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 1jdz_1_B DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAXXXX XXXXEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.322 177.300 0.037 0.000 1.155 3 P CA 0.000 63.133 63.100 0.055 0.000 0.800 3 P CB 0.000 31.730 31.700 0.050 0.000 0.726 4 V N -2.734 117.205 119.914 0.042 0.000 3.605 4 V HA 0.179 4.299 4.120 0.000 0.000 0.284 4 V C 0.882 176.854 176.094 -0.203 0.000 1.386 4 V CA 1.023 63.264 62.300 -0.099 0.000 1.053 4 V CB -0.541 31.169 31.823 -0.187 0.000 0.857 4 V HN 0.594 nan 8.190 nan 0.000 0.436 5 H N 0.701 119.788 119.070 0.028 0.000 2.368 5 H HA 0.486 5.042 4.556 0.000 0.000 0.311 5 H C 0.825 176.201 175.328 0.080 0.000 1.042 5 H CA 0.585 56.678 56.048 0.075 0.000 1.377 5 H CB 0.328 30.123 29.762 0.054 0.000 1.473 5 H HN 0.281 nan 8.280 nan 0.000 0.593 6 I N 3.008 123.666 120.570 0.147 0.000 2.287 6 I HA 0.063 4.233 4.170 0.000 0.000 0.290 6 I C -0.159 175.985 176.117 0.045 0.000 1.069 6 I CA 0.050 61.395 61.300 0.076 0.000 1.237 6 I CB 0.947 38.950 38.000 0.005 0.000 1.418 6 I HN 0.227 nan 8.210 nan 0.000 0.481 7 L N 6.538 127.784 121.223 0.038 0.000 2.888 7 L HA 0.347 4.687 4.340 0.000 0.000 0.237 7 L C 1.064 177.937 176.870 0.005 0.000 1.288 7 L CA -0.224 54.626 54.840 0.017 0.000 1.110 7 L CB -0.570 41.495 42.059 0.010 0.000 1.441 7 L HN 0.585 nan 8.230 nan 0.000 0.474 8 A N 0.375 123.197 122.820 0.003 0.000 2.332 8 A HA 0.435 4.755 4.320 0.000 0.000 0.258 8 A C 0.306 177.889 177.584 -0.002 0.000 1.087 8 A CA -0.433 51.600 52.037 -0.005 0.000 0.802 8 A CB 0.578 19.572 19.000 -0.010 0.000 1.042 8 A HN 0.129 nan 8.150 nan 0.000 0.489 9 K N 1.332 121.730 120.400 -0.003 0.000 2.218 9 K HA 0.164 4.484 4.320 0.000 0.000 0.276 9 K C 0.060 176.660 176.600 -0.001 0.000 1.022 9 K CA -0.303 55.983 56.287 -0.001 0.000 0.946 9 K CB 1.031 33.530 32.500 -0.001 0.000 1.000 9 K HN 0.713 nan 8.250 nan 0.000 0.468 10 K N -0.072 120.329 120.400 0.002 0.000 2.485 10 K HA 0.042 4.362 4.320 0.000 0.000 0.277 10 K C 0.756 177.356 176.600 -0.001 0.000 0.990 10 K CA 1.322 57.610 56.287 0.001 0.000 0.994 10 K CB 0.135 32.638 32.500 0.004 0.000 0.906 10 K HN 0.789 nan 8.250 nan 0.000 0.488 11 G N 2.666 111.464 108.800 -0.004 0.000 2.176 11 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 11 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 11 G C 0.355 175.253 174.900 -0.003 0.000 0.986 11 G CA 0.318 45.416 45.100 -0.003 0.000 0.643 11 G HN 0.746 nan 8.290 nan 0.000 0.522 12 E N -0.826 119.371 120.200 -0.004 0.000 2.562 12 E HA 0.306 4.656 4.350 0.000 0.000 0.214 12 E C 0.057 176.655 176.600 -0.004 0.000 0.979 12 E CA 0.168 56.567 56.400 -0.002 0.000 1.002 12 E CB 1.462 31.159 29.700 -0.004 0.000 1.048 12 E HN 0.309 nan 8.360 nan 0.000 0.488 13 V N 1.707 121.615 119.914 -0.010 0.000 2.448 13 V HA 0.473 4.593 4.120 0.000 0.000 0.295 13 V C 0.149 176.224 176.094 -0.031 0.000 1.025 13 V CA -0.831 61.459 62.300 -0.017 0.000 0.859 13 V CB 1.415 33.226 31.823 -0.021 0.000 0.988 13 V HN 0.126 nan 8.190 nan 0.000 0.431 14 A N 3.146 125.944 122.820 -0.036 0.000 2.332 14 A HA 0.406 4.726 4.320 0.000 0.000 0.258 14 A C 1.034 178.556 177.584 -0.102 0.000 1.087 14 A CA -0.217 51.788 52.037 -0.053 0.000 0.802 14 A CB 0.229 19.204 19.000 -0.041 0.000 1.042 14 A HN 0.927 nan 8.150 nan 0.000 0.489 15 E N 0.304 120.439 120.200 -0.108 0.000 2.204 15 E HA -0.118 4.232 4.350 0.000 0.000 0.194 15 E C 0.030 176.484 176.600 -0.244 0.000 0.989 15 E CA 0.804 57.105 56.400 -0.164 0.000 0.824 15 E CB 0.020 29.651 29.700 -0.115 0.000 0.756 15 E HN 0.542 nan 8.360 nan 0.000 0.477 16 R N 1.026 121.421 120.500 -0.175 0.000 2.229 16 R HA 0.351 4.691 4.340 0.000 0.000 0.328 16 R C -0.938 175.270 176.300 -0.155 0.000 1.009 16 R CA -0.288 55.707 56.100 -0.176 0.000 0.864 16 R CB 1.697 31.935 30.300 -0.102 0.000 1.085 16 R HN -0.158 nan 8.270 nan 0.000 0.453 17 V N 4.666 124.469 119.914 -0.185 0.000 2.709 17 V HA 0.346 4.466 4.120 0.000 0.000 0.308 17 V C -0.588 175.523 176.094 0.029 0.000 1.062 17 V CA -0.920 61.344 62.300 -0.060 0.000 0.901 17 V CB 2.216 34.038 31.823 -0.003 0.000 1.003 17 V HN 0.631 nan 8.190 nan 0.000 0.425 18 L N 6.181 127.432 121.223 0.046 0.000 2.280 18 L HA 0.764 5.104 4.340 0.000 0.000 0.287 18 L C -0.463 176.488 176.870 0.135 0.000 1.023 18 L CA -0.557 54.328 54.840 0.075 0.000 0.819 18 L CB 1.418 43.486 42.059 0.015 0.000 1.212 18 L HN 0.676 nan 8.230 nan 0.000 0.420 19 V N 4.202 124.229 119.914 0.189 0.000 2.483 19 V HA 0.805 4.925 4.120 0.000 0.000 0.295 19 V C -0.347 175.899 176.094 0.252 0.000 1.035 19 V CA -0.507 61.928 62.300 0.224 0.000 0.896 19 V CB 1.475 33.449 31.823 0.252 0.000 0.986 19 V HN 0.566 nan 8.190 nan 0.000 0.447 20 V N 1.518 121.501 119.914 0.115 0.000 2.876 20 V HA 0.880 5.000 4.120 0.000 0.000 0.312 20 V C 0.966 176.725 176.094 -0.558 0.000 1.085 20 V CA 0.208 62.471 62.300 -0.061 0.000 0.945 20 V CB 1.369 33.198 31.823 0.010 0.000 1.017 20 V HN 1.009 nan 8.190 nan 0.000 0.428 21 G N 0.969 109.333 108.800 -0.727 0.000 2.403 21 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 21 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 21 G C 0.369 175.084 174.900 -0.309 0.000 1.154 21 G CA 0.932 45.547 45.100 -0.809 0.000 0.784 21 G HN 0.838 nan 8.290 nan 0.000 0.538 22 D N 0.055 120.345 120.400 -0.184 0.000 2.295 22 D HA 0.310 4.950 4.640 0.000 0.000 0.248 22 D C -1.417 174.853 176.300 -0.049 0.000 1.154 22 D CA -2.451 51.491 54.000 -0.097 0.000 0.857 22 D CB 1.945 42.700 40.800 -0.076 0.000 1.117 22 D HN -0.072 nan 8.370 nan 0.000 0.468 23 P HA -0.043 nan 4.420 nan 0.000 0.215 23 P C 1.303 178.627 177.300 0.040 0.000 1.153 23 P CA 1.193 64.303 63.100 0.017 0.000 0.853 23 P CB 0.197 31.890 31.700 -0.012 0.000 0.788 24 G N 0.013 108.818 108.800 0.009 0.000 2.440 24 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 24 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 24 G C 1.743 176.650 174.900 0.011 0.000 1.154 24 G CA 0.774 45.880 45.100 0.011 0.000 0.767 24 G HN 0.236 nan 8.290 nan 0.000 0.552 25 R N 0.547 121.049 120.500 0.003 0.000 2.092 25 R HA 0.084 4.424 4.340 0.000 0.000 0.231 25 R C 2.810 179.128 176.300 0.029 0.000 1.119 25 R CA 1.403 57.508 56.100 0.008 0.000 0.970 25 R CB -0.363 29.931 30.300 -0.009 0.000 0.864 25 R HN 0.277 nan 8.270 nan 0.000 0.440 26 A N 1.222 124.077 122.820 0.059 0.000 1.902 26 A HA -0.185 4.135 4.320 0.000 0.000 0.217 26 A C 2.218 179.814 177.584 0.020 0.000 1.181 26 A CA 1.438 53.542 52.037 0.112 0.000 0.623 26 A CB -0.605 18.526 19.000 0.217 0.000 0.818 26 A HN 0.405 nan 8.150 nan 0.000 0.443 27 R N -0.888 119.635 120.500 0.038 0.000 2.081 27 R HA -0.130 4.210 4.340 0.000 0.000 0.235 27 R C 2.055 178.228 176.300 -0.211 0.000 1.131 27 R CA 1.730 57.735 56.100 -0.158 0.000 0.960 27 R CB -0.406 29.910 30.300 0.026 0.000 0.856 27 R HN 0.432 nan 8.270 nan 0.000 0.436 28 L N 0.995 122.165 121.223 -0.089 0.000 2.093 28 L HA -0.083 4.257 4.340 0.000 0.000 0.208 28 L C 1.883 178.711 176.870 -0.069 0.000 1.085 28 L CA 1.581 56.382 54.840 -0.064 0.000 0.755 28 L CB -0.157 41.891 42.059 -0.019 0.000 0.904 28 L HN 0.225 nan 8.230 nan 0.000 0.435 29 L N -0.873 120.314 121.223 -0.059 0.000 2.478 29 L HA -0.024 4.316 4.340 0.000 0.000 0.223 29 L C 2.375 179.187 176.870 -0.097 0.000 1.140 29 L CA 0.807 55.622 54.840 -0.041 0.000 0.842 29 L CB -0.613 41.457 42.059 0.018 0.000 0.953 29 L HN 0.430 nan 8.230 nan 0.000 0.452 30 S N -1.410 114.163 115.700 -0.211 0.000 2.453 30 S HA -0.142 4.328 4.470 0.000 0.000 0.231 30 S C 1.995 176.497 174.600 -0.164 0.000 1.005 30 S CA 1.081 59.117 58.200 -0.274 0.000 0.949 30 S CB -0.718 62.038 63.200 -0.740 0.000 0.774 30 S HN 0.540 nan 8.310 nan 0.000 0.510 31 T N 0.251 114.725 114.554 -0.133 0.000 3.051 31 T HA 0.192 4.542 4.350 0.000 0.000 0.269 