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 3bvc_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLSLFVTRLY HAPLSDHGPA IDAEEMESSC YAIAEDDEAG QGWCEENGYP DATA SEQUENCE GYTSYASLTD LPWRFPIFAD LVKSLDAHVA AFAEDLEFDL DGRALELEDL DATA SEQUENCE WINILPEGGS HASHIHPHSV ISGTTYVSMP GGTSALKLED PRHAMMMAAP DATA SEQUENCE ARRKTARDEL RQFIYVTPAV GDVLLWESWL RHEVPMNMSE DDRISVSFNY DATA SEQUENCE RWA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.587 174.600 -0.022 0.000 1.055 6 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 6 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 7 L N 2.273 123.476 121.223 -0.033 0.000 2.360 7 L HA 0.652 4.994 4.340 0.002 0.000 0.271 7 L C 0.581 177.414 176.870 -0.061 0.000 1.057 7 L CA -0.247 54.563 54.840 -0.050 0.000 0.803 7 L CB 1.675 43.693 42.059 -0.068 0.000 1.207 7 L HN 0.452 nan 8.230 nan 0.000 0.445 8 S N 2.818 118.478 115.700 -0.067 0.000 2.422 8 S HA 0.710 5.181 4.470 0.002 0.000 0.308 8 S C -0.428 174.093 174.600 -0.131 0.000 1.097 8 S CA -0.480 57.679 58.200 -0.069 0.000 1.099 8 S CB 0.184 63.363 63.200 -0.035 0.000 0.976 8 S HN 0.321 nan 8.310 nan 0.000 0.471 9 L N 2.677 123.788 121.223 -0.186 0.000 2.354 9 L HA 0.608 4.950 4.340 0.002 0.000 0.264 9 L C -0.745 175.955 176.870 -0.283 0.000 1.008 9 L CA -1.080 53.498 54.840 -0.435 0.000 0.819 9 L CB 1.018 42.602 42.059 -0.793 0.000 1.339 9 L HN 0.638 nan 8.230 nan 0.000 0.420 10 F N 0.226 120.185 119.950 0.014 0.000 2.983 10 F HA -0.183 4.345 4.527 0.002 0.000 0.288 10 F C 0.041 175.871 175.800 0.050 0.000 0.980 10 F CA -0.162 57.850 58.000 0.020 0.000 0.965 10 F CB -2.207 36.794 39.000 0.000 0.000 0.967 10 F HN 0.055 nan 8.300 nan 0.000 0.800 11 V N 0.515 120.527 119.914 0.163 0.000 2.572 11 V HA 0.138 4.260 4.120 0.002 0.000 0.291 11 V C 1.072 177.291 176.094 0.207 0.000 1.039 11 V CA -0.014 62.373 62.300 0.145 0.000 1.055 11 V CB 1.305 33.178 31.823 0.083 0.000 0.969 11 V HN 0.407 nan 8.190 nan 0.000 0.482 12 T N 7.070 121.762 114.554 0.231 0.000 2.780 12 T HA 0.342 4.693 4.350 0.002 0.000 0.294 12 T C 0.145 174.967 174.700 0.204 0.000 0.949 12 T CA -0.365 61.903 62.100 0.280 0.000 1.074 12 T CB 0.140 69.183 68.868 0.292 0.000 0.910 12 T HN 0.507 nan 8.240 nan 0.000 0.501 13 R N 2.723 123.362 120.500 0.233 0.000 2.338 13 R HA 0.452 4.793 4.340 0.002 0.000 0.317 13 R C -0.997 175.517 176.300 0.357 0.000 0.968 13 R CA -0.961 55.304 56.100 0.273 0.000 0.849 13 R CB 1.648 32.121 30.300 0.288 0.000 1.128 13 R HN 0.364 nan 8.270 nan 0.000 0.448 14 L N 4.236 125.593 121.223 0.224 0.000 2.294 14 L HA 0.297 4.638 4.340 0.002 0.000 0.283 14 L C -1.132 175.769 176.870 0.052 0.000 1.015 14 L CA -0.742 54.174 54.840 0.126 0.000 0.831 14 L CB 0.724 42.824 42.059 0.069 0.000 1.217 14 L HN 0.480 nan 8.230 nan 0.000 0.420 15 Y N 5.216 125.306 120.300 -0.349 0.000 2.377 15 Y HA 0.326 4.877 4.550 0.002 0.000 0.330 15 Y C -0.695 175.160 175.900 -0.076 0.000 1.108 15 Y CA 0.153 58.036 58.100 -0.362 0.000 1.308 15 Y CB 0.283 38.152 38.460 -0.986 0.000 1.216 15 Y HN 0.722 nan 8.280 nan 0.000 0.518 16 H N 4.890 123.663 119.070 -0.495 0.000 3.240 16 H HA 0.663 5.220 4.556 0.002 0.000 0.326 16 H C -1.859 173.232 175.328 -0.394 0.000 1.015 16 H CA -0.620 55.246 56.048 -0.303 0.000 1.504 16 H CB 0.589 30.272 29.762 -0.132 0.000 1.754 16 H HN 0.878 nan 8.280 nan 0.000 0.505 17 A N 5.406 128.024 122.820 -0.337 0.000 2.574 17 A HA 0.463 4.784 4.320 0.002 0.000 0.297 17 A C -3.111 174.430 177.584 -0.072 0.000 1.062 17 A CA -1.599 50.276 52.037 -0.271 0.000 0.686 17 A CB 1.768 20.609 19.000 -0.265 0.000 1.285 17 A HN 0.414 nan 8.150 nan 0.000 0.403 18 P HA 0.145 nan 4.420 nan 0.000 0.267 18 P C 0.966 178.340 177.300 0.123 0.000 1.205 18 P CA -0.228 62.880 63.100 0.013 0.000 0.765 18 P CB 0.570 32.260 31.700 -0.017 0.000 0.828 19 L N 4.288 125.567 121.223 0.093 0.000 2.263 19 L HA -0.209 4.133 4.340 0.002 0.000 0.216 19 L C 1.810 178.843 176.870 0.271 0.000 1.111 19 L CA 2.156 57.097 54.840 0.169 0.000 0.773 19 L CB -1.125 40.953 42.059 0.032 0.000 0.906 19 L HN 0.364 nan 8.230 nan 0.000 0.439 20 S N -2.670 113.103 115.700 0.122 0.000 2.603 20 S HA -0.073 4.398 4.470 0.002 0.000 0.229 20 S C 1.420 176.019 174.600 -0.002 0.000 0.972 20 S CA 0.620 58.853 58.200 0.055 0.000 0.935 20 S CB -0.559 62.650 63.200 0.015 0.000 0.769 20 S HN 0.452 nan 8.310 nan 0.000 0.536 21 D N 1.237 121.635 120.400 -0.003 0.000 2.269 21 D HA 0.068 4.709 4.640 0.002 0.000 0.208 21 D C 0.528 176.480 176.300 -0.579 0.000 0.963 21 D CA 1.040 54.892 54.000 -0.248 0.000 0.864 21 D CB 0.032 40.707 40.800 -0.208 0.000 0.936 21 D HN 0.560 nan 8.370 nan 0.000 0.505 22 H N -1.773 117.213 119.070 -0.140 0.000 2.928 22 H HA 0.508 5.065 4.556 0.002 0.000 0.371 22 H C 0.949 176.235 175.328 -0.070 0.000 1.186 22 H CA -0.172 55.760 56.048 -0.195 0.000 1.134 22 H CB 1.702 31.178 29.762 -0.477 0.000 1.824 22 H HN 0.130 nan 8.280 nan 0.000 0.554 23 G N 1.528 110.377 108.800 0.083 0.000 2.750 23 G HA2 -0.198 3.764 3.960 0.002 0.000 0.228 23 G HA3 -0.198 3.764 3.960 0.002 0.000 0.228 23 G C -2.472 172.445 174.900 0.030 0.000 1.367 23 G CA -0.626 44.505 45.100 0.052 0.000 0.871 23 G HN 0.544 nan 8.290 nan 0.000 0.560 24 P HA 0.553 nan 4.420 nan 0.000 0.276 24 P C 0.078 177.380 177.300 0.004 0.000 1.261 24 P CA 0.357 63.461 63.100 0.007 0.000 0.800 24 P CB 0.501 32.202 31.700 0.003 0.000 1.066 25 A N 1.470 124.289 122.820 -0.002 0.000 2.522 25 A HA 0.273 4.595 4.320 0.002 0.000 0.256 25 A C 0.260 177.835 177.584 -0.014 0.000 1.086 25 A CA 0.008 52.042 52.037 -0.006 0.000 0.763 25 A CB -1.142 17.854 19.000 -0.007 0.000 1.024 25 A HN 0.429 nan 8.150 nan 0.000 0.502 26 I N 2.844 123.402 120.570 -0.019 0.000 2.390 26 I HA 0.146 4.317 4.170 0.002 0.000 0.283 26 I C -0.372 175.724 176.117 -0.035 0.000 1.016 26 I CA -0.495 60.781 61.300 -0.041 0.000 1.151 26 I CB 1.492 39.455 38.000 -0.061 0.000 1.293 26 I HN 0.587 nan 8.210 nan 0.000 0.458 27 D N 4.899 125.280 120.400 -0.033 0.000 2.371 27 D HA 0.215 4.856 4.640 0.002 0.000 0.256 27 D C 1.062 177.345 176.300 -0.027 0.000 1.193 27 D CA 0.218 54.205 54.000 -0.022 0.000 0.881 27 D CB 1.640 42.432 40.800 -0.014 0.000 1.143 27 D HN 0.625 nan 8.370 nan 0.000 0.473 28 A N 4.263 127.074 122.820 -0.015 0.000 1.902 28 A HA -0.187 4.134 4.320 0.002 0.000 0.217 28 A C 1.930 179.513 177.584 -0.002 0.000 1.181 28 A CA 1.376 53.407 52.037 -0.010 0.000 0.623 28 A CB -0.446 18.557 19.000 0.005 0.000 0.818 28 A HN 0.762 nan 8.150 nan 0.000 0.443 29 E N -0.579 119.625 120.200 0.007 0.000 2.106 29 E HA -0.211 4.140 4.350 0.002 0.000 0.192 29 E C 2.011 178.623 176.600 0.019 0.000 0.984 29 E CA 1.153 57.565 56.400 0.021 0.000 0.806 29 E CB -0.104 29.609 29.700 0.021 0.000 0.750 29 E HN 0.764 nan 8.360 nan 0.000 0.458 30 E N -0.122 120.079 120.200 0.003 0.000 2.150 30 E HA -0.199 4.152 4.350 0.002 0.000 0.193 30 E C 1.984 178.574 176.600 -0.016 0.000 0.985 30 E CA 0.894 57.294 56.400 -0.001 0.000 0.814 30 E CB 0.039 29.734 29.700 -0.009 0.000 0.752 30 