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 1yox_1_D DATA FIRST_RESID 2 DATA SEQUENCE ASHELDYRIL GESXQTVEIE LDPGETVIAE AGAXNYXTGD IRFTARXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXTHFTNE GQGKQHVAFA APYPGSVVAV DATA SEQUENCE DLDDVGGRLF CQKDSFLCAA YGTRVGIAFT KRLGAGFFGG EGFILQKLEG DATA SEQUENCE DGLVFVHAGG TLIRRQLNGE TLRVDTGCLV AFTDGIDYDV QLAGGLKSXL DATA SEQUENCE FGGEGLLLTT LKGSGTVWLQ SLPFSRLAGR IYDATF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.049 52.037 0.021 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 S N 1.322 117.041 115.700 0.033 0.000 2.601 3 S HA 0.489 4.959 4.470 0.000 0.000 0.271 3 S C 0.028 174.755 174.600 0.211 0.000 1.305 3 S CA -0.409 57.820 58.200 0.048 0.000 1.022 3 S CB 0.079 63.273 63.200 -0.011 0.000 0.940 3 S HN 0.655 nan 8.310 nan 0.000 0.525 4 H N 1.918 121.053 119.070 0.107 0.000 3.038 4 H HA 0.055 4.611 4.556 0.000 0.000 0.338 4 H C 0.269 175.648 175.328 0.085 0.000 1.041 4 H CA 0.302 56.417 56.048 0.112 0.000 1.394 4 H CB 0.021 29.874 29.762 0.152 0.000 1.357 4 H HN 0.545 nan 8.280 nan 0.000 0.600 5 E N 3.133 123.444 120.200 0.184 0.000 2.014 5 E HA 0.244 4.594 4.350 0.000 0.000 0.275 5 E C -0.100 176.585 176.600 0.141 0.000 0.997 5 E CA -0.321 56.157 56.400 0.130 0.000 0.804 5 E CB 0.774 30.525 29.700 0.084 0.000 1.090 5 E HN 0.298 nan 8.360 nan 0.000 0.401 6 L N 2.457 123.787 121.223 0.178 0.000 2.375 6 L HA 0.443 4.783 4.340 0.000 0.000 0.268 6 L C 0.316 177.330 176.870 0.241 0.000 1.058 6 L CA -0.654 54.311 54.840 0.208 0.000 0.803 6 L CB 0.942 43.154 42.059 0.255 0.000 1.212 6 L HN 0.427 nan 8.230 nan 0.000 0.451 7 D N -0.133 120.394 120.400 0.213 0.000 2.374 7 D HA 0.609 5.249 4.640 0.000 0.000 0.239 7 D C -1.374 175.098 176.300 0.287 0.000 0.991 7 D CA 0.038 54.162 54.000 0.207 0.000 0.960 7 D CB 2.686 43.529 40.800 0.073 0.000 1.284 7 D HN 0.410 nan 8.370 nan 0.000 0.512 8 Y N -2.205 118.156 120.300 0.102 0.000 2.641 8 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 8 Y C -1.447 174.491 175.900 0.064 0.000 1.174 8 Y CA -1.323 56.812 58.100 0.059 0.000 1.057 8 Y CB 1.160 39.638 38.460 0.030 0.000 1.322 8 Y HN 0.289 nan 8.280 nan 0.000 0.457 9 R N 2.151 122.717 120.500 0.110 0.000 2.686 9 R HA 0.798 5.138 4.340 0.000 0.000 0.286 9 R C -1.888 174.517 176.300 0.175 0.000 0.969 9 R CA -0.901 55.235 56.100 0.060 0.000 0.898 9 R CB 2.380 32.680 30.300 -0.000 0.000 1.183 9 R HN 0.775 nan 8.270 nan 0.000 0.456 10 I N 3.905 124.588 120.570 0.189 0.000 2.304 10 I HA 0.232 4.402 4.170 0.000 0.000 0.291 10 I C -0.154 176.009 176.117 0.076 0.000 1.018 10 I CA -0.674 60.711 61.300 0.143 0.000 1.260 10 I CB 1.274 39.383 38.000 0.181 0.000 1.390 10 I HN 0.367 nan 8.210 nan 0.000 0.475 11 L N 6.309 127.562 121.223 0.050 0.000 2.334 11 L HA 0.847 5.187 4.340 0.000 0.000 0.277 11 L C 0.665 177.556 176.870 0.035 0.000 1.075 11 L CA -0.558 54.305 54.840 0.037 0.000 0.804 11 L CB 1.095 43.175 42.059 0.037 0.000 1.174 11 L HN 0.837 nan 8.230 nan 0.000 0.438 12 G N 1.648 110.466 108.800 0.030 0.000 2.662 12 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 12 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 12 G C -0.038 174.880 174.900 0.029 0.000 1.271 12 G CA -0.590 44.527 45.100 0.028 0.000 0.816 12 G HN 0.574 nan 8.290 nan 0.000 0.608 13 E N 0.008 120.224 120.200 0.027 0.000 2.052 13 E HA 0.198 4.548 4.350 0.000 0.000 0.192 13 E C 1.681 178.298 176.600 0.028 0.000 0.958 13 E CA 1.203 57.619 56.400 0.027 0.000 0.835 13 E CB -0.347 29.367 29.700 0.024 0.000 0.811 13 E HN 0.437 nan 8.360 nan 0.000 0.462 17 T N 0.538 115.101 114.554 0.016 0.000 2.893 17 T HA 0.506 4.856 4.350 0.000 0.000 0.293 17 T C -1.396 173.280 174.700 -0.039 0.000 1.027 17 T CA -0.568 61.517 62.100 -0.025 0.000 0.988 17 T CB 1.985 70.830 68.868 -0.038 0.000 1.043 17 T HN 0.325 nan 8.240 nan 0.000 0.461 18 V N 2.565 122.425 119.914 -0.090 0.000 2.407 18 V HA 0.450 4.570 4.120 0.000 0.000 0.278 18 V C -0.099 175.887 176.094 -0.180 0.000 1.037 18 V CA -0.506 61.717 62.300 -0.129 0.000 0.900 18 V CB 1.185 32.835 31.823 -0.287 0.000 0.983 18 V HN 0.908 nan 8.190 nan 0.000 0.459 19 E N 6.857 126.993 120.200 -0.107 0.000 2.109 19 E HA 0.318 4.668 4.350 0.000 0.000 0.278 19 E C -0.932 175.652 176.600 -0.027 0.000 0.954 19 E CA -0.739 55.588 56.400 -0.122 0.000 0.779 19 E CB 1.028 30.709 29.700 -0.031 0.000 1.093 19 E HN 0.580 nan 8.360 nan 0.000 0.401 20 I N 3.864 124.387 120.570 -0.078 0.000 2.365 20 I HA 0.155 4.325 4.170 0.000 0.000 0.291 20 I C 0.371 176.524 176.117 0.059 0.000 1.004 20 I CA -0.131 61.169 61.300 0.001 0.000 1.311 20 I CB 1.135 39.142 38.000 0.011 0.000 1.401 20 I HN 0.644 nan 8.210 nan 0.000 0.491 21 E N 7.030 127.276 120.200 0.077 0.000 2.081 21 E HA 0.471 4.821 4.350 0.000 0.000 0.276 21 E C -1.342 175.219 176.600 -0.064 0.000 0.950 21 E CA -0.519 55.830 56.400 -0.085 0.000 0.776 21 E CB 0.880 30.577 29.700 -0.004 0.000 1.094 21 E HN 0.469 nan 8.360 nan 0.000 0.402 22 L N 4.222 125.376 121.223 -0.114 0.000 2.307 22 L HA 0.427 4.767 4.340 0.000 0.000 0.284 22 L C 0.058 176.891 176.870 -0.061 0.000 1.023 22 L CA -1.010 53.812 54.840 -0.030 0.000 0.810 22 L CB 1.370 43.446 42.059 0.028 0.000 1.231 22 L HN 0.493 nan 8.230 nan 0.000 0.423 23 D N 2.800 123.182 120.400 -0.030 0.000 2.340 23 D HA 0.287 4.927 4.640 0.000 0.000 0.251 23 D C -2.364 173.917 176.300 -0.032 0.000 1.080 23 D CA -1.412 52.566 54.000 -0.037 0.000 0.971 23 D CB 1.081 41.862 40.800 -0.031 0.000 1.137 23 D HN 0.178 nan 8.370 nan 0.000 0.475 24 P HA 0.027 nan 4.420 nan 0.000 0.260 24 P C 0.714 177.990 177.300 -0.039 0.000 1.172 24 P CA 0.912 63.996 63.100 -0.026 0.000 0.760 24 P CB 0.222 31.908 31.700 -0.024 0.000 0.773 25 G N 1.950 110.735 108.800 -0.026 0.000 2.166 25 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 25 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 25 G C 0.061 174.927 174.900 -0.057 0.000 0.986 25 G CA -0.117 44.962 45.100 -0.035 0.000 0.683 25 G HN 0.551 nan 8.290 nan 0.000 0.527 26 E N 0.291 120.476 120.200 -0.026 0.000 2.301 26 E HA 0.532 4.882 4.350 0.000 0.000 0.275 26 E C 0.321 177.067 176.600 0.245 0.000 1.030 26 E CA 0.339 56.773 56.400 0.056 0.000 0.852 26 E CB 1.182 30.904 29.700 0.037 0.000 1.060 26 E HN 0.223 nan 8.360 nan 0.000 0.401 27 T N 0.690 115.553 114.554 0.514 0.000 2.876 27 T HA 0.472 4.822 4.350 0.000 0.000 0.289 27 T C -1.438 173.394 174.700 0.221 0.000 1.014 27 T CA -0.734 61.520 62.100 0.257 0.000 0.986 27 T CB 1.562 70.462 68.868 0.053 0.000 1.021 27 T HN 0.204 nan 8.240 nan 0.000 0.458 28 V N 6.667 126.701 119.914 0.200 0.000 2.604 28 V HA 0.731 4.851 4.120 0.000 0.000 0.305 28 V C -0.295 175.854 176.094 0.092 0.000 1.043 28 V CA -1.186 61.192 62.300 0.129 0.000 0.888 28 V CB 1.304 33.200 31.823 0.123 0.000 0.995 28 V HN 0.957 nan 8.190 nan 0.000 0.429 29 I N 4.663 