31 T C 1.503 176.191 174.700 -0.021 0.000 1.127 31 T CA 0.499 62.557 62.100 -0.070 0.000 1.107 31 T CB -0.655 68.180 68.868 -0.056 0.000 0.898 31 T HN 0.420 nan 8.240 nan 0.000 0.517 32 L N -0.206 121.011 121.223 -0.010 0.000 2.492 32 L HA 0.359 4.699 4.340 0.000 0.000 0.223 32 L C 0.897 177.843 176.870 0.126 0.000 1.132 32 L CA 0.141 55.011 54.840 0.052 0.000 0.850 32 L CB -0.213 41.860 42.059 0.024 0.000 0.966 32 L HN 0.281 nan 8.230 nan 0.000 0.454 33 L N -0.545 120.722 121.223 0.074 0.000 2.416 33 L HA 0.257 4.597 4.340 0.000 0.000 0.262 33 L C 0.016 176.931 176.870 0.075 0.000 1.093 33 L CA -0.537 54.374 54.840 0.119 0.000 0.801 33 L CB 0.758 42.858 42.059 0.068 0.000 1.191 33 L HN 0.035 nan 8.230 nan 0.000 0.459 34 Q N 1.065 120.908 119.800 0.072 0.000 2.278 34 Q HA 0.177 4.517 4.340 0.000 0.000 0.257 34 Q C -0.226 175.794 176.000 0.032 0.000 0.928 34 Q CA -0.269 55.553 55.803 0.032 0.000 0.932 34 Q CB 0.915 29.660 28.738 0.011 0.000 1.221 34 Q HN 0.571 nan 8.270 nan 0.000 0.434 35 N N 1.642 120.357 118.700 0.024 0.000 2.738 35 N HA -0.127 4.613 4.740 0.000 0.000 0.249 35 N C -2.445 173.091 175.510 0.044 0.000 1.047 35 N CA -0.677 52.390 53.050 0.028 0.000 0.707 35 N CB -0.223 38.278 38.487 0.023 0.000 0.937 35 N HN 0.358 nan 8.380 nan 0.000 0.545 36 P HA 0.085 nan 4.420 nan 0.000 0.265 36 P C -0.635 176.737 177.300 0.120 0.000 1.193 36 P CA 0.602 63.751 63.100 0.081 0.000 0.765 36 P CB 0.617 32.335 31.700 0.030 0.000 0.823 37 K N 2.348 122.843 120.400 0.159 0.000 2.427 37 K HA 0.396 4.716 4.320 0.000 0.000 0.252 37 K C -0.971 175.718 176.600 0.149 0.000 0.931 37 K CA -1.063 55.304 56.287 0.134 0.000 0.793 37 K CB 2.043 34.585 32.500 0.070 0.000 1.211 37 K HN 0.284 nan 8.250 nan 0.000 0.426 38 L N 3.225 124.497 121.223 0.081 0.000 2.325 38 L HA 0.189 4.529 4.340 0.000 0.000 0.284 38 L C 0.958 177.757 176.870 -0.119 0.000 1.089 38 L CA 0.607 55.355 54.840 -0.153 0.000 0.836 38 L CB 0.493 42.447 42.059 -0.176 0.000 1.184 38 L HN 0.799 nan 8.230 nan 0.000 0.444 39 T N 0.804 115.275 114.554 -0.138 0.000 3.060 39 T HA 0.233 4.583 4.350 0.000 0.000 0.249 39 T C 0.621 175.275 174.700 -0.077 0.000 1.079 39 T CA -0.143 61.912 62.100 -0.075 0.000 1.013 39 T CB -0.313 68.531 68.868 -0.040 0.000 0.975 39 T HN 0.596 nan 8.240 nan 0.000 0.518 40 N N 0.723 119.350 118.700 -0.123 0.000 2.710 40 N HA 0.039 4.779 4.740 0.000 0.000 0.257 40 N C -0.992 174.463 175.510 -0.091 0.000 1.140 40 N CA -0.277 52.730 53.050 -0.073 0.000 0.953 40 N CB 1.984 40.459 38.487 -0.020 0.000 1.664 40 N HN 0.422 nan 8.380 nan 0.000 0.497 41 E N 0.954 121.127 120.200 -0.045 0.000 2.702 41 E HA 0.077 4.428 4.350 0.000 0.000 0.225 41 E C -0.575 176.022 176.600 -0.005 0.000 0.942 41 E CA -0.459 55.917 56.400 -0.040 0.000 1.210 41 E CB 0.033 29.698 29.700 -0.057 0.000 1.143 41 E HN 0.391 nan 8.360 nan 0.000 0.544 42 N N 2.348 121.066 118.700 0.030 0.000 2.412 42 N HA -0.044 4.696 4.740 0.000 0.000 0.258 42 N C -0.100 175.452 175.510 0.070 0.000 1.236 42 N CA 0.586 53.664 53.050 0.047 0.000 0.882 42 N CB 0.206 38.733 38.487 0.067 0.000 1.066 42 N HN 0.222 nan 8.380 nan 0.000 0.465 43 R N 2.186 122.680 120.500 -0.011 0.000 3.863 43 R HA -0.216 4.124 4.340 0.000 0.000 0.313 43 R C 0.900 176.973 176.300 -0.378 0.000 1.202 43 R CA 0.719 56.744 56.100 -0.125 0.000 0.852 43 R CB -2.142 28.170 30.300 0.020 0.000 1.292 43 R HN 1.001 nan 8.270 nan 0.000 0.519 44 G N -0.604 108.059 108.800 -0.229 0.000 2.162 44 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 44 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 44 G C 0.141 174.895 174.900 -0.243 0.000 0.976 44 G CA 0.391 45.342 45.100 -0.249 0.000 0.655 44 G HN 0.394 nan 8.290 nan 0.000 0.533 45 F N 1.681 121.622 119.950 -0.015 0.000 2.605 45 F HA 0.434 4.961 4.527 0.000 0.000 0.352 45 F C 1.342 177.115 175.800 -0.046 0.000 1.236 45 F CA -0.785 57.203 58.000 -0.020 0.000 1.267 45 F CB 0.226 39.226 39.000 -0.000 0.000 1.632 45 F HN -0.024 nan 8.300 nan 0.000 0.639 46 L N 3.122 124.397 121.223 0.087 0.000 2.513 46 L HA 0.184 4.524 4.340 0.000 0.000 0.272 46 L C -0.153 176.685 176.870 -0.053 0.000 1.187 46 L CA -0.285 54.529 54.840 -0.044 0.000 0.895 46 L CB 0.286 42.340 42.059 -0.008 0.000 1.147 46 L HN 0.126 nan 8.230 nan 0.000 0.483 47 V N 4.274 124.064 119.914 -0.207 0.000 2.483 47 V HA 0.381 4.501 4.120 0.000 0.000 0.297 47 V C -0.798 175.138 176.094 -0.263 0.000 1.027 47 V CA -0.599 61.629 62.300 -0.120 0.000 0.855 47 V CB 1.526 33.321 31.823 -0.047 0.000 0.995 47 V HN 0.398 nan 8.190 nan 0.000 0.424 48 Y N 1.800 122.116 120.300 0.026 0.000 2.409 48 Y HA 0.715 5.265 4.550 0.000 0.000 0.339 48 Y C 0.622 176.531 175.900 0.014 0.000 1.033 48 Y CA -0.626 57.486 58.100 0.020 0.000 1.094 48 Y CB 2.411 40.882 38.460 0.019 0.000 1.210 48 Y HN 0.515 nan 8.280 nan 0.000 0.456 49 T N 1.744 116.393 114.554 0.158 0.000 2.861 49 T HA 0.789 5.139 4.350 0.000 0.000 0.287 49 T C -0.068 174.684 174.700 0.086 0.000 1.003 49 T CA -0.681 61.474 62.100 0.091 0.000 0.977 49 T CB 1.691 70.587 68.868 0.048 0.000 0.996 49 T HN 0.981 nan 8.240 nan 0.000 0.448 50 G N 1.885 110.725 108.800 0.068 0.000 2.578 50 G HA2 0.604 4.564 3.960 0.000 0.000 0.302 50 G HA3 0.604 4.564 3.960 0.000 0.000 0.302 50 G C -1.854 173.082 174.900 0.060 0.000 1.243 50 G CA -0.689 44.448 45.100 0.062 0.000 0.843 50 G HN 0.476 nan 8.290 nan 0.000 0.486 51 K N -0.762 119.678 120.400 0.067 0.000 2.281 51 K HA 0.647 4.967 4.320 0.000 0.000 0.242 51 K C -1.997 174.689 176.600 0.144 0.000 0.971 51 K CA -0.705 55.627 56.287 0.076 0.000 0.834 51 K CB 2.498 35.020 32.500 0.036 0.000 1.181 51 K HN 0.561 nan 8.250 nan 0.000 0.435 52 Y N 1.413 121.699 120.300 -0.023 0.000 2.313 52 Y HA 0.044 4.595 4.550 0.000 0.000 0.320 52 Y C -0.767 175.114 175.900 -0.032 0.000 1.171 52 Y CA -0.892 57.190 58.100 -0.030 0.000 1.093 52 Y CB 0.706 39.145 38.460 -0.036 0.000 1.224 52 Y HN 0.851 nan 8.280 nan 0.000 0.421 53 N N 3.078 121.578 118.700 -0.333 0.000 2.696 53 N HA -0.149 4.591 4.740 0.000 0.000 0.271 53 N C 0.714 176.178 175.510 -0.077 0.000 0.997 53 N CA 1.707 54.621 53.050 -0.227 0.000 0.801 53 N CB -1.274 37.044 38.487 -0.281 0.000 0.913 53 N HN 1.682 nan 8.380 nan 0.000 0.557 54 G N -1.885 106.884 108.800 -0.053 0.000 2.162 54 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 54 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 54 G C -0.167 174.732 174.900 -0.001 0.000 0.976 54 G CA 0.600 45.685 45.100 -0.024 0.000 0.655 54 G HN 0.883 nan 8.290 nan 0.000 0.533 55 E N -0.287 119.926 120.200 0.022 0.000 2.343 55 E HA 0.678 5.028 4.350 0.000 0.000 0.270 55 E C -0.127 176.498 176.600 0.040 0.000 0.895 55 E CA -0.283 56.134 56.400 0.029 0.000 0.767 55 E CB 1.290 31.012 29.700 0.036 0.000 1.248 55 E HN 0.077 nan 8.360 nan 0.000 0.440 56 T N 1.387 115.954 114.554 0.021 0.000 2.869 56 T HA 0.553 4.903 4.350 0.000 0.000 0.295 56 T C -0.635 174.073 174.700 0.013 0.000 0.987 56 T CA -0.397 61.716 62.100 0.020 0.000 1.109 56 T CB 0.504 69.375 68.868 0.006 0.000 0.932 56 T HN 0.195 nan 8.240 nan 0.000 0.518 57 V N 2.139 122.065 119.914 0.021 0.000 3.049 57 V HA 0.610 4.730 4.120 0.000 0.000 0.309 57 V C -0.369 175.730 176.094 0.010 0.000 1.148 57 V CA -0.931 61.369 62.300 -0.001 0.000 0.990 57 V CB 2.665 34.480 31.823 -0.013 0.000 1.039 57 V HN 0.885 nan 8.190 nan 0.000 0.430 58 S N 2.694 118.394 115.700 -0.001 0.000 2.536 58 S HA 0.780 5.250 4.470 0.000 0.000 0.298 58 S C -0.815 173.813 174.600 0.046 0.000 1.083 58 S CA -0.495 57.724 58.200 0.032 0.000 0.995 58 S CB 1.627 64.839 63.200 0.019 0.000 1.058 58 S HN 0.537 nan 8.310 nan 0.000 0.488 59 I N 2.206 122.834 120.570 0.098 0.000 2.418 59 I HA 0.637 4.807 4.170 0.000 0.000 0.287 59 I C -0.214 175.994 176.117 0.151 0.000 1.008 59 I CA -0.500 60.871 61.300 0.118 0.000 1.104 59 I CB 