E HN 0.161 nan 8.360 nan 0.000 0.466 31 M N 1.093 120.665 119.600 -0.046 0.000 2.200 31 M HA -0.114 4.368 4.480 0.002 0.000 0.265 31 M C 1.845 178.117 176.300 -0.047 0.000 1.066 31 M CA 1.609 56.854 55.300 -0.091 0.000 1.127 31 M CB -0.108 32.410 32.600 -0.137 0.000 1.379 31 M HN 0.054 nan 8.290 nan 0.000 0.420 32 E N -0.717 119.473 120.200 -0.017 0.000 2.051 32 E HA -0.190 4.161 4.350 0.002 0.000 0.192 32 E C 1.762 178.390 176.600 0.047 0.000 0.991 32 E CA 1.774 58.167 56.400 -0.012 0.000 0.799 32 E CB -0.112 29.621 29.700 0.055 0.000 0.748 32 E HN 0.691 nan 8.360 nan 0.000 0.449 33 S N -0.388 115.378 115.700 0.109 0.000 2.428 33 S HA -0.057 4.415 4.470 0.002 0.000 0.230 33 S C 2.100 176.755 174.600 0.092 0.000 1.014 33 S CA 1.055 59.349 58.200 0.156 0.000 0.957 33 S CB 0.014 63.273 63.200 0.099 0.000 0.784 33 S HN 0.096 nan 8.310 nan 0.000 0.499 34 S N 1.212 116.936 115.700 0.040 0.000 2.355 34 S HA -0.081 4.390 4.470 0.002 0.000 0.222 34 S C 2.082 176.687 174.600 0.009 0.000 1.031 34 S CA 1.246 59.458 58.200 0.019 0.000 0.993 34 S CB -0.838 62.402 63.200 0.066 0.000 0.859 34 S HN 0.732 nan 8.310 nan 0.000 0.453 35 C N 0.426 119.739 119.300 0.021 0.000 2.440 35 C HA -0.013 4.449 4.460 0.002 0.000 0.278 35 C C 2.387 177.325 174.990 -0.087 0.000 1.295 35 C CA 0.122 59.130 59.018 -0.017 0.000 1.738 35 C CB -1.452 26.249 27.740 -0.065 0.000 1.987 35 C HN 0.548 nan 8.230 nan 0.000 0.492 36 Y N 1.588 121.876 120.300 -0.020 0.000 2.200 36 Y HA -0.081 4.469 4.550 -0.001 0.000 0.290 36 Y C 2.662 178.509 175.900 -0.087 0.000 1.137 36 Y CA 1.254 59.321 58.100 -0.056 0.000 1.163 36 Y CB -1.089 37.355 38.460 -0.026 0.000 0.988 36 Y HN 0.277 nan 8.280 nan 0.000 0.518 37 A N -0.188 122.679 122.820 0.079 0.000 1.930 37 A HA -0.128 4.193 4.320 0.002 0.000 0.217 37 A C 2.272 179.815 177.584 -0.068 0.000 1.175 37 A CA 1.572 53.607 52.037 -0.004 0.000 0.627 37 A CB -0.976 18.006 19.000 -0.030 0.000 0.815 37 A HN 0.443 nan 8.150 nan 0.000 0.443 38 I N -0.336 120.156 120.570 -0.129 0.000 2.202 38 I HA -0.233 3.938 4.170 0.002 0.000 0.242 38 I C 2.940 178.994 176.117 -0.104 0.000 1.091 38 I CA 1.062 62.277 61.300 -0.143 0.000 1.368 38 I CB -0.277 37.605 38.000 -0.196 0.000 1.058 38 I HN 0.329 nan 8.210 nan 0.000 0.410 39 A N 0.117 122.792 122.820 -0.243 0.000 1.972 39 A HA -0.196 4.125 4.320 0.002 0.000 0.219 39 A C 2.062 179.455 177.584 -0.319 0.000 1.169 39 A CA 1.610 53.260 52.037 -0.646 0.000 0.635 39 A CB -0.481 17.958 19.000 -0.935 0.000 0.810 39 A HN 0.467 nan 8.150 nan 0.000 0.446 40 E N -1.319 118.805 120.200 -0.127 0.000 2.479 40 E HA -0.016 4.335 4.350 0.002 0.000 0.193 40 E C 0.739 177.336 176.600 -0.005 0.000 1.049 40 E CA 0.287 56.661 56.400 -0.044 0.000 0.870 40 E CB 0.214 29.905 29.700 -0.015 0.000 0.944 40 E HN 0.519 nan 8.360 nan 0.000 0.492 41 D N 0.346 120.747 120.400 0.001 0.000 2.422 41 D HA -0.080 4.561 4.640 0.002 0.000 0.218 41 D C 0.056 176.397 176.300 0.069 0.000 1.047 41 D CA 0.223 54.248 54.000 0.040 0.000 0.885 41 D CB 0.294 41.126 40.800 0.052 0.000 1.035 41 D HN -0.099 nan 8.370 nan 0.000 0.502 42 D N 1.194 121.642 120.400 0.080 0.000 2.498 42 D HA -0.017 4.625 4.640 0.002 0.000 0.229 42 D C 0.954 177.347 176.300 0.155 0.000 1.188 42 D CA 0.194 54.279 54.000 0.142 0.000 1.028 42 D CB 0.311 41.249 40.800 0.231 0.000 1.087 42 D HN 0.085 nan 8.370 nan 0.000 0.510 43 E N 1.842 122.113 120.200 0.119 0.000 2.208 43 E HA -0.120 4.231 4.350 0.002 0.000 0.193 43 E C 1.679 178.362 176.600 0.139 0.000 0.988 43 E CA 0.592 57.062 56.400 0.116 0.000 0.828 43 E CB -0.017 29.733 29.700 0.084 0.000 0.763 43 E HN 0.550 nan 8.360 nan 0.000 0.478 44 A N 1.292 124.193 122.820 0.135 0.000 2.014 44 A HA 0.033 4.355 4.320 0.002 0.000 0.218 44 A C 2.411 180.111 177.584 0.194 0.000 1.163 44 A CA 1.426 53.547 52.037 0.139 0.000 0.652 44 A CB -0.692 18.363 19.000 0.092 0.000 0.808 44 A HN 0.312 nan 8.150 nan 0.000 0.449 45 G N -0.728 108.210 108.800 0.231 0.000 2.394 45 G HA2 -0.145 3.816 3.960 0.002 0.000 0.215 45 G HA3 -0.145 3.816 3.960 0.002 0.000 0.215 45 G C 1.568 176.707 174.900 0.399 0.000 1.165 45 G CA 0.847 46.126 45.100 0.297 0.000 0.784 45 G HN 0.598 nan 8.290 nan 0.000 0.535 46 Q N 0.078 120.117 119.800 0.398 0.000 2.084 46 Q HA -0.017 4.324 4.340 0.002 0.000 0.202 46 Q C 2.802 178.951 176.000 0.248 0.000 0.978 46 Q CA 1.182 57.182 55.803 0.330 0.000 0.844 46 Q CB -0.370 28.498 28.738 0.218 0.000 0.898 46 Q HN 0.440 nan 8.270 nan 0.000 0.426 47 G N -0.251 108.677 108.800 0.213 0.000 2.408 47 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 47 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 47 G C 0.939 175.947 174.900 0.180 0.000 1.150 47 G CA 0.364 45.563 45.100 0.166 0.000 0.776 47 G HN 0.436 nan 8.290 nan 0.000 0.542 48 W N 0.274 121.603 121.300 0.049 0.000 2.436 48 W HA -0.003 4.659 4.660 0.003 0.000 0.284 48 W C 2.340 178.874 176.519 0.026 0.000 1.225 48 W CA 0.911 58.262 57.345 0.010 0.000 1.271 48 W CB -0.134 29.302 29.460 -0.039 0.000 1.114 48 W HN 0.184 nan 8.180 nan 0.000 0.559 49 C N -0.575 118.891 119.300 0.276 0.000 2.467 49 C HA -0.081 4.380 4.460 0.002 0.000 0.279 49 C C 2.515 177.575 174.990 0.117 0.000 1.347 49 C CA 1.293 60.455 59.018 0.240 0.000 1.748 49 C CB -1.068 26.902 27.740 0.383 0.000 1.977 49 C HN 0.427 nan 8.230 nan 0.000 0.501 50 E N 1.004 121.260 120.200 0.094 0.000 2.072 50 E HA -0.178 4.173 4.350 0.002 0.000 0.190 50 E C 1.946 178.530 176.600 -0.027 0.000 0.982 50 E CA 1.001 57.430 56.400 0.048 0.000 0.803 50 E CB -0.029 29.710 29.700 0.065 0.000 0.755 50 E HN 0.620 nan 8.360 nan 0.000 0.453 51 E N 0.058 120.207 120.200 -0.085 0.000 2.150 51 E HA -0.105 4.246 4.350 0.002 0.000 0.193 51 E C 1.807 178.259 176.600 -0.246 0.000 0.985 51 E CA 0.450 56.757 56.400 -0.155 0.000 0.814 51 E CB 0.075 29.669 29.700 -0.177 0.000 0.752 51 E HN 0.187 nan 8.360 nan 0.000 0.466 52 N N -0.450 118.033 118.700 -0.362 0.000 2.392 52 N HA -0.039 4.702 4.740 0.002 0.000 0.177 52 N C 0.779 176.200 175.510 -0.148 0.000 1.066 52 N CA 0.847 53.666 53.050 -0.386 0.000 0.895 52 N CB 0.912 38.947 38.487 -0.755 0.000 0.988 52 N HN 0.211 nan 8.380 nan 0.000 0.457 53 G N 1.131 109.892 108.800 -0.065 0.000 2.198 53 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 53 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 53 G C -0.205 174.731 174.900 0.061 0.000 1.042 53 G CA 0.203 45.304 45.100 0.002 0.000 0.791 53 G HN 0.557 nan 8.290 nan 0.000 0.502 54 Y N 1.924 122.204 120.300 -0.032 0.000 2.402 54 Y HA 0.469 5.024 4.550 0.008 0.000 0.333 54 Y C -1.411 174.541 175.900 0.086 0.000 1.076 54 Y CA -1.770 56.351 58.100 0.035 0.000 1.299 54 Y CB 0.970 39.474 38.460 0.072 0.000 1.197 54 Y HN 0.142 nan 8.280 nan 0.000 0.517 55 P HA 0.192 nan 4.420 nan 0.000 0.263 55 P C 0.376 177.482 177.300 -0.323 0.000 1.276 55 P CA 1.251 64.161 63.100 -0.317 0.000 0.986 55 P CB 0.004 31.527 31.700 -0.294 0.000 1.105 56 G N 3.140 111.926 108.800 -0.024 0.000 2.445 56 G HA2 -0.181 3.780 3.960 0.002 0.000 