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 3d1t_1_A DATA FIRST_RESID 14 DATA SEQUENCE RNLPINQVGI KDLRFPITLK TAEGTQSTVA RLTXTVYLPA EQKGTHXSRF DATA SEQUENCE VALXEQHTEV LDFAQLHRLT AEXVALLDSR AGKISVSFPF FRKKTAPVSG DATA SEQUENCE IRSLLDYDVS LTGEXKDGAY GHSXKVXIPV TSLCPCSKEI SQYGAHNQRS DATA SEQUENCE HVTVSLTSDA EVGIEEVIDY VETQASCQLY GLLKRPDEKY VTEKAYENPK DATA SEQUENCE FVEDXVRDVA TSLIADKRIK SFVVESENFE SIHNHSAYAY IAYP 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.296 176.300 -0.007 0.000 0.893 14 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 14 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 N N 1.059 119.754 118.700 -0.008 0.000 2.254 15 N HA 0.143 4.884 4.740 0.001 0.000 0.190 15 N C -0.468 175.028 175.510 -0.025 0.000 1.107 15 N CA -0.042 52.998 53.050 -0.015 0.000 0.869 15 N CB 0.188 38.667 38.487 -0.014 0.000 0.983 15 N HN 0.417 nan 8.380 nan 0.000 0.487 16 L N 1.205 122.417 121.223 -0.019 0.000 3.509 16 L HA -0.194 4.146 4.340 0.001 0.000 0.530 16 L C -2.279 174.557 176.870 -0.057 0.000 1.002 16 L CA 0.142 54.967 54.840 -0.026 0.000 1.169 16 L CB -1.031 41.014 42.059 -0.024 0.000 0.940 16 L HN 0.114 nan 8.230 nan 0.000 0.676 17 P HA 0.327 nan 4.420 nan 0.000 0.272 17 P C -0.180 177.009 177.300 -0.185 0.000 1.223 17 P CA -0.129 62.863 63.100 -0.180 0.000 0.784 17 P CB 0.596 32.232 31.700 -0.108 0.000 0.923 18 I N 2.633 123.029 120.570 -0.289 0.000 2.330 18 I HA 0.176 4.346 4.170 0.001 0.000 0.289 18 I C 1.596 177.605 176.117 -0.179 0.000 1.001 18 I CA -0.388 60.805 61.300 -0.179 0.000 1.193 18 I CB 0.729 38.648 38.000 -0.135 0.000 1.345 18 I HN 0.327 nan 8.210 nan 0.000 0.461 19 N N 4.478 123.164 118.700 -0.024 0.000 2.060 19 N HA -0.163 4.578 4.740 0.001 0.000 0.195 19 N C 0.059 175.630 175.510 0.101 0.000 1.028 19 N CA 1.313 54.425 53.050 0.104 0.000 0.861 19 N CB 0.110 38.645 38.487 0.080 0.000 1.029 19 N HN 0.605 nan 8.380 nan 0.000 0.428 20 Q N 0.136 119.954 119.800 0.031 0.000 2.284 20 Q HA 0.452 4.792 4.340 0.001 0.000 0.269 20 Q C -1.381 174.614 176.000 -0.008 0.000 1.026 20 Q CA -0.333 55.488 55.803 0.030 0.000 0.831 20 Q CB 2.848 31.597 28.738 0.018 0.000 1.322 20 Q HN -0.023 nan 8.270 nan 0.000 0.419 21 V N 0.426 120.343 119.914 0.004 0.000 2.888 21 V HA 0.961 5.082 4.120 0.001 0.000 0.309 21 V C -0.508 175.563 176.094 -0.038 0.000 1.114 21 V CA 0.558 62.847 62.300 -0.019 0.000 0.940 21 V CB 1.829 33.650 31.823 -0.004 0.000 1.021 21 V HN 0.957 nan 8.190 nan 0.000 0.426 22 G N 5.154 113.845 108.800 -0.182 0.000 2.600 22 G HA2 0.278 4.239 3.960 0.001 0.000 0.103 22 G HA3 0.278 4.239 3.960 0.001 0.000 0.103 22 G C -1.062 173.545 174.900 -0.489 0.000 1.090 22 G CA -0.025 44.717 45.100 -0.597 0.000 1.090 22 G HN 1.700 nan 8.290 nan 0.000 0.500 23 I N -0.791 119.387 120.570 -0.654 0.000 2.785 23 I HA 0.929 5.099 4.170 0.001 0.000 0.302 23 I C -0.764 175.218 176.117 -0.225 0.000 1.069 23 I CA -1.115 59.989 61.300 -0.326 0.000 1.045 23 I CB 2.487 40.340 38.000 -0.246 0.000 1.236 23 I HN 0.799 nan 8.210 nan 0.000 0.429 24 K N 1.914 122.240 120.400 -0.123 0.000 2.502 24 K HA 0.470 4.791 4.320 0.001 0.000 0.257 24 K C -1.146 175.434 176.600 -0.033 0.000 0.938 24 K CA -0.563 55.677 56.287 -0.077 0.000 0.819 24 K CB 1.736 34.196 32.500 -0.067 0.000 1.333 24 K HN 0.669 nan 8.250 nan 0.000 0.434 25 D N 0.480 120.874 120.400 -0.010 0.000 2.800 25 D HA -0.160 4.481 4.640 0.001 0.000 0.232 25 D C -0.777 175.545 176.300 0.037 0.000 1.137 25 D CA 0.750 54.761 54.000 0.018 0.000 0.718 25 D CB -0.877 39.931 40.800 0.014 0.000 1.084 25 D HN 0.499 nan 8.370 nan 0.000 0.432 26 L N 0.559 121.805 121.223 0.039 0.000 2.369 26 L HA 0.217 4.558 4.340 0.001 0.000 0.279 26 L C 0.631 177.581 176.870 0.133 0.000 1.108 26 L CA 0.196 55.082 54.840 0.077 0.000 0.852 26 L CB 0.466 42.555 42.059 0.050 0.000 1.169 26 L HN 0.036 nan 8.230 nan 0.000 0.452 27 R N 4.368 124.959 120.500 0.151 0.000 2.390 27 R HA 0.416 4.757 4.340 0.001 0.000 0.291 27 R C -1.574 174.897 176.300 0.286 0.000 1.070 27 R CA -0.269 55.937 56.100 0.176 0.000 1.014 27 R CB 0.571 30.941 30.300 0.116 0.000 1.007 27 R HN 0.636 nan 8.270 nan 0.000 0.466 28 F N 5.158 125.147 119.950 0.065 0.000 2.622 28 F HA 0.332 4.860 4.527 0.001 0.000 0.318 28 F C -2.340 173.496 175.800 0.061 0.000 1.135 28 F CA -2.273 55.764 58.000 0.062 0.000 1.015 28 F CB 2.066 41.108 39.000 0.070 0.000 1.275 28 F HN 0.459 nan 8.300 nan 0.000 0.457 29 P HA 0.325 nan 4.420 nan 0.000 0.267 29 P C -0.838 176.452 177.300 -0.016 0.000 1.205 29 P CA 0.229 63.236 63.100 -0.156 0.000 0.765 29 P CB 0.440 31.979 31.700 -0.269 0.000 0.828 30 I N -1.289 119.306 120.570 0.041 0.000 3.042 30 I HA 0.664 4.835 4.170 0.001 0.000 0.310 30 I C -1.030 175.086 176.117 -0.002 0.000 1.117 30 I CA -0.821 60.518 61.300 0.064 0.000 1.003 30 I CB 2.657 40.691 38.000 0.057 0.000 1.228 30 I HN 0.007 nan 8.210 nan 0.000 0.443 31 T N 4.699 119.257 114.554 0.008 0.000 2.807 31 T HA 0.633 4.983 4.350 0.001 0.000 0.279 31 T C -0.851 173.846 174.700 -0.005 0.000 0.993 31 T CA -0.326 61.770 62.100 -0.007 0.000 0.970 31 T CB 1.448 70.314 68.868 -0.004 0.000 0.950 31 T HN 0.485 nan 8.240 nan 0.000 0.441 32 L N 3.420 124.639 121.223 -0.007 0.000 2.365 32 L HA 0.677 5.018 4.340 0.001 0.000 0.273 32 L C -0.565 176.352 176.870 0.078 0.000 1.000 32 L CA -0.581 54.270 54.840 0.018 0.000 0.819 32 L CB 1.554 43.597 42.059 -0.026 0.000 1.284 32 L HN 0.506 nan 8.230 nan 0.000 0.418 33 K N 3.186 123.647 120.400 0.100 0.000 2.394 33 K HA 0.665 4.986 4.320 0.001 0.000 0.260 33 K C -0.804 175.881 176.600 0.141 0.000 0.967 33 K CA -0.319 56.032 56.287 0.107 0.000 0.855 33 K CB 1.018 33.566 32.500 0.081 0.000 1.101 33 K HN 0.830 nan 8.250 nan 0.000 0.433 34 T N 0.152 114.805 114.554 0.165 0.000 2.905 34 T HA 0.467 4.818 4.350 0.001 0.000 0.283 34 T C 1.368 176.134 174.700 0.111 0.000 1.031 34 T CA -0.348 61.849 62.100 0.163 0.000 1.002 34 T CB 1.431 70.456 68.868 0.260 0.000 1.200 34 T HN 0.438 nan 8.240 nan 0.000 0.560 35 A N 0.302 123.170 122.820 0.080 0.000 1.927 35 A HA -0.151 4.170 4.320 0.001 0.000 0.220 35 A C 1.867 179.486 177.584 0.058 0.000 1.185 35 A CA 1.910 53.976 52.037 0.049 0.000 0.639 35 A CB -1.083 17.929 19.000 0.019 0.000 0.820 35 A HN 0.921 nan 8.150 nan 0.000 0.451 36 E N -1.157 119.096 120.200 0.087 0.000 2.465 36 E HA 0.386 4.737 4.350 0.001 0.000 0.191 36 E C 0.753 177.395 176.600 0.070 0.000 1.053 36 E CA 0.173 56.619 56.400 0.077 0.000 0.869 36 E CB -0.005 29.752 29.700 0.095 0.000 0.977 36 E HN 0.709 nan 8.360 nan 0.000 0.483 37 G N 0.165 109.010 108.800 0.075 0.000 2.315 37 G HA2 -0.107 3.853 3.960 0.001 0.000 0.296 37 G HA3 -0.107 3.853 3.960 0.001 0.000 0.296 37 G C -0.728 174.212 174.900 0.067 0.000 1.289 37 G CA -0.927 44.207 45.100 0.057 0.000 0.996 37 G HN -0.009 nan 8.290 nan 0.000 0.487 38 T N 1.185 115.764 114.554 0.041 0.000 2.856 38 T HA 0.706 5.056 4.350 0.001 0.000 0.283 38 T C -0.006 174.703 174.700 0.015 0.000 1.008 38 T CA -0.032 62.090 62.100 0.038 0.000 0.997 38 T CB 1.551 70.435 68.868 0.026 0.000 0.992 38 T HN 0.921 nan 8.240 nan 0.000 0.454 39 Q N 0.321 120.130 119.800 0.015 0.000 2.511 39 Q HA 0.723 5.064 4.340 0.001 0.000 0.289 39 Q C -1.585 174.413 176.000 -0.003 0.000 1.021 39 Q CA -1.055 54.744 55.803 -0.007 0.000 0.785 39 Q CB 1.629 30.352 28.738 -0.026 0.000 1.472 39 Q HN 0.416 nan 8.270 nan 0.000 0.411 40 S N 0.934 116.627 115.700 -0.011 0.000 2.433 40 S HA 0.624 5.095 4.470 0.001 0.000 0.310 40 S C -0.876 173.738 174.600 0.022 0.000 1.097 40 S CA -0.333 57.861 58.200 -0.009 0.000 1.103 40 S CB 1.559 64.744 63.200 -0.025 0.000 0.992 40 S HN 0.610 nan 8.310 nan 0.000 0.469 41 T N 