456 298 D N 1.442 121.892 120.400 0.083 0.000 2.097 298 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 298 D C 2.137 178.510 176.300 0.122 0.000 0.989 298 D CA 1.253 55.306 54.000 0.088 0.000 0.827 298 D CB -0.300 40.539 40.800 0.065 0.000 0.966 298 D HN 0.394 nan 8.370 nan 0.000 0.456 299 E N 0.789 121.081 120.200 0.153 0.000 2.106 299 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 299 E C 2.349 179.119 176.600 0.284 0.000 0.984 299 E CA 0.066 56.586 56.400 0.200 0.000 0.806 299 E CB -0.439 29.416 29.700 0.258 0.000 0.750 299 E HN 0.314 nan 8.360 nan 0.000 0.458 300 L N 0.452 121.898 121.223 0.371 0.000 2.083 300 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 300 L C 2.243 179.336 176.870 0.371 0.000 1.083 300 L CA 0.809 55.937 54.840 0.481 0.000 0.752 300 L CB -0.082 42.192 42.059 0.359 0.000 0.899 300 L HN 0.071 nan 8.230 nan 0.000 0.433 301 I N -0.297 120.411 120.570 0.230 0.000 2.163 301 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 301 I C 2.443 178.677 176.117 0.195 0.000 1.081 301 I CA 1.384 62.796 61.300 0.188 0.000 1.353 301 I CB -0.262 37.810 38.000 0.120 0.000 1.054 301 I HN 0.158 nan 8.210 nan 0.000 0.407 302 K N 0.585 121.079 120.400 0.156 0.000 2.113 302 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 302 K C 2.128 178.810 176.600 0.137 0.000 1.047 302 K CA 1.347 57.709 56.287 0.125 0.000 0.928 302 K CB -0.269 32.287 32.500 0.093 0.000 0.716 302 K HN 0.329 nan 8.250 nan 0.000 0.446 303 L N -0.048 121.269 121.223 0.156 0.000 1.976 303 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 303 L C 2.087 179.028 176.870 0.117 0.000 1.071 303 L CA 1.697 56.596 54.840 0.098 0.000 0.746 303 L CB -0.311 41.774 42.059 0.044 0.000 0.890 303 L HN 0.215 nan 8.230 nan 0.000 0.432 304 Y N -0.032 120.349 120.300 0.136 0.000 2.333 304 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 304 Y C 2.115 178.084 175.900 0.115 0.000 1.144 304 Y CA 0.936 59.117 58.100 0.134 0.000 1.228 304 Y CB 0.020 38.555 38.460 0.125 0.000 0.985 304 Y HN 0.199 nan 8.280 nan 0.000 0.542 305 L N -0.854 120.509 121.223 0.233 0.000 2.685 305 L HA 0.212 4.552 4.340 -0.000 0.000 0.233 305 L C 2.114 179.059 176.870 0.125 0.000 1.173 305 L CA 0.000 54.932 54.840 0.153 0.000 0.961 305 L CB -0.595 41.538 42.059 0.123 0.000 1.217 305 L HN 0.169 nan 8.230 nan 0.000 0.478 306 A N 1.497 124.410 122.820 0.156 0.000 1.879 306 A HA -0.069 4.251 4.320 -0.000 0.000 0.222 306 A C 1.136 178.792 177.584 0.119 0.000 1.368 306 A CA 2.326 54.474 52.037 0.185 0.000 0.707 306 A CB -0.389 18.819 19.000 0.347 0.000 0.846 306 A HN 0.567 nan 8.150 nan 0.000 0.468 307 A N 0.000 122.851 122.820 0.051 0.000 2.254 307 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 307 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 307 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486