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 1coz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVITYGTF DLLHWGHIKL LERAKQLGDY LVVAISTDEF NLQKQKKAYH DATA SEQUENCE SYEHRKLILE TIRYVDEVIP EKNWEQKKQD IIDHNIDVFV MGDDWEGKFD DATA SEQUENCE FLKDQCEVVY LPRTEGISTT KIKEEI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 K N 4.910 125.318 120.400 0.014 0.000 2.250 2 K HA 0.369 4.695 4.320 0.010 0.000 0.285 2 K C -0.942 175.684 176.600 0.044 0.000 1.097 2 K CA -0.195 56.105 56.287 0.021 0.000 0.913 2 K CB 0.684 33.198 32.500 0.023 0.000 1.179 2 K HN 0.568 nan 8.250 nan 0.000 0.462 3 K N 2.551 122.971 120.400 0.034 0.000 2.172 3 K HA 0.299 4.624 4.320 0.010 0.000 0.276 3 K C -0.681 175.957 176.600 0.063 0.000 1.013 3 K CA -0.803 55.526 56.287 0.071 0.000 0.913 3 K CB 1.789 34.304 32.500 0.025 0.000 1.055 3 K HN 0.200 nan 8.250 nan 0.000 0.461 4 V N 4.063 124.019 119.914 0.069 0.000 2.715 4 V HA 0.535 4.661 4.120 0.010 0.000 0.310 4 V C -0.365 175.710 176.094 -0.032 0.000 1.054 4 V CA -0.972 61.334 62.300 0.010 0.000 0.928 4 V CB 1.844 33.656 31.823 -0.018 0.000 1.007 4 V HN 0.719 nan 8.190 nan 0.000 0.437 5 I N 1.889 122.410 120.570 -0.082 0.000 2.865 5 I HA 0.771 4.947 4.170 0.010 0.000 0.302 5 I C -0.734 175.194 176.117 -0.314 0.000 1.140 5 I CA 0.057 61.245 61.300 -0.187 0.000 1.021 5 I CB 2.609 40.534 38.000 -0.124 0.000 1.233 5 I HN 0.760 nan 8.210 nan 0.000 0.427 6 T N 3.968 118.278 114.554 -0.406 0.000 2.889 6 T HA 0.578 4.933 4.350 0.010 0.000 0.315 6 T C -1.893 172.579 174.700 -0.380 0.000 1.291 6 T CA -0.249 61.638 62.100 -0.354 0.000 1.028 6 T CB 0.897 69.650 68.868 -0.192 0.000 1.235 6 T HN 0.368 nan 8.240 nan 0.000 0.491 7 Y N 0.760 120.922 120.300 -0.229 0.000 2.485 7 Y HA 0.816 5.371 4.550 0.010 0.000 0.345 7 Y C 0.842 176.717 175.900 -0.041 0.000 0.998 7 Y CA -0.078 57.957 58.100 -0.109 0.000 1.059 7 Y CB 2.581 40.922 38.460 -0.199 0.000 1.234 7 Y HN 1.062 nan 8.280 nan 0.000 0.461 8 G N -0.176 108.734 108.800 0.185 0.000 2.342 8 G HA2 0.337 4.302 3.960 0.010 0.000 0.297 8 G HA3 0.337 4.302 3.960 0.010 0.000 0.297 8 G C -0.346 174.547 174.900 -0.011 0.000 1.313 8 G CA -0.410 44.647 45.100 -0.073 0.000 0.830 8 G HN 0.413 nan 8.290 nan 0.000 0.506 9 T N -0.279 114.152 114.554 -0.204 0.000 3.046 9 T HA 0.222 4.578 4.350 0.010 0.000 0.242 9 T C 0.731 175.446 174.700 0.025 0.000 1.018 9 T CA 0.808 62.893 62.100 -0.025 0.000 1.131 9 T CB -0.213 68.645 68.868 -0.016 0.000 0.904 9 T HN 0.858 nan 8.240 nan 0.000 0.459 10 F N 2.387 122.215 119.950 -0.204 0.000 2.866 10 F HA -0.200 