125.206 120.570 -0.046 0.000 2.437 29 I HA 0.992 5.162 4.170 0.000 0.000 0.298 29 I C -0.278 175.788 176.117 -0.086 0.000 0.984 29 I CA -0.321 60.932 61.300 -0.079 0.000 1.214 29 I CB 1.707 39.572 38.000 -0.225 0.000 1.365 29 I HN 0.802 nan 8.210 nan 0.000 0.469 30 A N 4.106 126.934 122.820 0.014 0.000 2.612 30 A HA 0.501 4.821 4.320 0.000 0.000 0.293 30 A C -0.939 176.720 177.584 0.125 0.000 1.075 30 A CA -0.761 51.222 52.037 -0.090 0.000 0.680 30 A CB 1.424 20.012 19.000 -0.685 0.000 1.279 30 A HN 0.742 nan 8.150 nan 0.000 0.411 31 E N 0.979 121.249 120.200 0.117 0.000 2.392 31 E HA 0.330 4.680 4.350 0.000 0.000 0.264 31 E C 1.621 178.293 176.600 0.119 0.000 1.024 31 E CA 0.613 57.079 56.400 0.111 0.000 0.903 31 E CB 1.239 30.994 29.700 0.091 0.000 0.963 31 E HN 0.881 nan 8.360 nan 0.000 0.432 32 A N 3.926 126.811 122.820 0.109 0.000 1.883 32 A HA -0.288 4.032 4.320 0.000 0.000 0.232 32 A C 1.805 179.446 177.584 0.094 0.000 1.671 32 A CA 2.666 54.760 52.037 0.095 0.000 0.748 32 A CB -1.181 17.851 19.000 0.053 0.000 0.850 32 A HN 0.702 nan 8.150 nan 0.000 0.488 33 G N -1.526 107.308 108.800 0.057 0.000 3.233 33 G HA2 0.475 4.435 3.960 0.000 0.000 0.227 33 G HA3 0.475 4.435 3.960 0.000 0.000 0.227 33 G C 0.542 175.453 174.900 0.018 0.000 1.175 33 G CA 0.925 46.044 45.100 0.032 0.000 0.781 33 G HN 0.943 nan 8.290 nan 0.000 0.542 40 G N -0.007 108.840 108.800 0.078 0.000 2.440 40 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 40 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 40 G C 0.630 175.563 174.900 0.055 0.000 1.154 40 G CA 1.160 46.296 45.100 0.059 0.000 0.767 40 G HN 0.791 nan 8.290 nan 0.000 0.552 41 D N 0.112 120.543 120.400 0.053 0.000 2.363 41 D HA 0.149 4.789 4.640 0.000 0.000 0.214 41 D C 0.740 177.074 176.300 0.057 0.000 1.093 41 D CA -0.322 53.702 54.000 0.041 0.000 0.837 41 D CB 0.437 41.252 40.800 0.026 0.000 0.948 41 D HN 0.144 nan 8.370 nan 0.000 0.507 42 I N 1.994 122.620 120.570 0.094 0.000 2.556 42 I HA 0.087 4.257 4.170 0.000 0.000 0.284 42 I C 0.876 177.083 176.117 0.151 0.000 1.114 42 I CA 0.174 61.563 61.300 0.148 0.000 1.418 42 I CB 0.226 38.349 38.000 0.205 0.000 1.394 42 I HN -0.249 nan 8.210 nan 0.000 0.552 43 R N 6.142 126.718 120.500 0.126 0.000 2.888 43 R HA 0.705 5.045 4.340 0.000 0.000 0.266 43 R C -0.863 175.475 176.300 0.065 0.000 1.020 43 R CA -0.715 55.391 56.100 0.009 0.000 0.963 43 R CB 2.322 32.566 30.300 -0.092 0.000 1.197 43 R HN 0.512 nan 8.270 nan 0.000 0.481 44 F N -1.849 118.038 119.950 -0.104 0.000 2.626 44 F HA 0.740 5.267 4.527 0.000 0.000 0.311 44 F C -0.651 175.028 175.800 -0.202 0.000 1.088 44 F CA -0.993 56.841 58.000 -0.276 0.000 0.949 44 F CB 1.987 40.574 39.000 -0.688 0.000 1.322 44 F HN 0.440 nan 8.300 nan 0.000 0.461 45 T N -1.387 113.169 114.554 0.003 0.000 2.921 45 T HA 0.648 4.998 4.350 0.000 0.000 0.297 45 T C 0.212 174.917 174.700 0.008 0.000 1.013 45 T CA -0.277 61.812 62.100 -0.019 0.000 0.990 45 T CB 1.554 70.369 68.868 -0.088 0.000 1.023 45 T HN 1.166 nan 8.240 nan 0.000 0.447 46 A N 2.613 125.453 122.820 0.033 0.000 2.168 46 A HA 0.325 4.645 4.320 0.000 0.000 0.215 46 A C 1.139 178.710 177.584 -0.022 0.000 1.152 46 A CA 0.910 52.961 52.037 0.023 0.000 0.716 46 A CB -0.958 18.065 19.000 0.038 0.000 0.794 46 A HN 1.428 nan 8.150 nan 0.000 0.465 77 H N 2.901 121.926 119.070 -0.076 0.000 2.519 77 H HA 0.628 5.184 4.556 0.000 0.000 0.316 77 H C -0.730 174.553 175.328 -0.075 0.000 1.065 77 H CA -0.682 55.381 56.048 0.026 0.000 1.264 77 H CB 0.430 30.202 29.762 0.015 0.000 1.413 77 H HN 0.429 nan 8.280 nan 0.000 0.465 78 F N 1.557 121.645 119.950 0.231 0.000 2.402 78 F HA 0.372 4.899 4.527 0.000 0.000 0.355 78 F C 0.637 176.537 175.800 0.168 0.000 1.123 78 F CA -0.652 57.493 58.000 0.243 0.000 1.021 78 F CB 1.680 40.842 39.000 0.270 0.000 1.160 78 F HN 0.377 nan 8.300 nan 0.000 0.451 79 T N 1.815 116.523 114.554 0.258 0.000 2.876 79 T HA 0.309 4.659 4.350 0.000 0.000 0.289 79 T C -0.627 174.146 174.700 0.121 0.000 1.014 79 T CA -0.952 61.245 62.100 0.161 0.000 0.986 79 T CB 1.157 70.076 68.868 0.086 0.000 1.021 79 T HN 0.663 nan 8.240 nan 0.000 0.458 80 N N 2.957 121.710 118.700 0.089 0.000 2.416 80 N HA 0.040 4.780 4.740 0.000 0.000 0.271 80 N C 0.598 176.125 175.510 0.028 0.000 1.245 80 N CA -0.345 52.734 53.050 0.049 0.000 0.940 80 N CB 0.387 38.886 38.487 0.019 0.000 1.175 80 N HN 0.503 nan 8.380 nan 0.000 0.483 81 E N 2.376 122.590 120.200 0.025 0.000 2.444 81 E HA 0.137 4.487 4.350 0.000 0.000 0.191 81 E C 0.610 177.210 176.600 0.000 0.000 1.041 81 E CA -0.110 56.293 56.400 0.005 0.000 0.883 81 E CB 0.929 30.627 29.700 -0.004 0.000 1.024 81 E HN 0.754 nan 8.360 nan 0.000 0.470 82 G N 0.722 109.524 108.800 0.004 0.000 3.259 82 G HA2 0.388 4.348 3.960 0.000 0.000 0.178 82 G HA3 0.388 4.348 3.960 0.000 0.000 0.178 82 G C -0.669 174.230 174.900 -0.002 0.000 1.129 82 G CA -0.465 44.636 45.100 0.002 0.000 0.816 82 G HN 0.113 nan 8.290 nan 0.000 0.634 83 Q N -1.465 118.335 119.800 -0.000 0.000 2.359 83 Q HA 0.656 4.996 4.340 0.000 0.000 0.275 83 Q C 0.198 176.196 176.000 -0.003 0.000 1.082 83 Q CA -0.365 55.436 55.803 -0.003 0.000 0.849 83 Q CB 1.981 30.718 28.738 -0.002 0.000 1.377 83 Q HN 1.996 nan 8.270 nan 0.000 0.452 84 G N 0.855 109.651 108.800 -0.007 0.000 2.725 84 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 84 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 84 G C -1.168 173.715 174.900 -0.029 0.000 1.357 84 G CA -0.566 44.529 45.100 -0.008 0.000 0.866 84 G HN 0.672 nan 8.290 nan 0.000 0.548 85 K N 1.138 121.517 120.400 -0.035 0.000 2.383 85 K HA 0.339 4.659 4.320 0.000 0.000 0.286 85 K C 0.233 176.730 176.600 -0.172 0.000 1.051 85 K CA 0.140 56.359 56.287 -0.114 0.000 0.974 85 K CB 0.592 33.058 32.500 -0.057 0.000 0.968 85 K HN 0.428 nan 8.250 nan 0.000 0.475 86 Q N 2.126 121.762 119.800 -0.273 0.000 2.413 86 Q HA 0.355 4.695 4.340 0.000 0.000 0.276 86 Q C -0.660 175.096 176.000 -0.407 0.000 1.099 86 Q CA -0.664 55.019 55.803 -0.201 0.000 0.814 86 Q CB 2.390 31.102 28.738 -0.043 0.000 1.379 86 Q HN 0.601 nan 8.270 nan 0.000 0.436 87 H N 0.248 119.341 119.070 0.037 0.000 2.538 87 H HA 0.565 5.121 4.556 0.000 0.000 0.353 87 H C -0.607 174.679 175.328 -0.069 0.000 1.109 87 H CA -0.623 55.428 56.048 0.005 0.000 1.192 87 H CB 2.052 31.844 29.762 0.049 0.000 1.555 87 H HN 0.269 nan 8.280 nan 0.000 0.518 88 V N 0.490 120.328 119.914 -0.127 0.000 2.540 88 V HA 0.737 4.858 4.120 0.000 0.000 0.302 88 V C 0.165 175.746 176.094 -0.855 0.000 1.035 88 V CA -1.064 60.936 62.300 -0.500 0.000 0.873 88 V CB 1.374 32.835 31.823 -0.604 0.000 0.992 88 V HN 0.905 nan 8.190 nan 0.000 0.428 89 A N 4.075 126.136 122.820 -1.264 0.000 2.324 89 A HA 0.969 5.289 4.320 0.000 0.000 0.330 89 A C -1.142 175.665 177.584 -1.294 0.000 1.165 89 A CA -0.414 50.900 52.037 -1.205 