1.854 116.427 114.554 0.031 0.000 2.716 41 T HA 0.690 5.041 4.350 0.001 0.000 0.286 41 T C -1.472 173.276 174.700 0.079 0.000 1.052 41 T CA -0.465 61.695 62.100 0.100 0.000 1.024 41 T CB 1.065 70.039 68.868 0.177 0.000 1.349 41 T HN 0.274 nan 8.240 nan 0.000 0.525 42 V N 1.858 121.856 119.914 0.140 0.000 2.444 42 V HA 0.800 4.921 4.120 0.001 0.000 0.294 42 V C 0.253 176.468 176.094 0.201 0.000 1.022 42 V CA -0.783 61.595 62.300 0.129 0.000 0.850 42 V CB 0.854 32.741 31.823 0.107 0.000 0.992 42 V HN 1.091 nan 8.190 nan 0.000 0.426 43 A N 5.738 128.685 122.820 0.211 0.000 2.294 43 A HA 0.867 5.188 4.320 0.001 0.000 0.330 43 A C -0.128 177.593 177.584 0.227 0.000 1.133 43 A CA -0.799 51.406 52.037 0.280 0.000 0.836 43 A CB 1.071 20.238 19.000 0.277 0.000 1.190 43 A HN 0.778 nan 8.150 nan 0.000 0.492 44 R N 0.633 121.254 120.500 0.203 0.000 2.387 44 R HA 0.528 4.868 4.340 0.001 0.000 0.314 44 R C -1.524 174.851 176.300 0.126 0.000 0.958 44 R CA -0.380 55.806 56.100 0.142 0.000 0.846 44 R CB 1.289 31.648 30.300 0.097 0.000 1.147 44 R HN 0.611 nan 8.270 nan 0.000 0.447 45 L N 2.117 123.396 121.223 0.094 0.000 2.307 45 L HA 0.497 4.838 4.340 0.001 0.000 0.284 45 L C 0.277 177.146 176.870 -0.001 0.000 1.023 45 L CA -0.479 54.390 54.840 0.048 0.000 0.810 45 L CB 1.947 44.014 42.059 0.014 0.000 1.231 45 L HN 0.555 nan 8.230 nan 0.000 0.423 49 V N -0.895 119.160 119.914 0.235 0.000 3.130 49 V HA 0.828 4.949 4.120 0.001 0.000 0.310 49 V C -0.629 175.582 176.094 0.195 0.000 1.158 49 V CA -1.564 60.874 62.300 0.230 0.000 1.029 49 V CB 1.597 33.571 31.823 0.252 0.000 1.057 49 V HN 1.183 nan 8.190 nan 0.000 0.436 50 Y N 2.234 122.576 120.300 0.070 0.000 2.442 50 Y HA 0.585 5.136 4.550 0.002 0.000 0.330 50 Y C -0.393 175.535 175.900 0.048 0.000 1.129 50 Y CA -0.168 57.960 58.100 0.047 0.000 1.365 50 Y CB 1.303 39.785 38.460 0.036 0.000 1.233 50 Y HN 0.790 nan 8.280 nan 0.000 0.529 51 L N 10.188 131.113 121.223 -0.496 0.000 2.294 51 L HA 0.562 4.903 4.340 0.001 0.000 0.283 51 L C -2.540 173.954 176.870 -0.627 0.000 1.015 51 L CA -2.495 52.122 54.840 -0.370 0.000 0.831 51 L CB 0.965 42.900 42.059 -0.207 0.000 1.217 51 L HN 0.514 nan 8.230 nan 0.000 0.420 52 P HA 0.025 nan 4.420 nan 0.000 0.267 52 P C 0.311 177.536 177.300 -0.127 0.000 1.201 52 P CA 0.299 63.315 63.100 -0.140 0.000 0.775 52 P CB 0.654 32.384 31.700 0.049 0.000 0.854 53 A N 3.163 125.948 122.820 -0.059 0.000 1.927 53 A HA -0.244 4.076 4.320 0.001 0.000 0.220 53 A C 1.626 179.188 177.584 -0.037 0.000 1.185 53 A CA 2.236 54.246 52.037 -0.045 0.000 0.639 53 A CB -1.073 17.924 19.000 -0.005 0.000 0.820 53 A HN 0.762 nan 8.150 nan 0.000 0.451 54 E N -0.754 119.434 120.200 -0.019 0.000 2.501 54 E HA 0.171 4.522 4.350 0.001 0.000 0.200 54 E C 0.565 177.154 176.600 -0.018 0.000 1.016 54 E CA -0.355 56.036 56.400 -0.015 0.000 0.921 54 E CB -0.116 29.583 29.700 -0.001 0.000 1.034 54 E HN 0.669 nan 8.360 nan 0.000 0.468 55 Q N 1.733 121.515 119.800 -0.030 0.000 2.267 55 Q HA 0.116 4.457 4.340 0.001 0.000 0.255 55 Q C 0.637 176.605 176.000 -0.053 0.000 0.923 55 Q CA -0.310 55.472 55.803 -0.035 0.000 0.925 55 Q CB 1.522 30.241 28.738 -0.033 0.000 1.195 55 Q HN 0.134 nan 8.270 nan 0.000 0.417 56 K N 2.160 122.529 120.400 -0.051 0.000 2.167 56 K HA 0.103 4.424 4.320 0.001 0.000 0.203 56 K C 0.114 176.672 176.600 -0.070 0.000 1.052 56 K CA 1.066 57.321 56.287 -0.053 0.000 0.956 56 K CB 0.306 32.781 32.500 -0.042 0.000 0.735 56 K HN 0.699 nan 8.250 nan 0.000 0.451 57 G N -0.979 107.762 108.800 -0.099 0.000 2.660 57 G HA2 0.259 4.220 3.960 0.001 0.000 0.290 57 G HA3 0.259 4.220 3.960 0.001 0.000 0.290 57 G C -1.399 173.379 174.900 -0.205 0.000 1.432 57 G CA -0.609 44.417 45.100 -0.124 0.000 0.807 57 G HN -0.006 nan 8.290 nan 0.000 0.485 58 T N -1.443 113.006 114.554 -0.175 0.000 2.892 58 T HA 0.667 5.018 4.350 0.001 0.000 0.280 58 T C -0.111 174.359 174.700 -0.384 0.000 1.004 58 T CA -0.273 61.698 62.100 -0.216 0.000 0.950 58 T CB 0.694 69.596 68.868 0.057 0.000 1.309 58 T HN 0.532 nan 8.240 nan 0.000 0.592 62 R N 0.474 120.948 120.500 -0.044 0.000 2.096 62 R HA 0.136 4.477 4.340 0.001 0.000 0.235 62 R C 1.425 177.639 176.300 -0.144 0.000 1.127 62 R CA 1.990 58.002 56.100 -0.147 0.000 0.968 62 R CB -0.559 29.584 30.300 -0.263 0.000 0.861 62 R HN 0.450 nan 8.270 nan 0.000 0.440 63 F N 0.196 120.147 119.950 0.001 0.000 2.095 63 F HA -0.237 4.291 4.527 0.001 0.000 0.298 63 F C 2.426 178.192 175.800 -0.058 0.000 1.104 63 F CA 1.224 59.209 58.000 -0.025 0.000 1.232 63 F CB -0.864 38.126 39.000 -0.017 0.000 0.987 63 F HN -0.222 nan 8.300 nan 0.000 0.475 64 V N -0.037 119.971 119.914 0.157 0.000 2.307 64 V HA -0.277 3.844 4.120 0.001 0.000 0.245 64 V C 2.615 178.719 176.094 0.018 0.000 1.045 64 V CA 1.699 64.031 62.300 0.054 0.000 1.024 64 V CB -1.483 30.388 31.823 0.080 0.000 0.651 64 V HN 0.368 nan 8.190 nan 0.000 0.449 65 A N -0.193 122.643 122.820 0.027 0.000 1.948 65 A HA -0.152 4.169 4.320 0.001 0.000 0.220 65 A C 1.465 179.051 177.584 0.004 0.000 1.177 65 A CA 1.528 53.575 52.037 0.017 0.000 0.636 65 A CB -0.536 18.465 19.000 0.000 0.000 0.815 65 A HN 0.432 nan 8.150 nan 0.000 0.449 69 Q N 0.776 120.646 119.800 0.116 0.000 2.424 69 Q HA -0.023 4.318 4.340 0.001 0.000 0.204 69 Q C 0.472 176.544 176.000 0.120 0.000 0.933 69 Q CA 0.417 56.276 55.803 0.094 0.000 0.929 69 Q CB 0.288 29.062 28.738 0.060 0.000 1.037 69 Q HN 0.149 nan 8.270 nan 0.000 0.511 70 H N 0.186 119.285 119.070 0.048 0.000 2.724 70 H HA 0.188 4.745 4.556 0.001 0.000 0.278 70 H C -0.904 174.476 175.328 0.087 0.000 1.159 70 H CA 0.125 56.201 56.048 0.046 0.000 1.254 70 H CB 0.636 30.410 29.762 0.021 0.000 1.412 70 H HN -0.091 nan 8.280 nan 0.000 0.488 71 T N 5.794 120.194 114.554 -0.256 0.000 3.258 71 T HA 0.131 4.482 4.350 0.001 0.000 0.259 71 T C 0.161 174.664 174.700 -0.327 0.000 0.963 71 T CA -0.402 61.555 62.100 -0.237 0.000 0.919 71 T CB 0.054 68.876 68.868 -0.076 0.000 1.110 71 T HN 0.626 nan 8.240 nan 0.000 0.550 72 E N 0.844 120.650 120.200 -0.657 0.000 2.248 72 E HA 0.402 4.753 4.350 0.001 0.000 0.272 72 E C -0.319 176.158 176.600 -0.205 0.000 1.008 72 E CA -0.853 55.346 56.400 -0.336 0.000 0.856 72 E CB 1.846 31.448 29.700 -0.163 0.000 1.120 72 E HN -0.006 nan 8.360 nan 0.000 0.397 73 V N 2.651 122.540 119.914 -0.041 0.000 2.529 73 V HA -0.067 4.054 4.120 0.001 0.000 0.292 73 V C 0.365 176.521 176.094 0.103 0.000 1.028 73 V CA 0.059 62.375 62.300 0.026 0.000 1.074 73 V CB 0.101 31.941 31.823 0.028 0.000 0.958 73 V HN 0.471 nan 8.190 nan 0.000 0.481 74 L N 6.093 127.390 121.223 0.123 0.000 2.416 74 L HA 0.508 4.848 4.340 0.001 0.000 0.272 74 L C -0.134 176.807 176.870 0.117 0.000 1.161 74 L CA 0.750 55.674 54.840 0.141 0.000 0.845 74 L CB 0.830 42.953 42.059 0.106 0.000 1.119 74 L HN 1.006 nan 8.230 nan 0.000 0.464 75 D N 2.153 122.632 120.400 0.133 0.000 2.694 75 D HA 0.019 4.660 4.640 0.001 0.000 0.260 75 D C 0.244 176.651 176.300 0.179 0.000 1.250 75 D CA -0.562 53.532 54.000 0.156 0.000 0.763 75 D CB -0.229 40.652 40.800 0.134 0.000 1.311 75 D HN 0.328 nan 8.370 nan 0.000 0.420 76 F N 1.817 121.801 119.950 0.057 0.000 2.120 76 F HA -0.069 4.461 4.527 0.004 0.000 0.300 76 F C 2.024 177.849 175.800 0.042 0.000 1.095 76 F CA 2.834 60.849 58.000 0.024 0.000 1.249 76 F CB -0.223 38.740 39.000 -0.062 0.000 0.995 76 F HN 0.492 nan 8.300 nan 0.000 0.480 77 A N -0.394 122.566 122.820 0.234 0.000 1.898 77 A HA -0.217 4.104 4.320 0.001 0.000 0.216 77 A C 2.049 179.621 177.584 -0.020 0.000 1.181 77 A CA 1.563 53.671 52.037 0.118 0.000 0.620 77 A CB -0.929 18.168 19.000 0.160 0.000 0.819 77 A HN 0.527 nan 8.150 nan 0.000 0.442 78 