1.556 39.630 38.000 0.124 0.000 1.264 59 I HN 0.673 nan 8.210 nan 0.000 0.438 60 A N 4.076 126.970 122.820 0.124 0.000 2.401 60 A HA 0.818 5.138 4.320 0.000 0.000 0.310 60 A C -0.428 177.219 177.584 0.105 0.000 1.075 60 A CA -0.533 51.569 52.037 0.107 0.000 0.746 60 A CB 1.518 20.563 19.000 0.076 0.000 1.277 60 A HN 0.558 nan 8.150 nan 0.000 0.425 61 T N 1.359 115.982 114.554 0.115 0.000 2.806 61 T HA 0.424 4.774 4.350 0.000 0.000 0.290 61 T C 0.575 175.380 174.700 0.175 0.000 0.966 61 T CA 0.265 62.431 62.100 0.109 0.000 1.060 61 T CB 0.429 69.399 68.868 0.170 0.000 0.927 61 T HN 0.838 nan 8.240 nan 0.000 0.485 62 H N 0.487 119.635 119.070 0.129 0.000 2.755 62 H HA 0.552 5.108 4.556 0.000 0.000 0.273 62 H C 1.015 176.456 175.328 0.188 0.000 1.055 62 H CA -0.172 55.904 56.048 0.046 0.000 1.191 62 H CB -0.209 29.513 29.762 -0.067 0.000 1.536 62 H HN 0.931 nan 8.280 nan 0.000 0.529 63 G N 0.777 109.715 108.800 0.231 0.000 2.698 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 63 G C -0.495 174.525 174.900 0.200 0.000 1.352 63 G CA -0.136 45.096 45.100 0.220 0.000 0.879 63 G HN 0.409 nan 8.290 nan 0.000 0.567 64 I N 1.850 122.495 120.570 0.125 0.000 2.377 64 I HA 0.600 4.770 4.170 0.000 0.000 0.293 64 I C 0.875 177.033 176.117 0.069 0.000 0.987 64 I CA 0.384 61.736 61.300 0.087 0.000 1.185 64 I CB 1.101 39.111 38.000 0.016 0.000 1.341 64 I HN 2.083 nan 8.210 nan 0.000 0.455 65 G N 3.632 112.455 108.800 0.039 0.000 2.719 65 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 65 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 65 G C 0.575 175.446 174.900 -0.048 0.000 1.201 65 G CA -0.455 44.643 45.100 -0.004 0.000 0.768 65 G HN 0.989 nan 8.290 nan 0.000 0.629 66 G N 1.021 109.774 108.800 -0.079 0.000 2.513 66 G HA2 -0.056 3.904 3.960 0.000 0.000 0.219 66 G HA3 -0.056 3.904 3.960 0.000 0.000 0.219 66 G C 0.157 174.981 174.900 -0.128 0.000 1.160 66 G CA 2.181 47.197 45.100 -0.140 0.000 0.767 66 G HN 0.716 nan 8.290 nan 0.000 0.571 67 P HA -0.061 nan 4.420 nan 0.000 0.216 67 P C 2.263 179.527 177.300 -0.061 0.000 1.150 67 P CA 1.717 64.786 63.100 -0.052 0.000 0.837 67 P CB -0.038 31.652 31.700 -0.016 0.000 0.786 68 S N -1.052 114.630 115.700 -0.031 0.000 2.345 68 S HA -0.107 4.363 4.470 0.000 0.000 0.219 68 S C 1.859 176.394 174.600 -0.108 0.000 1.031 68 S CA 0.745 58.943 58.200 -0.005 0.000 0.984 68 S CB -0.973 62.303 63.200 0.126 0.000 0.874 68 S HN -0.009 nan 8.310 nan 0.000 0.451 69 I N 1.147 121.644 120.570 -0.121 0.000 2.493 69 I HA -0.103 4.067 4.170 0.000 0.000 0.254 69 I C 2.313 178.275 176.117 -0.259 0.000 1.160 69 I CA 1.110 62.271 61.300 -0.231 0.000 1.445 69 I CB -0.430 37.332 38.000 -0.396 0.000 1.086 69 I HN 0.408 nan 8.210 nan 0.000 0.433 70 A N 1.139 123.837 122.820 -0.202 0.000 1.877 70 A HA -0.207 4.113 4.320 0.000 0.000 0.216 70 A C 2.209 179.713 177.584 -0.132 0.000 1.186 70 A CA 1.797 53.744 52.037 -0.150 0.000 0.620 70 A CB -0.857 18.102 19.000 -0.068 0.000 0.822 70 A HN 0.491 nan 8.150 nan 0.000 0.443 71 I N -0.471 119.987 120.570 -0.187 0.000 2.142 71 I HA -0.230 3.940 4.170 0.000 0.000 0.240 71 I C 2.401 178.327 176.117 -0.319 0.000 1.078 71 I CA 1.313 62.454 61.300 -0.265 0.000 1.343 71 I CB -0.343 37.382 38.000 -0.459 0.000 1.046 71 I HN 0.167 nan 8.210 nan 0.000 0.405 72 V N 1.059 120.721 119.914 -0.419 0.000 2.287 72 V HA -0.293 3.827 4.120 0.000 0.000 0.248 72 V C 2.389 178.276 176.094 -0.346 0.000 1.053 72 V CA 1.795 63.830 62.300 -0.443 0.000 1.027 72 V CB -0.575 30.942 31.823 -0.509 0.000 0.646 72 V HN 0.360 nan 8.190 nan 0.000 0.447 73 L N -0.497 120.487 121.223 -0.398 0.000 2.012 73 L HA -0.172 4.168 4.340 0.000 0.000 0.210 73 L C 2.781 179.361 176.870 -0.482 0.000 1.073 73 L CA 1.555 56.013 54.840 -0.636 0.000 0.748 73 L CB -0.723 40.931 42.059 -0.674 0.000 0.891 73 L HN 0.349 nan 8.230 nan 0.000 0.431 74 E N 0.312 120.431 120.200 -0.136 0.000 2.058 74 E HA -0.242 4.108 4.350 0.000 0.000 0.194 74 E C 2.049 178.655 176.600 0.011 0.000 0.997 74 E CA 1.513 57.966 56.400 0.089 0.000 0.801 74 E CB -0.172 29.607 29.700 0.132 0.000 0.746 74 E HN 0.606 nan 8.360 nan 0.000 0.450 75 E N 0.548 120.715 120.200 -0.054 0.000 2.106 75 E HA -0.105 4.245 4.350 0.000 0.000 0.192 75 E C 2.417 178.994 176.600 -0.039 0.000 0.984 75 E CA 0.480 56.863 56.400 -0.028 0.000 0.806 75 E CB -0.133 29.548 29.700 -0.033 0.000 0.750 75 E HN 0.221 nan 8.360 nan 0.000 0.458 76 L N 0.812 121.985 121.223 -0.083 0.000 2.083 76 L HA -0.161 4.179 4.340 0.000 0.000 0.209 76 L C 2.640 179.497 176.870 -0.021 0.000 1.083 76 L CA 0.951 55.772 54.840 -0.032 0.000 0.752 76 L CB -0.500 41.579 42.059 0.033 0.000 0.899 76 L HN 0.128 nan 8.230 nan 0.000 0.433 77 A N -0.038 122.744 122.820 -0.063 0.000 1.902 77 A HA -0.224 4.096 4.320 0.000 0.000 0.217 77 A C 2.264 179.874 177.584 0.042 0.000 1.181 77 A CA 1.696 53.702 52.037 -0.051 0.000 0.623 77 A CB -0.502 18.450 19.000 -0.081 0.000 0.818 77 A HN 0.362 nan 8.150 nan 0.000 0.443 78 M N -0.723 118.912 119.600 0.058 0.000 2.446 78 M HA -0.011 4.469 4.480 0.000 0.000 0.263 78 M C 1.112 177.433 176.300 0.033 0.000 1.066 78 M CA 0.956 56.294 55.300 0.063 0.000 1.087 78 M CB -0.260 32.377 32.600 0.061 0.000 1.406 78 M HN 0.304 nan 8.290 nan 0.000 0.459 79 L N -1.035 120.196 121.223 0.013 0.000 2.628 79 L HA 0.260 4.600 4.340 0.000 0.000 0.229 79 L C 1.254 178.118 176.870 -0.010 0.000 1.137 79 L CA 0.136 54.978 54.840 0.002 0.000 0.909 79 L CB 0.098 42.154 42.059 -0.004 0.000 1.137 79 L HN 0.552 nan 8.230 nan 0.000 0.470 80 G N -0.304 108.488 108.800 -0.013 0.000 2.211 80 G HA2 -0.183 3.777 3.960 0.000 0.000 0.201 80 G HA3 -0.183 3.777 3.960 0.000 0.000 0.201 80 G C 0.328 175.178 174.900 -0.083 0.000 0.997 80 G CA -0.177 44.904 45.100 -0.030 0.000 0.652 80 G HN 0.382 nan 8.290 nan 0.000 0.500 81 A N 0.450 123.191 122.820 -0.130 0.000 2.354 81 A HA 0.685 5.005 4.320 0.000 0.000 0.269 81 A C 0.788 178.103 177.584 -0.448 0.000 1.109 81 A CA 0.788 52.639 52.037 -0.311 0.000 0.800 81 A CB 0.344 19.143 19.000 -0.335 0.000 1.045 81 A HN 1.248 nan 8.150 nan 0.000 0.489 82 N N -0.538 117.816 118.700 -0.575 0.000 2.036 82 N HA 0.172 4.912 4.740 0.000 0.000 0.228 82 N C -1.150 174.096 175.510 -0.440 0.000 1.368 82 N CA 0.051 52.862 53.050 -0.399 0.000 0.846 82 N CB 0.652 39.100 38.487 -0.065 0.000 1.145 82 N HN 0.238 nan 8.380 nan 0.000 0.502 83 V N 1.577 121.057 119.914 -0.722 0.000 2.447 83 V HA 0.523 4.643 4.120 0.000 0.000 0.292 83 V C -1.508 174.211 176.094 -0.625 0.000 1.021 83 V CA -0.576 61.458 62.300 -0.443 0.000 0.850 83 V CB 0.683 32.371 31.823 -0.225 0.000 1.005 83 V HN 0.072 nan 8.190 nan 0.000 0.426 84 F N 4.999 124.941 119.950 -0.014 0.000 2.467 84 F HA 0.674 5.201 4.527 0.000 0.000 0.336 84 F C 0.044 175.867 175.800 0.038 0.000 1.123 84 F CA -0.695 57.296 58.000 -0.016 0.000 0.964 84 F CB 1.812 40.784 39.000 -0.046 0.000 1.136 84 F HN 0.222 nan 8.300 nan 0.000 0.447 85 I N 3.626 124.317 120.570 0.202 0.000 2.439 85 I HA 0.348 4.518 4.170 0.000 0.000 0.283 85 I C -0.275 175.951 176.117 0.183 0.000 1.023 85 I CA -0.681 60.716 61.300 0.162 0.000 1.100 85 I CB 1.781 39.829 38.000 0.080 0.000 1.238 85 I HN 0.599 nan 8.210 nan 0.000 0.445 86 R N 5.303 125.921 120.500 0.197 0.000 2.390 86 R HA 0.275 4.615 4.340 0.000 0.000 0.291 86 R C -1.702 174.767 176.300 0.282 0.000 1.070 86 R CA -0.179 56.046 56.100 0.207 0.000 1.014 86 R CB 0.906 31.274 30.300 0.113 0.000 1.007 86 R HN 0.489 nan 8.270 nan 0.000 0.466 87 Y N 3.363 123.739 120.300 0.126 0.000 2.332 87 Y HA 0.557 5.107 4.550 0.000 0.000 0.326 87 Y C -0.568 175.401 175.900 0.115 0.000 0.978 87 Y CA -0.517 57.653 58.100 0.117 0.000 1.205 87 Y CB 1.531 40.054 38.460 0.105 0.000 1.131 87 Y HN 0.802 nan 8.280 nan 0.000 0.462 88 G N 2.103 110.869 108.800 -0.056 0.000 2.870 88 