0.000 0.813 89 A CB 0.837 18.966 19.000 -1.451 0.000 1.197 89 A HN 0.731 nan 8.150 nan 0.000 0.484 90 F N 0.681 120.355 119.950 -0.461 0.000 2.556 90 F HA 0.719 5.247 4.527 0.000 0.000 0.314 90 F C 0.404 176.025 175.800 -0.299 0.000 1.106 90 F CA -0.319 57.447 58.000 -0.390 0.000 0.911 90 F CB 2.586 41.336 39.000 -0.416 0.000 1.190 90 F HN 0.783 nan 8.300 nan 0.000 0.448 91 A N 1.341 124.111 122.820 -0.083 0.000 2.539 91 A HA 0.898 5.218 4.320 0.000 0.000 0.296 91 A C -1.082 176.361 177.584 -0.236 0.000 1.073 91 A CA -0.714 51.239 52.037 -0.141 0.000 0.700 91 A CB 1.155 20.086 19.000 -0.115 0.000 1.296 91 A HN 1.037 nan 8.150 nan 0.000 0.405 92 A N 1.429 123.971 122.820 -0.464 0.000 2.332 92 A HA 0.655 4.975 4.320 0.000 0.000 0.258 92 A C -1.796 175.473 177.584 -0.525 0.000 1.087 92 A CA -1.213 50.402 52.037 -0.703 0.000 0.802 92 A CB -0.349 17.675 19.000 -1.627 0.000 1.042 92 A HN 0.534 nan 8.150 nan 0.000 0.489 93 P HA 0.151 nan 4.420 nan 0.000 0.256 93 P C -0.957 176.395 177.300 0.086 0.000 1.335 93 P CA 0.784 63.810 63.100 -0.122 0.000 0.808 93 P CB -0.628 31.004 31.700 -0.112 0.000 1.305 94 Y N -3.934 116.291 120.300 -0.125 0.000 2.625 94 Y HA 0.745 5.295 4.550 0.000 0.000 0.338 94 Y C -3.014 173.005 175.900 0.198 0.000 1.123 94 Y CA -3.776 54.397 58.100 0.123 0.000 1.046 94 Y CB -0.235 38.426 38.460 0.336 0.000 1.299 94 Y HN -0.383 nan 8.280 nan 0.000 0.464 95 P HA 0.412 nan 4.420 nan 0.000 0.267 95 P C 0.041 177.498 177.300 0.262 0.000 1.209 95 P CA 0.770 64.024 63.100 0.257 0.000 0.763 95 P CB 0.822 32.650 31.700 0.215 0.000 0.816 96 G N 1.282 110.172 108.800 0.150 0.000 2.323 96 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 96 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 96 G C -1.255 173.530 174.900 -0.192 0.000 1.278 96 G CA -0.353 44.685 45.100 -0.104 0.000 0.860 96 G HN 0.565 nan 8.290 nan 0.000 0.504 97 S N -1.440 114.079 115.700 -0.301 0.000 2.638 97 S HA 0.811 5.281 4.470 0.000 0.000 0.298 97 S C -0.535 173.958 174.600 -0.178 0.000 1.111 97 S CA -0.686 57.422 58.200 -0.153 0.000 1.027 97 S CB 1.926 65.090 63.200 -0.059 0.000 1.064 97 S HN 1.238 nan 8.310 nan 0.000 0.525 98 V N 2.001 121.891 119.914 -0.040 0.000 2.459 98 V HA 0.538 4.658 4.120 0.000 0.000 0.295 98 V C -0.570 175.534 176.094 0.015 0.000 1.029 98 V CA -0.692 61.608 62.300 -0.000 0.000 0.874 98 V CB 1.487 33.337 31.823 0.045 0.000 0.985 98 V HN 0.842 nan 8.190 nan 0.000 0.438 99 V N 3.294 123.192 119.914 -0.027 0.000 2.448 99 V HA 0.726 4.846 4.120 0.000 0.000 0.295 99 V C 0.430 176.404 176.094 -0.199 0.000 1.025 99 V CA -0.817 61.441 62.300 -0.070 0.000 0.859 99 V CB 1.530 33.282 31.823 -0.118 0.000 0.988 99 V HN 0.964 nan 8.190 nan 0.000 0.431 100 A N 4.661 127.332 122.820 -0.248 0.000 2.362 100 A HA 0.691 5.011 4.320 0.000 0.000 0.276 100 A C -0.350 176.912 177.584 -0.538 0.000 1.153 100 A CA -0.251 51.394 52.037 -0.654 0.000 0.813 100 A CB 0.488 19.095 19.000 -0.655 0.000 1.081 100 A HN 0.778 nan 8.150 nan 0.000 0.507 101 V N 3.695 123.203 119.914 -0.677 0.000 2.444 101 V HA 0.224 4.344 4.120 0.000 0.000 0.294 101 V C -0.496 175.358 176.094 -0.400 0.000 1.022 101 V CA -0.762 61.254 62.300 -0.473 0.000 0.850 101 V CB 1.777 33.256 31.823 -0.573 0.000 0.992 101 V HN 0.940 nan 8.190 nan 0.000 0.426 102 D N 3.982 124.241 120.400 -0.235 0.000 2.336 102 D HA 0.161 4.801 4.640 0.000 0.000 0.249 102 D C 0.801 177.027 176.300 -0.123 0.000 1.213 102 D CA -0.331 53.576 54.000 -0.156 0.000 0.870 102 D CB 1.683 42.443 40.800 -0.067 0.000 1.076 102 D HN 0.254 nan 8.370 nan 0.000 0.483 103 L N 3.938 125.079 121.223 -0.137 0.000 2.127 103 L HA -0.140 4.200 4.340 0.000 0.000 0.211 103 L C 1.732 178.561 176.870 -0.069 0.000 1.089 103 L CA 1.340 56.109 54.840 -0.117 0.000 0.757 103 L CB -0.617 41.363 42.059 -0.130 0.000 0.899 103 L HN 0.441 nan 8.230 nan 0.000 0.434 104 D N -0.348 120.022 120.400 -0.049 0.000 2.144 104 D HA -0.163 4.477 4.640 0.000 0.000 0.199 104 D C 1.511 177.806 176.300 -0.008 0.000 0.984 104 D CA 0.937 54.923 54.000 -0.024 0.000 0.834 104 D CB -0.026 40.766 40.800 -0.013 0.000 0.955 104 D HN 0.307 nan 8.370 nan 0.000 0.465 105 D N -0.529 119.868 120.400 -0.004 0.000 2.378 105 D HA -0.072 4.568 4.640 0.000 0.000 0.222 105 D C 1.201 177.526 176.300 0.042 0.000 0.980 105 D CA 0.418 54.432 54.000 0.024 0.000 0.907 105 D CB 0.391 41.213 40.800 0.037 0.000 0.899 105 D HN 0.237 nan 8.370 nan 0.000 0.527 106 V N -4.648 115.280 119.914 0.024 0.000 2.967 106 V HA 0.580 4.700 4.120 0.000 0.000 0.364 106 V C 0.997 177.099 176.094 0.014 0.000 1.373 106 V CA -0.120 62.206 62.300 0.043 0.000 1.193 106 V CB 0.294 32.156 31.823 0.066 0.000 1.236 106 V HN 0.057 nan 8.190 nan 0.000 0.582 107 G N 0.244 109.048 108.800 0.007 0.000 2.179 107 G HA2 0.071 4.031 3.960 0.000 0.000 0.257 107 G HA3 0.071 4.031 3.960 0.000 0.000 0.257 107 G C 1.381 176.263 174.900 -0.029 0.000 1.010 107 G CA 0.591 45.691 45.100 -0.001 0.000 0.736 107 G HN 2.326 nan 8.290 nan 0.000 0.513 108 G N -1.420 107.350 108.800 -0.050 0.000 2.148 108 G HA2 -0.164 3.796 3.960 0.000 0.000 0.254 108 G HA3 -0.164 3.796 3.960 0.000 0.000 0.254 108 G C 0.174 174.998 174.900 -0.126 0.000 0.981 108 G CA 1.224 46.278 45.100 -0.077 0.000 0.670 108 G HN 1.628 nan 8.290 nan 0.000 0.528 109 R N -1.041 119.367 120.500 -0.152 0.000 2.535 109 R HA 0.675 5.015 4.340 0.000 0.000 0.274 109 R C -1.843 174.252 176.300 -0.341 0.000 1.090 109 R CA -0.890 55.043 56.100 -0.278 0.000 0.930 109 R CB 1.121 31.235 30.300 -0.310 0.000 1.223 109 R HN 0.379 nan 8.270 nan 0.000 0.441 110 L N 4.552 125.498 121.223 -0.462 0.000 2.408 110 L HA 0.593 4.933 4.340 0.000 0.000 0.268 110 L C -1.631 174.826 176.870 -0.689 0.000 0.986 110 L CA -0.313 54.256 54.840 -0.452 0.000 0.820 110 L CB 1.611 43.480 42.059 -0.317 0.000 1.303 110 L HN 0.543 nan 8.230 nan 0.000 0.411 111 F N 3.901 123.576 119.950 -0.458 0.000 2.394 111 F HA 0.566 5.093 4.527 0.000 0.000 0.340 111 F C 0.345 175.847 175.800 -0.496 0.000 1.105 111 F CA -0.142 57.472 58.000 -0.644 0.000 1.124 111 F CB 1.363 39.559 39.000 -1.340 0.000 1.145 111 F HN 0.480 nan 8.300 nan 0.000 0.505 112 C N 4.495 123.698 119.300 -0.161 0.000 2.608 112 C HA 0.337 4.797 4.460 0.000 0.000 0.325 112 C C -0.394 174.569 174.990 -0.045 0.000 1.147 112 C CA -0.716 58.254 59.018 -0.080 0.000 1.359 112 C CB 0.974 28.681 27.740 -0.055 0.000 1.912 112 C HN 0.909 nan 8.230 nan 0.000 0.466 113 Q N 4.184 123.997 119.800 0.021 0.000 2.311 113 Q HA 0.071 4.411 4.340 0.000 0.000 0.272 113 Q C 1.266 177.261 176.000 -0.008 0.000 1.012 113 Q CA 0.415 56.192 55.803 -0.043 0.000 0.891 113 Q CB 0.813 29.629 28.738 0.130 0.000 1.201 113 Q HN 0.860 nan 8.270 nan 0.000 0.391 114 K N 3.804 124.148 120.400 -0.094 0.000 2.113 114 K HA -0.236 4.084 4.320 0.000 0.000 0.208 114 K C 0.623 177.273 176.600 0.084 0.000 