0.212 56 G HA3 -0.181 3.780 3.960 0.002 0.000 0.212 56 G C -1.787 173.350 174.900 0.395 0.000 1.217 56 G CA -0.536 44.659 45.100 0.159 0.000 1.002 56 G HN 0.548 nan 8.290 nan 0.000 0.574 57 Y N 0.567 121.068 120.300 0.335 0.000 2.446 57 Y HA 0.720 5.270 4.550 -0.001 0.000 0.345 57 Y C 0.101 176.273 175.900 0.453 0.000 0.984 57 Y CA 0.177 58.503 58.100 0.376 0.000 1.058 57 Y CB 2.556 41.167 38.460 0.252 0.000 1.220 57 Y HN 0.981 nan 8.280 nan 0.000 0.455 58 T N 2.084 116.339 114.554 -0.497 0.000 2.903 58 T HA 0.335 4.686 4.350 0.002 0.000 0.299 58 T C -0.136 174.008 174.700 -0.927 0.000 1.093 58 T CA -0.109 61.689 62.100 -0.504 0.000 1.002 58 T CB 1.071 69.840 68.868 -0.164 0.000 1.127 58 T HN 0.692 nan 8.240 nan 0.000 0.488 59 S N 2.205 117.687 115.700 -0.365 0.000 2.568 59 S HA 0.101 4.573 4.470 0.002 0.000 0.232 59 S C 1.259 175.801 174.600 -0.096 0.000 0.975 59 S CA -0.360 57.750 58.200 -0.150 0.000 0.949 59 S CB -0.376 62.898 63.200 0.123 0.000 0.829 59 S HN 0.702 nan 8.310 nan 0.000 0.479 60 Y N 2.773 122.857 120.300 -0.360 0.000 2.274 60 Y HA 0.172 4.723 4.550 0.002 0.000 0.290 60 Y C 2.117 177.666 175.900 -0.585 0.000 1.145 60 Y CA 0.791 58.578 58.100 -0.521 0.000 1.203 60 Y CB -0.483 37.463 38.460 -0.857 0.000 0.984 60 Y HN 0.460 nan 8.280 nan 0.000 0.533 61 A N -1.931 120.414 122.820 -0.790 0.000 2.431 61 A HA 0.236 4.557 4.320 0.002 0.000 0.239 61 A C 1.762 178.942 177.584 -0.674 0.000 1.230 61 A CA 0.624 52.051 52.037 -1.016 0.000 0.928 61 A CB -0.359 17.476 19.000 -1.941 0.000 1.006 61 A HN 0.365 nan 8.150 nan 0.000 0.520 62 S N -1.402 114.041 115.700 -0.428 0.000 2.554 62 S HA 0.533 5.004 4.470 0.002 0.000 0.227 62 S C 0.129 174.658 174.600 -0.118 0.000 1.050 62 S CA -0.186 57.880 58.200 -0.223 0.000 0.927 62 S CB -0.077 63.059 63.200 -0.106 0.000 0.859 62 S HN 0.214 nan 8.310 nan 0.000 0.494 63 L N 1.354 122.514 121.223 -0.105 0.000 2.393 63 L HA 0.570 4.911 4.340 0.002 0.000 0.260 63 L C 0.637 177.474 176.870 -0.055 0.000 1.002 63 L CA -0.361 54.455 54.840 -0.041 0.000 0.818 63 L CB 2.517 44.601 42.059 0.042 0.000 1.369 63 L HN 0.259 nan 8.230 nan 0.000 0.412 64 T N -3.822 110.703 114.554 -0.048 0.000 3.518 64 T HA 0.121 4.473 4.350 0.002 0.000 0.211 64 T C -0.070 174.621 174.700 -0.016 0.000 0.940 64 T CA -0.181 61.884 62.100 -0.058 0.000 1.307 64 T CB -0.018 68.790 68.868 -0.101 0.000 1.392 64 T HN 0.595 nan 8.240 nan 0.000 0.382 65 D N 2.155 122.537 120.400 -0.029 0.000 2.479 65 D HA 0.320 4.961 4.640 0.002 0.000 0.218 65 D C 0.691 177.024 176.300 0.054 0.000 1.131 65 D CA -0.282 53.726 54.000 0.013 0.000 0.916 65 D CB 1.679 42.469 40.800 -0.016 0.000 1.022 65 D HN 0.273 nan 8.370 nan 0.000 0.515 66 L N 1.660 122.907 121.223 0.040 0.000 2.209 66 L HA -0.011 4.330 4.340 0.002 0.000 0.207 66 L C -0.424 176.498 176.870 0.086 0.000 1.094 66 L CA 0.555 55.395 54.840 -0.001 0.000 0.790 66 L CB -0.968 40.953 42.059 -0.230 0.000 0.932 66 L HN 0.229 nan 8.230 nan 0.000 0.447 67 P HA -0.216 nan 4.420 nan 0.000 0.221 67 P C 1.241 178.627 177.300 0.143 0.000 1.150 67 P CA 1.215 64.437 63.100 0.204 0.000 0.800 67 P CB -0.067 31.738 31.700 0.174 0.000 0.787 68 W N 1.425 122.703 121.300 -0.038 0.000 2.467 68 W HA -0.003 4.657 4.660 0.001 0.000 0.275 68 W C 2.416 178.845 176.519 -0.151 0.000 1.239 68 W CA 1.172 58.472 57.345 -0.075 0.000 1.266 68 W CB -0.083 29.329 29.460 -0.081 0.000 1.112 68 W HN -0.170 nan 8.180 nan 0.000 0.576 69 R N -1.908 118.575 120.500 -0.028 0.000 2.090 69 R HA 0.086 4.427 4.340 0.002 0.000 0.219 69 R C -0.338 175.554 176.300 -0.680 0.000 1.100 69 R CA 0.510 56.336 56.100 -0.456 0.000 0.991 69 R CB -0.330 29.493 30.300 -0.795 0.000 0.893 69 R HN -0.117 nan 8.270 nan 0.000 0.443 70 F N 0.230 120.220 119.950 0.067 0.000 2.477 70 F HA 0.354 4.883 4.527 0.003 0.000 0.335 70 F C -1.769 174.112 175.800 0.134 0.000 1.130 70 F CA -3.125 54.938 58.000 0.105 0.000 0.948 70 F CB 1.612 40.711 39.000 0.164 0.000 1.154 70 F HN -0.254 nan 8.300 nan 0.000 0.439 71 P HA -0.204 nan 4.420 nan 0.000 0.216 71 P C 2.026 179.406 177.300 0.133 0.000 1.153 71 P CA 1.417 64.591 63.100 0.123 0.000 0.858 71 P CB 0.455 32.203 31.700 0.081 0.000 0.789 72 I N -2.532 118.137 120.570 0.164 0.000 2.493 72 I HA -0.211 3.960 4.170 0.002 0.000 0.254 72 I C 1.629 177.726 176.117 -0.033 0.000 1.160 72 I CA 1.230 62.554 61.300 0.039 0.000 1.445 72 I CB -0.104 37.883 38.000 -0.022 0.000 1.086 72 I HN -0.166 nan 8.210 nan 0.000 0.433 73 F N 0.553 120.553 119.950 0.084 0.000 2.367 73 F HA -0.003 4.524 4.527 0.001 0.000 0.298 73 F C 2.493 178.317 175.800 0.040 0.000 1.094 73 F CA 1.018 59.060 58.000 0.069 0.000 1.409 73 F CB -0.545 38.532 39.000 0.128 0.000 1.064 73 F HN 0.050 nan 8.300 nan 0.000 0.528 74 A N -0.074 122.862 122.820 0.193 0.000 1.930 74 A HA -0.172 4.149 4.320 0.002 0.000 0.217 74 A C 1.889 179.500 177.584 0.046 0.000 1.175 74 A CA 1.975 54.069 52.037 0.096 0.000 0.627 74 A CB -0.680 18.353 19.000 0.054 0.000 0.815 74 A HN 0.225 nan 8.150 nan 0.000 0.443 75 D N -0.543 119.873 120.400 0.026 0.000 2.219 75 D HA -0.091 4.550 4.640 0.002 0.000 0.205 75 D C 1.786 178.072 176.300 -0.024 0.000 0.970 75 D CA 0.999 54.997 54.000 -0.003 0.000 0.851 75 D CB -0.240 40.552 40.800 -0.014 0.000 0.943 75 D HN 0.396 nan 8.370 nan 0.000 0.488 76 L N 0.398 121.587 121.223 -0.056 0.000 2.044 76 L HA -0.090 4.252 4.340 0.002 0.000 0.205 76 L C 2.168 179.001 176.870 -0.062 0.000 1.075 76 L CA 1.248 56.030 54.840 -0.097 0.000 0.747 76 L CB -0.526 41.409 42.059 -0.206 0.000 0.903 76 L HN -0.163 nan 8.230 nan 0.000 0.435 77 V N 0.201 120.106 119.914 -0.016 0.000 2.332 77 V HA -0.325 3.796 4.120 0.002 0.000 0.248 77 V C 2.718 178.822 176.094 0.016 0.000 1.055 77 V CA 2.121 64.418 62.300 -0.005 0.000 1.038 77 V CB -0.715 31.127 31.823 0.033 0.000 0.651 77 V HN 0.541 nan 8.190 nan 0.000 0.450 78 K N 0.354 120.766 120.400 0.020 0.000 2.063 78 K HA -0.194 4.128 4.320 0.002 0.000 0.208 78 K C 2.422 179.037 176.600 0.024 0.000 1.048 78 K CA 2.082 58.383 56.287 0.024 0.000 0.928 78 K CB -0.705 31.806 32.500 0.019 0.000 0.713 78 K HN 0.370 nan 8.250 nan 0.000 0.442 79 S N -0.275 115.446 115.700 0.035 0.000 2.355 79 S HA -0.030 4.442 4.470 0.002 0.000 0.222 79 S C 1.817 176.502 174.600 0.140 0.000 1.031 79 S CA 1.192 59.449 58.200 0.096 0.000 0.993 79 S CB -0.298 62.980 63.200 0.130 0.000 0.859 79 S HN 0.378 nan 8.310 nan 0.000 0.453 80 L N 1.162 122.404 121.223 0.031 0.000 2.083 80 L HA -0.121 4.221 4.340 0.002 0.000 0.209 80 L C 2.328 179.131 176.870 -0.110 0.000 1.083 80 L CA 1.324 56.105 54.840 -0.099 0.000 0.752 80 L CB -0.793 41.051 42.059 -0.359 0.000 0.899 80 L HN 0.262 nan 8.230 nan 0.000 0.433 81 D N 0.534 120.939 120.400 0.009 0.000 2.106 81 D HA -0.214 4.427 4.640 0.002 0.000 0.191 81 D C 2.227 178.459 176.300 -0.113 0.000 0.997 81 D CA 1.794 55.810 54.000 0.026 0.000 0.834 81 D CB -0.111 40.734 40.800 0.075 0.000 0.956 81 D HN 0.330 nan 8.370 nan 0.000 0.448 82 A N 0.358 123.087 122.820 -0.152 0.000 1.930 82 A HA -0.193 4.128 4.320 0.002 0.000 0.217 82 A C 1.984 179.221 177.584 -0.580 0.000 1.175 82 A CA 1.254 53.094 52.037 -0.328 0.000 0.627 82 A CB -0.667 18.147 19.000 -0.310 0.000 0.815 82 A HN 0.314 nan 8.150 nan 0.000 0.443 83 H N -0.489 118.325 119.070 -0.428 0.000 2.290 83 H HA -0.111 4.447 4.556 0.003 0.000 0.298 83 H C 2.347 177.366 175.328 -0.516 0.000 1.087 83 H CA 2.032 57.838 56.048 -0.403 0.000 1.291 83 H CB -0.415 29.224 29.762 -0.204 0.000 1.369 83 H HN 0.284 nan 8.280 nan 0.000 0.492 84 V N 1.075 120.780 119.914 -0.349 0.000 2.295 84 V HA -0.232 3.889 4.120 0.002 0.000 0.246 84 V C 2.847 178.807 176.094 -0.224 0.000 1.049 84 V CA 1.526 63.598 62.300 -0.379 0.000 1.024 84 V CB -1.041 30.324 31.823 -0.762 0.000 0.648 84 V HN 0.463 nan 8.190 nan 0.000 0.447 85 A N -0.067 122.630 122.820 -0.204 0.000 1.972 85 A HA -0.112 4.209 4.320 0.002 0.000 0.219 85 A C 2.367 179.886 177.584 -0.109 0.000 1.169 85 A CA 2.061 54.026 52.037 -0.120 0.000 0.635 85 A CB -0.644 18.300 19.000 -0.094 0.000 0.810 85 A HN 0.580 nan 8.150 nan 0.000 0.446 86 A N -1.582 121.146 122.820 -0.154 0.000 1.968 86 A HA 0.078 4.400 4.320 0.002 0.000 0.217 86 A C 1.936 179.539 177.584 0.031 0.000 1.169 86 A CA 1.388 53.386 52.037 -0.064 0.000 0.638 86 A CB -0.563 18.395 19.000 -0.070 0.000 0.812 86 A HN 0.620 nan 8.150 nan 0.000 0.446 87 F N 1.037 120.837 119.950 -0.250 0.000 2.259 87 F HA 0.123 4.651 4.527 0.003 0.000 0.298 87 F C 2.358 178.080 175.800 -0.130 0.000 1.088 87 F CA 0.473 58.344 58.000 -0.216 0.000 1.358 87 F CB -0.526 38.191 39.000 -0.471 0.000 1.040 87 F HN 0.231 nan 8.300 nan 0.000 0.505 88 A N 0.027 122.726 122.820 -0.202 0.000 1.933 88 A HA -0.139 4.183 4.320 0.002 0.000 0.218 88 A C 2.138 179.593 177.584 -0.215 0.000 1.175 88 A CA 1.623 53.543 52.037 -0.195 0.000 0.628 88 A CB -0.604 18.384 19.000 -0.020 0.000 0.814 88 A HN 0.380 nan 8.150 nan 0.000 0.444 89 E N -0.217 119.907 120.200 -0.127 0.000 2.208 89 E HA -0.150 4.201 4.350 0.002 0.000 0.193 89 E C 1.463 177.997 176.600 -0.109 0.000 0.988 89 E CA 1.193 57.537 56.400 -0.094 0.000 0.828 89 E CB -0.240 29.439 29.700 -0.035 0.000 0.763 89 E HN 0.703 nan 8.360 nan 0.000 0.478 90 D N 0.584 120.923 120.400 -0.101 0.000 2.149 90 D HA -0.082 4.560 4.640 0.002 0.000 0.201 90 D C 1.878 178.048 176.300 -0.217 0.000 0.972 90 D CA 0.659 54.619 54.000 -0.068 0.000 0.835 90 D CB -0.008 40.861 40.800 0.115 0.000 0.966 90 D HN 0.099 nan 8.370 nan 0.000 0.476 91 L N 0.089 121.031 121.223 -0.467 0.000 2.478 91 L HA 0.110 4.451 4.340 0.002 0.000 0.223 91 L C 0.212 176.688 176.870 -0.658 0.000 1.140 91 L CA 0.296 54.723 54.840 -0.688 0.000 0.842 91 L CB -0.405 40.933 42.059 -1.202 0.000 0.953 91 L HN 0.046 nan 8.230 nan 0.000 0.452 92 E N 0.378 120.316 120.200 -0.437 0.000 2.222 92 E HA -0.231 4.120 4.350 0.002 0.000 0.189 92 E C -0.651 175.792 176.600 -0.261 0.000 1.415 92 E CA 0.051 56.292 56.400 -0.264 0.000 0.689 92 E CB -1.208 28.396 29.700 -0.160 0.000 1.107 92 E HN 0.144 nan 8.360 nan 0.000 0.350 93 F N 0.665 120.520 119.950 -0.160 0.000 2.389 93 F HA 0.161 4.689 4.527 0.002 0.000 0.337 93 F C 1.224 176.921 175.800 -0.171 0.000 1.112 93 F CA -0.819 57.061 58.000 -0.200 0.000 1.192 93 F CB 0.620 39.435 39.000 -0.308 0.000 1.185 93 F HN -0.048 nan 8.300 nan 0.000 0.552 94 D N 3.186 123.624 120.400 0.064 0.000 2.365 94 D HA 0.198 4.839 4.640 0.002 0.000 0.237 94 D C 0.436 176.708 176.300 -0.047 0.000 1.190 94 D CA 0.253 54.267 54.000 0.023 0.000 0.867 94 D CB 0.422 41.251 40.800 0.049 0.000 1.050 94 D HN 0.478 nan 8.370 nan 0.000 0.491 95 L N 2.654 123.887 121.223 0.017 0.000 2.616 95 L HA 0.114 4.455 4.340 0.002 0.000 0.229 95 L C 0.875 177.989 176.870 0.407 0.000 1.110 95 L CA -0.313 54.584 54.840 0.095 0.000 0.884 95 L CB -0.182 41.909 42.059 0.053 0.000 1.115 95 L HN 0.440 nan 8.230 nan 0.000 0.481 96 D N 0.049 120.603 120.400 0.258 0.000 3.452 96 D HA -0.270 4.371 4.640 0.002 0.000 0.164 96 D C 1.262 177.660 176.300 0.165 0.000 1.074 96 D CA 1.718 55.840 54.000 0.204 0.000 1.069 96 D CB -0.891 40.041 40.800 0.220 0.000 0.527 96 D HN 0.290 nan 8.370 nan 0.000 0.558 97 G N 0.285 109.163 108.800 0.130 0.000 2.430 97 G HA2 -0.058 3.903 3.960 0.002 0.000 0.216 97 G HA3 -0.058 3.903 3.960 0.002 0.000 0.216 97 G C 0.469 175.436 174.900 0.113 0.000 1.146 97 G CA 0.669 45.824 45.100 0.091 0.000 0.793 97 G HN 0.344 nan 8.290 nan 0.000 0.537 98 R N 0.864 121.460 120.500 0.161 0.000 2.347 98 R HA 0.576 4.917 4.340 0.002 0.000 0.304 98 R C 0.334 176.817 176.300 0.304 0.000 1.072 98 R CA 0.122 56.325 56.100 0.171 0.000 0.980 98 R CB 1.042 31.337 30.300 -0.008 0.000 0.986 98 R HN 0.189 nan 8.270 nan 0.000 0.448 99 A N 3.664 126.606 122.820 0.204 0.000 2.257 99 A HA 0.419 4.740 4.320 0.002 0.000 0.289 99 A C -0.242 177.500 177.584 0.264 0.000 1.095 99 A CA -0.745 51.410 52.037 0.197 0.000 0.836 99 A CB 0.453 19.528 19.000 0.126 0.000 1.111 99 A HN 0.647 nan 8.150 nan 0.000 0.497 100 L N 1.647 123.011 121.223 0.235 0.000 2.313 100 L HA 0.283 4.624 4.340 0.002 0.000 0.282 100 L C 0.066 177.133 176.870 0.329 0.000 1.092 100 L CA -0.236 54.779 54.840 0.292 0.000 0.831 100 L CB 0.498 42.700 42.059 0.239 0.000 1.159 100 L HN 0.634 nan 8.230 nan 0.000 0.442 101 E N 2.919 123.252 120.200 0.223 0.000 2.222 101 E HA 0.366 4.718 4.350 0.002 0.000 0.267 101 E C -0.775 175.644 176.600 -0.303 0.000 0.963 101 E CA -1.018 55.404 56.400 0.037 0.000 0.837 101 E CB 2.765 32.469 29.700 0.007 0.000 1.183 101 E HN 0.321 nan 8.360 nan 0.000 0.403 102 L N 1.389 122.207 121.223 -0.675 0.000 2.331 102 L HA 0.134 4.476 4.340 0.002 0.000 0.278 102 L C 0.954 177.626 176.870 -0.330 0.000 1.106 102 L CA 0.511 54.799 54.840 -0.920 0.000 0.824 102 L CB 0.543 42.093 42.059 -0.849 0.000 1.142 102 L HN 0.562 nan 8.230 nan 0.000 0.443 103 E N 1.910 121.996 120.200 -0.189 0.000 2.364 103 E HA 0.119 4.470 4.350 0.002 0.000 0.203 103 E C -0.634 175.979 176.600 0.022 0.000 0.888 103 E CA 0.109 56.476 56.400 -0.054 0.000 0.989 103 E CB 0.643 30.339 29.700 -0.007 0.000 0.985 103 E HN 0.738 nan 8.360 nan 0.000 0.499 104 D N 0.356 120.819 120.400 0.105 0.000 2.738 104 D HA 0.391 5.032 4.640 0.002 0.000 0.237 104 D C -1.067 175.439 176.300 0.344 0.000 1.123 104 D CA -0.480 53.691 54.000 0.284 0.000 0.856 104 D CB 2.652 43.725 40.800 0.456 0.000 1.552 104 D HN -0.005 nan 8.370 nan 0.000 0.480 105 L N 2.741 124.204 121.223 0.400 0.000 2.580 105 L HA 0.571 4.912 4.340 0.002 0.000 0.266 105 L C -2.096 174.990 176.870 0.361 0.000 0.955 105 L CA -0.382 54.606 54.840 0.247 0.000 0.886 105 L CB 1.193 43.341 42.059 0.149 0.000 1.263 105 L HN 0.581 nan 8.230 nan 0.000 0.406 106 W N 4.182 125.564 121.300 0.135 0.000 3.029 106 W HA 0.856 5.516 4.660 -0.000 0.000 0.339 106 W C -1.748 174.844 176.519 0.121 0.000 1.198 106 W CA -1.221 56.183 57.345 0.098 0.000 1.148 106 W CB 0.682 30.203 29.460 0.102 0.000 1.451 106 W HN 0.299 nan 8.180 nan 0.000 0.564 107 I N 3.255 124.010 120.570 0.308 0.000 2.359 107 I HA 0.257 4.428 4.170 0.002 0.000 