Q N -0.719 119.096 119.800 0.025 0.000 2.224 78 Q HA -0.087 4.254 4.340 0.001 0.000 0.203 78 Q C 1.738 177.720 176.000 -0.031 0.000 0.970 78 Q CA 1.430 57.245 55.803 0.020 0.000 0.865 78 Q CB -0.409 28.390 28.738 0.102 0.000 0.922 78 Q HN 0.518 nan 8.270 nan 0.000 0.445 79 L N -0.573 120.627 121.223 -0.039 0.000 2.109 79 L HA -0.070 4.271 4.340 0.001 0.000 0.207 79 L C 2.157 178.992 176.870 -0.058 0.000 1.086 79 L CA 2.061 56.889 54.840 -0.020 0.000 0.760 79 L CB -0.747 41.347 42.059 0.058 0.000 0.910 79 L HN 0.497 nan 8.230 nan 0.000 0.437 80 H N -0.086 118.736 119.070 -0.413 0.000 2.321 80 H HA -0.226 4.331 4.556 0.001 0.000 0.300 80 H C 2.415 177.473 175.328 -0.449 0.000 1.087 80 H CA 1.568 57.118 56.048 -0.830 0.000 1.319 80 H CB 0.174 29.318 29.762 -1.030 0.000 1.379 80 H HN 0.397 nan 8.280 nan 0.000 0.501 81 R N 0.620 120.949 120.500 -0.285 0.000 2.092 81 R HA -0.072 4.269 4.340 0.001 0.000 0.231 81 R C 2.310 178.520 176.300 -0.150 0.000 1.119 81 R CA 1.301 57.243 56.100 -0.263 0.000 0.970 81 R CB -0.540 29.650 30.300 -0.184 0.000 0.864 81 R HN 0.343 nan 8.270 nan 0.000 0.440 82 L N 1.014 122.164 121.223 -0.121 0.000 2.042 82 L HA -0.170 4.171 4.340 0.001 0.000 0.210 82 L C 2.156 178.996 176.870 -0.049 0.000 1.076 82 L CA 2.097 56.867 54.840 -0.118 0.000 0.749 82 L CB -0.487 41.463 42.059 -0.182 0.000 0.893 82 L HN 0.416 nan 8.230 nan 0.000 0.432 83 T N -0.632 113.927 114.554 0.007 0.000 2.821 83 T HA -0.091 4.260 4.350 0.001 0.000 0.267 83 T C 1.886 176.631 174.700 0.074 0.000 1.046 83 T CA 1.085 63.241 62.100 0.093 0.000 1.139 83 T CB -0.139 68.879 68.868 0.250 0.000 0.871 83 T HN 0.452 nan 8.240 nan 0.000 0.454 84 A N 1.229 124.061 122.820 0.019 0.000 1.897 84 A HA 0.040 4.361 4.320 0.001 0.000 0.215 84 A C 1.373 178.945 177.584 -0.019 0.000 1.181 84 A CA 0.738 52.774 52.037 -0.001 0.000 0.620 84 A CB -0.397 18.549 19.000 -0.090 0.000 0.821 84 A HN 0.579 nan 8.150 nan 0.000 0.443 88 A N 0.954 123.771 122.820 -0.004 0.000 1.897 88 A HA 0.099 4.420 4.320 0.001 0.000 0.215 88 A C 2.002 179.561 177.584 -0.041 0.000 1.181 88 A CA 2.229 54.256 52.037 -0.017 0.000 0.620 88 A CB -0.413 18.573 19.000 -0.023 0.000 0.821 88 A HN 0.896 nan 8.150 nan 0.000 0.443 89 L N -0.834 120.353 121.223 -0.061 0.000 2.056 89 L HA 0.006 4.347 4.340 0.001 0.000 0.207 89 L C 1.786 178.578 176.870 -0.130 0.000 1.078 89 L CA 1.641 56.423 54.840 -0.096 0.000 0.749 89 L CB -0.328 41.666 42.059 -0.108 0.000 0.901 89 L HN 0.277 nan 8.230 nan 0.000 0.433 90 L N -0.152 120.997 121.223 -0.123 0.000 2.612 90 L HA 0.081 4.422 4.340 0.001 0.000 0.230 90 L C -0.038 176.830 176.870 -0.004 0.000 1.140 90 L CA 0.240 55.019 54.840 -0.102 0.000 0.896 90 L CB -0.585 41.377 42.059 -0.161 0.000 1.065 90 L HN 0.234 nan 8.230 nan 0.000 0.447 91 D N -0.138 120.252 120.400 -0.017 0.000 2.746 91 D HA -0.185 4.456 4.640 0.001 0.000 0.241 91 D C 0.098 176.432 176.300 0.057 0.000 1.140 91 D CA 0.945 54.954 54.000 0.014 0.000 0.707 91 D CB -0.931 39.874 40.800 0.008 0.000 1.034 91 D HN 0.289 nan 8.370 nan 0.000 0.423 92 S N -1.093 114.646 115.700 0.065 0.000 2.632 92 S HA 0.547 5.017 4.470 0.001 0.000 0.289 92 S C 0.817 175.474 174.600 0.096 0.000 1.115 92 S CA -0.788 57.477 58.200 0.108 0.000 0.889 92 S CB 2.195 65.479 63.200 0.140 0.000 1.116 92 S HN 0.250 nan 8.310 nan 0.000 0.486 93 R N 0.839 121.409 120.500 0.116 0.000 2.193 93 R HA 0.365 4.706 4.340 0.001 0.000 0.213 93 R C 0.298 176.607 176.300 0.015 0.000 1.055 93 R CA 1.071 57.195 56.100 0.039 0.000 0.995 93 R CB -0.039 30.246 30.300 -0.025 0.000 0.893 93 R HN 0.646 nan 8.270 nan 0.000 0.459 94 A N -1.193 121.668 122.820 0.068 0.000 2.601 94 A HA 0.650 4.971 4.320 0.001 0.000 0.291 94 A C -1.007 176.653 177.584 0.127 0.000 1.075 94 A CA -0.251 51.822 52.037 0.061 0.000 0.671 94 A CB 1.475 20.462 19.000 -0.022 0.000 1.277 94 A HN 0.284 nan 8.150 nan 0.000 0.417 95 G N -0.213 108.652 108.800 0.108 0.000 2.356 95 G HA2 0.572 4.533 3.960 0.001 0.000 0.294 95 G HA3 0.572 4.533 3.960 0.001 0.000 0.294 95 G C -1.982 172.972 174.900 0.091 0.000 1.423 95 G CA -0.724 44.451 45.100 0.124 0.000 0.806 95 G HN 0.689 nan 8.290 nan 0.000 0.527 96 K N -0.187 120.262 120.400 0.082 0.000 2.501 96 K HA 0.597 4.918 4.320 0.001 0.000 0.252 96 K C -1.039 175.591 176.600 0.050 0.000 0.934 96 K CA -0.697 55.618 56.287 0.047 0.000 0.797 96 K CB 2.767 35.274 32.500 0.012 0.000 1.270 96 K HN 0.380 nan 8.250 nan 0.000 0.431 97 I N 1.564 122.166 120.570 0.052 0.000 2.389 97 I HA 0.226 4.397 4.170 0.001 0.000 0.288 97 I C -0.426 175.708 176.117 0.030 0.000 0.999 97 I CA -0.659 60.666 61.300 0.042 0.000 1.129 97 I CB 1.932 39.966 38.000 0.057 0.000 1.288 97 I HN 0.448 nan 8.210 nan 0.000 0.444 98 S N 6.307 122.017 115.700 0.017 0.000 2.498 98 S HA 0.556 5.027 4.470 0.001 0.000 0.317 98 S C -0.993 173.641 174.600 0.058 0.000 1.090 98 S CA -0.554 57.659 58.200 0.021 0.000 1.089 98 S CB 1.538 64.735 63.200 -0.006 0.000 0.997 98 S HN 0.458 nan 8.310 nan 0.000 0.470 99 V N 4.840 124.821 119.914 0.112 0.000 2.409 99 V HA 0.798 4.919 4.120 0.001 0.000 0.291 99 V C -0.682 175.562 176.094 0.250 0.000 1.020 99 V CA -0.144 62.281 62.300 0.208 0.000 0.848 99 V CB 1.586 33.565 31.823 0.260 0.000 0.990 99 V HN 0.865 nan 8.190 nan 0.000 0.430 100 S N 7.440 123.267 115.700 0.212 0.000 2.501 100 S HA 0.975 5.446 4.470 0.001 0.000 0.301 100 S C -0.855 173.877 174.600 0.220 0.000 1.096 100 S CA -0.415 57.814 58.200 0.047 0.000 1.063 100 S CB 1.341 64.545 63.200 0.007 0.000 1.042 100 S HN 1.148 nan 8.310 nan 0.000 0.494 101 F N -0.626 119.374 119.950 0.083 0.000 2.744 101 F HA 0.613 5.141 4.527 0.001 0.000 0.311 101 F C -3.518 172.340 175.800 0.097 0.000 1.144 101 F CA -2.432 55.629 58.000 0.103 0.000 0.938 101 F CB 0.262 39.347 39.000 0.142 0.000 1.292 101 F HN 0.237 nan 8.300 nan 0.000 0.444 102 P HA 0.267 nan 4.420 nan 0.000 0.281 102 P C -1.278 176.188 177.300 0.277 0.000 1.252 102 P CA 0.275 63.443 63.100 0.113 0.000 0.778 102 P CB 0.601 32.310 31.700 0.015 0.000 0.895 103 F N 4.452 124.414 119.950 0.020 0.000 2.444 103 F HA 0.572 5.099 4.527 0.001 0.000 0.342 103 F C -1.239 174.567 175.800 0.009 0.000 1.121 103 F CA -0.923 57.181 58.000 0.172 0.000 0.997 103 F CB 0.690 39.837 39.000 0.245 0.000 1.130 103 F HN 0.111 nan 8.300 nan 0.000 0.454 104 F N 5.480 125.207 119.950 -0.372 0.000 2.422 104 F HA 0.629 5.157 4.527 0.001 0.000 0.333 104 F C -0.016 175.569 175.800 -0.359 0.000 1.095 104 F CA -0.667 57.216 58.000 -0.196 0.000 1.038 104 F CB 1.660 40.581 39.000 -0.132 0.000 1.156 104 F HN 0.387 nan 8.300 nan 0.000 0.483 105 R N 2.599 123.214 120.500 0.192 0.000 2.533 105 R HA 0.308 4.649 4.340 0.001 0.000 0.288 105 R C -1.250 175.165 176.300 0.192 0.000 1.039 105 R CA -0.980 55.217 56.100 0.162 0.000 0.909 105 R CB 1.569 32.038 30.300 0.281 0.000 1.195 105 R HN 0.650 nan 8.270 nan 0.000 0.438 106 K N 2.990 123.463 120.400 0.122 0.000 2.416 106 K HA 0.087 4.408 4.320 0.001 0.000 0.283 106 K C -0.742 175.939 176.600 0.135 0.000 1.037 106 K CA 0.526 56.881 56.287 0.113 0.000 0.995 106 K CB 0.686 33.228 32.500 0.069 0.000 0.938 106 K HN 0.356 nan 8.250 nan 0.000 0.475 107 K N 1.202 121.697 120.400 0.160 0.000 2.350 107 K HA 0.422 4.743 4.320 0.001 0.000 0.241 107 K C -1.129 175.586 176.600 0.190 0.000 0.994 107 K CA -0.758 55.651 56.287 0.202 0.000 0.839 107 K CB 2.221 34.880 32.500 0.265 0.000 1.244 107 K HN 0.396 nan 8.250 nan 0.000 0.443 108 T N 1.048 115.721 114.554 0.199 0.000 2.792 108 T HA 0.464 4.814 4.350 0.001 0.000 0.280 108 T C -0.732 173.951 174.700 -0.028 0.000 0.990 108 T CA -0.735 61.415 62.100 0.082 0.000 0.960 108 T CB 1.472 70.365 68.868 0.041 