1.047 114 K CA 2.216 58.485 56.287 -0.030 0.000 0.928 114 K CB 0.191 32.638 32.500 -0.089 0.000 0.716 114 K HN 0.693 nan 8.250 nan 0.000 0.446 115 D N -0.225 120.253 120.400 0.129 0.000 2.317 115 D HA -0.017 4.623 4.640 0.000 0.000 0.211 115 D C 1.572 178.016 176.300 0.240 0.000 0.966 115 D CA 0.705 54.819 54.000 0.190 0.000 0.876 115 D CB 0.232 41.182 40.800 0.249 0.000 0.927 115 D HN 0.219 nan 8.370 nan 0.000 0.519 116 S N 0.378 116.221 115.700 0.238 0.000 2.461 116 S HA -0.061 4.409 4.470 0.000 0.000 0.228 116 S C 0.729 175.394 174.600 0.109 0.000 1.005 116 S CA -0.325 58.004 58.200 0.214 0.000 0.942 116 S CB -0.139 63.181 63.200 0.200 0.000 0.776 116 S HN 0.231 nan 8.310 nan 0.000 0.514 117 F N 2.625 122.560 119.950 -0.024 0.000 2.590 117 F HA 0.075 4.602 4.527 0.000 0.000 0.389 117 F C 0.900 176.643 175.800 -0.094 0.000 1.049 117 F CA 0.014 57.967 58.000 -0.078 0.000 1.199 117 F CB 0.250 39.191 39.000 -0.097 0.000 1.058 117 F HN 0.001 nan 8.300 nan 0.000 0.556 118 L N 5.720 126.431 121.223 -0.855 0.000 2.356 118 L HA 0.201 4.541 4.340 0.000 0.000 0.193 118 L C 0.164 176.447 176.870 -0.978 0.000 1.087 118 L CA 0.861 55.300 54.840 -0.669 0.000 0.817 118 L CB 0.524 42.344 42.059 -0.397 0.000 1.035 118 L HN 0.818 nan 8.230 nan 0.000 0.482 119 C N -2.075 116.513 119.300 -1.187 0.000 3.275 119 C HA 0.833 5.293 4.460 0.000 0.000 0.340 119 C C -0.778 173.924 174.990 -0.480 0.000 1.366 119 C CA -0.595 57.901 59.018 -0.870 0.000 1.227 119 C CB 0.909 28.050 27.740 -1.000 0.000 1.512 119 C HN 0.444 nan 8.230 nan 0.000 0.461 120 A N 0.505 123.252 122.820 -0.120 0.000 2.594 120 A HA 0.948 5.268 4.320 0.000 0.000 0.295 120 A C -0.150 177.460 177.584 0.044 0.000 1.071 120 A CA 0.175 52.242 52.037 0.051 0.000 0.685 120 A CB 0.852 19.961 19.000 0.181 0.000 1.285 120 A HN 2.794 nan 8.150 nan 0.000 0.405 121 A N 0.796 123.656 122.820 0.066 0.000 2.580 121 A HA 0.362 4.682 4.320 0.000 0.000 0.244 121 A C 0.103 177.672 177.584 -0.025 0.000 1.045 121 A CA 0.345 52.418 52.037 0.060 0.000 0.761 121 A CB -0.622 18.415 19.000 0.061 0.000 0.962 121 A HN 1.615 nan 8.150 nan 0.000 0.512 122 Y N 2.272 122.465 120.300 -0.178 0.000 2.895 122 Y HA 0.221 4.771 4.550 0.000 0.000 0.334 122 Y C 1.482 177.201 175.900 -0.302 0.000 1.261 122 Y CA 1.668 59.575 58.100 -0.322 0.000 1.560 122 Y CB 0.209 38.361 38.460 -0.514 0.000 1.253 122 Y HN 1.544 nan 8.280 nan 0.000 0.582 123 G N 2.691 110.928 108.800 -0.938 0.000 2.254 123 G HA2 -0.262 3.698 3.960 0.000 0.000 0.225 123 G HA3 -0.262 3.698 3.960 0.000 0.000 0.225 123 G C 0.301 175.005 174.900 -0.327 0.000 1.003 123 G CA -0.038 44.709 45.100 -0.589 0.000 0.622 123 G HN 0.815 nan 8.290 nan 0.000 0.507 124 T N 2.289 116.690 114.554 -0.256 0.000 2.871 124 T HA 0.419 4.769 4.350 0.000 0.000 0.296 124 T C 0.639 175.221 174.700 -0.196 0.000 0.998 124 T CA 0.358 62.351 62.100 -0.178 0.000 1.162 124 T CB 0.654 69.456 68.868 -0.110 0.000 0.947 124 T HN 0.413 nan 8.240 nan 0.000 0.536 125 R N 2.328 122.724 120.500 -0.173 0.000 2.221 125 R HA 0.460 4.800 4.340 0.000 0.000 0.327 125 R C -0.699 175.493 176.300 -0.179 0.000 1.033 125 R CA -0.368 55.634 56.100 -0.164 0.000 0.887 125 R CB 0.840 31.059 30.300 -0.136 0.000 1.057 125 R HN 0.388 nan 8.270 nan 0.000 0.455 126 V N 2.954 122.751 119.914 -0.195 0.000 2.347 126 V HA 0.726 4.846 4.120 0.000 0.000 0.280 126 V C 0.537 176.518 176.094 -0.188 0.000 1.021 126 V CA -0.572 61.580 62.300 -0.248 0.000 0.847 126 V CB 1.514 33.121 31.823 -0.360 0.000 0.990 126 V HN 0.913 nan 8.190 nan 0.000 0.444 127 G N 4.153 112.853 108.800 -0.166 0.000 2.658 127 G HA2 0.685 4.645 3.960 0.000 0.000 0.292 127 G HA3 0.685 4.645 3.960 0.000 0.000 0.292 127 G C -1.138 173.705 174.900 -0.094 0.000 1.320 127 G CA -0.813 44.220 45.100 -0.112 0.000 0.933 127 G HN 0.383 nan 8.290 nan 0.000 0.476 128 I N 1.742 122.277 120.570 -0.057 0.000 2.337 128 I HA 0.277 4.447 4.170 0.000 0.000 0.291 128 I C 1.298 177.440 176.117 0.042 0.000 1.046 128 I CA -0.442 60.841 61.300 -0.028 0.000 1.324 128 I CB 0.769 38.746 38.000 -0.039 0.000 1.409 128 I HN 0.604 nan 8.210 nan 0.000 0.494 129 A N 6.615 129.500 122.820 0.108 0.000 2.044 129 A HA 0.185 4.505 4.320 0.000 0.000 0.213 129 A C 0.410 178.191 177.584 0.329 0.000 1.169 129 A CA 0.485 52.666 52.037 0.240 0.000 0.724 129 A CB 0.305 19.537 19.000 0.387 0.000 0.840 129 A HN 0.577 nan 8.150 nan 0.000 0.463 130 F N -1.147 118.850 119.950 0.078 0.000 2.669 130 F HA 0.485 5.012 4.527 0.000 0.000 0.315 130 F C -1.340 174.475 175.800 0.025 0.000 1.109 130 F CA -0.223 57.844 58.000 0.112 0.000 1.028 130 F CB 1.209 40.357 39.000 0.248 0.000 1.287 130 F HN -0.143 nan 8.300 nan 0.000 0.452 131 T N 4.871 119.064 114.554 -0.601 0.000 2.916 131 T HA 0.582 4.932 4.350 0.000 0.000 0.305 131 T C -1.712 172.548 174.700 -0.734 0.000 1.119 131 T CA -0.974 60.838 62.100 -0.481 0.000 1.008 131 T CB 2.194 70.919 68.868 -0.239 0.000 1.129 131 T HN 0.689 nan 8.240 nan 0.000 0.480 132 K N 1.737 121.917 120.400 -0.367 0.000 2.587 132 K HA 0.370 4.690 4.320 0.000 0.000 0.256 132 K C -1.319 175.269 176.600 -0.021 0.000 0.974 132 K CA -0.600 55.566 56.287 -0.201 0.000 0.855 132 K CB 1.245 33.680 32.500 -0.109 0.000 1.292 132 K HN 0.484 nan 8.250 nan 0.000 0.444 133 R N 4.572 125.056 120.500 -0.026 0.000 2.294 133 R HA 0.392 4.732 4.340 0.000 0.000 0.319 133 R C 0.160 176.471 176.300 0.018 0.000 0.984 133 R CA -0.508 55.599 56.100 0.012 0.000 0.861 133 R CB 0.963 31.257 30.300 -0.009 0.000 1.104 133 R HN 0.518 nan 8.270 nan 0.000 0.451 134 L N 1.768 123.015 121.223 0.040 0.000 3.122 134 L HA 0.238 4.578 4.340 0.000 0.000 0.274 134 L C 0.898 177.779 176.870 0.018 0.000 1.222 134 L CA 0.024 54.884 54.840 0.032 0.000 1.028 134 L CB 1.035 43.123 42.059 0.048 0.000 1.386 134 L HN 1.110 nan 8.230 nan 0.000 0.578 135 G N 0.349 109.151 108.800 0.004 0.000 2.179 135 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 135 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 135 G C 0.639 175.519 174.900 -0.033 0.000 1.010 135 G CA 0.734 45.822 45.100 -0.021 0.000 0.736 135 G HN 0.511 nan 8.290 nan 0.000 0.513 136 A N -1.010 121.804 122.820 -0.010 0.000 1.989 136 A HA 0.753 5.074 4.320 0.000 0.000 0.201 136 A C 1.758 179.307 177.584 -0.059 0.000 1.720 136 A CA 1.374 53.404 52.037 -0.012 0.000 0.956 136 A CB -0.344 18.676 19.000 0.034 0.000 1.094 136 A HN 1.778 nan 8.150 nan 0.000 0.561 137 G N -1.271 107.557 108.800 0.047 0.000 2.651 137 G HA2 0.412 4.372 3.960 0.000 0.000 0.260 137 G HA3 0.412 4.372 3.960 0.000 0.000 0.260 137 G C -0.689 173.948 174.900 -0.439 0.000 1.216 137 G CA -0.294 44.736 45.100 -0.117 0.000 0.913 137 G HN 0.129 nan 8.290 nan 0.000 0.535 138 F N 0.436 119.921 119.950 -0.776 0.000 2.461 138 F HA 0.386 4.913 4.527 0.000 0.000 0.321 138 F C 0.019 175.500 175.800 -0.532 0.000 1.203 138 F CA -0.771 