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 88 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 88 G C -1.066 173.742 174.900 -0.152 0.000 1.324 88 G CA -0.543 44.483 45.100 -0.124 0.000 0.808 88 G HN 0.625 nan 8.290 nan 0.000 0.535 89 T N -2.736 111.768 114.554 -0.085 0.000 2.945 89 T HA 0.737 5.087 4.350 0.000 0.000 0.286 89 T C -0.253 174.441 174.700 -0.010 0.000 1.025 89 T CA -0.426 61.641 62.100 -0.055 0.000 1.039 89 T CB 1.993 70.832 68.868 -0.048 0.000 1.068 89 T HN 0.892 nan 8.240 nan 0.000 0.497 90 T N -0.678 113.877 114.554 0.002 0.000 2.821 90 T HA 0.656 5.006 4.350 0.000 0.000 0.306 90 T C -0.798 173.910 174.700 0.012 0.000 1.313 90 T CA -0.442 61.666 62.100 0.013 0.000 1.012 90 T CB 1.362 70.245 68.868 0.025 0.000 1.298 90 T HN 1.158 nan 8.240 nan 0.000 0.502 91 G N 1.380 110.188 108.800 0.014 0.000 2.437 91 G HA2 0.647 4.607 3.960 0.000 0.000 0.315 91 G HA3 0.647 4.607 3.960 0.000 0.000 0.315 91 G C 0.023 174.930 174.900 0.012 0.000 1.210 91 G CA -0.158 44.948 45.100 0.010 0.000 0.943 91 G HN 0.978 nan 8.290 nan 0.000 0.471 92 A N 2.257 125.067 122.820 -0.017 0.000 2.462 92 A HA 0.462 4.782 4.320 0.000 0.000 0.243 92 A C 0.955 178.514 177.584 -0.043 0.000 1.076 92 A CA -0.154 51.849 52.037 -0.056 0.000 0.773 92 A CB 0.406 19.336 19.000 -0.117 0.000 1.010 92 A HN 0.749 nan 8.150 nan 0.000 0.493 93 L N 1.991 123.179 121.223 -0.059 0.000 2.766 93 L HA 0.163 4.503 4.340 0.000 0.000 0.242 93 L C -0.211 176.604 176.870 -0.090 0.000 1.136 93 L CA 0.058 54.883 54.840 -0.026 0.000 0.933 93 L CB 0.307 42.378 42.059 0.020 0.000 1.241 93 L HN 0.633 nan 8.230 nan 0.000 0.522 94 V N -3.975 115.808 119.914 -0.218 0.000 2.604 94 V HA 0.425 4.545 4.120 0.000 0.000 0.305 94 V C -1.697 174.140 176.094 -0.429 0.000 1.043 94 V CA -1.650 60.449 62.300 -0.335 0.000 0.888 94 V CB 1.388 32.880 31.823 -0.552 0.000 0.995 94 V HN -0.155 nan 8.190 nan 0.000 0.429 95 P HA -0.193 nan 4.420 nan 0.000 0.218 95 P C 1.282 178.492 177.300 -0.150 0.000 1.148 95 P CA 1.830 64.842 63.100 -0.147 0.000 0.822 95 P CB -0.074 31.613 31.700 -0.022 0.000 0.784 96 Y N -0.939 119.309 120.300 -0.086 0.000 2.583 96 Y HA 0.269 4.819 4.550 0.000 0.000 0.293 96 Y C 1.198 177.015 175.900 -0.138 0.000 1.157 96 Y CA -0.804 57.240 58.100 -0.093 0.000 1.315 96 Y CB -1.380 37.025 38.460 -0.092 0.000 1.021 96 Y HN -0.204 nan 8.280 nan 0.000 0.536 97 I N 2.981 123.280 120.570 -0.452 0.000 2.371 97 I HA 0.104 4.274 4.170 0.000 0.000 0.290 97 I C -0.366 175.704 176.117 -0.077 0.000 1.028 97 I CA -0.350 60.766 61.300 -0.307 0.000 1.345 97 I CB 0.546 38.253 38.000 -0.488 0.000 1.407 97 I HN 0.211 nan 8.210 nan 0.000 0.501 98 N N 6.579 125.314 118.700 0.058 0.000 2.489 98 N HA 0.457 5.197 4.740 0.000 0.000 0.284 98 N C -0.435 175.092 175.510 0.027 0.000 1.158 98 N CA -0.681 52.395 53.050 0.044 0.000 0.965 98 N CB 1.649 40.179 38.487 0.072 0.000 1.195 98 N HN 0.383 nan 8.380 nan 0.000 0.506 99 L N 0.433 121.659 121.223 0.004 0.000 2.485 99 L HA 0.120 4.460 4.340 0.000 0.000 0.275 99 L C 1.657 178.508 176.870 -0.032 0.000 1.207 99 L CA 0.405 55.237 54.840 -0.014 0.000 0.855 99 L CB 0.025 42.078 42.059 -0.010 0.000 1.114 99 L HN 0.917 nan 8.230 nan 0.000 0.485 100 G N 1.268 110.020 108.800 -0.079 0.000 2.241 100 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 100 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 100 G C 0.266 174.963 174.900 -0.338 0.000 0.998 100 G CA -0.106 44.905 45.100 -0.148 0.000 0.621 100 G HN 0.641 nan 8.290 nan 0.000 0.519 101 E N -0.492 119.584 120.200 -0.207 0.000 2.376 101 E HA 0.562 4.912 4.350 0.000 0.000 0.254 101 E C -0.478 175.934 176.600 -0.313 0.000 1.213 101 E CA -0.362 55.917 56.400 -0.203 0.000 0.945 101 E CB 0.527 30.311 29.700 0.140 0.000 1.057 101 E HN 0.417 nan 8.360 nan 0.000 0.479 102 Y N -0.464 119.979 120.300 0.238 0.000 2.549 102 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 102 Y C 0.019 176.048 175.900 0.215 0.000 1.053 102 Y CA -0.864 57.361 58.100 0.208 0.000 1.105 102 Y CB 1.217 39.783 38.460 0.177 0.000 1.258 102 Y HN 0.221 nan 8.280 nan 0.000 0.478 103 I N 3.473 124.226 120.570 0.305 0.000 2.439 103 I HA 0.347 4.517 4.170 0.000 0.000 0.285 103 I C -1.013 175.184 176.117 0.133 0.000 1.021 103 I CA -0.477 60.973 61.300 0.250 0.000 1.091 103 I CB 1.375 39.499 38.000 0.206 0.000 1.242 103 I HN 0.452 nan 8.210 nan 0.000 0.439 104 I N 6.967 127.592 120.570 0.092 0.000 2.297 104 I HA 0.207 4.377 4.170 0.000 0.000 0.291 104 I C 0.007 176.174 176.117 0.083 0.000 1.033 104 I CA -0.741 60.550 61.300 -0.015 0.000 1.253 104 I CB 1.252 39.163 38.000 -0.150 0.000 1.396 104 I HN 0.199 nan 8.210 nan 0.000 0.476 105 V N 5.645 125.631 119.914 0.120 0.000 2.521 105 V HA 0.027 4.147 4.120 0.000 0.000 0.286 105 V C 1.335 177.505 176.094 0.127 0.000 1.034 105 V CA 0.163 62.575 62.300 0.186 0.000 1.045 105 V CB 0.887 32.908 31.823 0.329 0.000 0.974 105 V HN 0.920 nan 8.190 nan 0.000 0.480 106 T N 0.292 114.917 114.554 0.119 0.000 3.023 106 T HA 0.523 4.873 4.350 0.000 0.000 0.253 106 T C 0.596 175.321 174.700 0.042 0.000 1.038 106 T CA 0.364 62.494 62.100 0.051 0.000 0.962 106 T CB 0.474 69.391 68.868 0.082 0.000 1.018 106 T HN 1.194 nan 8.240 nan 0.000 0.521 107 G N -0.072 108.829 108.800 0.168 0.000 2.387 107 G HA2 0.584 4.544 3.960 0.000 0.000 0.294 107 G HA3 0.584 4.544 3.960 0.000 0.000 0.294 107 G C -2.047 173.077 174.900 0.373 0.000 1.509 107 G CA -0.401 44.841 45.100 0.237 0.000 0.806 107 G HN 0.629 nan 8.290 nan 0.000 0.546 108 A N 0.139 123.195 122.820 0.393 0.000 2.374 108 A HA 0.875 5.195 4.320 0.000 0.000 0.305 108 A C -0.008 177.754 177.584 0.296 0.000 1.053 108 A CA -0.345 51.870 52.037 0.296 0.000 0.726 108 A CB 1.634 20.758 19.000 0.207 0.000 1.229 108 A HN 1.284 nan 8.150 nan 0.000 0.431 109 S N 0.859 116.717 115.700 0.262 0.000 2.617 109 S HA 0.807 5.277 4.470 0.000 0.000 0.283 109 S C -0.819 173.987 174.600 0.345 0.000 1.189 109 S CA -0.212 58.148 58.200 0.266 0.000 1.036 109 S CB 0.722 64.104 63.200 0.303 0.000 1.014 109 S HN 0.984 nan 8.310 nan 0.000 0.522 110 Y N -0.908 119.464 120.300 0.121 0.000 2.624 110 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 110 Y C -1.142 174.829 175.900 0.117 0.000 1.155 110 Y CA -1.346 56.804 58.100 0.083 0.000 1.046 110 Y CB 0.572 38.915 38.460 -0.195 0.000 1.316 110 Y HN 0.393 nan 8.280 nan 0.000 0.457 111 N N 2.795 121.672 118.700 0.295 0.000 2.499 111 N HA 0.163 4.903 4.740 0.000 0.000 0.281 111 N C -0.655 174.978 175.510 0.205 0.000 1.098 111 N CA -0.484 52.685 53.050 0.198 0.000 0.979 111 N CB 1.639 40.300 38.487 0.290 0.000 1.121 111 N HN 0.862 nan 8.380 nan 0.000 0.466 112 Q N 0.700 120.553 119.800 0.088 0.000 2.316 112 Q HA 0.629 4.969 4.340 0.000 0.000 0.215 112 Q C 0.429 176.581 176.000 0.253 0.000 1.020 112 Q CA -0.700 55.224 55.803 0.200 0.000 0.970 112 Q CB 0.786 29.586 28.738 0.104 0.000 1.187 112 Q HN 0.640 nan 8.270 nan 0.000 0.546 113 G N -1.218 107.780 108.800 0.329 0.000 2.306 113 G HA2 0.217 4.177 3.960 0.000 0.000 0.262 113 G HA3 0.217 4.177 3.960 0.000 0.000 0.262 113 G C 0.439 175.548 174.900 0.349 0.000 1.263 113 G CA -0.148 45.108 45.100 0.261 0.000 1.088 113 G HN 1.355 nan 8.290 nan 0.000 0.489 114 G N -0.186 108.762 108.800 0.246 0.000 2.689 114 G HA2 -0.304 3.656 3.960 0.000 0.000 0.371 114 G HA3 -0.304 3.656 3.960 0.000 0.000 0.371 114 G C 1.798 176.821 174.900 0.205 0.000 1.062 114 G CA 2.580 47.808 45.100 0.213 0.000 0.873 114 G HN 1.924 nan 8.290 nan 0.000 0.697 115 L N -0.473 120.814 121.223 0.106 0.000 2.042 115 L HA 0.000 4.340 4.340 0.000 0.000 0.210 115 L C 2.924 179.792 176.870 -0.004 0.000 1.076 115 L CA 2.513 57.342 54.840 -0.018 0.000 0.749 115 L CB -0.327 41.611 42.059 -0.202 0.000 0.893 115 L HN 0.445 nan 8.230 nan 0.000 0.432 116 F N -1.521 118.527 119.950 0.163 0.000 2.186 116 F HA -0.244 