0.294 107 I C -0.332 175.988 176.117 0.337 0.000 0.987 107 I CA -0.870 60.592 61.300 0.270 0.000 1.225 107 I CB 0.895 39.092 38.000 0.330 0.000 1.366 107 I HN 0.396 nan 8.210 nan 0.000 0.466 108 N N 7.270 126.144 118.700 0.289 0.000 2.392 108 N HA 0.536 5.277 4.740 0.002 0.000 0.283 108 N C -0.924 174.776 175.510 0.316 0.000 1.003 108 N CA -0.367 52.900 53.050 0.361 0.000 0.892 108 N CB 2.486 41.208 38.487 0.391 0.000 1.193 108 N HN 0.443 nan 8.380 nan 0.000 0.487 109 I N 2.945 123.743 120.570 0.379 0.000 2.390 109 I HA 0.253 4.425 4.170 0.002 0.000 0.283 109 I C -0.647 175.623 176.117 0.255 0.000 1.016 109 I CA -0.701 60.762 61.300 0.271 0.000 1.151 109 I CB 1.478 39.625 38.000 0.245 0.000 1.293 109 I HN 0.158 nan 8.210 nan 0.000 0.458 110 L N 10.099 131.430 121.223 0.180 0.000 2.287 110 L HA 0.645 4.986 4.340 0.002 0.000 0.287 110 L C -2.384 174.535 176.870 0.081 0.000 1.022 110 L CA -1.432 53.471 54.840 0.104 0.000 0.814 110 L CB 1.235 43.317 42.059 0.039 0.000 1.217 110 L HN 0.252 nan 8.230 nan 0.000 0.420 111 P HA 0.167 nan 4.420 nan 0.000 0.310 111 P C -1.266 176.049 177.300 0.025 0.000 1.309 111 P CA -0.723 62.412 63.100 0.058 0.000 0.769 111 P CB 0.386 32.124 31.700 0.065 0.000 1.327 112 E N -0.171 120.043 120.200 0.024 0.000 2.161 112 E HA 0.281 4.632 4.350 0.002 0.000 0.263 112 E C 0.507 177.104 176.600 -0.004 0.000 1.185 112 E CA 0.576 56.982 56.400 0.010 0.000 0.938 112 E CB -1.361 28.347 29.700 0.014 0.000 1.023 112 E HN 0.743 nan 8.360 nan 0.000 0.433 113 G N 2.937 111.727 108.800 -0.017 0.000 2.229 113 G HA2 -0.196 3.765 3.960 0.002 0.000 0.189 113 G HA3 -0.196 3.765 3.960 0.002 0.000 0.189 113 G C 0.457 175.328 174.900 -0.050 0.000 1.000 113 G CA -0.384 44.699 45.100 -0.027 0.000 0.663 113 G HN 0.804 nan 8.290 nan 0.000 0.493 114 G N -0.058 108.702 108.800 -0.066 0.000 2.527 114 G HA2 0.579 4.540 3.960 0.002 0.000 0.248 114 G HA3 0.579 4.540 3.960 0.002 0.000 0.248 114 G C -0.100 174.699 174.900 -0.168 0.000 1.231 114 G CA 0.969 45.995 45.100 -0.124 0.000 0.838 114 G HN 1.023 nan 8.290 nan 0.000 0.570 115 S N -0.608 114.956 115.700 -0.227 0.000 2.550 115 S HA 0.461 4.932 4.470 0.002 0.000 0.270 115 S C -1.282 173.182 174.600 -0.227 0.000 1.145 115 S CA -0.713 57.359 58.200 -0.213 0.000 0.852 115 S CB 1.649 64.800 63.200 -0.081 0.000 1.119 115 S HN 0.732 nan 8.310 nan 0.000 0.465 116 H N 0.376 119.470 119.070 0.040 0.000 2.489 116 H HA 0.676 5.234 4.556 0.005 0.000 0.343 116 H C 0.287 175.658 175.328 0.072 0.000 1.086 116 H CA -0.791 55.292 56.048 0.059 0.000 1.198 116 H CB 1.433 31.273 29.762 0.129 0.000 1.490 116 H HN 0.775 nan 8.280 nan 0.000 0.504 117 A N 2.386 125.308 122.820 0.171 0.000 2.429 117 A HA 0.126 4.448 4.320 0.002 0.000 0.242 117 A C 0.545 178.243 177.584 0.190 0.000 1.088 117 A CA -0.301 51.809 52.037 0.123 0.000 0.784 117 A CB 0.234 19.279 19.000 0.075 0.000 1.038 117 A HN 0.635 nan 8.150 nan 0.000 0.501 118 S N 1.214 116.983 115.700 0.115 0.000 2.516 118 S HA 0.416 4.887 4.470 0.002 0.000 0.282 118 S C -0.156 174.485 174.600 0.068 0.000 1.286 118 S CA -0.024 58.212 58.200 0.060 0.000 1.066 118 S CB -0.475 62.743 63.200 0.030 0.000 0.884 118 S HN 0.960 nan 8.310 nan 0.000 0.491 119 H N 2.219 121.129 119.070 -0.266 0.000 3.014 119 H HA 0.579 5.136 4.556 0.002 0.000 0.337 119 H C -0.852 174.219 175.328 -0.427 0.000 1.320 119 H CA -1.009 54.861 56.048 -0.298 0.000 1.128 119 H CB 0.508 30.103 29.762 -0.279 0.000 1.862 119 H HN 0.579 nan 8.280 nan 0.000 0.536 120 I N -1.225 119.194 120.570 -0.252 0.000 3.436 120 I HA 0.548 4.720 4.170 0.002 0.000 0.300 120 I C -0.898 175.097 176.117 -0.204 0.000 1.131 120 I CA -1.114 60.087 61.300 -0.166 0.000 1.001 120 I CB 2.742 40.776 38.000 0.057 0.000 1.305 120 I HN 0.477 nan 8.210 nan 0.000 0.494 121 H N 1.535 120.766 119.070 0.268 0.000 2.953 121 H HA 0.413 4.970 4.556 0.002 0.000 0.290 121 H C -2.563 172.898 175.328 0.222 0.000 1.113 121 H CA -1.477 54.737 56.048 0.275 0.000 1.454 121 H CB 1.048 31.005 29.762 0.326 0.000 1.525 121 H HN 0.433 nan 8.280 nan 0.000 0.505 122 P HA -0.007 nan 4.420 nan 0.000 0.270 122 P C -0.268 177.182 177.300 0.249 0.000 1.223 122 P CA 0.052 63.251 63.100 0.166 0.000 0.785 122 P CB 0.944 32.732 31.700 0.146 0.000 0.923 123 H N -2.521 116.640 119.070 0.150 0.000 2.861 123 H HA -0.115 4.442 4.556 0.002 0.000 0.289 123 H C -0.339 175.073 175.328 0.140 0.000 1.176 123 H CA 1.132 57.256 56.048 0.127 0.000 1.146 123 H CB -2.353 27.467 29.762 0.096 0.000 1.330 123 H HN 0.318 nan 8.280 nan 0.000 0.379 124 S N -1.455 114.381 115.700 0.228 0.000 2.599 124 S HA 0.566 5.037 4.470 0.002 0.000 0.294 124 S C 1.000 175.692 174.600 0.152 0.000 1.094 124 S CA -0.438 57.881 58.200 0.198 0.000 0.931 124 S CB 2.893 66.218 63.200 0.209 0.000 1.093 124 S HN 0.023 nan 8.310 nan 0.000 0.488 125 V N 0.649 120.631 119.914 0.113 0.000 2.599 125 V HA 0.275 4.396 4.120 0.002 0.000 0.237 125 V C 0.029 176.137 176.094 0.023 0.000 1.081 125 V CA 0.703 63.018 62.300 0.025 0.000 1.107 125 V CB -0.047 31.730 31.823 -0.078 0.000 0.808 125 V HN 0.672 nan 8.190 nan 0.000 0.486 126 I N 0.355 120.950 120.570 0.043 0.000 2.433 126 I HA 0.492 4.663 4.170 0.002 0.000 0.292 126 I C -0.429 175.601 176.117 -0.145 0.000 1.001 126 I CA 0.273 61.556 61.300 -0.030 0.000 1.119 126 I CB 1.403 39.409 38.000 0.010 0.000 1.289 126 I HN 0.133 nan 8.210 nan 0.000 0.438 127 S N 3.093 118.489 115.700 -0.506 0.000 2.568 127 S HA 0.946 5.417 4.470 0.002 0.000 0.302 127 S C 0.092 173.647 174.600 -1.743 0.000 1.082 127 S CA -0.606 57.081 58.200 -0.856 0.000 1.009 127 S CB 2.537 65.405 63.200 -0.554 0.000 1.069 127 S HN 0.968 nan 8.310 nan 0.000 0.500 128 G N 0.285 107.964 108.800 -1.868 0.000 2.623 128 G HA2 0.627 4.589 3.960 0.002 0.000 0.290 128 G HA3 0.627 4.589 3.960 0.002 0.000 0.290 128 G C -1.770 171.991 174.900 -1.898 0.000 1.437 128 G CA -0.558 43.289 45.100 -2.087 0.000 0.798 128 G HN 0.600 nan 8.290 nan 0.000 0.488 129 T N 0.237 114.236 114.554 -0.924 0.000 3.109 129 T HA 0.540 4.891 4.350 0.002 0.000 0.311 129 T C -0.341 174.131 174.700 -0.380 0.000 1.011 129 T CA -0.373 61.385 62.100 -0.569 0.000 1.026 129 T CB 1.567 70.195 68.868 -0.400 0.000 1.047 129 T HN 0.703 nan 8.240 nan 0.000 0.448 130 T N 2.359 116.808 114.554 -0.174 0.000 2.922 130 T HA 0.614 4.965 4.350 0.002 0.000 0.285 130 T C -1.162 173.294 174.700 -0.406 0.000 1.005 130 T CA -0.334 61.667 62.100 -0.165 0.000 1.061 130 T CB 0.264 69.117 68.868 -0.025 0.000 1.007 130 T HN 0.424 nan 8.240 nan 0.000 0.502 131 Y N 3.125 123.455 120.300 0.050 0.000 2.328 131 Y HA 0.418 4.968 4.550 0.001 0.000 0.337 131 Y C 0.875 176.789 175.900 0.024 0.000 0.966 131 Y CA -0.768 57.359 58.100 0.044 0.000 1.136 131 Y CB 1.710 40.201 38.460 0.052 0.000 1.170 131 Y HN 0.382 nan 8.280 nan 0.000 0.470 132 V N 0.718 120.711 119.914 0.131 0.000 2.795 132 V HA 0.069 4.190 4.120 0.002 0.000 0.243 132 V C 0.472 176.609 176.094 0.073 0.000 1.069 132 V CA 0.658 62.994 62.300 0.060 0.000 1.089 132 V CB 0.680 32.504 