56.902 58.000 -0.545 0.000 1.238 138 F CB 0.379 39.106 39.000 -0.456 0.000 1.528 138 F HN 0.273 nan 8.300 nan 0.000 0.554 139 F N -0.371 119.627 119.950 0.080 0.000 2.708 139 F HA 0.392 4.919 4.527 0.000 0.000 0.300 139 F C 1.563 177.414 175.800 0.086 0.000 1.118 139 F CA -0.141 57.935 58.000 0.126 0.000 1.307 139 F CB 0.525 39.610 39.000 0.141 0.000 0.986 139 F HN 0.415 nan 8.300 nan 0.000 0.522 140 G N 0.119 109.012 108.800 0.155 0.000 2.199 140 G HA2 -0.092 3.868 3.960 0.000 0.000 0.254 140 G HA3 -0.092 3.868 3.960 0.000 0.000 0.254 140 G C 1.144 176.075 174.900 0.052 0.000 0.982 140 G CA -0.094 45.073 45.100 0.111 0.000 0.632 140 G HN 1.221 nan 8.290 nan 0.000 0.529 141 G N -0.960 107.868 108.800 0.048 0.000 2.148 141 G HA2 -0.037 3.923 3.960 0.000 0.000 0.203 141 G HA3 -0.037 3.923 3.960 0.000 0.000 0.203 141 G C 0.323 175.234 174.900 0.018 0.000 0.993 141 G CA 0.908 46.011 45.100 0.005 0.000 0.661 141 G HN 0.993 nan 8.290 nan 0.000 0.518 142 E N 0.129 120.355 120.200 0.044 0.000 2.481 142 E HA 0.491 4.841 4.350 0.000 0.000 0.198 142 E C 1.542 178.154 176.600 0.020 0.000 1.027 142 E CA 0.980 57.388 56.400 0.014 0.000 0.900 142 E CB 0.624 30.320 29.700 -0.007 0.000 0.993 142 E HN 1.689 nan 8.360 nan 0.000 0.482 143 G N 1.254 110.107 108.800 0.088 0.000 2.681 143 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 143 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 143 G C -0.710 174.189 174.900 -0.002 0.000 1.353 143 G CA -0.497 44.675 45.100 0.121 0.000 0.872 143 G HN 0.214 nan 8.290 nan 0.000 0.557 144 F N 0.977 120.734 119.950 -0.322 0.000 2.472 144 F HA 0.688 5.215 4.527 0.000 0.000 0.364 144 F C 0.711 176.422 175.800 -0.149 0.000 1.090 144 F CA -0.646 57.021 58.000 -0.555 0.000 1.188 144 F CB 0.226 38.907 39.000 -0.532 0.000 1.105 144 F HN 0.416 nan 8.300 nan 0.000 0.536 145 I N 7.986 128.103 120.570 -0.755 0.000 2.418 145 I HA 0.260 4.430 4.170 0.000 0.000 0.287 145 I C -0.982 174.795 176.117 -0.566 0.000 1.008 145 I CA -0.713 60.319 61.300 -0.447 0.000 1.104 145 I CB 1.715 39.572 38.000 -0.239 0.000 1.264 145 I HN 0.427 nan 8.210 nan 0.000 0.438 146 L N 6.625 127.685 121.223 -0.272 0.000 2.275 146 L HA 0.407 4.747 4.340 0.000 0.000 0.288 146 L C -0.033 176.808 176.870 -0.048 0.000 1.046 146 L CA -0.403 54.345 54.840 -0.153 0.000 0.805 146 L CB 1.257 43.310 42.059 -0.010 0.000 1.193 146 L HN 0.560 nan 8.230 nan 0.000 0.426 147 Q N 3.027 122.771 119.800 -0.093 0.000 2.227 147 Q HA 0.320 4.660 4.340 0.000 0.000 0.245 147 Q C -0.564 175.374 176.000 -0.103 0.000 0.926 147 Q CA -0.475 55.263 55.803 -0.110 0.000 0.895 147 Q CB 2.091 30.713 28.738 -0.194 0.000 1.230 147 Q HN 0.327 nan 8.270 nan 0.000 0.450 148 K N 2.422 122.740 120.400 -0.136 0.000 2.274 148 K HA 0.338 4.658 4.320 0.000 0.000 0.262 148 K C -1.566 174.864 176.600 -0.283 0.000 0.961 148 K CA -0.662 55.468 56.287 -0.263 0.000 0.833 148 K CB 0.683 33.088 32.500 -0.158 0.000 1.102 148 K HN 0.322 nan 8.250 nan 0.000 0.436 149 L N 4.256 125.274 121.223 -0.342 0.000 2.298 149 L HA 0.408 4.748 4.340 0.000 0.000 0.284 149 L C -0.491 176.223 176.870 -0.259 0.000 1.013 149 L CA -0.163 54.524 54.840 -0.255 0.000 0.824 149 L CB 1.392 43.333 42.059 -0.197 0.000 1.221 149 L HN 0.668 nan 8.230 nan 0.000 0.418 150 E N 1.692 121.768 120.200 -0.205 0.000 2.238 150 E HA 0.836 5.186 4.350 0.000 0.000 0.267 150 E C -0.152 176.362 176.600 -0.144 0.000 0.887 150 E CA -0.723 55.571 56.400 -0.177 0.000 0.769 150 E CB 2.723 32.330 29.700 -0.156 0.000 1.187 150 E HN 0.713 nan 8.360 nan 0.000 0.416 151 G N 1.930 110.656 108.800 -0.123 0.000 2.302 151 G HA2 -0.038 3.922 3.960 0.000 0.000 0.264 151 G HA3 -0.038 3.922 3.960 0.000 0.000 0.264 151 G C -1.204 173.646 174.900 -0.083 0.000 1.335 151 G CA -0.089 44.950 45.100 -0.101 0.000 0.982 151 G HN 0.608 nan 8.290 nan 0.000 0.473 152 D N -0.549 119.812 120.400 -0.066 0.000 2.540 152 D HA 0.451 5.091 4.640 0.000 0.000 0.229 152 D C 1.007 177.285 176.300 -0.037 0.000 1.250 152 D CA 1.103 55.075 54.000 -0.046 0.000 0.817 152 D CB 0.382 41.166 40.800 -0.026 0.000 1.060 152 D HN 0.873 nan 8.370 nan 0.000 0.508 153 G N 0.001 108.772 108.800 -0.049 0.000 2.890 153 G HA2 0.634 4.595 3.960 0.000 0.000 0.189 153 G HA3 0.634 4.595 3.960 0.000 0.000 0.189 153 G C -0.814 174.033 174.900 -0.088 0.000 1.342 153 G CA -0.896 44.184 45.100 -0.033 0.000 1.026 153 G HN 0.119 nan 8.290 nan 0.000 0.579 154 L N -0.002 121.167 121.223 -0.090 0.000 2.325 154 L HA 0.594 4.934 4.340 0.000 0.000 0.279 154 L C -0.457 176.211 176.870 -0.338 0.000 1.054 154 L CA -0.712 53.969 54.840 -0.265 0.000 0.804 154 L CB 1.898 43.805 42.059 -0.253 0.000 1.200 154 L HN 0.083 nan 8.230 nan 0.000 0.436 155 V N 2.214 121.781 119.914 -0.579 0.000 2.823 155 V HA 0.506 4.626 4.120 0.000 0.000 0.312 155 V C -0.918 174.609 176.094 -0.945 0.000 1.072 155 V CA -0.631 61.354 62.300 -0.525 0.000 0.937 155 V CB 2.142 33.797 31.823 -0.280 0.000 1.013 155 V HN 0.364 nan 8.190 nan 0.000 0.430 156 F N 2.795 122.479 119.950 -0.443 0.000 2.477 156 F HA 0.732 5.259 4.527 0.000 0.000 0.335 156 F C 0.016 175.533 175.800 -0.471 0.000 1.130 156 F CA -0.849 56.885 58.000 -0.444 0.000 0.948 156 F CB 2.022 40.760 39.000 -0.437 0.000 1.154 156 F HN 0.379 nan 8.300 nan 0.000 0.439 157 V N -0.338 119.436 119.914 -0.233 0.000 2.815 157 V HA 0.663 4.784 4.120 0.000 0.000 0.314 157 V C -1.285 174.772 176.094 -0.062 0.000 1.064 157 V CA -0.812 61.381 62.300 -0.178 0.000 0.952 157 V CB 1.868 33.568 31.823 -0.204 0.000 1.020 157 V HN 0.868 nan 8.190 nan 0.000 0.439 158 H N 2.098 121.093 119.070 -0.125 0.000 2.469 158 H HA 0.815 5.371 4.556 0.000 0.000 0.342 158 H C -0.274 175.045 175.328 -0.015 0.000 1.115 158 H CA 0.068 56.050 56.048 -0.110 0.000 1.204 158 H CB 1.791 31.419 29.762 -0.223 0.000 1.492 158 H HN 1.228 nan 8.280 nan 0.000 0.499 159 A N 4.171 126.759 122.820 -0.388 0.000 2.293 159 A HA 0.498 4.818 4.320 0.000 0.000 0.312 159 A C 0.497 177.939 177.584 -0.235 0.000 1.309 159 A CA -0.286 51.668 52.037 -0.139 0.000 0.839 159 A CB 0.053 19.033 19.000 -0.033 0.000 1.155 159 A HN 0.989 nan 8.150 nan 0.000 0.501 160 G N 1.609 110.494 108.800 0.142 0.000 2.265 160 G HA2 0.510 4.470 3.960 0.000 0.000 0.240 160 G HA3 0.510 4.470 3.960 0.000 0.000 0.240 160 G C 1.036 176.044 174.900 0.180 0.000 1.270 160 G CA 0.847 46.158 45.100 0.351 0.000 0.901 160 G HN 2.220 nan 8.290 nan 0.000 0.507 161 G N 1.176 110.065 108.800 0.147 0.000 2.536 161 G HA2 -0.126 3.834 3.960 0.000 0.000 0.280 161 G HA3 -0.126 3.834 3.960 0.000 0.000 0.280 161 G C 0.572 175.499 174.900 0.044 0.000 1.152 161 G CA 0.776 45.935 45.100 0.098 0.000 0.970 161 G HN 1.507 nan 8.290 nan 0.000 0.549 162 T N 0.785 115.369 114.554 0.050 0.000 2.945 162 T HA 0.583 4.933 4.350 0.000 0.000 0.286 162 T C 0.046 174.774 174.700 0.046 0.000 1.025 162 T CA -0.157 