4.283 4.527 0.000 0.000 0.299 116 F C 2.347 178.280 175.800 0.222 0.000 1.090 116 F CA 1.625 59.718 58.000 0.156 0.000 1.307 116 F CB -0.786 38.294 39.000 0.134 0.000 1.019 116 F HN 0.142 nan 8.300 nan 0.000 0.489 117 Y N 1.222 121.681 120.300 0.266 0.000 2.200 117 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 117 Y C 2.334 178.294 175.900 0.099 0.000 1.137 117 Y CA 1.570 59.772 58.100 0.170 0.000 1.163 117 Y CB -0.730 37.811 38.460 0.136 0.000 0.988 117 Y HN 0.100 nan 8.280 nan 0.000 0.518 118 Q N -1.508 118.282 119.800 -0.016 0.000 2.084 118 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 118 Q C 1.977 177.851 176.000 -0.209 0.000 0.978 118 Q CA 1.935 57.613 55.803 -0.208 0.000 0.844 118 Q CB -0.364 28.262 28.738 -0.187 0.000 0.898 118 Q HN 0.549 nan 8.270 nan 0.000 0.426 119 Y N 0.187 120.426 120.300 -0.100 0.000 2.243 119 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 119 Y C 1.923 177.782 175.900 -0.067 0.000 1.124 119 Y CA 0.940 58.982 58.100 -0.096 0.000 1.159 119 Y CB 0.120 38.507 38.460 -0.121 0.000 1.008 119 Y HN 0.026 nan 8.280 nan 0.000 0.527 120 L N -1.205 120.108 121.223 0.150 0.000 2.375 120 L HA 0.028 4.368 4.340 0.000 0.000 0.215 120 L C 0.924 177.811 176.870 0.028 0.000 1.108 120 L CA 0.615 55.520 54.840 0.108 0.000 0.830 120 L CB -0.137 42.031 42.059 0.182 0.000 0.959 120 L HN 0.133 nan 8.230 nan 0.000 0.457 121 R N -0.357 120.089 120.500 -0.090 0.000 3.840 121 R HA -0.177 4.163 4.340 0.000 0.000 0.464 121 R C -0.390 175.860 176.300 -0.083 0.000 0.986 121 R CA 1.225 57.198 56.100 -0.212 0.000 1.305 121 R CB -1.800 28.433 30.300 -0.113 0.000 1.950 121 R HN 0.651 nan 8.270 nan 0.000 0.526 122 D N -2.296 118.184 120.400 0.134 0.000 2.779 122 D HA 0.115 4.755 4.640 0.000 0.000 0.331 122 D C -0.606 175.899 176.300 0.342 0.000 1.331 122 D CA -0.917 53.266 54.000 0.305 0.000 0.866 122 D CB -0.159 40.745 40.800 0.172 0.000 1.409 122 D HN -0.139 nan 8.370 nan 0.000 0.486 123 N N -0.575 118.272 118.700 0.244 0.000 2.295 123 N HA 0.364 5.104 4.740 0.000 0.000 0.221 123 N C -0.061 175.530 175.510 0.135 0.000 1.129 123 N CA -0.001 53.163 53.050 0.189 0.000 0.836 123 N CB 0.332 38.883 38.487 0.106 0.000 1.040 123 N HN 0.572 nan 8.380 nan 0.000 0.494 124 A N 0.169 123.068 122.820 0.132 0.000 2.531 124 A HA 0.062 4.382 4.320 0.000 0.000 0.236 124 A C 0.518 178.167 177.584 0.109 0.000 1.062 124 A CA -0.045 52.050 52.037 0.097 0.000 0.760 124 A CB 0.170 19.224 19.000 0.090 0.000 0.995 124 A HN 0.420 nan 8.150 nan 0.000 0.501 125 C N 3.893 123.230 119.300 0.062 0.000 2.262 125 C HA 0.330 4.790 4.460 0.000 0.000 0.413 125 C C 0.641 175.691 174.990 0.100 0.000 1.019 125 C CA -0.658 58.389 59.018 0.049 0.000 1.320 125 C CB -2.165 25.550 27.740 -0.042 0.000 1.657 125 C HN 0.549 nan 8.230 nan 0.000 0.510 126 V N 3.670 123.683 119.914 0.165 0.000 2.521 126 V HA 0.198 4.318 4.120 0.000 0.000 0.286 126 V C 1.089 177.281 176.094 0.163 0.000 1.034 126 V CA -0.077 62.309 62.300 0.143 0.000 1.045 126 V CB 0.406 32.316 31.823 0.144 0.000 0.974 126 V HN 0.885 nan 8.190 nan 0.000 0.480 127 A N 4.450 127.338 122.820 0.115 0.000 2.553 127 A HA 0.165 4.485 4.320 0.000 0.000 0.258 127 A C 0.834 178.508 177.584 0.150 0.000 1.069 127 A CA 0.515 52.622 52.037 0.117 0.000 0.767 127 A CB -0.051 18.991 19.000 0.069 0.000 0.997 127 A HN 0.864 nan 8.150 nan 0.000 0.512 128 S N 2.873 118.703 115.700 0.218 0.000 2.695 128 S HA 0.500 4.970 4.470 0.000 0.000 0.275 128 S C 0.321 175.099 174.600 0.296 0.000 1.203 128 S CA 0.068 58.438 58.200 0.283 0.000 1.061 128 S CB -0.666 62.731 63.200 0.328 0.000 1.152 128 S HN 1.089 nan 8.310 nan 0.000 0.495 129 T N 2.319 116.930 114.554 0.095 0.000 2.916 129 T HA 0.743 5.093 4.350 0.000 0.000 0.292 129 T C -3.112 171.246 174.700 -0.570 0.000 1.064 129 T CA -2.026 59.947 62.100 -0.212 0.000 1.011 129 T CB 1.874 70.688 68.868 -0.090 0.000 1.152 129 T HN 0.307 nan 8.240 nan 0.000 0.510 130 P HA 0.346 nan 4.420 nan 0.000 0.281 130 P C -0.910 176.260 177.300 -0.216 0.000 1.281 130 P CA -0.354 62.315 63.100 -0.718 0.000 0.811 130 P CB 0.557 31.794 31.700 -0.771 0.000 1.154 131 D N -0.663 119.689 120.400 -0.080 0.000 2.383 131 D HA 0.010 4.650 4.640 0.000 0.000 0.252 131 D C 0.957 177.284 176.300 0.044 0.000 1.166 131 D CA -0.155 53.857 54.000 0.020 0.000 0.879 131 D CB -0.109 40.719 40.800 0.047 0.000 1.164 131 D HN 0.165 nan 8.370 nan 0.000 0.462 132 F N 3.389 123.306 119.950 -0.055 0.000 2.095 132 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 132 F C 1.813 177.596 175.800 -0.028 0.000 1.104 132 F CA 1.677 59.650 58.000 -0.044 0.000 1.232 132 F CB -0.035 38.947 39.000 -0.030 0.000 0.987 132 F HN 0.555 nan 8.300 nan 0.000 0.475 133 E N -0.082 120.124 120.200 0.010 0.000 2.017 133 E HA -0.258 4.092 4.350 0.000 0.000 0.193 133 E C 2.110 178.637 176.600 -0.123 0.000 0.997 133 E CA 1.476 57.824 56.400 -0.087 0.000 0.804 133 E CB -0.617 29.097 29.700 0.024 0.000 0.757 133 E HN 0.340 nan 8.360 nan 0.000 0.448 134 L N 1.108 122.296 121.223 -0.059 0.000 2.081 134 L HA -0.217 4.123 4.340 0.000 0.000 0.212 134 L C 2.191 179.007 176.870 -0.091 0.000 1.080 134 L CA 1.967 56.774 54.840 -0.054 0.000 0.754 134 L CB -0.761 41.291 42.059 -0.012 0.000 0.893 134 L HN 0.112 nan 8.230 nan 0.000 0.433 135 T N -0.355 114.122 114.554 -0.128 0.000 2.788 135 T HA -0.122 4.228 4.350 0.000 0.000 0.268 135 T C 1.720 176.301 174.700 -0.198 0.000 1.044 135 T CA 1.413 63.423 62.100 -0.151 0.000 1.139 135 T CB -0.320 68.455 68.868 -0.155 0.000 0.867 135 T HN 0.370 nan 8.240 nan 0.000 0.454 136 N N 1.058 119.589 118.700 -0.283 0.000 2.244 136 N HA 0.003 4.743 4.740 0.000 0.000 0.183 136 N C 1.823 177.239 175.510 -0.157 0.000 1.016 136 N CA 0.842 53.737 53.050 -0.259 0.000 0.866 136 N CB -0.112 38.160 38.487 -0.357 0.000 0.980 136 N HN 0.431 nan 8.380 nan 0.000 0.430 137 K N 0.629 120.951 120.400 -0.129 0.000 2.097 137 K HA -0.019 4.301 4.320 0.000 0.000 0.206 137 K C 2.043 178.604 176.600 -0.066 0.000 1.049 137 K CA 0.605 56.843 56.287 -0.082 0.000 0.933 137 K CB -0.075 32.388 32.500 -0.063 0.000 0.717 137 K HN 0.139 nan 8.250 nan 0.000 0.442 138 L N 0.380 121.557 121.223 -0.076 0.000 2.027 138 L HA -0.188 4.152 4.340 0.000 0.000 0.206 138 L C 2.291 179.113 176.870 -0.081 0.000 1.074 138 L CA 0.867 55.682 54.840 -0.042 0.000 0.745 138 L CB -0.338 41.662 42.059 -0.099 0.000 0.898 138 L HN -0.006 nan 8.230 nan 0.000 0.433 139 V N -0.392 119.408 119.914 -0.189 0.000 2.332 139 V HA -0.338 3.782 4.120 0.000 0.000 0.248 139 V C 2.543 178.547 176.094 -0.151 0.000 1.055 139 V CA 2.450 64.581 62.300 -0.281 0.000 1.038 139 V CB -0.757 30.972 31.823 -0.157 0.000 0.651 139 V HN 0.513 nan 8.190 nan 0.000 0.450 140 T N -0.475 114.033 114.554 -0.077 0.000 2.708 140 T HA -0.184 4.166 4.350 0.000 0.000 0.266 140 T C 2.137 176.816 174.700 -0.034 0.000 1.037 140 T CA 1.861 63.938 62.100 -0.038 0.000 1.146 140 T CB -0.283 68.562 68.868 -0.038 0.000 0.865 140 T HN 0.505 nan 8.240 nan 0.000 0.435 141 S N 1.016 116.694 115.700 -0.037 0.000 2.348 141 S HA -0.049 4.421 4.470 0.000 0.000 0.221 141 S C 1.718 176.234 174.600 -0.140 0.000 1.033 141 S CA 1.110 59.263 58.200 -0.079 0.000 1.010 141 S CB -0.562 62.584 63.200 -0.088 0.000 0.891 141 S HN 0.387 nan 8.310 nan 0.000 0.442 142 F N 2.122 121.916 119.950 -0.260 0.000 2.216 142 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 142 F C 2.721 178.448 175.800 -0.121 0.000 1.085 142 F CA 0.855 58.686 58.000 -0.282 0.000 1.326 142 F CB -0.709 37.984 39.000 -0.511 0.000 1.027 142 F HN 0.108 nan 8.300 nan 0.000 0.497 143 S N -0.250 115.492 115.700 0.070 0.000 2.355 143 S HA -0.166 4.304 4.470 0.000 0.000 0.222 143 S C 1.948 176.582 174.600 0.057 0.000 1.031 143 S CA 1.049 59.336 58.200 0.144 0.000 0.993 143 S CB -0.233 63.045 63.200 0.131 0.000 0.859 143 S HN 