4.333 4.527 0.010 0.000 0.254 10 F C 1.008 176.744 175.800 -0.106 0.000 1.009 10 F CA 0.117 57.846 58.000 -0.451 0.000 0.907 10 F CB -1.923 36.820 39.000 -0.428 0.000 0.859 10 F HN 0.180 nan 8.300 nan 0.000 0.842 11 D N 0.794 121.287 120.400 0.155 0.000 2.107 11 D HA 0.008 4.654 4.640 0.010 0.000 0.204 11 D C 0.881 177.414 176.300 0.389 0.000 0.978 11 D CA 1.348 55.507 54.000 0.265 0.000 0.852 11 D CB 0.176 41.106 40.800 0.217 0.000 1.008 11 D HN 0.387 nan 8.370 nan 0.000 0.458 12 L N 1.781 123.226 121.223 0.371 0.000 2.417 12 L HA 0.279 4.625 4.340 0.010 0.000 0.258 12 L C -0.520 176.582 176.870 0.386 0.000 1.088 12 L CA -1.046 54.010 54.840 0.361 0.000 0.975 12 L CB 1.240 43.442 42.059 0.238 0.000 1.341 12 L HN 0.106 nan 8.230 nan 0.000 0.431 13 L N 4.102 125.527 121.223 0.338 0.000 2.706 13 L HA -0.069 4.277 4.340 0.010 0.000 0.282 13 L C 0.277 177.306 176.870 0.265 0.000 1.219 13 L CA 1.010 56.049 54.840 0.333 0.000 0.935 13 L CB -0.391 41.783 42.059 0.191 0.000 1.204 13 L HN 0.544 nan 8.230 nan 0.000 0.491 14 H N 2.356 121.546 119.070 0.201 0.000 2.908 14 H HA 0.404 4.966 4.556 0.009 0.000 0.350 14 H C 0.369 175.717 175.328 0.034 0.000 1.217 14 H CA -0.588 55.475 56.048 0.027 0.000 1.168 14 H CB 0.062 29.672 29.762 -0.253 0.000 1.891 14 H HN 0.527 nan 8.280 nan 0.000 0.566 15 W N 0.286 121.713 121.300 0.211 0.000 2.387 15 W HA 0.019 4.686 4.660 0.011 0.000 0.272 15 W C 1.176 177.792 176.519 0.162 0.000 1.224 15 W CA 0.818 58.253 57.345 0.151 0.000 1.210 15 W CB -1.582 27.943 29.460 0.108 0.000 1.125 15 W HN 0.714 nan 8.180 nan 0.000 0.572 16 G N 0.730 109.414 108.800 -0.194 0.000 2.394 16 G HA2 -0.244 3.722 3.960 0.010 0.000 0.215 16 G HA3 -0.244 3.722 3.960 0.010 0.000 0.215 16 G C 1.258 176.137 174.900 -0.035 0.000 1.165 16 G CA 1.240 46.244 45.100 -0.160 0.000 0.784 16 G HN 0.437 nan 8.290 nan 0.000 0.535 17 H N -0.163 118.786 119.070 -0.201 0.000 2.353 17 H HA -0.028 4.533 4.556 0.010 0.000 0.300 17 H C 2.602 177.977 175.328 0.077 0.000 1.090 17 H CA 0.686 56.698 56.048 -0.060 0.000 1.327 17 H CB 0.152 29.851 29.762 -0.105 0.000 1.383 17 H HN 0.179 nan 8.280 nan 0.000 0.508 18 I N 1.098 121.792 120.570 0.207 0.000 2.179 18 I HA -0.233 3.943 4.170 0.010 0.000 0.242 18 I C 2.152 178.344 176.117 0.127 0.000 1.088 18 I CA 1.280 62.701 61.300 0.202 0.000 1.357 18 I CB -0.709 37.438 38.000 0.244 0.000 1.051 18 I HN 0.204 nan 8.210 nan 0.000 0.409 19 K N 0.413 120.888 120.400 0.126 0.000 2.147 19 K HA -0.097 4.229 4.320 0.010 0.000 0.205 19 K C 2.014 178.621 176.600 0.012 0.000 1.049 19 K