61.965 62.100 0.036 0.000 1.039 162 T CB 0.988 69.879 68.868 0.039 0.000 1.068 162 T HN 1.014 nan 8.240 nan 0.000 0.497 163 L N 4.665 125.916 121.223 0.046 0.000 2.334 163 L HA 0.627 4.967 4.340 0.000 0.000 0.277 163 L C -1.286 175.631 176.870 0.079 0.000 1.075 163 L CA -0.561 54.325 54.840 0.078 0.000 0.804 163 L CB 0.937 43.050 42.059 0.090 0.000 1.174 163 L HN 0.707 nan 8.230 nan 0.000 0.438 164 I N 5.215 125.839 120.570 0.091 0.000 2.468 164 I HA 0.415 4.585 4.170 0.000 0.000 0.284 164 I C -0.157 175.985 176.117 0.041 0.000 1.038 164 I CA -0.324 61.008 61.300 0.054 0.000 1.083 164 I CB 1.687 39.712 38.000 0.042 0.000 1.223 164 I HN 0.549 nan 8.210 nan 0.000 0.443 165 R N 6.357 126.847 120.500 -0.017 0.000 2.346 165 R HA 0.651 4.991 4.340 0.000 0.000 0.311 165 R C -0.836 175.353 176.300 -0.186 0.000 0.983 165 R CA -0.585 55.413 56.100 -0.169 0.000 0.880 165 R CB 1.025 31.196 30.300 -0.214 0.000 1.100 165 R HN 0.601 nan 8.270 nan 0.000 0.453 166 R N 2.752 123.106 120.500 -0.243 0.000 2.686 166 R HA 0.182 4.522 4.340 0.000 0.000 0.283 166 R C -1.189 174.990 176.300 -0.202 0.000 0.978 166 R CA -1.082 54.916 56.100 -0.170 0.000 0.897 166 R CB 2.267 32.503 30.300 -0.106 0.000 1.192 166 R HN 0.467 nan 8.270 nan 0.000 0.457 167 Q N 1.800 121.513 119.800 -0.145 0.000 2.256 167 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 167 Q C -1.432 174.519 176.000 -0.081 0.000 0.936 167 Q CA -0.514 55.217 55.803 -0.121 0.000 0.903 167 Q CB 1.169 29.849 28.738 -0.097 0.000 1.263 167 Q HN 0.293 nan 8.270 nan 0.000 0.440 168 L N 3.897 125.082 121.223 -0.065 0.000 2.307 168 L HA 0.496 4.836 4.340 0.000 0.000 0.284 168 L C -0.886 175.967 176.870 -0.030 0.000 1.023 168 L CA -0.091 54.722 54.840 -0.045 0.000 0.810 168 L CB 1.602 43.635 42.059 -0.043 0.000 1.231 168 L HN 0.665 nan 8.230 nan 0.000 0.423 169 N N 3.387 122.071 118.700 -0.026 0.000 2.804 169 N HA 0.327 5.067 4.740 0.000 0.000 0.251 169 N C 0.786 176.286 175.510 -0.016 0.000 1.250 169 N CA 0.361 53.400 53.050 -0.017 0.000 0.820 169 N CB 1.675 40.152 38.487 -0.017 0.000 1.156 169 N HN 0.851 nan 8.380 nan 0.000 0.512 170 G N 1.343 110.134 108.800 -0.014 0.000 2.189 170 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 170 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 170 G C 0.175 175.063 174.900 -0.021 0.000 0.975 170 G CA 0.756 45.846 45.100 -0.015 0.000 0.644 170 G HN 0.625 nan 8.290 nan 0.000 0.537 171 E N -0.321 119.863 120.200 -0.025 0.000 2.267 171 E HA 0.634 4.984 4.350 0.000 0.000 0.258 171 E C -0.075 176.503 176.600 -0.037 0.000 1.074 171 E CA -0.218 56.165 56.400 -0.029 0.000 0.915 171 E CB 1.229 30.912 29.700 -0.029 0.000 1.186 171 E HN 0.371 nan 8.360 nan 0.000 0.439 172 T N 0.108 114.639 114.554 -0.038 0.000 2.829 172 T HA 0.487 4.837 4.350 0.000 0.000 0.280 172 T C -1.257 173.415 174.700 -0.047 0.000 0.999 172 T CA -0.856 61.216 62.100 -0.046 0.000 0.983 172 T CB 0.935 69.777 68.868 -0.044 0.000 0.968 172 T HN 0.344 nan 8.240 nan 0.000 0.446 173 L N 3.956 125.144 121.223 -0.058 0.000 2.386 173 L HA 0.738 5.078 4.340 0.000 0.000 0.271 173 L C -0.671 176.163 176.870 -0.060 0.000 0.993 173 L CA -0.521 54.286 54.840 -0.055 0.000 0.819 173 L CB 1.931 43.954 42.059 -0.060 0.000 1.294 173 L HN 0.766 nan 8.230 nan 0.000 0.414 174 R N 3.310 123.782 120.500 -0.047 0.000 2.514 174 R HA 0.874 5.214 4.340 0.000 0.000 0.301 174 R C -1.532 174.744 176.300 -0.039 0.000 0.962 174 R CA -0.778 55.294 56.100 -0.047 0.000 0.882 174 R CB 2.253 32.531 30.300 -0.036 0.000 1.143 174 R HN 0.475 nan 8.270 nan 0.000 0.452 175 V N 1.760 121.645 119.914 -0.047 0.000 2.888 175 V HA 0.110 4.230 4.120 0.000 0.000 0.309 175 V C -0.625 175.446 176.094 -0.038 0.000 1.114 175 V CA -0.973 61.307 62.300 -0.034 0.000 0.940 175 V CB 2.297 34.097 31.823 -0.039 0.000 1.021 175 V HN 0.771 nan 8.190 nan 0.000 0.426 176 D N 2.253 122.644 120.400 -0.014 0.000 2.493 176 D HA -0.007 4.633 4.640 0.000 0.000 0.240 176 D C 1.160 177.443 176.300 -0.028 0.000 1.142 176 D CA 0.517 54.508 54.000 -0.015 0.000 0.872 176 D CB 1.763 42.568 40.800 0.007 0.000 1.173 176 D HN 0.662 nan 8.370 nan 0.000 0.467 177 T N 3.397 117.908 114.554 -0.072 0.000 2.665 177 T HA -0.133 4.217 4.350 0.000 0.000 0.268 177 T C 1.771 176.442 174.700 -0.048 0.000 1.035 177 T CA 1.507 63.483 62.100 -0.207 0.000 1.151 177 T CB -0.359 68.303 68.868 -0.343 0.000 0.862 177 T HN 0.679 nan 8.240 nan 0.000 0.438 178 G N -0.010 108.907 108.800 0.194 0.000 2.462 178 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 178 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 178 G C 1.728 176.790 174.900 0.270 0.000 1.121 178 G CA 0.948 46.276 45.100 0.380 0.000 0.758 178 G HN 0.554 nan 8.290 nan 0.000 0.559 179 C N -0.391 119.004 119.300 0.159 0.000 2.472 179 C HA 0.274 4.734 4.460 0.000 0.000 0.278 179 C C 1.004 176.099 174.990 0.174 0.000 1.447 179 C CA -0.874 58.233 59.018 0.148 0.000 1.773 179 C CB -1.224 26.571 27.740 0.092 0.000 1.793 179 C HN 0.325 nan 8.230 nan 0.000 0.544 180 L N 0.492 121.828 121.223 0.188 0.000 2.315 180 L HA 0.237 4.577 4.340 0.000 0.000 0.283 180 L C 0.802 177.858 176.870 0.310 0.000 1.089 180 L CA 0.608 55.583 54.840 0.224 0.000 0.833 180 L CB 0.641 42.803 42.059 0.171 0.000 1.170 180 L HN 0.015 nan 8.230 nan 0.000 0.442 181 V N 4.711 124.804 119.914 0.298 0.000 2.374 181 V HA 0.483 4.603 4.120 0.000 0.000 0.241 181 V C 0.801 177.037 176.094 0.238 0.000 1.034 181 V CA 1.020 63.479 62.300 0.266 0.000 1.037 181 V CB -0.276 31.690 31.823 0.238 0.000 0.682 181 V HN 0.921 nan 8.190 nan 0.000 0.463 182 A N -0.350 122.683 122.820 0.355 0.000 2.597 182 A HA 0.745 5.065 4.320 0.000 0.000 0.292 182 A C -1.454 176.569 177.584 0.731 0.000 1.057 182 A CA -0.443 51.760 52.037 0.277 0.000 0.674 182 A CB 1.285 20.175 19.000 -0.184 0.000 1.278 182 A HN 0.507 nan 8.150 nan 0.000 0.416 183 F N -1.264 118.931 119.950 0.409 0.000 2.741 183 F HA 0.839 5.366 4.527 0.000 0.000 0.313 183 F C 0.076 176.147 175.800 0.451 0.000 1.153 183 F CA -0.263 58.002 58.000 0.442 0.000 0.931 183 F CB 0.954 40.078 39.000 0.206 0.000 1.335 183 F HN 0.844 nan 8.300 nan 0.000 0.460 184 T N -2.002 112.877 114.554 0.543 0.000 2.884 184 T HA 0.367 4.717 4.350 0.000 0.000 0.277 184 T C -0.409 174.607 174.700 0.526 0.000 0.976 184 T CA -0.752 61.593 62.100 0.409 0.000 0.956 184 T CB 0.982 70.028 68.868 0.295 0.000 1.113 184 T HN 0.599 nan 8.240 nan 0.000 0.554 185 D N -0.121 120.538 120.400 0.431 0.000 2.390 185 D HA 0.362 5.002 4.640 0.000 0.000 0.236 185 D C 1.464 177.919 176.300 0.259 0.000 1.189 185 D CA 1.671 55.907 54.000 0.392 0.000 0.887 185 D CB 0.363 41.323 40.800 0.267 0.000 1.198 185 D HN 1.119 nan 8.370 nan 0.000 0.444 186 G N 0.481 109.399 108.800 0.198 0.000 2.157 186 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 186 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 