0.000 0.939 108 T HN 0.657 nan 8.240 nan 0.000 0.439 109 A N 5.299 128.008 122.820 -0.186 0.000 2.511 109 A HA 0.362 4.683 4.320 0.001 0.000 0.242 109 A C -0.817 176.525 177.584 -0.402 0.000 1.069 109 A CA -0.985 50.766 52.037 -0.477 0.000 0.763 109 A CB 0.017 18.828 19.000 -0.316 0.000 1.001 109 A HN 0.579 nan 8.150 nan 0.000 0.498 110 P HA -0.081 nan 4.420 nan 0.000 0.222 110 P C 1.071 178.050 177.300 -0.536 0.000 1.147 110 P CA 1.157 63.954 63.100 -0.505 0.000 0.790 110 P CB 0.197 31.503 31.700 -0.657 0.000 0.780 111 V N 0.185 119.850 119.914 -0.415 0.000 2.840 111 V HA -0.046 4.075 4.120 0.001 0.000 0.234 111 V C 2.770 178.761 176.094 -0.171 0.000 1.159 111 V CA 1.606 63.736 62.300 -0.283 0.000 1.194 111 V CB -0.834 30.864 31.823 -0.208 0.000 0.971 111 V HN 0.177 nan 8.190 nan 0.000 0.494 112 S N 0.748 116.358 115.700 -0.149 0.000 2.453 112 S HA 0.084 4.555 4.470 0.001 0.000 0.231 112 S C 1.815 176.360 174.600 -0.092 0.000 1.005 112 S CA 1.410 59.549 58.200 -0.101 0.000 0.949 112 S CB 0.126 63.276 63.200 -0.084 0.000 0.774 112 S HN 1.404 nan 8.310 nan 0.000 0.510 113 G N 1.151 109.882 108.800 -0.115 0.000 2.184 113 G HA2 -0.256 3.705 3.960 0.001 0.000 0.264 113 G HA3 -0.256 3.705 3.960 0.001 0.000 0.264 113 G C 0.132 174.997 174.900 -0.059 0.000 0.975 113 G CA 0.222 45.272 45.100 -0.083 0.000 0.642 113 G HN 0.639 nan 8.290 nan 0.000 0.536 114 I N 1.344 121.876 120.570 -0.063 0.000 2.752 114 I HA 0.127 4.297 4.170 0.001 0.000 0.289 114 I C 1.188 177.295 176.117 -0.016 0.000 1.197 114 I CA 0.251 61.529 61.300 -0.036 0.000 1.432 114 I CB 0.271 38.250 38.000 -0.035 0.000 1.359 114 I HN 0.126 nan 8.210 nan 0.000 0.571 115 R N 4.786 125.290 120.500 0.007 0.000 2.428 115 R HA 0.593 4.934 4.340 0.001 0.000 0.294 115 R C -0.383 175.947 176.300 0.049 0.000 1.000 115 R CA -0.430 55.691 56.100 0.036 0.000 0.960 115 R CB 1.630 31.949 30.300 0.032 0.000 1.076 115 R HN 0.836 nan 8.270 nan 0.000 0.475 116 S N 1.520 117.271 115.700 0.085 0.000 2.588 116 S HA 0.434 4.905 4.470 0.001 0.000 0.269 116 S C -0.815 173.855 174.600 0.116 0.000 1.157 116 S CA -1.083 57.169 58.200 0.087 0.000 0.824 116 S CB 0.970 64.227 63.200 0.094 0.000 1.126 116 S HN 0.346 nan 8.310 nan 0.000 0.464 117 L N 1.320 122.608 121.223 0.109 0.000 2.375 117 L HA 0.632 4.973 4.340 0.001 0.000 0.271 117 L C -0.657 176.321 176.870 0.180 0.000 1.107 117 L CA -0.808 54.129 54.840 0.161 0.000 0.806 117 L CB 1.142 43.297 42.059 0.159 0.000 1.146 117 L HN 0.664 nan 8.230 nan 0.000 0.447 118 L N 2.504 123.838 121.223 0.185 0.000 2.341 118 L HA 0.499 4.840 4.340 0.001 0.000 0.267 118 L C -0.945 175.868 176.870 -0.094 0.000 1.009 118 L CA -0.321 54.526 54.840 0.012 0.000 0.819 118 L CB 1.963 43.953 42.059 -0.115 0.000 1.323 118 L HN 0.604 nan 8.230 nan 0.000 0.425 119 D N 1.787 121.963 120.400 -0.374 0.000 2.192 119 D HA 0.331 4.972 4.640 0.001 0.000 0.246 119 D C -1.343 174.561 176.300 -0.661 0.000 1.042 119 D CA -0.174 53.458 54.000 -0.613 0.000 0.847 119 D CB 1.399 41.787 40.800 -0.687 0.000 1.186 119 D HN 0.374 nan 8.370 nan 0.000 0.461 120 Y N -0.299 119.901 120.300 -0.166 0.000 2.536 120 Y HA 0.297 4.848 4.550 0.002 0.000 0.347 120 Y C -0.077 175.770 175.900 -0.088 0.000 1.000 120 Y CA -1.121 56.943 58.100 -0.061 0.000 1.051 120 Y CB 2.032 40.523 38.460 0.052 0.000 1.259 120 Y HN 0.186 nan 8.280 nan 0.000 0.468 121 D N 1.857 122.274 120.400 0.029 0.000 2.233 121 D HA 0.492 5.133 4.640 0.001 0.000 0.240 121 D C -1.014 175.205 176.300 -0.135 0.000 1.074 121 D CA -0.043 53.916 54.000 -0.068 0.000 0.838 121 D CB 2.177 42.922 40.800 -0.093 0.000 1.124 121 D HN 0.177 nan 8.370 nan 0.000 0.475 122 V N 1.448 121.170 119.914 -0.319 0.000 2.823 122 V HA 0.501 4.622 4.120 0.001 0.000 0.312 122 V C -0.102 175.625 176.094 -0.611 0.000 1.072 122 V CA -0.597 61.409 62.300 -0.490 0.000 0.937 122 V CB 2.283 33.717 31.823 -0.649 0.000 1.013 122 V HN 0.458 nan 8.190 nan 0.000 0.430 123 S N 4.299 119.781 115.700 -0.363 0.000 2.594 123 S HA 0.740 5.211 4.470 0.001 0.000 0.296 123 S C -0.892 173.630 174.600 -0.129 0.000 1.124 123 S CA -0.512 57.547 58.200 -0.234 0.000 1.011 123 S CB 1.287 64.410 63.200 -0.129 0.000 1.016 123 S HN 0.511 nan 8.310 nan 0.000 0.485 124 L N 2.601 123.818 121.223 -0.010 0.000 2.341 124 L HA 0.638 4.979 4.340 0.001 0.000 0.278 124 L C -0.330 176.543 176.870 0.004 0.000 1.005 124 L CA -0.519 54.349 54.840 0.045 0.000 0.818 124 L CB 1.998 44.207 42.059 0.251 0.000 1.259 124 L HN 0.501 nan 8.230 nan 0.000 0.418 125 T N 1.430 115.908 114.554 -0.128 0.000 2.840 125 T HA 0.523 4.874 4.350 0.001 0.000 0.287 125 T C 0.124 174.749 174.700 -0.126 0.000 0.991 125 T CA -0.594 61.446 62.100 -0.101 0.000 0.964 125 T CB 1.751 70.546 68.868 -0.120 0.000 0.954 125 T HN 0.731 nan 8.240 nan 0.000 0.438 126 G N 1.808 110.616 108.800 0.012 0.000 2.356 126 G HA2 0.655 4.615 3.960 0.001 0.000 0.322 126 G HA3 0.655 4.615 3.960 0.001 0.000 0.322 126 G C -0.833 174.047 174.900 -0.035 0.000 1.125 126 G CA -0.359 44.768 45.100 0.045 0.000 0.885 126 G HN 0.681 nan 8.290 nan 0.000 0.467 130 D N 1.305 121.695 120.400 -0.017 0.000 2.947 130 D HA -0.164 4.477 4.640 0.001 0.000 0.224 130 D C 0.667 176.979 176.300 0.020 0.000 1.132 130 D CA 2.030 56.023 54.000 -0.012 0.000 0.801 130 D CB -0.967 39.816 40.800 -0.029 0.000 1.097 130 D HN 1.039 nan 8.370 nan 0.000 0.431 131 G N -0.992 107.836 108.800 0.047 0.000 2.225 131 G HA2 -0.163 3.798 3.960 0.001 0.000 0.254 131 G HA3 -0.163 3.798 3.960 0.001 0.000 0.254 131 G C 0.453 175.417 174.900 0.106 0.000 0.988 131 G CA 0.564 45.708 45.100 0.072 0.000 0.625 131 G HN 1.269 nan 8.290 nan 0.000 0.527 132 A N 0.152 123.022 122.820 0.084 0.000 2.302 132 A HA 0.648 4.968 4.320 0.001 0.000 0.295 132 A C -0.323 177.332 177.584 0.119 0.000 1.235 132 A CA -0.318 51.774 52.037 0.091 0.000 0.876 132 A CB 0.315 19.340 19.000 0.042 0.000 1.133 132 A HN 1.148 nan 8.150 nan 0.000 0.533 133 Y N 2.272 122.573 120.300 0.001 0.000 2.304 133 Y HA 0.522 5.072 4.550 0.001 0.000 0.328 133 Y C 0.600 176.459 175.900 -0.068 0.000 1.123 133 Y CA 0.157 58.215 58.100 -0.071 0.000 1.218 133 Y CB 1.269 39.548 38.460 -0.301 0.000 1.207 133 Y HN 0.721 nan 8.280 nan 0.000 0.495 134 G N 4.684 113.034 108.800 -0.751 0.000 2.638 134 G HA2 0.339 4.300 3.960 0.001 0.000 0.302 134 G HA3 0.339 4.300 3.960 0.001 0.000 0.302 134 G C -2.222 172.235 174.900 -0.739 0.000 1.365 134 G CA -0.615 44.176 45.100 -0.515 0.000 0.987 134 G HN 0.787 nan 8.290 nan 0.000 0.495 135 H N 0.288 119.108 119.070 -0.416 0.000 2.690 135 H HA 0.777 5.335 4.556 0.002 0.000 0.368 135 H C -0.518 174.769 175.328 -0.067 0.000 1.150 135 H CA -0.130 55.772 56.048 -0.243 0.000 1.174 135 H CB 2.464 32.249 29.762 0.038 0.000 1.684 135 H HN 0.777 nan 8.280 nan 0.000 0.538 142 P HA 0.570 nan 4.420 nan 0.000 0.286 142 P C -0.819 176.556 177.300 0.125 0.000 1.269 142 P CA -0.397 62.826 63.100 0.205 0.000 0.787 142 P CB 1.321 33.090 31.700 0.116 0.000 0.920 143 V N 0.152 120.144 119.914 0.131 0.000 3.165 143 V HA 0.740 4.861 4.120 0.001 0.000 0.309 143 V C -0.713 175.425 176.094 0.072 0.000 1.267 143 V CA -0.807 61.541 62.300 0.080 0.000 1.067 143 V CB 1.701 33.571 31.823 0.078 0.000 1.082 143 V HN 0.371 nan 8.190 nan 0.000 0.451 144 T N 2.491 117.079 114.554 0.056 0.000 2.795 144 T HA 0.711 5.062 4.350 0.001 0.000 0.282 144 T C -0.109 174.614 174.700 0.038 0.000 0.980 144 T CA -0.055 62.077 62.100 0.053 0.000 1.012 144 T CB 1.047 69.948 68.868 0.055 0.000 0.936 144 T HN 1.277 nan 8.240 nan 0.000 0.457 145 S N 3.014 118.733 115.700 0.033 0.000 2.513 145 S HA 0.786 5.256 4.470 0.001 0.000 0.299 145 S C -0.871 173.709 174.600 -0.032 0.000 