CA 0.661 56.988 56.287 0.067 0.000 0.936 19 K CB -0.531 32.040 32.500 0.119 0.000 0.722 19 K HN 0.273 nan 8.250 nan 0.000 0.446 20 L N 0.973 122.230 121.223 0.057 0.000 2.023 20 L HA -0.110 4.236 4.340 0.010 0.000 0.205 20 L C 2.037 178.898 176.870 -0.015 0.000 1.073 20 L CA 1.411 56.283 54.840 0.054 0.000 0.745 20 L CB -0.808 41.335 42.059 0.140 0.000 0.900 20 L HN 0.112 nan 8.230 nan 0.000 0.435 21 L N 0.017 121.232 121.223 -0.014 0.000 2.079 21 L HA -0.241 4.105 4.340 0.010 0.000 0.210 21 L C 2.623 179.269 176.870 -0.374 0.000 1.081 21 L CA 1.532 56.305 54.840 -0.111 0.000 0.752 21 L CB -0.482 41.566 42.059 -0.018 0.000 0.896 21 L HN 0.432 nan 8.230 nan 0.000 0.433 22 E N 0.595 120.444 120.200 -0.584 0.000 2.028 22 E HA -0.222 4.134 4.350 0.010 0.000 0.191 22 E C 2.368 178.698 176.600 -0.450 0.000 0.988 22 E CA 1.118 56.928 56.400 -0.985 0.000 0.799 22 E CB 0.094 29.396 29.700 -0.663 0.000 0.755 22 E HN 0.386 nan 8.360 nan 0.000 0.447 23 R N 0.055 120.414 120.500 -0.235 0.000 2.092 23 R HA -0.059 4.287 4.340 0.010 0.000 0.231 23 R C 2.405 178.641 176.300 -0.107 0.000 1.119 23 R CA 0.966 56.991 56.100 -0.126 0.000 0.970 23 R CB -0.251 30.014 30.300 -0.058 0.000 0.864 23 R HN 0.174 nan 8.270 nan 0.000 0.440 24 A N 1.585 124.336 122.820 -0.116 0.000 1.877 24 A HA -0.215 4.111 4.320 0.010 0.000 0.216 24 A C 2.063 179.592 177.584 -0.092 0.000 1.186 24 A CA 1.574 53.555 52.037 -0.094 0.000 0.620 24 A CB -0.303 18.639 19.000 -0.097 0.000 0.822 24 A HN 0.070 nan 8.150 nan 0.000 0.443 25 K N 0.777 121.104 120.400 -0.123 0.000 2.103 25 K HA -0.208 4.118 4.320 0.010 0.000 0.207 25 K C 2.095 178.666 176.600 -0.048 0.000 1.048 25 K CA 2.036 58.278 56.287 -0.075 0.000 0.930 25 K CB -0.514 31.956 32.500 -0.051 0.000 0.716 25 K HN 0.738 nan 8.250 nan 0.000 0.444 26 Q N -0.403 119.354 119.800 -0.072 0.000 2.541 26 Q HA -0.062 4.284 4.340 0.010 0.000 0.215 26 Q C 0.666 176.654 176.000 -0.019 0.000 0.977 26 Q CA 0.676 56.457 55.803 -0.036 0.000 0.934 26 Q CB 0.065 28.777 28.738 -0.043 0.000 0.988 26 Q HN 0.127 nan 8.270 nan 0.000 0.521 27 L N -0.045 121.165 121.223 -0.022 0.000 2.607 27 L HA 0.430 4.776 4.340 0.010 0.000 0.228 27 L C 0.771 177.642 176.870 0.002 0.000 1.123 27 L CA 0.685 55.519 54.840 -0.010 0.000 0.890 27 L CB 0.593 42.641 42.059 -0.018 0.000 1.103 27 L HN 0.394 nan 8.230 nan 0.000 0.468 28 G N -2.258 106.548 108.800 0.009 0.000 2.753 28 G HA2 0.279 4.245 3.960 0.010 0.000 0.303 28 G HA3 0.279 4.245 3.960 0.010 0.000 0.303 28 G C -0.560 174.365 174.900 0.042 0.000 1.242 28 G CA -0.175 44.941 