31.823 0.002 0.000 0.756 132 V HN 0.610 nan 8.190 nan 0.000 0.471 133 S N 0.596 116.358 115.700 0.102 0.000 2.677 133 S HA 0.595 5.066 4.470 0.002 0.000 0.283 133 S C -0.837 173.824 174.600 0.101 0.000 1.159 133 S CA -0.465 57.789 58.200 0.090 0.000 1.001 133 S CB 1.071 64.316 63.200 0.075 0.000 1.032 133 S HN 0.117 nan 8.310 nan 0.000 0.487 134 M N 6.039 125.683 119.600 0.073 0.000 2.182 134 M HA 0.365 4.847 4.480 0.002 0.000 0.285 134 M C -2.609 173.709 176.300 0.030 0.000 0.956 134 M CA -1.823 53.503 55.300 0.043 0.000 0.878 134 M CB 0.508 33.117 32.600 0.015 0.000 1.373 134 M HN 0.418 nan 8.290 nan 0.000 0.393 135 P HA 0.706 nan 4.420 nan 0.000 0.279 135 P C 0.320 177.627 177.300 0.012 0.000 1.252 135 P CA 0.258 63.374 63.100 0.027 0.000 0.811 135 P CB 0.905 32.628 31.700 0.037 0.000 1.035 136 G N 0.209 109.012 108.800 0.006 0.000 2.860 136 G HA2 0.105 4.067 3.960 0.002 0.000 0.553 136 G HA3 0.105 4.067 3.960 0.002 0.000 0.553 136 G C 0.203 175.095 174.900 -0.012 0.000 1.439 136 G CA -0.438 44.660 45.100 -0.004 0.000 0.879 136 G HN 0.824 nan 8.290 nan 0.000 0.545 137 G N 0.226 109.015 108.800 -0.018 0.000 4.420 137 G HA2 0.694 4.655 3.960 0.002 0.000 0.299 137 G HA3 0.694 4.655 3.960 0.002 0.000 0.299 137 G C 0.437 175.316 174.900 -0.034 0.000 1.343 137 G CA 1.111 46.195 45.100 -0.026 0.000 1.272 137 G HN 1.641 nan 8.290 nan 0.000 0.610 138 T N -2.747 111.787 114.554 -0.033 0.000 2.916 138 T HA 0.661 5.012 4.350 0.002 0.000 0.292 138 T C 0.054 174.733 174.700 -0.034 0.000 1.064 138 T CA -0.675 61.404 62.100 -0.036 0.000 1.011 138 T CB 1.914 70.764 68.868 -0.029 0.000 1.152 138 T HN -0.016 nan 8.240 nan 0.000 0.510 139 S N 0.537 116.227 115.700 -0.017 0.000 2.548 139 S HA 0.515 4.986 4.470 0.002 0.000 0.277 139 S C 1.207 175.802 174.600 -0.007 0.000 1.315 139 S CA -0.449 57.754 58.200 0.006 0.000 1.050 139 S CB 1.009 64.280 63.200 0.119 0.000 0.918 139 S HN 0.982 nan 8.310 nan 0.000 0.497 140 A N 2.910 125.690 122.820 -0.066 0.000 2.267 140 A HA 0.484 4.805 4.320 0.002 0.000 0.213 140 A C 0.313 177.906 177.584 0.014 0.000 1.192 140 A CA 0.186 52.192 52.037 -0.051 0.000 0.851 140 A CB 0.101 18.963 19.000 -0.230 0.000 0.881 140 A HN 0.696 nan 8.150 nan 0.000 0.494 141 L N -0.062 121.143 121.223 -0.029 0.000 2.543 141 L HA 0.344 4.686 4.340 0.002 0.000 0.265 141 L C -1.113 175.692 176.870 -0.108 0.000 0.945 141 L CA -0.492 54.314 54.840 -0.058 0.000 0.869 141 L CB 2.430 44.406 42.059 -0.139 0.000 1.294 141 L HN 0.145 nan 8.230 nan 0.000 0.405 142 K N 4.556 124.872 120.400 -0.139 0.000 2.339 142 K HA 0.497 4.818 4.320 0.002 0.000 0.264 142 K C -1.260 175.195 176.600 -0.241 0.000 0.986 142 K CA -0.725 55.375 56.287 -0.312 0.000 0.866 142 K CB 1.033 33.343 32.500 -0.316 0.000 1.103 142 K HN 0.320 nan 8.250 nan 0.000 0.441 143 L N 3.343 124.402 121.223 -0.273 0.000 2.312 143 L HA 0.374 4.715 4.340 0.002 0.000 0.281 143 L C 0.231 177.008 176.870 -0.155 0.000 1.070 143 L CA 0.039 54.750 54.840 -0.216 0.000 0.805 143 L CB 1.022 42.944 42.059 -0.228 0.000 1.174 143 L HN 0.761 nan 8.230 nan 0.000 0.434 144 E N 1.892 122.011 120.200 -0.133 0.000 2.166 144 E HA 0.089 4.441 4.350 0.002 0.000 0.275 144 E C -0.798 175.684 176.600 -0.196 0.000 0.941 144 E CA -0.789 55.477 56.400 -0.222 0.000 0.784 144 E CB 1.359 30.974 29.700 -0.142 0.000 1.115 144 E HN 0.478 nan 8.360 nan 0.000 0.399 145 D N 5.656 125.876 120.400 -0.300 0.000 2.581 145 D HA -0.064 4.577 4.640 0.002 0.000 0.238 145 D C -1.388 174.897 176.300 -0.025 0.000 1.145 145 D CA -1.066 52.852 54.000 -0.137 0.000 0.866 145 D CB 1.150 41.843 40.800 -0.179 0.000 1.151 145 D HN 0.341 nan 8.370 nan 0.000 0.500 146 P HA -0.123 nan 4.420 nan 0.000 0.221 146 P C 0.618 177.937 177.300 0.032 0.000 1.145 146 P CA 0.874 64.030 63.100 0.094 0.000 0.795 146 P CB 0.241 32.032 31.700 0.151 0.000 0.775 147 R N -1.830 118.686 120.500 0.027 0.000 2.334 147 R HA 0.048 4.390 4.340 0.002 0.000 0.220 147 R C 1.979 178.297 176.300 0.031 0.000 0.917 147 R CA -0.074 56.032 56.100 0.010 0.000 1.073 147 R CB -0.853 29.453 30.300 0.009 0.000 1.056 147 R HN 0.236 nan 8.270 nan 0.000 0.506 148 H N 1.669 120.693 119.070 -0.076 0.000 2.352 148 H HA -0.041 4.517 4.556 0.002 0.000 0.299 148 H C 1.940 177.238 175.328 -0.049 0.000 1.097 148 H CA 1.959 57.951 56.048 -0.094 0.000 1.311 148 H CB 0.081 29.757 29.762 -0.143 0.000 1.377 148 H HN 0.240 nan 8.280 nan 0.000 0.504 149 A N -0.048 122.740 122.820 -0.054 0.000 2.014 149 A HA -0.083 4.239 4.320 0.002 0.000 0.218 149 A C 2.312 179.842 177.584 -0.090 0.000 1.163 149 A CA 1.351 53.332 52.037 -0.093 0.000 0.652 149 A CB -0.524 18.459 19.000 -0.030 0.000 0.808 149 A HN 0.494 nan 8.150 nan 0.000 0.449 150 M N -1.162 118.397 119.600 -0.068 0.000 2.476 150 M HA 0.108 4.589 4.480 0.002 0.000 0.262 150 M C 1.079 177.342 176.300 -0.062 0.000 1.079 150 M CA 0.846 56.112 55.300 -0.057 0.000 1.104 150 M CB -0.228 32.345 32.600 -0.045 0.000 1.409 150 M HN 0.285 nan 8.290 nan 0.000 0.467 151 M N 0.009 119.555 119.600 -0.090 0.000 2.853 151 M HA 0.133 4.615 4.480 0.002 0.000 0.274 151 M C 0.972 177.213 176.300 -0.098 0.000 1.289 151 M CA -0.153 55.099 55.300 -0.080 0.000 1.031 151 M CB 0.155 32.715 32.600 -0.066 0.000 1.352 151 M HN 0.254 nan 8.290 nan 0.000 0.485 152 M N -0.288 119.258 119.600 -0.090 0.000 2.394 152 M HA -0.021 4.460 4.480 0.002 0.000 0.264 152 M C 1.980 178.252 176.300 -0.046 0.000 1.073 152 M CA 1.145 56.398 55.300 -0.078 0.000 1.111 152 M CB -0.549 32.013 32.600 -0.064 0.000 1.401 152 M HN 0.454 nan 8.290 nan 0.000 0.448 153 A N -0.408 122.391 122.820 -0.034 0.000 2.140 153 A HA 0.494 4.815 4.320 0.002 0.000 0.209 153 A C 1.178 178.754 177.584 -0.013 0.000 1.181 153 A CA 0.291 52.316 52.037 -0.020 0.000 0.824 153 A CB -0.233 18.757 19.000 -0.015 0.000 0.879 153 A HN 0.335 nan 8.150 nan 0.000 0.480 154 A N 1.514 124.324 122.820 -0.016 0.000 2.477 154 A HA 0.522 4.843 4.320 0.002 0.000 0.246 154 A C -2.125 175.462 177.584 0.004 0.000 1.078 154 A CA -0.875 51.159 52.037 -0.004 0.000 0.770 154 A CB -0.560 18.437 19.000 -0.004 0.000 1.011 154 A HN 0.282 nan 8.150 nan 0.000 0.494 155 P HA 0.377 nan 4.420 nan 0.000 0.272 155 P C -0.052 177.268 177.300 0.033 0.000 1.230 155 P CA -0.039 63.074 63.100 0.021 0.000 0.788 155 P CB 0.561 32.273 31.700 0.020 0.000 0.949 156 A N 2.635 125.482 122.820 0.045 0.000 2.407 156 A HA 0.257 4.579 4.320 0.002 0.000 0.248 156 A C 0.475 178.093 177.584 0.057 0.000 1.082 156 A CA -0.382 51.695 52.037 0.065 0.000 0.785 156 A CB 0.065 19.113 19.000 0.080 0.000 1.020 156 A HN 0.378 nan 8.150 nan 0.000 0.489 157 R N 1.378 121.918 120.500 0.066 0.000 2.641 157 R HA 0.161 4.503 4.340 0.002 0.000 0.269 157 R C 0.196 176.530 176.300 0.056 0.000 1.074 157 R CA -0.121 56.013 56.100 0.056 0.000 1.133 157 R CB 0.193 30.528 30.300 0.059 0.000 1.029 157 R HN 0.740 nan 8.270 nan 0.000 0.488 158 R N 1.477 122.003 120.500 0.044 0.000 2.734 158 R HA -0.009 4.332 4.340 0.002 0.000 0.266 158 R C 1.420 177.747 176.300 0.044 0.000 