1.087 145 S CA -0.972 57.230 58.200 0.004 0.000 1.012 145 S CB 1.330 64.543 63.200 0.021 0.000 1.044 145 S HN 0.662 nan 8.310 nan 0.000 0.485 146 L N 2.188 123.355 121.223 -0.094 0.000 2.365 146 L HA 0.632 4.973 4.340 0.001 0.000 0.273 146 L C -0.724 175.975 176.870 -0.284 0.000 1.000 146 L CA -0.676 54.062 54.840 -0.169 0.000 0.819 146 L CB 1.660 43.636 42.059 -0.137 0.000 1.284 146 L HN 1.058 nan 8.230 nan 0.000 0.418 147 C N 7.094 126.143 119.300 -0.418 0.000 2.464 147 C HA 0.401 4.862 4.460 0.001 0.000 0.370 147 C C -1.192 173.523 174.990 -0.459 0.000 1.267 147 C CA -1.430 57.313 59.018 -0.459 0.000 1.781 147 C CB 0.384 27.761 27.740 -0.605 0.000 2.431 147 C HN 0.768 nan 8.230 nan 0.000 0.556 148 P HA -0.076 nan 4.420 nan 0.000 0.216 148 P C 1.810 178.932 177.300 -0.297 0.000 1.153 148 P CA 1.278 64.045 63.100 -0.556 0.000 0.848 148 P CB -0.068 31.115 31.700 -0.861 0.000 0.787 149 C N -0.828 118.389 119.300 -0.139 0.000 2.429 149 C HA -0.099 4.362 4.460 0.001 0.000 0.277 149 C C 2.981 177.983 174.990 0.019 0.000 1.262 149 C CA 1.682 60.750 59.018 0.082 0.000 1.733 149 C CB -1.807 26.108 27.740 0.292 0.000 2.010 149 C HN 0.220 nan 8.230 nan 0.000 0.483 150 S N 0.060 115.753 115.700 -0.012 0.000 2.359 150 S HA -0.240 4.230 4.470 0.001 0.000 0.224 150 S C 2.148 176.720 174.600 -0.047 0.000 1.035 150 S CA 2.113 60.315 58.200 0.002 0.000 1.018 150 S CB -0.612 62.567 63.200 -0.036 0.000 0.876 150 S HN 0.791 nan 8.310 nan 0.000 0.448 151 K N 0.776 121.091 120.400 -0.142 0.000 2.002 151 K HA -0.159 4.162 4.320 0.001 0.000 0.209 151 K C 2.291 178.824 176.600 -0.110 0.000 1.048 151 K CA 1.798 57.977 56.287 -0.179 0.000 0.930 151 K CB -0.475 31.787 32.500 -0.395 0.000 0.714 151 K HN 0.564 nan 8.250 nan 0.000 0.438 152 E N 0.857 120.992 120.200 -0.107 0.000 2.097 152 E HA -0.207 4.144 4.350 0.001 0.000 0.196 152 E C 2.006 178.588 176.600 -0.029 0.000 1.000 152 E CA 1.810 58.173 56.400 -0.061 0.000 0.804 152 E CB -0.225 29.448 29.700 -0.044 0.000 0.740 152 E HN 0.631 nan 8.360 nan 0.000 0.454 153 I N -1.220 119.339 120.570 -0.017 0.000 3.228 153 I HA 0.086 4.257 4.170 0.001 0.000 0.279 153 I C 0.742 176.843 176.117 -0.027 0.000 1.221 153 I CA -0.132 61.162 61.300 -0.010 0.000 1.458 153 I CB 0.164 38.171 38.000 0.011 0.000 1.105 153 I HN -0.082 nan 8.210 nan 0.000 0.445 154 S N 1.246 116.928 115.700 -0.030 0.000 2.617 154 S HA 0.277 4.748 4.470 0.001 0.000 0.283 154 S C 0.767 175.302 174.600 -0.108 0.000 1.189 154 S CA -0.561 57.597 58.200 -0.070 0.000 1.036 154 S CB 1.643 64.823 63.200 -0.034 0.000 1.014 154 S HN 0.515 nan 8.310 nan 0.000 0.522 155 Q N 0.129 119.769 119.800 -0.267 0.000 2.378 155 Q HA 0.100 4.441 4.340 0.001 0.000 0.205 155 Q C -0.560 175.309 176.000 -0.219 0.000 0.954 155 Q CA 0.575 56.201 55.803 -0.295 0.000 0.901 155 Q CB -0.639 27.846 28.738 -0.421 0.000 0.981 155 Q HN 0.851 nan 8.270 nan 0.000 0.483 156 Y N -3.198 117.141 120.300 0.065 0.000 2.656 156 Y HA 0.639 5.190 4.550 0.001 0.000 0.334 156 Y C 0.048 176.011 175.900 0.105 0.000 1.179 156 Y CA -1.337 56.811 58.100 0.079 0.000 1.050 156 Y CB 0.483 38.956 38.460 0.023 0.000 1.308 156 Y HN 0.162 nan 8.280 nan 0.000 0.456 157 G N -0.034 108.995 108.800 0.381 0.000 2.819 157 G HA2 0.456 4.417 3.960 0.001 0.000 0.682 157 G HA3 0.456 4.417 3.960 0.001 0.000 0.682 157 G C -0.911 174.163 174.900 0.289 0.000 1.481 157 G CA -0.024 45.259 45.100 0.304 0.000 0.904 157 G HN 2.247 nan 8.290 nan 0.000 0.563 158 A N 0.632 123.580 122.820 0.212 0.000 2.491 158 A HA 0.758 5.079 4.320 0.001 0.000 0.293 158 A C -0.371 177.235 177.584 0.036 0.000 1.047 158 A CA 0.314 52.388 52.037 0.061 0.000 0.735 158 A CB 0.808 19.766 19.000 -0.069 0.000 1.281 158 A HN 2.494 nan 8.150 nan 0.000 0.398 159 H N 2.077 121.163 119.070 0.028 0.000 2.886 159 H HA 0.552 5.109 4.556 0.002 0.000 0.329 159 H C 0.033 175.369 175.328 0.013 0.000 1.044 159 H CA 0.562 56.621 56.048 0.018 0.000 1.456 159 H CB 0.524 30.283 29.762 -0.005 0.000 1.464 159 H HN 0.654 nan 8.280 nan 0.000 0.573 160 N N 2.941 121.693 118.700 0.087 0.000 2.577 160 N HA 0.387 5.128 4.740 0.001 0.000 0.285 160 N C -1.180 174.407 175.510 0.129 0.000 1.309 160 N CA -0.987 52.093 53.050 0.049 0.000 0.798 160 N CB 2.629 41.129 38.487 0.022 0.000 1.463 160 N HN 0.849 nan 8.380 nan 0.000 0.518 161 Q N -0.528 119.333 119.800 0.102 0.000 2.756 161 Q HA 0.310 4.650 4.340 0.001 0.000 0.295 161 Q C -1.458 174.599 176.000 0.096 0.000 0.903 161 Q CA -0.747 55.122 55.803 0.111 0.000 0.768 161 Q CB 1.769 30.597 28.738 0.150 0.000 1.472 161 Q HN 0.680 nan 8.270 nan 0.000 0.416 162 R N 0.449 121.007 120.500 0.096 0.000 2.543 162 R HA 0.446 4.787 4.340 0.001 0.000 0.277 162 R C -0.634 175.754 176.300 0.146 0.000 1.074 162 R CA 0.264 56.416 56.100 0.085 0.000 1.076 162 R CB 0.811 31.122 30.300 0.017 0.000 0.993 162 R HN 0.656 nan 8.270 nan 0.000 0.459 163 S N 2.100 117.861 115.700 0.101 0.000 2.526 163 S HA 0.326 4.797 4.470 0.001 0.000 0.293 163 S C -1.416 173.272 174.600 0.146 0.000 1.092 163 S CA -0.766 57.482 58.200 0.080 0.000 0.980 163 S CB 0.868 64.106 63.200 0.065 0.000 1.048 163 S HN 0.725 nan 8.310 nan 0.000 0.483 164 H N 1.811 121.012 119.070 0.219 0.000 2.504 164 H HA 0.537 5.093 4.556 0.001 0.000 0.322 164 H C -0.749 174.648 175.328 0.116 0.000 1.055 164 H CA -0.934 55.226 56.048 0.187 0.000 1.231 164 H CB 1.465 31.385 29.762 0.263 0.000 1.417 164 H HN 0.299 nan 8.280 nan 0.000 0.472 165 V N 4.007 124.057 119.914 0.226 0.000 2.435 165 V HA 0.246 4.367 4.120 0.001 0.000 0.290 165 V C 0.140 176.310 176.094 0.126 0.000 1.030 165 V CA -0.479 61.907 62.300 0.144 0.000 0.881 165 V CB 1.688 33.575 31.823 0.107 0.000 0.983 165 V HN 0.825 nan 8.190 nan 0.000 0.445 166 T N 4.325 118.945 114.554 0.110 0.000 2.812 166 T HA 0.572 4.923 4.350 0.001 0.000 0.282 166 T C -0.537 174.209 174.700 0.077 0.000 0.990 166 T CA -0.380 61.772 62.100 0.086 0.000 0.960 166 T CB 1.605 70.527 68.868 0.090 0.000 0.948 166 T HN 0.335 nan 8.240 nan 0.000 0.438 167 V N 3.293 123.239 119.914 0.054 0.000 2.409 167 V HA 0.561 4.682 4.120 0.001 0.000 0.291 167 V C -0.125 176.001 176.094 0.053 0.000 1.020 167 V CA -0.685 61.648 62.300 0.055 0.000 0.848 167 V CB 1.792 33.628 31.823 0.020 0.000 0.990 167 V HN 0.958 nan 8.190 nan 0.000 0.430 168 S N 6.010 121.765 115.700 0.091 0.000 2.482 168 S HA 0.907 5.378 4.470 0.001 0.000 0.303 168 S C -0.666 174.012 174.600 0.130 0.000 1.091 168 S CA -0.628 57.618 58.200 0.077 0.000 1.057 168 S CB 1.634 64.874 63.200 0.067 0.000 1.031 168 S HN 0.709 nan 8.310 nan 0.000 0.485 169 L N 0.046 121.327 121.223 0.096 0.000 2.469 169 L HA 0.955 5.296 4.340 0.001 0.000 0.256 169 L C -0.508 176.414 176.870 0.086 0.000 1.006 169 L CA -0.685 54.238 54.840 0.138 0.000 0.832 169 L CB 1.664 43.805 42.059 0.137 0.000 1.421 169 L HN 0.607 nan 8.230 nan 0.000 0.410 170 T N -1.162 113.455 114.554 0.105 0.000 2.863 170 T HA 0.943 5.294 4.350 0.001 0.000 0.285 170 T C -0.264 174.509 174.700 0.121 0.000 1.009 170 T CA 0.036 62.182 62.100 0.077 0.000 0.989 170 T CB 1.519 70.408 68.868 0.036 0.000 1.004 170 T HN 1.291 nan 8.240 nan 0.000 0.455 171 S N 1.283 117.075 115.700 0.154 0.000 2.638 171 S HA 0.588 5.059 4.470 0.001 0.000 0.274 171 S C -0.525 174.169 174.600 0.158 0.000 1.157 171 S CA -0.818 57.474 58.200 0.153 0.000 0.826 171 S CB 1.832 65.128 63.200 0.161 0.000 1.139 171 S HN 0.553 nan 8.310 nan 0.000 0.474 172 D N 1.147 121.617 120.400 0.117 0.000 2.355 172 D HA 0.352 4.992 4.640 0.001 0.000 0.233 172 D C 1.111 177.479 176.300 0.113 0.000 0.997 172 D CA 1.135 55.206 54.000 0.120 0.000 0.920 172 D CB -0.692 40.156 40.800 0.080 0.000 1.063 172 D HN 0.849 nan 