45.100 0.027 0.000 0.810 28 G HN -0.097 nan 8.290 nan 0.000 0.515 29 D N -1.343 119.100 120.400 0.071 0.000 2.454 29 D HA 0.183 4.829 4.640 0.010 0.000 0.214 29 D C -0.842 175.554 176.300 0.159 0.000 1.088 29 D CA 0.596 54.651 54.000 0.092 0.000 0.855 29 D CB 1.497 42.348 40.800 0.085 0.000 1.025 29 D HN 0.158 nan 8.370 nan 0.000 0.502 30 Y N 1.054 121.346 120.300 -0.014 0.000 2.401 30 Y HA 0.410 4.965 4.550 0.010 0.000 0.330 30 Y C -1.924 173.952 175.900 -0.040 0.000 1.071 30 Y CA -1.227 56.860 58.100 -0.022 0.000 1.049 30 Y CB 1.489 39.938 38.460 -0.017 0.000 1.239 30 Y HN -0.249 nan 8.280 nan 0.000 0.437 31 L N 7.183 128.304 121.223 -0.170 0.000 2.305 31 L HA 0.779 5.125 4.340 0.010 0.000 0.284 31 L C -1.677 175.058 176.870 -0.225 0.000 1.013 31 L CA -0.642 54.114 54.840 -0.140 0.000 0.819 31 L CB 1.369 43.343 42.059 -0.143 0.000 1.227 31 L HN 0.445 nan 8.230 nan 0.000 0.417 32 V N 5.795 125.629 119.914 -0.133 0.000 2.435 32 V HA 0.543 4.669 4.120 0.010 0.000 0.290 32 V C -0.389 175.536 176.094 -0.281 0.000 1.030 32 V CA -0.676 61.513 62.300 -0.186 0.000 0.881 32 V CB 1.776 33.503 31.823 -0.161 0.000 0.983 32 V HN 0.516 nan 8.190 nan 0.000 0.445 33 V N 3.955 123.683 119.914 -0.310 0.000 2.378 33 V HA 0.701 4.827 4.120 0.010 0.000 0.288 33 V C 0.377 176.273 176.094 -0.329 0.000 1.016 33 V CA -0.624 61.466 62.300 -0.349 0.000 0.840 33 V CB 1.568 33.139 31.823 -0.420 0.000 0.994 33 V HN 0.965 nan 8.190 nan 0.000 0.431 34 A N 7.136 129.693 122.820 -0.437 0.000 2.252 34 A HA 0.837 5.163 4.320 0.010 0.000 0.309 34 A C -0.270 177.273 177.584 -0.069 0.000 1.285 34 A CA -0.424 51.409 52.037 -0.339 0.000 0.900 34 A CB 0.201 18.780 19.000 -0.702 0.000 1.157 34 A HN 0.990 nan 8.150 nan 0.000 0.536 35 I N 0.060 120.679 120.570 0.082 0.000 2.530 35 I HA 0.561 4.737 4.170 0.010 0.000 0.297 35 I C 0.000 176.287 176.117 0.284 0.000 1.011 35 I CA -0.591 60.833 61.300 0.206 0.000 1.107 35 I CB 2.053 40.160 38.000 0.180 0.000 1.285 35 I HN 0.356 nan 8.210 nan 0.000 0.436 36 S N 3.923 119.773 115.700 0.250 0.000 2.563 36 S HA 0.076 4.552 4.470 0.010 0.000 0.294 36 S C 0.643 175.398 174.600 0.260 0.000 1.279 36 S CA -0.109 58.245 58.200 0.256 0.000 1.069 36 S CB 0.049 63.310 63.200 0.102 0.000 0.828 36 S HN 0.861 nan 8.310 nan 0.000 0.497 37 T N 0.626 115.266 114.554 0.142 0.000 2.788 37 T HA 0.180 4.536 4.350 0.010 0.000 0.287 37 T C 0.649 175.385 174.700 0.060 0.000 1.007 37 T CA -0.755 61.304 62.100 -0.068 0.000 1.005 37 T CB 0.469 69.181 68.868 -0.261 0.000 1.012 37 T HN 0.457 nan 8.240 nan 0.000 0.530 