0.329 nan 8.310 nan 0.000 0.453 144 K N 0.904 121.303 120.400 -0.001 0.000 2.103 144 K HA -0.018 4.302 4.320 0.000 0.000 0.207 144 K C 1.787 178.364 176.600 -0.039 0.000 1.048 144 K CA 0.964 57.238 56.287 -0.022 0.000 0.930 144 K CB -0.118 32.357 32.500 -0.042 0.000 0.716 144 K HN 0.189 nan 8.250 nan 0.000 0.444 145 R N 0.841 121.292 120.500 -0.081 0.000 2.335 145 R HA 0.086 4.426 4.340 0.000 0.000 0.223 145 R C -0.215 176.068 176.300 -0.029 0.000 0.940 145 R CA -0.059 55.987 56.100 -0.091 0.000 1.086 145 R CB 0.006 30.188 30.300 -0.198 0.000 1.073 145 R HN 0.218 nan 8.270 nan 0.000 0.504 146 N N 0.746 119.459 118.700 0.021 0.000 2.725 146 N HA -0.187 4.553 4.740 0.000 0.000 0.249 146 N C -0.823 174.754 175.510 0.112 0.000 1.103 146 N CA 0.947 54.036 53.050 0.065 0.000 0.707 146 N CB -1.261 37.252 38.487 0.043 0.000 1.043 146 N HN 0.273 nan 8.380 nan 0.000 0.553 147 L N 0.004 121.321 121.223 0.158 0.000 2.334 147 L HA 0.311 4.651 4.340 0.000 0.000 0.277 147 L C 0.925 178.043 176.870 0.414 0.000 1.075 147 L CA -0.751 54.261 54.840 0.286 0.000 0.804 147 L CB 0.906 43.093 42.059 0.213 0.000 1.174 147 L HN -0.101 nan 8.230 nan 0.000 0.438 148 K N 3.331 123.946 120.400 0.359 0.000 2.312 148 K HA 0.343 4.663 4.320 0.000 0.000 0.287 148 K C -1.131 175.599 176.600 0.218 0.000 1.062 148 K CA 0.049 56.423 56.287 0.145 0.000 0.934 148 K CB 0.275 32.800 32.500 0.041 0.000 1.027 148 K HN 0.406 nan 8.250 nan 0.000 0.478 149 Y N 1.276 121.480 120.300 -0.160 0.000 2.655 149 Y HA 0.626 5.176 4.550 -0.000 0.000 0.336 149 Y C -1.560 174.030 175.900 -0.517 0.000 1.154 149 Y CA -1.443 56.546 58.100 -0.184 0.000 1.055 149 Y CB 0.992 39.444 38.460 -0.013 0.000 1.295 149 Y HN 0.404 nan 8.280 nan 0.000 0.465 150 Y N -0.077 120.360 120.300 0.228 0.000 2.545 150 Y HA 0.700 5.250 4.550 0.000 0.000 0.348 150 Y C -0.988 175.054 175.900 0.236 0.000 1.002 150 Y CA -1.526 56.660 58.100 0.145 0.000 1.039 150 Y CB 2.415 40.968 38.460 0.156 0.000 1.271 150 Y HN 0.536 nan 8.280 nan 0.000 0.467 151 V N 1.692 121.808 119.914 0.335 0.000 2.448 151 V HA 0.959 5.079 4.120 0.000 0.000 0.295 151 V C 0.058 176.274 176.094 0.204 0.000 1.025 151 V CA -0.235 62.212 62.300 0.246 0.000 0.859 151 V CB 1.046 32.994 31.823 0.209 0.000 0.988 151 V HN 1.002 nan 8.190 nan 0.000 0.431 152 G N 3.574 112.479 108.800 0.175 0.000 2.430 152 G HA2 0.289 4.249 3.960 0.000 0.000 0.300 152 G HA3 0.289 4.249 3.960 0.000 0.000 0.300 152 G C -1.532 173.458 174.900 0.150 0.000 1.330 152 G CA -0.953 44.239 45.100 0.154 0.000 0.813 152 G HN 0.577 nan 8.290 nan 0.000 0.487 153 N N -1.203 117.582 118.700 0.143 0.000 2.483 153 N HA 0.591 5.331 4.740 0.000 0.000 0.269 153 N C -0.063 175.538 175.510 0.151 0.000 1.209 153 N CA -0.316 52.829 53.050 0.158 0.000 0.969 153 N CB 2.104 40.680 38.487 0.149 0.000 1.173 153 N HN 0.682 nan 8.380 nan 0.000 0.475 154 V N -1.194 118.816 119.914 0.160 0.000 3.040 154 V HA 0.619 4.739 4.120 0.000 0.000 0.312 154 V C -1.128 175.039 176.094 0.122 0.000 1.115 154 V CA -1.022 61.350 62.300 0.119 0.000 0.998 154 V CB 1.602 33.470 31.823 0.076 0.000 1.042 154 V HN 0.538 nan 8.190 nan 0.000 0.433 155 F N 2.261 122.134 119.950 -0.129 0.000 2.404 155 F HA 0.753 5.280 4.527 -0.000 0.000 0.354 155 F C 0.308 175.949 175.800 -0.265 0.000 1.122 155 F CA -0.774 57.030 58.000 -0.328 0.000 1.080 155 F CB 1.493 40.023 39.000 -0.784 0.000 1.131 155 F HN 0.580 nan 8.300 nan 0.000 0.471 156 S N 4.813 120.092 115.700 -0.701 0.000 2.473 156 S HA 0.213 4.683 4.470 0.000 0.000 0.312 156 S C 0.062 174.035 174.600 -1.045 0.000 1.087 156 S CA -0.438 57.361 58.200 -0.668 0.000 1.077 156 S CB 0.242 63.285 63.200 -0.262 0.000 1.065 156 S HN 0.734 nan 8.310 nan 0.000 0.510 157 S N 1.685 116.643 115.700 -1.237 0.000 2.592 157 S HA 0.198 4.668 4.470 0.000 0.000 0.271 157 S C 0.426 174.876 174.600 -0.251 0.000 1.326 157 S CA -0.493 57.222 58.200 -0.807 0.000 1.024 157 S CB 0.516 63.426 63.200 -0.483 0.000 0.921 157 S HN 0.618 nan 8.310 nan 0.000 0.527 158 D N 1.486 121.859 120.400 -0.046 0.000 2.454 158 D HA 0.239 4.879 4.640 0.000 0.000 0.214 158 D C -0.058 176.285 176.300 0.071 0.000 1.088 158 D CA 0.269 54.289 54.000 0.033 0.000 0.855 158 D CB 0.565 41.423 40.800 0.096 0.000 1.025 158 D HN 0.504 nan 8.370 nan 0.000 0.502 159 A N 0.647 123.519 122.820 0.086 0.000 2.586 159 A HA 0.295 4.615 4.320 0.000 0.000 0.320 159 A C 0.218 177.843 177.584 0.068 0.000 1.281 159 A CA -0.650 51.454 52.037 0.113 0.000 0.775 159 A CB -0.064 19.015 19.000 0.132 0.000 1.122 159 A HN 0.022 nan 8.150 nan 0.000 0.470 160 F N 1.786 121.676 119.950 -0.101 0.000 2.161 160 F HA -0.191 4.336 4.527 0.000 0.000 0.300 160 F C 1.078 176.639 175.800 -0.398 0.000 1.089 160 F CA 2.205 60.033 58.000 -0.288 0.000 1.282 160 F CB 0.048 38.821 39.000 -0.379 0.000 1.010 160 F HN 0.687 nan 8.300 nan 0.000 0.485 161 Y N -0.119 120.291 120.300 0.183 0.000 2.458 161 Y HA 0.446 4.996 4.550 0.000 0.000 0.256 161 Y C 1.109 177.015 175.900 0.010 0.000 1.159 161 Y CA -0.296 57.858 58.100 0.090 0.000 1.261 161 Y CB -0.492 38.059 38.460 0.152 0.000 1.119 161 Y HN 0.017 nan 8.280 nan 0.000 0.524 162 A N 0.985 123.871 122.820 0.109 0.000 2.477 162 A HA 0.117 4.437 4.320 0.000 0.000 0.246 162 A C 0.001 177.607 177.584 0.037 0.000 1.078 162 A CA -0.271 51.820 52.037 0.091 0.000 0.770 162 A CB 0.020 19.086 19.000 0.111 0.000 1.011 162 A HN 0.413 nan 8.150 nan 0.000 0.494 163 E N 0.961 121.195 120.200 0.057 0.000 2.259 163 E HA 0.361 4.711 4.350 0.000 0.000 0.281 163 E C -0.999 175.642 176.600 0.069 0.000 1.027 163 E CA -0.037 56.388 56.400 0.040 0.000 0.838 163 E CB 0.965 30.692 29.700 0.045 0.000 1.066 163 E HN 0.532 nan 8.360 nan 0.000 0.401 164 D N 2.867 123.313 120.400 0.078 0.000 2.375 164 D HA -0.001 4.639 4.640 0.000 0.000 0.241 164 D C 0.297 176.677 176.300 0.132 0.000 1.361 164 D CA -0.258 53.829 54.000 0.145 0.000 0.995 164 D CB 0.686 41.670 40.800 0.308 0.000 1.312 164 D HN 0.578 nan 8.370 nan 0.000 0.576 165 E N 1.675 121.923 120.200 0.080 0.000 2.331 165 E HA -0.155 4.195 4.350 0.000 0.000 0.199 165 E C 0.242 176.882 176.600 0.067 0.000 1.008 165 E CA 0.998 57.435 56.400 0.061 0.000 0.843 165 E CB 0.186 29.906 29.700 0.034 0.000 0.761 165 E HN 0.457 nan 8.360 nan 0.000 0.507 166 E N -0.327 119.917 120.200 0.073 0.000 2.685 166 E HA 0.090 4.440 4.350 0.000 0.000 0.208 166 E C 0.223 176.856 176.600 0.055 0.000 0.996 166 E CA -0.459 55.962 56.400 0.035 0.000 1.054 166 E CB 0.043 29.723 29.700 -0.034 0.000 1.075 166 E HN 0.149 nan 8.360 nan 0.000 0.460 167 F N 1.542 121.499 119.950 0.012 0.000 2.027 167 F HA -0.361 4.166 4.527 0.000 0.000 0.297 167 F C 2.045 177.915 175.800 0.118 0.000 1.129 167 F CA 1.837 59.896 58.000 0.098 0.000 1.195 167 F CB -0.339 38.734 39.000 0.122 0.000 0.960 167 F HN -0.110 nan 8.300 nan 0.000 0.485 168 V N 0.575 120.614 119.914 0.208 0.000 2.255 168 V HA -0.379 3.741 4.120 0.000 0.000 0.247 168 V C 2.466 178.540 176.094 -0.034 0.000 1.051 168 V CA 2.497 64.847 62.300 0.083 0.000 1.018 168 V CB -0.845 31.047 31.823 0.114 0.000 0.641 168 V HN 0.378 nan 8.190 nan 0.000 0.445 169 K N 0.251 120.625 120.400 -0.044 0.000 2.026 169 K HA -0.273 4.047 4.320 0.000 0.000 0.208 169 K C 2.279 178.774 176.600 -0.174 0.000 1.048 169 K CA 2.118 58.354 56.287 -0.084 0.000 0.929 169 K CB -0.193 32.266 32.500 -0.068 0.000 0.713 169 K HN 0.414 nan 8.250 nan 0.000 0.439 170 K N -0.241 119.990 120.400 -0.281 0.000 2.009 170 K HA -0.184 4.136 4.320 0.000 0.000 0.210 170 K C 1.816 178.036 176.600 -0.632 0.000 1.049 170 K CA 2.163 58.145 56.287 -0.508 0.000 0.929 170 K CB -0.292 31.784 32.500 -0.706 0.000 0.714 170 K HN 0.293 nan 8.250 nan 0.000 0.440 171 W N 0.797 121.851 121.300 -0.409 0.000 2.436 171 W HA -0.086 4.574 4.660 -0.000 0.000 0.284 171 W C 2.611 178.995 176.519 -0.225 0.000 1.225 171 W CA 