8.370 nan 0.000 0.465 173 A N 1.137 123.972 122.820 0.025 0.000 2.425 173 A HA 0.174 4.495 4.320 0.001 0.000 0.242 173 A C 0.388 177.833 177.584 -0.232 0.000 1.077 173 A CA -0.238 51.738 52.037 -0.101 0.000 0.781 173 A CB -0.090 18.861 19.000 -0.081 0.000 1.020 173 A HN 0.213 nan 8.150 nan 0.000 0.494 174 E N 0.939 120.766 120.200 -0.623 0.000 2.376 174 E HA 0.349 4.700 4.350 0.001 0.000 0.266 174 E C -1.146 175.270 176.600 -0.307 0.000 1.009 174 E CA -0.362 55.557 56.400 -0.801 0.000 0.902 174 E CB 0.597 29.502 29.700 -1.327 0.000 0.972 174 E HN 0.240 nan 8.360 nan 0.000 0.439 175 V N 4.418 124.250 119.914 -0.137 0.000 2.409 175 V HA 0.404 4.525 4.120 0.001 0.000 0.291 175 V C 0.771 176.839 176.094 -0.044 0.000 1.020 175 V CA -0.322 61.947 62.300 -0.051 0.000 0.848 175 V CB 1.462 33.307 31.823 0.036 0.000 0.990 175 V HN 0.871 nan 8.190 nan 0.000 0.430 176 G N 3.401 112.153 108.800 -0.079 0.000 2.491 176 G HA2 0.292 4.253 3.960 0.001 0.000 0.238 176 G HA3 0.292 4.253 3.960 0.001 0.000 0.238 176 G C 0.940 175.772 174.900 -0.113 0.000 1.277 176 G CA -0.235 44.817 45.100 -0.081 0.000 0.851 176 G HN 0.726 nan 8.290 nan 0.000 0.573 177 I N 0.855 121.330 120.570 -0.159 0.000 2.179 177 I HA -0.168 4.003 4.170 0.001 0.000 0.242 177 I C 2.873 178.796 176.117 -0.323 0.000 1.088 177 I CA 1.590 62.708 61.300 -0.304 0.000 1.357 177 I CB -0.070 37.560 38.000 -0.617 0.000 1.051 177 I HN 0.700 nan 8.210 nan 0.000 0.409 178 E N 1.665 121.717 120.200 -0.247 0.000 2.153 178 E HA -0.268 4.082 4.350 0.001 0.000 0.194 178 E C 1.575 178.050 176.600 -0.209 0.000 0.988 178 E CA 1.476 57.770 56.400 -0.176 0.000 0.811 178 E CB -0.568 29.106 29.700 -0.043 0.000 0.746 178 E HN 0.595 nan 8.360 nan 0.000 0.466 179 E N 0.672 120.735 120.200 -0.228 0.000 2.072 179 E HA -0.089 4.261 4.350 0.001 0.000 0.191 179 E C 2.337 178.681 176.600 -0.427 0.000 0.985 179 E CA 1.363 57.549 56.400 -0.357 0.000 0.801 179 E CB 0.030 29.537 29.700 -0.323 0.000 0.750 179 E HN 0.134 nan 8.360 nan 0.000 0.452 180 V N 1.561 121.339 119.914 -0.226 0.000 2.427 180 V HA -0.227 3.894 4.120 0.001 0.000 0.248 180 V C 2.241 178.275 176.094 -0.101 0.000 1.051 180 V CA 1.323 63.570 62.300 -0.089 0.000 1.048 180 V CB -0.372 31.422 31.823 -0.048 0.000 0.666 180 V HN 0.252 nan 8.190 nan 0.000 0.456 181 I N 0.194 120.650 120.570 -0.189 0.000 2.208 181 I HA -0.247 3.923 4.170 0.001 0.000 0.245 181 I C 2.294 178.346 176.117 -0.108 0.000 1.097 181 I CA 1.597 62.784 61.300 -0.189 0.000 1.363 181 I CB -0.477 37.288 38.000 -0.392 0.000 1.051 181 I HN 0.328 nan 8.210 nan 0.000 0.413 182 D N 0.203 120.509 120.400 -0.157 0.000 2.097 182 D HA -0.192 4.449 4.640 0.001 0.000 0.195 182 D C 2.114 178.386 176.300 -0.047 0.000 0.989 182 D CA 1.441 55.366 54.000 -0.125 0.000 0.827 182 D CB -0.403 40.277 40.800 -0.200 0.000 0.966 182 D HN 0.271 nan 8.370 nan 0.000 0.456 183 Y N 0.875 121.138 120.300 -0.061 0.000 2.241 183 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 183 Y C 2.494 178.361 175.900 -0.055 0.000 1.166 183 Y CA 0.294 58.353 58.100 -0.069 0.000 1.203 183 Y CB -0.817 37.581 38.460 -0.103 0.000 0.977 183 Y HN -0.120 nan 8.280 nan 0.000 0.529 184 V N -0.700 119.281 119.914 0.112 0.000 2.426 184 V HA -0.151 3.969 4.120 0.001 0.000 0.242 184 V C 1.991 178.122 176.094 0.061 0.000 1.036 184 V CA 1.486 63.828 62.300 0.070 0.000 1.044 184 V CB -0.349 31.512 31.823 0.063 0.000 0.688 184 V HN 0.279 nan 8.190 nan 0.000 0.462 185 E N -0.056 120.177 120.200 0.055 0.000 2.150 185 E HA -0.168 4.183 4.350 0.001 0.000 0.193 185 E C 2.243 178.875 176.600 0.053 0.000 0.985 185 E CA 1.517 57.949 56.400 0.054 0.000 0.814 185 E CB -0.204 29.524 29.700 0.048 0.000 0.752 185 E HN 0.495 nan 8.360 nan 0.000 0.466 186 T N 1.254 115.840 114.554 0.054 0.000 2.699 186 T HA -0.164 4.187 4.350 0.001 0.000 0.268 186 T C 1.604 176.333 174.700 0.049 0.000 1.036 186 T CA 1.140 63.273 62.100 0.056 0.000 1.147 186 T CB -0.032 68.874 68.868 0.064 0.000 0.862 186 T HN 0.109 nan 8.240 nan 0.000 0.446 187 Q N -0.038 119.788 119.800 0.044 0.000 2.392 187 Q HA 0.378 4.718 4.340 0.001 0.000 0.203 187 Q C 0.819 176.834 176.000 0.025 0.000 0.917 187 Q CA -0.066 55.754 55.803 0.028 0.000 0.939 187 Q CB 0.005 28.754 28.738 0.018 0.000 1.063 187 Q HN 0.503 nan 8.270 nan 0.000 0.516 188 A N 0.414 123.255 122.820 0.035 0.000 2.351 188 A HA 0.273 4.594 4.320 0.001 0.000 0.257 188 A C 1.306 178.904 177.584 0.022 0.000 1.087 188 A CA -0.145 51.911 52.037 0.032 0.000 0.798 188 A CB 0.585 19.611 19.000 0.044 0.000 1.033 188 A HN 0.153 nan 8.150 nan 0.000 0.488 189 S N -0.785 114.919 115.700 0.007 0.000 2.372 189 S HA -0.136 4.335 4.470 0.001 0.000 0.227 189 S C 0.695 175.307 174.600 0.019 0.000 1.044 189 S CA 1.680 59.875 58.200 -0.008 0.000 1.050 189 S CB -0.428 62.755 63.200 -0.029 0.000 0.901 189 S HN 0.903 nan 8.310 nan 0.000 0.447 190 C N 0.306 119.630 119.300 0.041 0.000 3.307 190 C HA 0.431 4.892 4.460 0.001 0.000 0.333 190 C C -1.311 173.718 174.990 0.066 0.000 1.291 190 C CA -1.127 57.937 59.018 0.077 0.000 1.273 190 C CB 1.216 29.019 27.740 0.104 0.000 1.580 190 C HN 0.635 nan 8.230 nan 0.000 0.481 191 Q N 2.683 122.518 119.800 0.058 0.000 2.199 191 Q HA 0.769 5.109 4.340 0.001 0.000 0.232 191 Q C -1.037 174.877 176.000 -0.143 0.000 0.969 191 Q CA -0.657 55.112 55.803 -0.056 0.000 0.925 191 Q CB 1.003 29.664 28.738 -0.129 0.000 1.198 191 Q HN 0.667 nan 8.270 nan 0.000 0.494 192 L N 0.794 121.886 121.223 -0.219 0.000 2.360 192 L HA 0.501 4.841 4.340 0.001 0.000 0.271 192 L C -0.955 175.663 176.870 -0.420 0.000 1.057 192 L CA -0.853 53.884 54.840 -0.172 0.000 0.803 192 L CB 0.499 42.513 42.059 -0.075 0.000 1.207 192 L HN 0.638 nan 8.230 nan 0.000 0.445 193 Y N -0.948 119.383 120.300 0.052 0.000 2.524 193 Y HA 0.358 4.909 4.550 0.001 0.000 0.347 193 Y C 0.911 176.833 175.900 0.036 0.000 1.005 193 Y CA -0.703 57.426 58.100 0.050 0.000 1.025 193 Y CB 1.971 40.463 38.460 0.052 0.000 1.275 193 Y HN 0.598 nan 8.280 nan 0.000 0.460 194 G N 1.062 109.975 108.800 0.189 0.000 2.408 194 G HA2 -0.012 3.949 3.960 0.001 0.000 0.215 194 G HA3 -0.012 3.949 3.960 0.001 0.000 0.215 194 G C -0.190 174.775 174.900 0.107 0.000 1.156 194 G CA 0.367 45.538 45.100 0.118 0.000 0.793 194 G HN 0.463 nan 8.290 nan 0.000 0.535 195 L N 0.704 121.999 121.223 0.119 0.000 2.372 195 L HA 0.643 4.984 4.340 0.001 0.000 0.274 195 L C -1.508 175.384 176.870 0.037 0.000 0.988 195 L CA -0.676 54.203 54.840 0.065 0.000 0.833 195 L CB 1.780 43.865 42.059 0.043 0.000 1.236 195 L HN -0.059 nan 8.230 nan 0.000 0.410 196 L N 4.843 126.080 121.223 0.022 0.000 2.408 196 L HA 0.568 4.909 4.340 0.001 0.000 0.268 196 L C -0.627 176.235 176.870 -0.014 0.000 0.986 196 L CA -0.990 53.841 54.840 -0.016 0.000 0.820 196 L CB 1.975 44.042 42.059 0.012 0.000 1.303 196 L HN 0.459 nan 8.230 nan 0.000 0.411 197 K N 1.321 121.701 120.400 -0.033 0.000 2.148 197 K HA 0.422 4.743 4.320 0.001 0.000 0.239 197 K C 0.907 177.498 176.600 -0.014 0.000 1.018 197 K CA -0.653 55.620 56.287 -0.022 0.000 0.923 197 K CB 0.848 33.329 32.500 -0.031 0.000 1.117 197 K HN 0.415 nan 8.250 nan 0.000 0.477 198 R N 0.811 121.306 120.500 -0.008 0.000 2.112 198 R HA -0.176 4.165 4.340 0.001 0.000 0.242 198 R C -0.776 175.526 176.300 0.004 0.000 1.137 198 R CA 2.189 58.288 56.100 -0.001 0.000 0.944 198 R CB -1.046 29.252 30.300 -0.003 0.000 0.857 198 R HN 0.495 nan 8.270 nan 0.000 0.435 199 P HA -0.135 nan 4.420 nan 0.000 0.218 199 P C 0.196 177.509 177.300 0.022 0.000 1.149 199 P CA 1.359 64.463 63.100 0.007 0.000 0.817 199 P CB -0.020 31.672 31.700 -0.014 0.000 0.785 200 D N 0.295 120.685 120.400 -0.016 0.000 2.097 200 D HA -0.170 4.470 4.640 0.001 0.000 0.197 200 D C 2.072 178.407 176.300 0.058 0.000 0.984 200 D CA 1.154 55.135 54.000 -0.032 0.000 0.826 200 D CB -0.472 40.261 40.800 -0.111 0.000 0.973 200 D HN 0.360 nan 8.370 nan 0.000 0.460 201 E N 1.252 121.478 120.200 0.042 0.000 2.077 201 E HA -0.219 4.132 4.350 0.001 0.000 0.193 201 E C 2.020 178.661 176.600 0.069 0.000 0.989 201 E CA 1.161 57.597 56.400 0.061 0.000 0.800 201 E CB 0.057 29.780 29.700 0.038 0.000 0.746 201 E HN 0.096 nan 8.360 nan 0.000 0.452 202 K N -0.365 120.071 120.400 0.060 0.000 2.032 202 K HA -0.262 4.059 4.320 0.001 0.000 0.209 202 K C 2.205 178.850 176.600 0.074 0.000 1.048 202 K CA 1.678 57.994 56.287 0.049 0.000 0.927 202 K CB -0.474 32.050 32.500 0.039 0.000 0.712 202 K HN 0.267 nan 8.250 nan 0.000 0.441 203 Y N 0.833 121.129 120.300 -0.008 0.000 2.165 203 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 203 Y C 2.086 178.001 175.900 0.026 0.000 1.155 203 Y CA 1.684 59.785 58.100 0.002 0.000 1.164 203 Y CB -0.295 38.157 38.460 -0.014 0.000 0.978 203 Y HN -0.059 nan 8.280 nan 0.000 0.513 204 V N -0.627 119.400 119.914 0.189 0.000 2.379 204 V HA -0.253 3.868 4.120 0.001 0.000 0.245 204 V C 2.131 178.254 176.094 0.049 0.000 1.044 204 V CA 2.543 64.930 62.300 0.145 0.000 1.036 204 V CB -0.646 31.310 31.823 0.222 0.000 0.664 204 V HN 0.613 nan 8.190 nan 0.000 0.453 205 T N -0.086 114.492 114.554 0.041 0.000 2.652 205 T HA -0.239 4.112 4.350 0.001 0.000 0.267 205 T C 1.687 176.392 174.700 0.009 0.000 1.039 205 T CA 2.145 64.261 62.100 0.026 0.000 1.153 205 T CB -0.255 68.618 68.868 0.008 0.000 0.863 205 T HN 0.626 nan 8.240 nan 0.000 0.428 206 E N 0.565 120.738 120.200 -0.045 0.000 2.047 206 E HA -0.118 4.232 4.350 0.001 0.000 0.191 206 E C 2.280 178.846 176.600 -0.056 0.000 0.987 206 E CA 1.028 57.392 56.400 -0.061 0.000 0.799 206 E CB -0.114 29.523 29.700 -0.105 0.000 0.752 206 E HN 0.270 nan 8.360 nan 0.000 0.449 207 K N 1.482 121.770 120.400 -0.185 0.000 2.063 207 K HA -0.133 4.188 4.320 0.001 0.000 0.208 207 K C 1.872 178.435 176.600 -0.061 0.000 1.048 207 K CA 1.523 57.693 56.287 -0.195 0.000 0.928 207 K CB -0.322 31.956 32.500 -0.369 0.000 0.713 207 K HN 0.094 nan 8.250 nan 0.000 0.442 208 A N -0.401 122.410 122.820 -0.015 0.000 1.898 208 A HA -0.138 4.183 4.320 0.001 0.000 0.216 208 A C 2.197 179.786 177.584 0.009 0.000 1.181 208 A CA 1.472 53.512 52.037 0.006 0.000 0.620 208 A CB -1.025 17.993 19.000 0.029 0.000 0.819 208 A HN 0.542 nan 8.150 nan 0.000 0.442 209 Y N 0.935 121.192 120.300 -0.071 0.000 2.207 209 Y HA -0.206 4.345 4.550 0.001 0.000 0.287 209 Y C 2.096 177.951 175.900 -0.075 0.000 1.156 209 Y CA 2.283 60.341 58.100 -0.069 0.000 1.182 209 Y CB -0.086 38.342 38.460 -0.054 0.000 0.979 209 Y HN 0.480 nan 8.280 nan 0.000 0.521 210 E N -0.866 119.367 120.200 0.056 0.000 2.435 210 E HA -0.092 4.259 4.350 0.001 0.000 0.195 210 E C 0.267 176.824 176.600 -0.073 0.000 1.029 210 E CA 0.493 56.887 56.400 -0.010 0.000 0.865 210 E CB 0.045 29.750 29.700 0.008 0.000 0.833 210 E HN 0.203 nan 8.360 nan 0.000 0.510 211 N N 0.860 119.509 118.700 -0.085 0.000 2.757 211 N HA 0.151 4.892 4.740 0.001 0.000 0.296 211 N C -2.902 172.532 175.510 -0.126 0.000 1.874 211 N CA -2.268 50.729 53.050 -0.089 0.000 0.885 211 N CB 0.617 39.074 38.487 -0.051 0.000 1.242 211 N HN -0.180 nan 8.380 nan 0.000 0.488 212 P HA 0.189 nan 4.420 nan 0.000 0.271 212 P C -0.924 176.222 177.300 -0.257 0.000 1.216 212 P CA 0.167 63.111 63.100 -0.260 0.000 0.776 212 P CB 0.746 32.237 31.700 -0.349 0.000 0.881 213 K N 2.408 122.652 120.400 -0.261 0.000 2.553 213 K HA 0.369 4.690 4.320 0.001 0.000 0.250 213 K C -0.706 175.788 176.600 -0.176 0.000 0.953 213 K CA -0.610 55.555 56.287 -0.202 0.000 0.800 213 K CB 1.214 33.666 32.500 -0.080 0.000 1.243 213 K HN 0.208 nan 8.250 nan 0.000 0.435 214 F N 1.004 120.933 119.950 -0.034 0.000 2.485 214 F HA -0.023 4.505 4.527 0.001 0.000 0.327 214 F C 1.914 177.704 175.800 -0.016 0.000 1.203 214 F CA -0.160 57.828 58.000 -0.021 0.000 1.295 214 F CB 0.395 39.385 39.000 -0.016 0.000 1.191 214 F HN 0.269 nan 8.300 nan 0.000 0.588 215 V N 1.100 121.149 119.914 0.225 0.000 2.490 215 V HA -0.261 3.860 4.120 0.001 0.000 0.250 215 V C 1.759 177.892 176.094 0.066 0.000 1.061 215 V CA 2.103 64.463 62.300 0.100 0.000 1.064 215 V CB -0.408 31.453 31.823 0.063 0.000 0.670 215 V HN 0.771 nan 8.190 nan 0.000 0.461 216 E N 0.069 120.317 120.200 0.081 0.000 2.077 216 E HA -0.106 4.244 4.350 0.001 0.000 0.193 216 E C 1.012 177.644 176.600 0.053 0.000 0.989 216 E CA 1.103 57.523 56.400 0.033 0.000 0.800 216 E CB -0.191 29.507 29.700 -0.004 0.000 0.746 216 E HN 0.671 nan 8.360 nan 0.000 0.452 220 R N 1.342 121.842 120.500 0.000 0.000 2.083 220 R HA -0.110 4.230 4.340 0.001 0.000 0.237 220 R C 1.871 178.157 176.300 -0.023 0.000 1.137 220 R CA 2.558 58.656 56.100 -0.003 0.000 0.951 220 R CB -0.424 29.876 30.300 0.001 0.000 0.851 220 R HN 0.664 nan 8.270 nan 0.000 0.434 221 D N -0.245 120.141 120.400 -0.023 0.000 2.117 221 D HA -0.105 4.536 4.640 0.001 0.000 0.198 221 D C 1.944 178.199 176.300 -0.075 0.000 0.982 221 D CA 0.969 54.946 54.000 -0.038 0.000 0.828 221 D CB -0.190 40.598 40.800 -0.019 0.000 0.967 221 D HN 0.016 nan 8.370 nan 0.000 0.464 222 V N 1.353 121.222 119.914 -0.074 0.000 2.358 222 V HA -0.187 3.934 4.120 0.001 0.000 0.246 222 V C 2.509 178.449 176.094 -0.257 0.000 1.047 222 V CA 1.672 63.893 62.300 -0.131 0.000 1.035 222 V CB -0.775 30.998 31.823 -0.084 0.000 0.658 222 V HN 0.175 nan 8.190 nan 0.000 0.452 223 A N -0.173 122.532 122.820 -0.191 0.000 1.933 223 A HA -0.229 4.092 4.320 0.001 0.000 0.218 223 A C 2.393 179.820 177.584 -0.262 0.000 1.175 223 A CA 2.469 54.363 52.037 -0.238 0.000 0.628 223 A CB -0.967 18.091 19.000 0.097 0.000 0.814 223 A HN 0.502 nan 8.150 nan 0.000 0.444 224 T N 0.335 114.786 114.554 -0.173 0.000 2.720 224 T HA -0.133 4.218 4.350 0.001 0.000 0.268 224 T C 2.239 176.782 174.700 -0.261 0.000 1.037 224 T CA 1.800 63.800 62.100 -0.166 0.000 1.144 224 T CB -0.356 68.450 68.868 -0.103 0.000 0.864 224 T HN 0.537 nan 8.240 nan 0.000 0.444 225 S N 1.494 116.992 115.700 -0.337 0.000 2.368 225 S HA 0.030 4.501 4.470 0.001 0.000 0.225 225 S C 2.046 176.209 174.600 -0.728 0.000 1.030 225 S CA 0.911 58.807 58.200 -0.506 0.000 0.999 225 S CB -0.440 62.409 63.200 -0.585 0.000 0.844 225 S HN 0.379 nan 8.310 nan 0.000 0.459 226 L N 0.721 121.484 121.223 -0.767 0.000 2.109 226 L HA 0.043 4.384 4.340 0.001 0.000 0.207 226 L C 2.188 178.723 176.870 -0.558 0.000 1.086 226 L CA 0.836 55.187 54.840 -0.815 0.000 0.760 226 L CB -0.549 40.779 42.059 -1.219 0.000 0.910 226 L HN 0.252 nan 8.230 nan 0.000 0.437 227 I N 0.298 120.579 120.570 -0.482 0.000 2.286 227 I HA -0.293 3.877 4.170 0.001 0.000 0.248 227 I C 2.787 178.767 176.117 -0.228 0.000 1.115 227 I CA 1.168 62.249 61.300 -0.364 0.000 1.392 227 I CB -0.342 37.466 38.000 -0.321 0.000 1.065 227 I HN 0.215 nan 8.210 nan 0.000 0.418 228 A N -0.559 122.128 122.820 -0.222 0.000 1.898 228 A HA -0.193 4.128 4.320 0.001 0.000 0.216 228 A C 1.296 178.817 177.584 -0.106 0.000 1.181 228 A CA 0.916 52.869 52.037 -0.141 0.000 0.620 228 A CB -0.439 18.477 19.000 -0.139 0.000 0.819 228 A HN 0.345 nan 8.150 nan 0.000 0.442 229 D N 0.170 120.481 120.400 -0.148 0.000 2.382 229 D HA 0.053 4.694 4.640 0.001 0.000 0.259 229 D C 0.450 176.739 176.300 -0.019 0.000 1.224 229 D CA 0.031 53.996 54.000 -0.058 0.000 0.894 229 D CB 0.665 41.439 40.800 -0.043 0.000 1.127 229 D HN 0.070 nan 8.370 nan 0.000 0.487 230 K N 3.679 124.084 120.400 0.009 0.000 2.432 230 K HA -0.020 4.301 4.320 0.001 0.000 0.196 230 K C 1.738 178.362 176.600 