1.044 158 R CA 0.056 56.180 56.100 0.039 0.000 1.128 158 R CB 0.524 30.842 30.300 0.030 0.000 1.010 158 R HN 0.493 nan 8.270 nan 0.000 0.461 159 K N 0.322 120.745 120.400 0.039 0.000 2.152 159 K HA -0.117 4.204 4.320 0.002 0.000 0.206 159 K C 1.325 177.946 176.600 0.034 0.000 1.048 159 K CA 1.938 58.248 56.287 0.038 0.000 0.933 159 K CB -0.009 32.506 32.500 0.025 0.000 0.721 159 K HN 0.663 nan 8.250 nan 0.000 0.447 160 T N -1.510 113.061 114.554 0.028 0.000 3.273 160 T HA 0.444 4.795 4.350 0.002 0.000 0.254 160 T C 0.247 174.963 174.700 0.027 0.000 1.002 160 T CA -0.591 61.524 62.100 0.024 0.000 0.913 160 T CB 0.262 69.140 68.868 0.017 0.000 1.056 160 T HN 0.086 nan 8.240 nan 0.000 0.576 161 A N 1.574 124.415 122.820 0.035 0.000 2.332 161 A HA 0.648 4.970 4.320 0.002 0.000 0.258 161 A C 0.522 178.128 177.584 0.035 0.000 1.087 161 A CA -0.869 51.189 52.037 0.035 0.000 0.802 161 A CB 0.324 19.349 19.000 0.041 0.000 1.042 161 A HN 0.589 nan 8.150 nan 0.000 0.489 162 R N 0.145 120.664 120.500 0.031 0.000 2.734 162 R HA 0.111 4.452 4.340 0.002 0.000 0.266 162 R C -0.032 176.290 176.300 0.036 0.000 1.044 162 R CA 0.080 56.198 56.100 0.030 0.000 1.128 162 R CB 0.213 30.528 30.300 0.025 0.000 1.010 162 R HN 0.755 nan 8.270 nan 0.000 0.461 163 D N 1.512 121.934 120.400 0.036 0.000 2.144 163 D HA -0.183 4.458 4.640 0.002 0.000 0.199 163 D C 1.286 177.607 176.300 0.036 0.000 0.984 163 D CA 1.531 55.555 54.000 0.040 0.000 0.834 163 D CB 0.066 40.889 40.800 0.039 0.000 0.955 163 D HN 0.685 nan 8.370 nan 0.000 0.465 164 E N 0.069 120.289 120.200 0.034 0.000 2.478 164 E HA -0.062 4.290 4.350 0.002 0.000 0.198 164 E C 1.511 178.131 176.600 0.033 0.000 1.046 164 E CA 0.457 56.878 56.400 0.035 0.000 0.870 164 E CB -0.096 29.624 29.700 0.034 0.000 0.818 164 E HN 0.316 nan 8.360 nan 0.000 0.527 165 L N 0.662 121.904 121.223 0.031 0.000 2.731 165 L HA 0.213 4.555 4.340 0.002 0.000 0.240 165 L C 0.633 177.519 176.870 0.026 0.000 1.120 165 L CA -0.432 54.425 54.840 0.029 0.000 0.913 165 L CB 0.313 42.390 42.059 0.030 0.000 1.213 165 L HN -0.011 nan 8.230 nan 0.000 0.515 166 R N 0.514 121.030 120.500 0.028 0.000 2.641 166 R HA 0.093 4.434 4.340 0.002 0.000 0.269 166 R C 0.541 176.816 176.300 -0.041 0.000 1.074 166 R CA -0.132 55.986 56.100 0.030 0.000 1.133 166 R CB 0.560 30.902 30.300 0.069 0.000 1.029 166 R HN 0.063 nan 8.270 nan 0.000 0.488 167 Q N 0.425 120.165 119.800 -0.100 0.000 2.137 167 Q HA 0.078 4.420 4.340 0.002 0.000 0.198 167 Q C -0.299 175.285 176.000 -0.692 0.000 0.960 167 Q CA 1.284 56.838 55.803 -0.415 0.000 0.847 167 Q CB 0.144 28.544 28.738 -0.564 0.000 0.915 167 Q HN 0.414 nan 8.270 nan 0.000 0.448 168 F N -0.141 119.738 119.950 -0.119 0.000 2.507 168 F HA 0.437 4.967 4.527 0.004 0.000 0.325 168 F C -0.345 175.329 175.800 -0.210 0.000 1.116 168 F CA -1.204 56.661 58.000 -0.225 0.000 0.930 168 F CB 1.410 40.255 39.000 -0.258 0.000 1.146 168 F HN -0.185 nan 8.300 nan 0.000 0.447 169 I N 3.522 124.004 120.570 -0.148 0.000 2.433 169 I HA 0.292 4.464 4.170 0.002 0.000 0.292 169 I C -1.008 174.948 176.117 -0.268 0.000 1.001 169 I CA -1.321 59.912 61.300 -0.112 0.000 1.119 169 I CB 1.441 39.397 38.000 -0.074 0.000 1.289 169 I HN 0.505 nan 8.210 nan 0.000 0.438 170 Y N 4.874 125.165 120.300 -0.015 0.000 2.335 170 Y HA 0.532 5.083 4.550 0.001 0.000 0.338 170 Y C 0.178 176.033 175.900 -0.076 0.000 0.977 170 Y CA -0.820 57.253 58.100 -0.045 0.000 1.114 170 Y CB 1.867 40.306 38.460 -0.036 0.000 1.182 170 Y HN 0.185 nan 8.280 nan 0.000 0.463 171 V N 2.715 122.631 119.914 0.004 0.000 2.459 171 V HA 0.433 4.555 4.120 0.002 0.000 0.295 171 V C -0.333 175.698 176.094 -0.105 0.000 1.029 171 V CA -0.845 61.400 62.300 -0.093 0.000 0.874 171 V CB 1.764 33.454 31.823 -0.222 0.000 0.985 171 V HN 0.806 nan 8.190 nan 0.000 0.438 172 T N 5.808 120.306 114.554 -0.092 0.000 3.053 172 T HA 0.432 4.783 4.350 0.002 0.000 0.363 172 T C -2.385 172.251 174.700 -0.107 0.000 1.239 172 T CA -0.903 61.134 62.100 -0.105 0.000 1.071 172 T CB 0.872 69.709 68.868 -0.052 0.000 1.089 172 T HN 0.490 nan 8.240 nan 0.000 0.527 173 P HA 0.581 nan 4.420 nan 0.000 0.274 173 P C -0.411 176.846 177.300 -0.071 0.000 1.237 173 P CA -0.602 62.431 63.100 -0.113 0.000 0.793 173 P CB 0.606 32.083 31.700 -0.371 0.000 0.977 174 A N 1.074 123.907 122.820 0.022 0.000 2.239 174 A HA 0.556 4.877 4.320 0.002 0.000 0.303 174 A C -0.048 177.569 177.584 0.055 0.000 1.114 174 A CA -0.645 51.403 52.037 0.019 0.000 0.871 174 A CB 0.109 19.119 19.000 0.017 0.000 1.201 174 A HN 0.465 nan 8.150 nan 0.000 0.506 175 V N -1.603 118.345 119.914 0.056 0.000 2.585 175 V HA 0.526 4.647 4.120 0.002 0.000 0.296 175 V C 1.176 177.314 176.094 0.073 0.000 1.035 175 V CA 0.320 62.668 62.300 0.080 0.000 1.084 175 V CB -0.177 31.681 31.823 0.058 0.000 0.953 175 V HN 2.429 nan 8.190 nan 0.000 0.483 176 G N 2.368 111.223 108.800 0.092 0.000 2.175 176 G HA2 -0.195 3.766 3.960 0.002 0.000 0.244 176 G HA3 -0.195 3.766 3.960 0.002 0.000 0.244 176 G C -0.108 174.839 174.900 0.077 0.000 0.982 176 G CA 0.184 45.321 45.100 0.062 0.000 0.641 176 G HN 0.839 nan 8.290 nan 0.000 0.527 177 D N -0.485 119.998 120.400 0.139 0.000 2.344 177 D HA 0.544 5.185 4.640 0.002 0.000 0.244 177 D C 0.196 176.622 176.300 0.210 0.000 1.134 177 D CA 0.205 54.308 54.000 0.172 0.000 0.930 177 D CB 2.054 43.011 40.800 0.263 0.000 1.175 177 D HN 0.514 nan 8.370 nan 0.000 0.437 178 V N 2.408 122.424 119.914 0.171 0.000 2.569 178 V HA 0.381 4.503 4.120 0.002 0.000 0.301 178 V C -1.178 175.055 176.094 0.232 0.000 1.044 178 V CA -0.596 61.786 62.300 0.136 0.000 0.874 178 V CB 1.222 32.992 31.823 -0.088 0.000 1.002 178 V HN 0.366 nan 8.190 nan 0.000 0.424 179 L N 7.008 128.378 121.223 0.246 0.000 2.322 179 L HA 0.660 5.001 4.340 0.002 0.000 0.279 179 L C -0.623 176.276 176.870 0.048 0.000 1.036 179 L CA -0.429 54.555 54.840 0.240 0.000 0.807 179 L CB 1.729 43.989 42.059 0.335 0.000 1.226 179 L HN 0.500 nan 8.230 nan 0.000 0.433 180 L N 1.918 123.126 121.223 -0.024 0.000 2.388 180 L HA 0.632 4.974 4.340 0.002 0.000 0.264 180 L C -1.324 175.420 176.870 -0.210 0.000 0.998 180 L CA -0.579 54.001 54.840 -0.434 0.000 0.817 180 L CB 2.088 43.724 42.059 -0.706 0.000 1.338 180 L HN 0.664 nan 8.230 nan 0.000 0.414 181 W N 0.184 121.381 121.300 -0.173 0.000 3.074 181 W HA 0.566 5.227 4.660 0.002 0.000 0.332 181 W C -1.254 175.277 176.519 0.019 0.000 1.253 181 W CA -0.844 56.475 57.345 -0.043 0.000 1.180 181 W CB 0.502 29.854 29.460 -0.181 0.000 1.445 181 W HN 0.275 nan 8.180 nan 0.000 0.573 182 E N 0.975 121.204 120.200 0.048 0.000 2.360 182 E HA 0.101 4.452 4.350 0.002 0.000 0.269 182 E C 0.700 177.063 176.600 -0.395 0.000 1.022 182 E CA 0.084 56.306 56.400 -0.296 0.000 0.887 182 E CB 1.358 30.680 29.700 -0.631 0.000 0.990 182 E HN 0.493 nan 8.360 nan 0.000 0.426 183 S N 2.892 118.480 115.700 -0.188 0.000 2.440 183 S HA -0.130 4.341 4.470 0.002 0.000 0.238 183 S C 1.264 175.981 174.600 0.194 0.000 1.010 183 S CA 0.828 59.086 58.200 