0.941 58.042 57.345 -0.406 0.000 1.271 171 W CB -0.184 28.911 29.460 -0.609 0.000 1.114 171 W HN 0.253 nan 8.180 nan 0.000 0.559 172 S N -0.350 115.343 115.700 -0.012 0.000 2.406 172 S HA -0.175 4.295 4.470 0.000 0.000 0.228 172 S C 1.820 176.407 174.600 -0.022 0.000 1.020 172 S CA 1.224 59.425 58.200 0.001 0.000 0.965 172 S CB -1.062 62.132 63.200 -0.011 0.000 0.798 172 S HN 0.195 nan 8.310 nan 0.000 0.488 173 S N 1.270 116.923 115.700 -0.078 0.000 2.561 173 S HA 0.145 4.615 4.470 0.000 0.000 0.225 173 S C 1.409 175.960 174.600 -0.082 0.000 0.977 173 S CA -0.164 57.987 58.200 -0.080 0.000 0.926 173 S CB -0.391 62.740 63.200 -0.114 0.000 0.769 173 S HN 0.545 nan 8.310 nan 0.000 0.533 174 R N 0.561 121.011 120.500 -0.083 0.000 2.515 174 R HA 0.339 4.679 4.340 0.000 0.000 0.294 174 R C 1.247 177.563 176.300 0.027 0.000 1.021 174 R CA 0.318 56.384 56.100 -0.057 0.000 1.081 174 R CB -0.000 30.233 30.300 -0.111 0.000 1.263 174 R HN 0.528 nan 8.270 nan 0.000 0.557 175 G N 0.782 109.603 108.800 0.034 0.000 2.159 175 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 175 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 175 G C -0.256 174.701 174.900 0.095 0.000 0.977 175 G CA -0.255 44.882 45.100 0.063 0.000 0.652 175 G HN 0.346 nan 8.290 nan 0.000 0.531 176 N N 0.173 118.940 118.700 0.112 0.000 2.473 176 N HA 0.571 5.311 4.740 0.000 0.000 0.291 176 N C 1.441 177.005 175.510 0.090 0.000 1.083 176 N CA 0.144 53.272 53.050 0.131 0.000 0.951 176 N CB 1.242 39.844 38.487 0.192 0.000 1.164 176 N HN 0.489 nan 8.380 nan 0.000 0.480 177 I N -2.276 118.340 120.570 0.077 0.000 4.082 177 I HA 0.549 4.719 4.170 0.000 0.000 0.337 177 I C 0.223 176.341 176.117 0.002 0.000 1.352 177 I CA -0.276 61.037 61.300 0.022 0.000 1.097 177 I CB 0.446 38.459 38.000 0.023 0.000 1.048 177 I HN 0.292 nan 8.210 nan 0.000 0.393 178 A N 0.602 123.450 122.820 0.046 0.000 2.586 178 A HA 0.709 5.029 4.320 0.000 0.000 0.291 178 A C -1.642 175.977 177.584 0.060 0.000 1.062 178 A CA -0.448 51.615 52.037 0.043 0.000 0.666 178 A CB 1.878 20.901 19.000 0.038 0.000 1.281 178 A HN 0.076 nan 8.150 nan 0.000 0.421 179 V N 0.858 120.804 119.914 0.053 0.000 2.604 179 V HA 0.853 4.973 4.120 0.000 0.000 0.305 179 V C -0.343 175.721 176.094 -0.050 0.000 1.043 179 V CA -0.004 62.306 62.300 0.016 0.000 0.888 179 V CB 1.400 33.321 31.823 0.164 0.000 0.995 179 V HN 1.176 nan 8.190 nan 0.000 0.429 180 E N 4.657 124.768 120.200 -0.148 0.000 2.391 180 E HA 0.454 4.804 4.350 0.000 0.000 0.256 180 E C -0.710 175.764 176.600 -0.210 0.000 0.975 180 E CA -0.556 55.770 56.400 -0.123 0.000 0.881 180 E CB 2.045 31.695 29.700 -0.084 0.000 1.728 180 E HN 0.677 nan 8.360 nan 0.000 0.446 181 M N -0.028 119.481 119.600 -0.152 0.000 2.231 181 M HA 0.143 4.623 4.480 0.000 0.000 0.347 181 M C 0.516 176.720 176.300 -0.161 0.000 0.901 181 M CA 0.053 55.254 55.300 -0.165 0.000 1.064 181 M CB 1.030 33.586 32.600 -0.075 0.000 1.861 181 M HN 0.408 nan 8.290 nan 0.000 0.638 182 E N 0.205 120.294 120.200 -0.186 0.000 2.743 182 E HA 0.072 4.422 4.350 0.000 0.000 0.222 182 E C 1.246 177.641 176.600 -0.343 0.000 0.959 182 E CA 0.261 56.514 56.400 -0.244 0.000 1.198 182 E CB -0.613 28.918 29.700 -0.282 0.000 1.100 182 E HN 0.538 nan 8.360 nan 0.000 0.518 183 C N 0.415 119.478 119.300 -0.394 0.000 2.457 183 C HA 0.359 4.819 4.460 0.000 0.000 0.278 183 C C 2.755 177.272 174.990 -0.787 0.000 1.309 183 C CA 0.759 59.334 59.018 -0.738 0.000 1.735 183 C CB -0.856 26.400 27.740 -0.806 0.000 1.992 183 C HN 0.405 nan 8.230 nan 0.000 0.493 184 A N 1.434 124.037 122.820 -0.361 0.000 1.908 184 A HA -0.101 4.219 4.320 0.000 0.000 0.218 184 A C 2.338 179.886 177.584 -0.059 0.000 1.181 184 A CA 2.760 54.725 52.037 -0.119 0.000 0.627 184 A CB -1.503 17.491 19.000 -0.010 0.000 0.818 184 A HN 0.642 nan 8.150 nan 0.000 0.445 185 T N -0.017 114.453 114.554 -0.139 0.000 2.708 185 T HA -0.127 4.223 4.350 0.000 0.000 0.266 185 T C 1.856 176.404 174.700 -0.254 0.000 1.037 185 T CA 1.485 63.413 62.100 -0.287 0.000 1.146 185 T CB -0.406 68.257 68.868 -0.342 0.000 0.865 185 T HN 0.363 nan 8.240 nan 0.000 0.435 186 L N 0.733 121.785 121.223 -0.285 0.000 1.989 186 L HA -0.006 4.334 4.340 0.000 0.000 0.211 186 L C 2.076 178.973 176.870 0.046 0.000 1.071 186 L CA 1.794 56.517 54.840 -0.194 0.000 0.749 186 L CB -0.953 40.929 42.059 -0.295 0.000 0.890 186 L HN 0.334 nan 8.230 nan 0.000 0.431 187 F N -0.802 119.143 119.950 -0.008 0.000 2.102 187 F HA -0.251 4.276 4.527 0.000 0.000 0.298 187 F C 2.348 178.145 175.800 -0.005 0.000 1.105 187 F CA 1.204 59.219 58.000 0.024 0.000 1.239 187 F CB -0.930 38.097 39.000 0.045 0.000 0.991 187 F HN 0.106 nan 8.300 nan 0.000 0.474 188 T N 0.830 115.480 114.554 0.160 0.000 2.674 188 T HA -0.204 4.146 4.350 0.000 0.000 0.265 188 T C 1.829 176.465 174.700 -0.107 0.000 1.039 188 T CA 1.159 63.289 62.100 0.051 0.000 1.150 188 T CB -0.544 68.381 68.868 0.095 0.000 0.864 188 T HN 0.053 nan 8.240 nan 0.000 0.427 189 L N 1.217 122.304 121.223 -0.227 0.000 2.083 189 L HA -0.002 4.338 4.340 0.000 0.000 0.209 189 L C 2.459 179.073 176.870 -0.427 0.000 1.083 189 L CA 1.573 56.159 54.840 -0.425 0.000 0.752 189 L CB -0.922 40.863 42.059 -0.457 0.000 0.899 189 L HN 0.109 nan 8.230 nan 0.000 0.433 190 S N -0.722 114.911 115.700 -0.112 0.000 2.382 190 S HA -0.165 4.305 4.470 0.000 0.000 0.228 190 S C 1.952 176.479 174.600 -0.123 0.000 1.027 190 S CA 1.119 59.326 58.200 0.012 0.000 0.991 190 S CB -0.184 63.219 63.200 0.338 0.000 0.823 190 S HN 0.295 nan 8.310 nan 0.000 0.469 191 K N 1.191 121.550 120.400 -0.069 0.000 2.057 191 K HA 0.068 4.388 4.320 0.000 0.000 0.206 191 K C 1.857 178.376 176.600 -0.135 0.000 1.050 191 K CA 0.781 57.032 56.287 -0.061 0.000 0.935 191 K CB -0.738 31.757 32.500 -0.009 0.000 0.715 191 K HN 0.180 nan 8.250 nan 0.000 0.439 192 V N 1.003 120.794 119.914 -0.205 0.000 2.453 192 V HA -0.139 3.981 4.120 0.000 0.000 0.247 192 V C 1.757 177.661 176.094 -0.316 0.000 1.048 192 V CA 1.400 63.569 62.300 -0.218 0.000 1.049 192 V CB -0.245 31.450 31.823 -0.213 0.000 0.672 192 V HN 0.199 nan 8.190 nan 0.000 0.457 193 K N -0.167 119.886 120.400 -0.579 0.000 2.379 193 K HA 0.219 4.539 4.320 0.000 0.000 0.194 193 K C 1.511 177.751 176.600 -0.600 0.000 1.031 193 K CA 0.855 56.664 56.287 -0.797 0.000 1.037 193 K CB 0.369 31.771 32.500 -1.831 0.000 0.824 193 K HN 0.543 nan 8.250 nan 0.000 0.516 194 G N 1.415 109.990 108.800 -0.376 0.000 2.132 194 G HA2 -0.160 3.800 3.960 0.000 0.000 0.234 194 G HA3 -0.160 3.800 3.960 0.000 0.000 0.234 194 G C -0.330 174.614 174.900 0.074 0.000 0.989 194 G CA -0.208 44.823 45.100 -0.115 0.000 0.676 194 G HN 0.065 nan 8.290 nan 0.000 0.522 195 W N 0.381 121.734 121.300 0.090 0.000 2.283 195 W HA 0.647 5.307 4.660 -0.000 0.000 0.341 195 W C 0.645 177.234 176.519 0.116 0.000 1.206 195 W CA -1.209 56.219 57.345 0.137 0.000 1.294 195 W CB 0.548 30.193 29.460 0.308 0.000 1.154 195 W HN -0.028 nan 8.180 nan 0.000 0.613 196 K N 1.841 122.437 120.400 0.327 0.000 2.281 196 K HA 0.463 4.783 4.320 0.000 0.000 0.272 196 K C -0.431 176.306 176.600 0.228 0.000 1.048 196 K CA -0.151 56.254 56.287 0.197 0.000 0.898 196 K CB 1.196 33.754 32.500 0.096 0.000 1.128 196 K HN 0.226 nan 8.250 nan 0.000 0.460 197 S N 1.027 116.873 115.700 0.244 0.000 2.599 197 S HA 0.868 5.338 4.470 0.000 0.000 0.287 197 S C -1.160 173.563 174.600 0.204 0.000 1.105 197 S CA -0.906 57.467 58.200 0.288 0.000 0.899 197 S CB 2.067 65.520 63.200 0.422 0.000 1.100 197 S HN 0.697 nan 8.310 nan 0.000 0.482 198 A N 0.790 123.760 122.820 0.249 0.000 2.581 198 A HA 0.915 5.235 4.320 0.000 0.000 0.290 198 A C -1.231 176.531 177.584 0.297 0.000 1.119 198 A CA -0.762 51.400 52.037 0.208 0.000 0.670 198 A CB 1.496 20.540 19.000 0.073 0.000 1.280 198 A HN 0.637 nan 8.150 nan 0.000 0.425 199 T