186 G C 0.215 175.179 174.900 0.105 0.000 0.979 186 G CA -0.186 44.989 45.100 0.125 0.000 0.650 186 G HN 0.459 nan 8.290 nan 0.000 0.529 187 I N 1.460 122.118 120.570 0.146 0.000 2.410 187 I HA 0.340 4.510 4.170 0.000 0.000 0.286 187 I C -1.002 175.142 176.117 0.044 0.000 1.009 187 I CA -0.932 60.410 61.300 0.070 0.000 1.111 187 I CB 1.624 39.664 38.000 0.065 0.000 1.262 187 I HN -0.117 nan 8.210 nan 0.000 0.443 188 D N 6.168 126.546 120.400 -0.036 0.000 2.255 188 D HA 0.439 5.079 4.640 0.000 0.000 0.249 188 D C -0.921 175.298 176.300 -0.134 0.000 1.078 188 D CA 0.345 54.279 54.000 -0.110 0.000 0.896 188 D CB 1.288 42.015 40.800 -0.120 0.000 1.194 188 D HN 0.379 nan 8.370 nan 0.000 0.429 189 Y N -1.407 118.727 120.300 -0.277 0.000 2.597 189 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 189 Y C -1.546 174.194 175.900 -0.268 0.000 1.097 189 Y CA -1.255 56.634 58.100 -0.352 0.000 1.037 189 Y CB 1.907 40.025 38.460 -0.570 0.000 1.305 189 Y HN 0.065 nan 8.280 nan 0.000 0.463 190 D N 1.160 121.496 120.400 -0.107 0.000 2.861 190 D HA 0.402 5.042 4.640 0.000 0.000 0.216 190 D C -1.954 174.322 176.300 -0.039 0.000 1.323 190 D CA -0.268 53.677 54.000 -0.091 0.000 0.917 190 D CB 2.407 43.154 40.800 -0.088 0.000 1.582 190 D HN 0.584 nan 8.370 nan 0.000 0.576 191 V N 4.570 124.511 119.914 0.044 0.000 2.364 191 V HA 0.514 4.634 4.120 0.000 0.000 0.272 191 V C -0.076 176.049 176.094 0.052 0.000 1.036 191 V CA -0.419 61.902 62.300 0.034 0.000 0.880 191 V CB 1.184 33.082 31.823 0.125 0.000 0.991 191 V HN 0.449 nan 8.190 nan 0.000 0.460 192 Q N 3.400 123.203 119.800 0.005 0.000 2.423 192 Q HA 0.562 4.902 4.340 0.000 0.000 0.278 192 Q C -0.831 175.172 176.000 0.005 0.000 1.097 192 Q CA -0.831 54.978 55.803 0.011 0.000 0.809 192 Q CB 2.963 31.701 28.738 0.000 0.000 1.391 192 Q HN 0.604 nan 8.270 nan 0.000 0.428 193 L N 1.497 122.728 121.223 0.013 0.000 2.418 193 L HA 0.281 4.622 4.340 0.000 0.000 0.274 193 L C 0.340 177.216 176.870 0.009 0.000 1.135 193 L CA -0.407 54.442 54.840 0.014 0.000 0.870 193 L CB 0.650 42.721 42.059 0.018 0.000 1.154 193 L HN 0.623 nan 8.230 nan 0.000 0.462 194 A N 3.676 126.501 122.820 0.007 0.000 2.484 194 A HA 0.389 4.709 4.320 0.000 0.000 0.268 194 A C 0.759 178.350 177.584 0.011 0.000 1.114 194 A CA -0.010 52.031 52.037 0.006 0.000 0.780 194 A CB -0.060 18.943 19.000 0.006 0.000 1.061 194 A HN 0.806 nan 8.150 nan 0.000 0.505 195 G N 1.603 110.407 108.800 0.008 0.000 2.358 195 G HA2 0.533 4.493 3.960 0.000 0.000 0.273 195 G HA3 0.533 4.493 3.960 0.000 0.000 0.273 195 G C 1.022 175.928 174.900 0.010 0.000 1.215 195 G CA 0.351 45.457 45.100 0.009 0.000 0.910 195 G HN 2.193 nan 8.290 nan 0.000 0.467 196 G N 0.444 109.253 108.800 0.014 0.000 2.295 196 G HA2 -0.078 3.882 3.960 0.000 0.000 0.287 196 G HA3 -0.078 3.882 3.960 0.000 0.000 0.287 196 G C -0.099 174.811 174.900 0.016 0.000 1.055 196 G CA 0.460 45.569 45.100 0.015 0.000 0.922 196 G HN 1.288 nan 8.290 nan 0.000 0.503 197 L N 0.079 121.316 121.223 0.022 0.000 2.388 197 L HA 0.626 4.966 4.340 0.000 0.000 0.267 197 L C -0.191 176.703 176.870 0.040 0.000 0.995 197 L CA -0.929 53.928 54.840 0.027 0.000 0.864 197 L CB 0.962 43.036 42.059 0.025 0.000 1.216 197 L HN 0.186 nan 8.230 nan 0.000 0.430 198 K N 2.657 123.082 120.400 0.041 0.000 2.270 198 K HA 0.713 5.033 4.320 0.000 0.000 0.255 198 K C -0.777 175.860 176.600 0.061 0.000 0.936 198 K CA -0.612 55.706 56.287 0.052 0.000 0.809 198 K CB 2.393 34.916 32.500 0.039 0.000 1.131 198 K HN 0.528 nan 8.250 nan 0.000 0.427 202 F N 0.494 120.444 119.950 0.001 0.000 2.805 202 F HA 0.483 5.010 4.527 0.000 0.000 0.317 202 F C 1.572 177.415 175.800 0.072 0.000 1.146 202 F CA 0.326 58.336 58.000 0.017 0.000 1.265 202 F CB 1.086 40.093 39.000 0.011 0.000 0.992 202 F HN 0.044 nan 8.300 nan 0.000 0.511 203 G N 0.296 109.181 108.800 0.140 0.000 2.175 203 G HA2 -0.153 3.807 3.960 0.000 0.000 0.265 203 G HA3 -0.153 3.807 3.960 0.000 0.000 0.265 203 G C 1.175 176.149 174.900 0.123 0.000 0.979 203 G CA 0.274 45.452 45.100 0.129 0.000 0.663 203 G HN 1.316 nan 8.290 nan 0.000 0.533 204 G N -0.815 108.067 108.800 0.137 0.000 2.198 204 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 204 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 204 G C 0.703 175.667 174.900 0.107 0.000 1.042 204 G CA 1.124 46.291 45.100 0.111 0.000 0.791 204 G HN 0.780 nan 8.290 nan 0.000 0.502 205 E N -0.130 120.152 120.200 0.137 0.000 2.338 205 E HA 0.289 4.639 4.350 0.000 0.000 0.197 205 E C 1.488 178.131 176.600 0.071 0.000 1.007 205 E CA 0.653 57.113 56.400 0.099 0.000 0.849 205 E CB 0.048 29.819 29.700 0.118 0.000 0.774 205 E HN 1.769 nan 8.360 nan 0.000 0.506 206 G N 0.911 109.761 108.800 0.083 0.000 2.911 206 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 206 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 206 G C -0.671 174.255 174.900 0.043 0.000 1.136 206 G CA -0.867 44.268 45.100 0.059 0.000 0.764 206 G HN 0.053 nan 8.290 nan 0.000 0.626 207 L N 1.407 122.653 121.223 0.038 0.000 2.371 207 L HA 0.567 4.907 4.340 0.000 0.000 0.272 207 L C 0.941 177.812 176.870 0.001 0.000 1.124 207 L CA -0.746 54.098 54.840 0.006 0.000 0.816 207 L CB 0.998 43.072 42.059 0.024 0.000 1.129 207 L HN 0.486 nan 8.230 nan 0.000 0.448 208 L N 3.910 125.126 121.223 -0.011 0.000 2.275 208 L HA 0.402 4.742 4.340 0.000 0.000 0.288 208 L C -0.527 176.322 176.870 -0.036 0.000 1.046 208 L CA -0.423 54.411 54.840 -0.010 0.000 0.805 208 L CB 1.537 43.606 42.059 0.017 0.000 1.193 208 L HN 0.393 nan 8.230 nan 0.000 0.426 209 L N 3.124 124.323 121.223 -0.041 0.000 2.313 209 L HA 0.499 4.839 4.340 0.000 0.000 0.283 209 L C -0.170 176.649 176.870 -0.084 0.000 1.013 209 L CA 0.233 55.041 54.840 -0.054 0.000 0.816 209 L CB 1.958 43.997 42.059 -0.032 0.000 1.236 209 L HN 0.440 nan 8.230 nan 0.000 0.419 210 T N 3.056 117.540 114.554 -0.116 0.000 2.767 210 T HA 0.443 4.794 4.350 0.000 0.000 0.284 210 T C -0.292 174.342 174.700 -0.109 0.000 0.973 210 T CA -0.267 61.749 62.100 -0.141 0.000 0.996 210 T CB 0.806 69.543 68.868 -0.219 0.000 0.927 210 T HN 0.634 nan 8.240 nan 0.000 0.456 211 T N 4.866 119.361 114.554 -0.098 0.000 2.758 211 T HA 0.545 4.895 4.350 0.000 0.000 0.285 211 T C -0.256 174.377 174.700 -0.112 0.000 0.981 211 T CA -0.536 61.509 62.100 -0.090 0.000 0.965 211 T CB 0.287 69.113 68.868 -0.070 0.000 0.927 211 T HN 0.321 nan 8.240 nan 0.000 0.448 212 L N 4.500 125.650 121.223 -0.121 0.000 2.341 212 L HA 0.686 5.026 4.340 0.000 0.000 0.278 212 L C -0.029 176.775 176.870 -0.110 0.000 1.005 212 L CA -0.930 53.818 54.840 -0.153 0.000 0.818 212 L CB 1.452 43.389 42.059 -0.204 0.000 1.259 212 L HN 0.600 nan 8.230 nan 0.000 0.418 213 K N 1.652 121.992 120.400 -0.101 0.000 2.527 213 K HA 0.942 5.262 4.320 0.000 0.000 0.260 213 K C -0.418 176.150 176.600 -0.052 0.000 0.937 213 K CA -0.530 55.715 56.287 -0.070 0.000 0.826 213 K CB 2.726 35.190 32.500 -0.059 0.000 1.359 213 K HN 0.686 nan 8.250 nan 0.000 0.434 214 G N 0.672 109.451 108.800 -0.035 0.000 2.240 214 G HA2 0.099 4.059 3.960 0.000 0.000 0.199 214 G HA3 0.099 4.059 3.960 0.000 0.000 0.199 214 G C -1.492 173.405 174.900 -0.006 0.000 1.342 214 G CA -0.534 44.557 45.100 -0.014 0.000 1.145 214 G HN 0.642 nan 8.290 nan 0.000 0.477 215 S N -0.005 115.703 115.700 0.014 0.000 2.571 215 S HA 0.909 5.379 4.470 0.000 0.000 0.284 215 S C 0.308 174.934 174.600 0.043 0.000 1.128 215 S CA 0.593 58.804 58.200 0.017 0.000 0.970 215 S CB 1.319 64.529 63.200 0.017 0.000 1.039 215 S HN 2.354 nan 8.310 nan 0.000 0.485 216 G N 1.465 110.284 108.800 0.032 0.000 2.351 216 G HA2 0.366 4.326 3.960 0.000 0.000 0.279 216 G HA3 0.366 4.326 3.960 0.000 0.000 0.279 216 G C -1.465 173.438 174.900 0.005 0.000 1.297 216 G CA -0.640 44.495 45.100 0.059 0.000 0.886 216 G HN 0.630 nan 8.290 nan 0.000 0.493 217 T N 0.239 114.799 114.554 0.010 0.000 2.855 217 T HA 0.702 5.052 4.350 0.000 0.000 0.281 217 T C -0.048 174.540 174.700 -0.186 0.000 1.007 217 T CA 0.057 62.039 62.100 -0.196 0.000 1.009 217 T CB 1.470 70.115 68.868 -0.372 0.000 0.983 217 T HN 1.716 nan 8.240 nan 0.000 0.455 218 V N -0.082 119.625 119.914 -0.344 0.000 2.735 218 V HA 0.869 4.989 4.120 0.000 0.000 0.310 218 V C -2.021 173.871 176.094 -0.337 0.000 1.061 218 V CA -1.262 60.953 62.300 -0.141 0.000 0.913 218 V CB 1.525 33.351 31.823 0.005 0.000 1.005 218 V HN 0.903 nan 8.190 nan 0.000 0.428 219 W N 4.160 125.528 121.300 0.113 0.000 2.475 219 W HA 0.862 5.522 4.660 0.000 0.000 0.317 219 W C -0.724 175.849 176.519 0.090 0.000 1.046 219 W CA -0.916 56.477 57.345 0.080 0.000 1.215 219 W CB 1.159 30.658 29.460 0.065 0.000 1.335 219 W HN 0.538 nan 8.180 nan 0.000 0.471 220 L N 3.236 124.597 121.223 0.230 0.000 2.333 220 L HA 0.618 4.958 4.340 0.000 0.000 0.269 220 L C 0.044 177.010 176.870 0.160 0.000 1.010 220 L CA -1.370 53.574 54.840 0.173 0.000 0.818 220 L CB 1.734 43.855 42.059 0.104 0.000 1.306 220 L HN 0.474 nan 8.230 nan 0.000 0.430 221 Q N -0.428 119.465 119.800 0.156 0.000 2.345 221 Q HA 0.427 4.767 4.340 0.000 0.000 0.268 221 Q C -0.051 176.024 176.000 0.124 0.000 1.054 221 Q CA -0.710 55.179 55.803 0.143 0.000 0.835 221 Q CB 2.071 30.921 28.738 0.187 0.000 1.339 221 Q HN 0.672 nan 8.270 nan 0.000 0.447 222 S N 1.581 117.345 115.700 0.107 0.000 2.478 222 S HA 0.044 4.514 4.470 0.000 0.000 0.222 222 S C 0.591 175.254 174.600 0.105 0.000 1.008 222 S CA 0.001 58.257 58.200 0.092 0.000 0.928 222 S CB 0.153 63.397 63.200 0.074 0.000 0.781 222 S HN 0.542 nan 8.310 nan 0.000 0.518 223 L N 2.992 124.296 121.223 0.135 0.000 2.502 223 L HA 0.614 4.954 4.340 0.000 0.000 0.247 223 L C -3.091 173.890 176.870 0.185 0.000 1.180 223 L CA -2.634 52.293 54.840 0.146 0.000 0.956 223 L CB 0.795 42.944 42.059 0.150 0.000 1.282 223 L HN -0.131 nan 8.230 nan 0.000 0.470 224 P HA 0.010 nan 4.420 nan 0.000 0.266 224 P C 0.665 177.976 177.300 0.019 0.000 1.195 224 P CA 0.096 63.282 63.100 0.144 0.000 0.768 224 P CB 0.416 32.187 31.700 0.118 0.000 0.838 225 F N 2.888 122.628 119.950 -0.349 0.000 2.161 225 F HA -0.229 4.298 4.527 0.000 0.000 0.300 225 F C 2.099 177.732 175.800 -0.279 0.000 1.089 225 F CA 2.331 59.982 58.000 -0.582 0.000 1.282 225 F CB -0.637 37.710 39.000 -1.088 0.000 1.010 225 F HN 0.284 nan 8.300 nan 0.000 0.485 226 S N -0.232 115.335 115.700 -0.222 0.000 2.402 226 S HA -0.179 4.292 4.470 0.000 0.000 0.229 226 S C 2.204 176.567 174.600 -0.396 0.000 1.021 226 S CA 0.903 58.878 58.200 -0.375 0.000 0.974 226 S CB -0.642 62.197 63.200 -0.603 0.000 0.800 226 S HN 0.519 nan 8.310 nan 0.000 0.484 227 R N 0.510 120.843 120.500 -0.278 0.000 2.062 227 R HA 0.067 4.407 4.340 0.000 0.000 0.229 227 R C 2.356 178.581 176.300 -0.126 0.000 1.128 227 R CA 1.132 57.112 56.100 -0.200 0.000 0.960 227 R CB -0.463 29.803 30.300 -0.055 0.000 0.855 227 R HN 0.428 nan 8.270 nan 0.000 0.432 228 L N 0.808 121.921 121.223 -0.184 0.000 1.989 228 L HA -0.122 4.218 4.340 0.000 0.000 0.211 228 L C 2.243 178.942 176.870 -0.285 0.000 1.071 228 L CA 2.324 57.053 54.840 -0.184 0.000 0.749 228 L CB -0.691 41.262 42.059 -0.177 0.000 0.890 228 L HN 0.250 nan 8.230 nan 0.000 0.431 229 A N -0.703 121.816 122.820 -0.502 0.000 1.873 229 A HA -0.018 4.302 4.320 0.000 0.000 0.215 229 A C 2.350 179.624 177.584 -0.516 0.000 1.186 229 A CA 1.432 53.186 52.037 -0.472 0.000 0.616 229 A CB -1.640 17.017 19.000 -0.572 0.000 0.823 229 A HN 0.530 nan 8.150 nan 0.000 0.442 230 G N -0.502 107.768 108.800 -0.884 0.000 2.442 230 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 230 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 230 G C 1.717 176.406 174.900 -0.351 0.000 1.141 230 G CA 1.378 45.622 45.100 -1.425 0.000 0.763 230 G HN 0.532 nan 8.290 nan 0.000 0.554 231 R N 0.330 120.813 120.500 -0.029 0.000 2.090 231 R HA 0.184 4.524 4.340 0.000 0.000 0.228 231 R C 2.429 178.693 176.300 -0.060 0.000 1.110 231 R CA 0.864 56.947 56.100 -0.029 0.000 0.973 231 R CB -0.568 29.713 30.300 -0.031 0.000 0.869 231 R HN 0.407 nan 8.270 nan 0.000 0.440 232 I N -0.287 120.252 120.570 -0.051 0.000 2.286 232 I HA -0.273 3.897 4.170 0.000 0.000 0.248 232 I C 1.835 178.010 176.117 0.098 0.000 1.115 232 I CA 1.315 62.616 61.300 0.003 0.000 1.392 232 I CB -0.284 37.717 38.000 0.001 0.000 1.065 232 I HN 0.234 nan 8.210 nan 0.000 0.418 233 Y N 1.348 121.633 120.300 -0.025 0.000 2.200 233 Y HA -0.311 4.239 4.550 0.000 0.000 0.290 233 Y C 2.353 178.343 175.900 0.149 0.000 1.137 233 Y CA 1.938 60.101 58.100 0.105 0.000 1.163 233 Y CB -0.284 38.121 38.460 -0.092 0.000 0.988 233 Y HN 0.222 nan 8.280 nan 0.000 0.518 234 D N 0.037 120.518 120.400 0.135 0.000 2.123 234 D HA -0.208 4.432 4.640 0.000 0.000 0.196 234 D C 1.957 178.259 176.300 0.004 0.000 0.992 234 D CA 1.507 55.549 54.000 0.070 0.000 0.833 234 D CB -0.027 40.788 40.800 0.025 0.000 0.954 234 D HN 0.482 nan 8.370 nan 0.000 0.455 235 A N -0.200 122.611 122.820 -0.014 0.000 2.072 235 A HA 0.007 4.327 4.320 0.000 0.000 0.216 235 A C 1.491 179.047 177.584 -0.046 0.000 1.156 235 A CA 1.298 53.311 52.037 -0.040 0.000 0.701 235 A CB -0.095 18.871 19.000 -0.057 0.000 0.816 235 A HN 0.351 nan 8.150 nan 0.000 0.458 236 T N -3.348 111.187 114.554 -0.032 0.000 3.444 236 T HA 0.694 5.044 4.350 0.000 0.000 0.265 236 T C -0.536 173.920 174.700 -0.406 0.000 1.537 236 T CA -0.540 61.453 62.100 -0.179 0.000 1.530 236 T CB -0.818 67.913 68.868 -0.228 0.000 0.958 236 T HN 0.074 nan 8.240 nan 0.000 0.684 237 F N 0.000 119.834 119.950 -0.194 0.000 2.286 237 F HA 0.000 4.527 4.527 0.000 0.000 0.279 237 F CA 0.000 57.870 58.000 -0.217 0.000 1.383 237 F CB 0.000 38.738 39.000 -0.437 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574