0.096 0.000 0.972 183 S CB -0.141 63.158 63.200 0.166 0.000 0.774 183 S HN 0.705 nan 8.310 nan 0.000 0.501 184 W N 0.677 122.131 121.300 0.258 0.000 2.937 184 W HA 0.345 5.006 4.660 0.002 0.000 0.245 184 W C 0.112 176.731 176.519 0.166 0.000 1.306 184 W CA -0.687 56.764 57.345 0.176 0.000 1.470 184 W CB -0.600 28.931 29.460 0.118 0.000 1.132 184 W HN 0.137 nan 8.180 nan 0.000 0.675 185 L N 3.275 124.547 121.223 0.083 0.000 2.418 185 L HA 0.189 4.530 4.340 0.002 0.000 0.274 185 L C 0.794 177.722 176.870 0.097 0.000 1.135 185 L CA -0.733 54.155 54.840 0.080 0.000 0.870 185 L CB 0.355 42.300 42.059 -0.190 0.000 1.154 185 L HN -0.004 nan 8.230 nan 0.000 0.462 186 R N 5.752 126.290 120.500 0.063 0.000 2.370 186 R HA 0.244 4.586 4.340 0.002 0.000 0.309 186 R C -0.911 175.306 176.300 -0.138 0.000 1.059 186 R CA -0.117 55.943 56.100 -0.067 0.000 0.981 186 R CB 0.110 30.397 30.300 -0.021 0.000 0.972 186 R HN 0.858 nan 8.270 nan 0.000 0.437 187 H N 1.572 120.448 119.070 -0.324 0.000 2.895 187 H HA 0.441 4.997 4.556 0.001 0.000 0.373 187 H C -1.512 173.682 175.328 -0.222 0.000 1.174 187 H CA -1.051 54.782 56.048 -0.359 0.000 1.144 187 H CB 1.832 31.236 29.762 -0.595 0.000 1.793 187 H HN 0.692 nan 8.280 nan 0.000 0.551 188 E N 1.703 121.887 120.200 -0.027 0.000 2.272 188 E HA 0.410 4.761 4.350 0.002 0.000 0.269 188 E C -1.380 175.292 176.600 0.121 0.000 0.877 188 E CA -1.001 55.436 56.400 0.062 0.000 0.755 188 E CB 2.771 32.484 29.700 0.022 0.000 1.192 188 E HN 0.413 nan 8.360 nan 0.000 0.422 189 V N 5.975 126.018 119.914 0.214 0.000 2.318 189 V HA 0.300 4.422 4.120 0.002 0.000 0.271 189 V C -2.160 173.972 176.094 0.064 0.000 1.030 189 V CA -1.601 60.804 62.300 0.174 0.000 0.844 189 V CB 0.581 32.584 31.823 0.300 0.000 1.015 189 V HN 0.643 nan 8.190 nan 0.000 0.460 190 P HA 0.182 nan 4.420 nan 0.000 0.275 190 P C -0.069 177.226 177.300 -0.008 0.000 1.266 190 P CA -0.721 62.395 63.100 0.027 0.000 0.793 190 P CB 0.558 32.296 31.700 0.064 0.000 1.074 191 M N 1.854 121.444 119.600 -0.016 0.000 2.246 191 M HA 0.062 4.543 4.480 0.002 0.000 0.350 191 M C 0.331 176.616 176.300 -0.026 0.000 1.406 191 M CA -0.091 55.189 55.300 -0.033 0.000 1.089 191 M CB -0.264 32.318 32.600 -0.030 0.000 1.782 191 M HN 0.207 nan 8.290 nan 0.000 0.457 192 N N 4.633 123.314 118.700 -0.031 0.000 2.458 192 N HA 0.041 4.782 4.740 0.002 0.000 0.258 192 N C 0.014 175.516 175.510 -0.013 0.000 1.219 192 N CA 0.397 53.438 53.050 -0.015 0.000 0.902 192 N CB 0.680 39.161 38.487 -0.009 0.000 1.076 192 N HN 0.707 nan 8.380 nan 0.000 0.455 193 M N 0.112 119.706 119.600 -0.009 0.000 2.393 193 M HA 0.087 4.568 4.480 0.002 0.000 0.270 193 M C 0.468 176.766 176.300 -0.004 0.000 1.127 193 M CA 0.100 55.393 55.300 -0.010 0.000 1.104 193 M CB -0.995 31.595 32.600 -0.017 0.000 1.523 193 M HN 0.578 nan 8.290 nan 0.000 0.546 194 S N 1.011 116.713 115.700 0.002 0.000 2.654 194 S HA 0.289 4.760 4.470 0.002 0.000 0.283 194 S C 0.634 175.243 174.600 0.015 0.000 1.180 194 S CA -0.588 57.617 58.200 0.008 0.000 1.021 194 S CB 1.332 64.538 63.200 0.010 0.000 1.018 194 S HN 0.370 nan 8.310 nan 0.000 0.532 195 E N 0.387 120.597 120.200 0.016 0.000 2.463 195 E HA 0.123 4.474 4.350 0.002 0.000 0.191 195 E C -0.680 175.940 176.600 0.033 0.000 1.083 195 E CA -0.056 56.357 56.400 0.021 0.000 0.872 195 E CB -0.234 29.475 29.700 0.015 0.000 0.966 195 E HN 0.506 nan 8.360 nan 0.000 0.491 196 D N 1.317 121.741 120.400 0.041 0.000 2.272 196 D HA 0.173 4.815 4.640 0.002 0.000 0.247 196 D C -0.442 175.906 176.300 0.080 0.000 0.990 196 D CA -0.638 53.399 54.000 0.062 0.000 0.931 196 D CB 1.228 42.064 40.800 0.060 0.000 1.195 196 D HN -0.151 nan 8.370 nan 0.000 0.477 197 D N 0.579 121.051 120.400 0.120 0.000 2.389 197 D HA 0.070 4.711 4.640 0.002 0.000 0.247 197 D C 0.279 176.646 176.300 0.112 0.000 1.128 197 D CA 0.117 54.198 54.000 0.136 0.000 0.884 197 D CB 0.656 41.586 40.800 0.216 0.000 1.194 197 D HN 0.129 nan 8.370 nan 0.000 0.441 198 R N 3.129 123.690 120.500 0.101 0.000 2.287 198 R HA 0.337 4.679 4.340 0.002 0.000 0.327 198 R C -0.535 175.842 176.300 0.129 0.000 1.109 198 R CA -0.406 55.758 56.100 0.107 0.000 1.013 198 R CB -0.199 30.157 30.300 0.093 0.000 1.126 198 R HN 0.379 nan 8.270 nan 0.000 0.503 199 I N 3.349 123.985 120.570 0.109 0.000 2.385 199 I HA 0.330 4.501 4.170 0.002 0.000 0.294 199 I C -0.069 176.120 176.117 0.121 0.000 0.988 199 I CA -0.432 60.918 61.300 0.083 0.000 1.265 199 I CB 1.846 39.823 38.000 -0.038 0.000 1.388 199 I HN 0.660 nan 8.210 nan 0.000 0.480 200 S N 4.296 120.058 115.700 0.102 0.000 2.550 200 S HA 0.698 5.170 4.470 0.002 0.000 0.270 200 S C -1.095 173.488 174.600 -0.028 0.000 1.145 200 S CA -0.825 57.374 58.200 -0.001 0.000 0.852 200 S CB 1.963 65.134 63.200 -0.049 0.000 1.119 200 S HN 0.252 nan 8.310 nan 0.000 0.465 201 V N 2.165 122.014 119.914 -0.107 0.000 2.357 201 V HA 0.624 4.745 4.120 0.002 0.000 0.284 201 V C 0.079 176.033 176.094 -0.234 0.000 1.018 201 V CA -0.337 61.914 62.300 -0.081 0.000 0.841 201 V CB 1.261 33.125 31.823 0.070 0.000 0.991 201 V HN 0.976 nan 8.190 nan 0.000 0.437 202 S N 4.601 119.951 115.700 -0.583 0.000 2.690 202 S HA 0.941 5.413 4.470 0.002 0.000 0.291 202 S C -0.746 173.160 174.600 -1.157 0.000 1.138 202 S CA -0.413 57.206 58.200 -0.968 0.000 1.013 202 S CB 1.350 63.893 63.200 -1.095 0.000 1.053 202 S HN 0.653 nan 8.310 nan 0.000 0.539 203 F N -0.266 119.096 119.950 -0.980 0.000 2.703 203 F HA 0.659 5.187 4.527 0.002 0.000 0.308 203 F C -1.250 174.376 175.800 -0.290 0.000 1.126 203 F CA -1.147 56.515 58.000 -0.564 0.000 0.959 203 F CB 0.964 39.820 39.000 -0.241 0.000 1.297 203 F HN 0.253 nan 8.300 nan 0.000 0.441 204 N N 1.077 119.867 118.700 0.149 0.000 2.314 204 N HA 0.419 5.161 4.740 0.002 0.000 0.294 204 N C -2.089 173.529 175.510 0.181 0.000 1.029 204 N CA -0.709 52.426 53.050 0.141 0.000 0.845 204 N CB 1.717 40.310 38.487 0.177 0.000 1.321 204 N HN 0.651 nan 8.380 nan 0.000 0.481 205 Y N 1.054 121.398 120.300 0.073 0.000 2.352 205 Y HA 0.480 5.031 4.550 0.002 0.000 0.339 205 Y C 0.556 176.505 175.900 0.082 0.000 0.992 205 Y CA -0.704 57.445 58.100 0.082 0.000 1.100 205 Y CB 1.299 39.801 38.460 0.069 0.000 1.192 205 Y HN 0.407 nan 8.280 nan 0.000 0.458 206 R N 0.508 121.119 120.500 0.185 0.000 2.912 206 R HA 0.590 4.931 4.340 0.002 0.000 0.262 206 R C -1.840 174.610 176.300 0.251 0.000 1.057 206 R CA -0.996 55.221 56.100 0.194 0.000 0.981 206 R CB 1.399 31.792 30.300 0.155 0.000 1.201 206 R HN 0.529 nan 8.270 nan 0.000 0.484 207 W N 1.468 122.779 121.300 0.018 0.000 2.361 207 W HA 0.652 5.313 4.660 0.002 0.000 0.309 207 W C -0.465 176.055 176.519 0.001 0.000 1.122 207 W CA -1.040 56.303 57.345 -0.003 0.000 1.208 207 W CB 1.128 30.558 29.460 -0.051 0.000 1.246 207 W HN 0.885 nan 8.180 nan 0.000 0.490 208 A N 0.000 122.762 122.820 -0.097 0.000 2.254 208 A HA 0.000 4.321 4.320 0.002 0.000 0.244 208 A CA 0.000 51.907 52.037 -0.217 0.000 0.836 208 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486