N 0.048 114.764 114.554 0.270 0.000 2.982 199 T HA 0.598 4.948 4.350 0.000 0.000 0.321 199 T C -1.410 173.380 174.700 0.149 0.000 1.229 199 T CA -0.365 61.877 62.100 0.237 0.000 1.044 199 T CB 1.581 70.613 68.868 0.273 0.000 1.184 199 T HN 1.044 nan 8.240 nan 0.000 0.477 200 V N 3.607 123.616 119.914 0.158 0.000 2.709 200 V HA 0.660 4.780 4.120 0.000 0.000 0.308 200 V C -0.815 175.447 176.094 0.280 0.000 1.062 200 V CA -0.854 61.511 62.300 0.108 0.000 0.901 200 V CB 1.822 33.623 31.823 -0.037 0.000 1.003 200 V HN 0.713 nan 8.190 nan 0.000 0.425 201 L N 3.607 124.967 121.223 0.228 0.000 2.341 201 L HA 0.719 5.059 4.340 0.000 0.000 0.267 201 L C -0.742 176.267 176.870 0.231 0.000 1.009 201 L CA -1.038 53.916 54.840 0.189 0.000 0.819 201 L CB 2.368 44.495 42.059 0.112 0.000 1.323 201 L HN 0.337 nan 8.230 nan 0.000 0.425 202 V N 2.479 122.456 119.914 0.104 0.000 2.370 202 V HA 0.230 4.350 4.120 0.000 0.000 0.279 202 V C 0.120 176.211 176.094 -0.005 0.000 1.029 202 V CA -0.696 61.636 62.300 0.054 0.000 0.870 202 V CB 1.788 33.600 31.823 -0.017 0.000 0.984 202 V HN 0.406 nan 8.190 nan 0.000 0.451 203 V N 5.498 125.399 119.914 -0.022 0.000 2.421 203 V HA 0.082 4.202 4.120 0.000 0.000 0.271 203 V C 1.335 177.412 176.094 -0.028 0.000 1.031 203 V CA 0.846 63.138 62.300 -0.013 0.000 1.032 203 V CB 0.967 32.788 31.823 -0.004 0.000 1.009 203 V HN 1.121 nan 8.190 nan 0.000 0.477 204 S N 2.201 117.891 115.700 -0.017 0.000 2.517 204 S HA 0.141 4.611 4.470 0.000 0.000 0.214 204 S C 0.329 174.925 174.600 -0.006 0.000 0.991 204 S CA 0.041 58.233 58.200 -0.015 0.000 0.906 204 S CB 0.094 63.287 63.200 -0.012 0.000 0.789 204 S HN 0.878 nan 8.310 nan 0.000 0.513 205 D N -0.099 120.298 120.400 -0.005 0.000 2.653 205 D HA 0.208 4.848 4.640 0.000 0.000 0.258 205 D C -1.942 174.349 176.300 -0.014 0.000 1.252 205 D CA -0.587 53.410 54.000 -0.005 0.000 0.777 205 D CB 0.696 41.498 40.800 0.004 0.000 1.339 205 D HN -0.007 nan 8.370 nan 0.000 0.422 206 N N 1.109 119.798 118.700 -0.017 0.000 2.483 206 N HA 0.263 5.003 4.740 0.000 0.000 0.267 206 N C 0.698 176.199 175.510 -0.016 0.000 0.998 206 N CA -0.451 52.582 53.050 -0.029 0.000 0.918 206 N CB 1.521 39.981 38.487 -0.044 0.000 1.215 206 N HN 0.460 nan 8.380 nan 0.000 0.500 207 L N 1.323 122.544 121.223 -0.003 0.000 2.313 207 L HA 0.151 4.491 4.340 0.000 0.000 0.214 207 L C 1.394 178.277 176.870 0.021 0.000 1.119 207 L CA 0.356 55.206 54.840 0.018 0.000 0.809 207 L CB -0.267 41.831 42.059 0.063 0.000 0.933 207 L HN 0.449 nan 8.230 nan 0.000 0.449 218 E N 1.316 121.528 120.200 0.021 0.000 2.072 218 E HA -0.138 4.212 4.350 0.000 0.000 0.191 218 E C 2.001 178.616 176.600 0.025 0.000 0.985 218 E CA 0.911 57.325 56.400 0.023 0.000 0.801 218 E CB 0.219 29.929 29.700 0.017 0.000 0.750 218 E HN 0.057 nan 8.360 nan 0.000 0.452 219 L N 1.718 122.952 121.223 0.018 0.000 2.005 219 L HA -0.165 4.175 4.340 0.000 0.000 0.207 219 L C 1.951 178.843 176.870 0.037 0.000 1.072 219 L CA 1.884 56.734 54.840 0.016 0.000 0.744 219 L CB -0.508 41.554 42.059 0.005 0.000 0.895 219 L HN 0.124 nan 8.230 nan 0.000 0.433 220 E N -0.375 119.846 120.200 0.034 0.000 2.055 220 E HA -0.361 3.989 4.350 0.000 0.000 0.209 220 E C 2.202 178.842 176.600 0.068 0.000 1.036 220 E CA 2.102 58.527 56.400 0.043 0.000 0.849 220 E CB -0.352 29.366 29.700 0.032 0.000 0.767 220 E HN 0.407 nan 8.360 nan 0.000 0.461 221 K N 0.568 121.007 120.400 0.064 0.000 2.103 221 K HA -0.196 4.124 4.320 0.000 0.000 0.207 221 K C 2.362 179.040 176.600 0.130 0.000 1.048 221 K CA 1.483 57.818 56.287 0.080 0.000 0.930 221 K CB -0.138 32.400 32.500 0.065 0.000 0.716 221 K HN -0.009 nan 8.250 nan 0.000 0.444 222 S N -0.055 115.725 115.700 0.132 0.000 2.348 222 S HA -0.113 4.357 4.470 0.000 0.000 0.221 222 S C 1.913 176.719 174.600 0.342 0.000 1.033 222 S CA 1.406 59.730 58.200 0.207 0.000 1.010 222 S CB -0.257 62.974 63.200 0.051 0.000 0.891 222 S HN 0.223 nan 8.310 nan 0.000 0.442 223 V N 2.584 122.640 119.914 0.237 0.000 2.282 223 V HA -0.222 3.898 4.120 0.000 0.000 0.249 223 V C 2.661 178.958 176.094 0.339 0.000 1.057 223 V CA 1.961 64.433 62.300 0.286 0.000 1.032 223 V CB -0.610 31.285 31.823 0.120 0.000 0.645 223 V HN 0.500 nan 8.190 nan 0.000 0.447 224 M N -0.491 119.229 119.600 0.200 0.000 2.086 224 M HA -0.144 4.336 4.480 0.000 0.000 0.261 224 M C 2.065 178.418 176.300 0.087 0.000 1.067 224 M CA 1.749 57.126 55.300 0.129 0.000 1.116 224 M CB -1.382 31.266 32.600 0.079 0.000 1.348 224 M HN 0.377 nan 8.290 nan 0.000 0.407 225 D N -0.029 120.434 120.400 0.105 0.000 2.104 225 D HA -0.103 4.537 4.640 0.000 0.000 0.194 225 D C 1.993 178.205 176.300 -0.147 0.000 0.994 225 D CA 1.718 55.723 54.000 0.007 0.000 0.830 225 D CB -0.688 40.156 40.800 0.073 0.000 0.959 225 D HN 0.447 nan 8.370 nan 0.000 0.452 226 G N 0.903 109.701 108.800 -0.003 0.000 2.440 226 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 226 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 226 G C 1.743 176.351 174.900 -0.486 0.000 1.154 226 G CA 1.454 46.411 45.100 -0.238 0.000 0.767 226 G HN 0.411 nan 8.290 nan 0.000 0.552 227 A N 0.884 123.518 122.820 -0.309 0.000 1.908 227 A HA -0.050 4.270 4.320 0.000 0.000 0.218 227 A C 2.316 179.694 177.584 -0.343 0.000 1.181 227 A CA 2.056 53.861 52.037 -0.385 0.000 0.627 227 A CB -0.373 18.597 19.000 -0.050 0.000 0.818 227 A HN 0.410 nan 8.150 nan 0.000 0.445 228 K N -0.293 119.956 120.400 -0.251 0.000 2.057 228 K HA -0.049 4.271 4.320 0.000 0.000 0.207 228 K C 2.295 178.724 176.600 -0.286 0.000 1.049 228 K CA 1.109 57.277 56.287 -0.199 0.000 0.931 228 K CB -0.338 32.101 32.500 -0.101 0.000 0.714 228 K HN 0.444 nan 8.250 nan 0.000 0.440 229 A N 1.070 123.603 122.820 -0.478 0.000 1.902 229 A HA -0.121 4.199 4.320 0.000 0.000 0.217 229 A C 2.386 179.743 177.584 -0.378 0.000 1.181 229 A CA 1.393 53.056 52.037 -0.623 0.000 0.623 229 A CB -0.640 17.429 19.000 -1.551 0.000 0.818 229 A HN 0.071 nan 8.150 nan 0.000 0.443 230 V N 0.094 119.797 119.914 -0.352 0.000 2.358 230 V HA -0.243 3.877 4.120 0.000 0.000 0.246 230 V C 2.553 178.504 176.094 -0.239 0.000 1.047 230 V CA 1.890 64.056 62.300 -0.223 0.000 1.035 230 V CB -0.741 30.897 31.823 -0.309 0.000 0.658 230 V HN 0.567 nan 8.190 nan 0.000 0.452 231 L N -0.224 120.779 121.223 -0.368 0.000 2.083 231 L HA -0.185 4.155 4.340 0.000 0.000 0.209 231 L C 2.393 179.108 176.870 -0.257 0.000 1.083 231 L CA 1.504 56.020 54.840 -0.540 0.000 0.752 231 L CB -0.773 40.518 42.059 -1.279 0.000 0.899 231 L HN 0.349 nan 8.230 nan 0.000 0.433 232 D N -0.475 119.876 120.400 -0.081 0.000 2.092 232 D HA -0.162 4.478 4.640 0.000 0.000 0.193 232 D C 2.169 178.467 176.300 -0.003 0.000 0.994 232 D CA 1.815 55.855 54.000 0.067 0.000 0.828 232 D CB -0.454 40.346 40.800 -0.000 0.000 0.963 232 D HN 0.226 nan 8.370 nan 0.000 0.450 233 T N 1.348 115.870 114.554 -0.054 0.000 2.665 233 T HA -0.124 4.226 4.350 0.000 0.000 0.268 233 T C 2.183 176.860 174.700 -0.038 0.000 1.035 233 T CA 0.677 62.751 62.100 -0.042 0.000 1.151 233 T CB -0.446 68.400 68.868 -0.037 0.000 0.862 233 T HN 0.125 nan 8.240 nan 0.000 0.438 234 L N 1.185 122.374 121.223 -0.057 0.000 2.265 234 L HA -0.067 4.273 4.340 0.000 0.000 0.215 234 L C 2.380 179.235 176.870 -0.026 0.000 1.117 234 L CA 1.347 56.155 54.840 -0.054 0.000 0.782 234 L CB -0.611 41.397 42.059 -0.086 0.000 0.914 234 L HN 0.462 nan 8.230 nan 0.000 0.441 235 T N -5.012 109.547 114.554 0.008 0.000 3.174 235 T HA 0.178 4.528 4.350 0.000 0.000 0.269 235 T C 0.555 175.270 174.700 0.026 0.000 1.017 235 T CA -0.008 62.117 62.100 0.041 0.000 0.899 235 T CB 0.106 69.054 68.868 0.132 0.000 1.077 235 T HN 0.225 nan 8.240 nan 0.000 0.552 236 S N 0.000 115.704 115.700 0.007 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 236 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517