0.040 0.000 1.038 230 K CA 0.310 56.613 56.287 0.026 0.000 0.986 230 K CB 0.206 32.720 32.500 0.023 0.000 0.782 230 K HN 0.453 nan 8.250 nan 0.000 0.485 231 R N 0.479 121.002 120.500 0.037 0.000 2.115 231 R HA 0.107 4.448 4.340 0.001 0.000 0.226 231 R C 0.819 177.162 176.300 0.071 0.000 1.100 231 R CA 0.469 56.595 56.100 0.043 0.000 0.980 231 R CB -0.135 30.182 30.300 0.028 0.000 0.875 231 R HN 0.083 nan 8.270 nan 0.000 0.445 232 I N 2.611 123.228 120.570 0.078 0.000 2.363 232 I HA -0.018 4.153 4.170 0.001 0.000 0.292 232 I C 1.091 177.311 176.117 0.172 0.000 1.075 232 I CA 0.101 61.473 61.300 0.120 0.000 1.333 232 I CB 1.151 39.205 38.000 0.089 0.000 1.415 232 I HN 0.094 nan 8.210 nan 0.000 0.502 233 K N 4.023 124.524 120.400 0.169 0.000 2.137 233 K HA 0.061 4.382 4.320 0.001 0.000 0.202 233 K C 0.674 177.403 176.600 0.215 0.000 1.052 233 K CA 0.598 56.986 56.287 0.169 0.000 0.961 233 K CB 0.110 32.670 32.500 0.099 0.000 0.741 233 K HN 0.695 nan 8.250 nan 0.000 0.452 234 S N 0.095 115.927 115.700 0.220 0.000 2.550 234 S HA 0.648 5.119 4.470 0.001 0.000 0.270 234 S C -1.015 173.748 174.600 0.273 0.000 1.145 234 S CA -1.065 57.245 58.200 0.184 0.000 0.852 234 S CB 1.337 64.566 63.200 0.050 0.000 1.119 234 S HN 0.241 nan 8.310 nan 0.000 0.465 235 F N -0.834 119.203 119.950 0.145 0.000 2.713 235 F HA 0.868 5.396 4.527 0.002 0.000 0.311 235 F C -2.209 173.650 175.800 0.099 0.000 1.141 235 F CA -1.144 56.911 58.000 0.091 0.000 0.939 235 F CB 0.939 39.968 39.000 0.048 0.000 1.325 235 F HN 0.518 nan 8.300 nan 0.000 0.453 236 V N 2.133 122.275 119.914 0.379 0.000 2.686 236 V HA 0.691 4.812 4.120 0.001 0.000 0.306 236 V C -1.137 175.162 176.094 0.342 0.000 1.065 236 V CA -0.810 61.673 62.300 0.305 0.000 0.894 236 V CB 1.730 33.668 31.823 0.192 0.000 1.004 236 V HN 0.824 nan 8.190 nan 0.000 0.424 237 V N 4.650 124.764 119.914 0.333 0.000 2.487 237 V HA 0.575 4.695 4.120 0.001 0.000 0.298 237 V C -0.280 175.909 176.094 0.159 0.000 1.028 237 V CA -0.575 61.845 62.300 0.200 0.000 0.860 237 V CB 1.755 33.666 31.823 0.147 0.000 0.991 237 V HN 1.027 nan 8.190 nan 0.000 0.427 238 E N 2.703 122.972 120.200 0.114 0.000 2.256 238 E HA 0.749 5.100 4.350 0.001 0.000 0.267 238 E C -0.995 175.631 176.600 0.044 0.000 0.892 238 E CA -0.777 55.652 56.400 0.048 0.000 0.775 238 E CB 2.454 32.214 29.700 0.101 0.000 1.207 238 E HN 0.425 nan 8.360 nan 0.000 0.420 239 S N 1.108 116.791 115.700 -0.029 0.000 2.532 239 S HA 0.249 4.720 4.470 0.001 0.000 0.299 239 S C -1.220 173.408 174.600 0.047 0.000 1.105 239 S CA -0.695 57.522 58.200 0.029 0.000 1.018 239 S CB 1.319 64.528 63.200 0.015 0.000 1.021 239 S HN 0.588 nan 8.310 nan 0.000 0.483 240 E N 3.682 123.919 120.200 0.062 0.000 2.191 240 E HA 0.311 4.662 4.350 0.001 0.000 0.263 240 E C -1.031 175.391 176.600 -0.297 0.000 0.881 240 E CA -0.485 55.877 56.400 -0.063 0.000 0.757 240 E CB 0.818 30.440 29.700 -0.129 0.000 1.147 240 E HN 0.686 nan 8.360 nan 0.000 0.414 241 N N 4.881 123.434 118.700 -0.246 0.000 2.457 241 N HA 0.172 4.913 4.740 0.001 0.000 0.250 241 N C -0.949 174.405 175.510 -0.260 0.000 0.982 241 N CA -0.412 52.530 53.050 -0.181 0.000 0.941 241 N CB 0.564 39.049 38.487 -0.003 0.000 1.120 241 N HN 0.406 nan 8.380 nan 0.000 0.505 242 F N 2.318 122.257 119.950 -0.019 0.000 2.651 242 F HA 0.039 4.567 4.527 0.001 0.000 0.369 242 F C 1.038 176.830 175.800 -0.013 0.000 1.187 242 F CA -0.673 57.310 58.000 -0.029 0.000 1.335 242 F CB -0.671 38.286 39.000 -0.071 0.000 1.707 242 F HN 0.367 nan 8.300 nan 0.000 0.637 243 E N -0.984 119.267 120.200 0.084 0.000 2.608 243 E HA -0.076 4.275 4.350 0.001 0.000 0.259 243 E C 0.943 177.533 176.600 -0.016 0.000 0.951 243 E CA 0.523 56.962 56.400 0.065 0.000 0.945 243 E CB 0.541 30.268 29.700 0.045 0.000 0.916 243 E HN 0.453 nan 8.360 nan 0.000 0.477 244 S N 3.007 118.693 115.700 -0.023 0.000 2.650 244 S HA -0.025 4.446 4.470 0.001 0.000 0.219 244 S C 1.430 175.924 174.600 -0.176 0.000 0.960 244 S CA 0.312 58.485 58.200 -0.044 0.000 0.925 244 S CB -0.641 62.584 63.200 0.042 0.000 0.775 244 S HN 0.706 nan 8.310 nan 0.000 0.525 245 I N -2.826 117.514 120.570 -0.382 0.000 4.139 245 I HA 0.514 4.684 4.170 0.001 0.000 0.335 245 I C 0.119 175.926 176.117 -0.517 0.000 1.327 245 I CA -0.633 60.378 61.300 -0.482 0.000 1.112 245 I CB -0.051 37.527 38.000 -0.704 0.000 1.058 245 I HN 0.106 nan 8.210 nan 0.000 0.396 246 H N 0.151 119.103 119.070 -0.197 0.000 2.855 246 H HA 0.404 4.961 4.556 0.001 0.000 0.363 246 H C -0.513 174.724 175.328 -0.151 0.000 1.185 246 H CA -0.749 55.172 56.048 -0.211 0.000 1.174 246 H CB 1.198 30.649 29.762 -0.518 0.000 1.857 246 H HN -0.112 nan 8.280 nan 0.000 0.565 247 N N 0.146 118.905 118.700 0.098 0.000 2.376 247 N HA 0.063 4.804 4.740 0.001 0.000 0.249 247 N C -1.281 174.324 175.510 0.159 0.000 1.140 247 N CA -0.174 52.938 53.050 0.104 0.000 0.870 247 N CB -0.214 38.339 38.487 0.110 0.000 1.124 247 N HN 0.608 nan 8.380 nan 0.000 0.505 248 H N -4.258 114.873 119.070 0.102 0.000 2.943 248 H HA 0.714 5.271 4.556 0.001 0.000 0.323 248 H C -0.937 174.427 175.328 0.061 0.000 1.296 248 H CA -1.045 55.039 56.048 0.060 0.000 1.155 248 H CB 0.677 30.439 29.762 0.001 0.000 1.882 248 H HN -0.220 nan 8.280 nan 0.000 0.553 249 S N -0.310 115.453 115.700 0.105 0.000 2.501 249 S HA 0.707 5.178 4.470 0.001 0.000 0.301 249 S C -0.316 174.328 174.600 0.072 0.000 1.096 249 S CA -0.434 57.746 58.200 -0.033 0.000 1.063 249 S CB 1.513 64.579 63.200 -0.224 0.000 1.042 249 S HN 0.894 nan 8.310 nan 0.000 0.494 250 A N 1.998 124.844 122.820 0.043 0.000 2.340 250 A HA 0.673 4.994 4.320 0.001 0.000 0.268 250 A C -1.038 176.626 177.584 0.133 0.000 1.100 250 A CA -0.108 51.991 52.037 0.103 0.000 0.803 250 A CB 0.117 19.175 19.000 0.096 0.000 1.043 250 A HN 0.807 nan 8.150 nan 0.000 0.488 251 Y N 0.213 120.511 120.300 -0.003 0.000 2.482 251 Y HA 0.556 5.107 4.550 0.002 0.000 0.334 251 Y C -0.498 175.427 175.900 0.043 0.000 1.091 251 Y CA -0.185 57.915 58.100 -0.000 0.000 1.027 251 Y CB 1.479 39.936 38.460 -0.005 0.000 1.306 251 Y HN 1.145 nan 8.280 nan 0.000 0.446 252 A N 4.687 127.150 122.820 -0.595 0.000 2.572 252 A HA 0.816 5.137 4.320 0.001 0.000 0.295 252 A C -2.358 174.972 177.584 -0.423 0.000 1.072 252 A CA -0.474 51.308 52.037 -0.426 0.000 0.691 252 A CB 1.499 20.396 19.000 -0.172 0.000 1.291 252 A HN 1.286 nan 8.150 nan 0.000 0.404 253 Y N -0.816 119.260 120.300 -0.373 0.000 2.581 253 Y HA 0.825 5.376 4.550 0.001 0.000 0.337 253 Y C -1.773 174.077 175.900 -0.084 0.000 1.108 253 Y CA -1.478 56.494 58.100 -0.212 0.000 1.033 253 Y CB 1.009 39.350 38.460 -0.199 0.000 1.318 253 Y HN 0.605 nan 8.280 nan 0.000 0.459 254 I N 3.101 123.623 120.570 -0.079 0.000 2.498 254 I HA 0.787 4.958 4.170 0.001 0.000 0.290 254 I C -0.745 175.358 176.117 -0.023 0.000 1.032 254 I CA -1.224 60.002 61.300 -0.124 0.000 1.073 254 I CB 2.067 40.089 38.000 0.037 0.000 1.251 254 I HN 0.954 nan 8.210 nan 0.000 0.426 255 A N 6.024 128.762 122.820 -0.136 0.000 2.350 255 A HA 0.741 5.061 4.320 0.001 0.000 0.324 255 A C -1.754 175.668 177.584 -0.270 0.000 1.118 255 A CA -0.385 51.569 52.037 -0.140 0.000 0.783 255 A CB 1.215 20.193 19.000 -0.037 0.000 1.236 255 A HN 0.673 nan 8.150 nan 0.000 0.457 256 Y N 2.747 122.634 120.300 -0.689 0.000 2.492 256 Y HA 0.589 5.140 4.550 0.002 0.000 0.346 256 Y C -2.734 172.890 175.900 -0.459 0.000 0.997 256 Y CA -1.948 55.741 58.100 -0.685 0.000 1.025 256 Y CB 2.143 39.851 38.460 -1.252 0.000 1.263 256 Y HN 0.556 nan 8.280 nan 0.000 0.454 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.494 63.100 -1.010 0.000 0.800 257 P CB 0.000 31.298 31.700 -0.670 0.000 0.726