38 D N 0.507 120.927 120.400 0.033 0.000 2.178 38 D HA -0.060 4.586 4.640 0.010 0.000 0.202 38 D C 1.889 178.209 176.300 0.034 0.000 0.974 38 D CA 1.060 55.088 54.000 0.046 0.000 0.841 38 D CB -0.056 40.767 40.800 0.039 0.000 0.953 38 D HN 0.658 nan 8.370 nan 0.000 0.478 39 E N 0.225 120.439 120.200 0.024 0.000 2.072 39 E HA -0.114 4.242 4.350 0.010 0.000 0.191 39 E C 1.687 178.361 176.600 0.125 0.000 0.985 39 E CA 0.331 56.758 56.400 0.045 0.000 0.801 39 E CB -0.339 29.369 29.700 0.012 0.000 0.750 39 E HN 0.180 nan 8.360 nan 0.000 0.452 40 F N 1.560 121.468 119.950 -0.071 0.000 2.146 40 F HA -0.073 4.458 4.527 0.006 0.000 0.298 40 F C 1.487 177.250 175.800 -0.062 0.000 1.096 40 F CA 1.296 59.244 58.000 -0.087 0.000 1.275 40 F CB -0.638 38.279 39.000 -0.138 0.000 1.008 40 F HN 0.012 nan 8.300 nan 0.000 0.480 41 N N 0.223 118.897 118.700 -0.044 0.000 2.166 41 N HA -0.200 4.546 4.740 0.010 0.000 0.186 41 N C 2.142 177.619 175.510 -0.055 0.000 1.019 41 N CA 0.981 53.958 53.050 -0.121 0.000 0.856 41 N CB -0.191 38.273 38.487 -0.038 0.000 0.993 41 N HN 0.296 nan 8.380 nan 0.000 0.426 42 L N 1.297 122.523 121.223 0.004 0.000 2.046 42 L HA -0.221 4.125 4.340 0.010 0.000 0.208 42 L C 2.091 178.982 176.870 0.034 0.000 1.077 42 L CA 1.498 56.349 54.840 0.020 0.000 0.747 42 L CB -0.222 41.856 42.059 0.032 0.000 0.896 42 L HN 0.308 nan 8.230 nan 0.000 0.432 43 Q N -0.398 119.441 119.800 0.065 0.000 2.170 43 Q HA -0.226 4.120 4.340 0.010 0.000 0.203 43 Q C 1.777 177.827 176.000 0.084 0.000 0.976 43 Q CA 1.459 57.331 55.803 0.114 0.000 0.858 43 Q CB 0.089 28.968 28.738 0.236 0.000 0.907 43 Q HN 0.461 nan 8.270 nan 0.000 0.433 44 K N 0.152 120.530 120.400 -0.037 0.000 2.444 44 K HA 0.015 4.341 4.320 0.010 0.000 0.193 44 K C -0.009 176.597 176.600 0.010 0.000 1.024 44 K CA 0.092 56.360 56.287 -0.031 0.000 1.077 44 K CB 0.404 32.761 32.500 -0.238 0.000 0.833 44 K HN 0.156 nan 8.250 nan 0.000 0.517 45 Q N 0.482 120.287 119.800 0.008 0.000 2.481 45 Q HA -0.197 4.149 4.340 0.010 0.000 0.272 45 Q C -0.604 175.402 176.000 0.010 0.000 1.157 45 Q CA 0.761 56.574 55.803 0.017 0.000 0.935 45 Q CB -1.051 27.706 28.738 0.031 0.000 1.338 45 Q HN -0.003 nan 8.270 nan 0.000 0.494 46 K N 1.227 121.621 120.400 -0.010 0.000 2.592 46 K HA 0.205 4.531 4.320 0.010 0.000 0.212 46 K C -1.055 175.542 176.600 -0.006 0.000 1.013 46 K CA -0.526 55.758 56.287 -0.006 0.000 1.034 46 K CB 0.806 33.294 32.500 -0.020 0.000 1.292 46 K HN -0.104 nan 8.250 nan 0.000 0.521 47 K N 2.452 122.858 120.400 0.010 0.000 2.339 47 K HA 0.384 4.710 4.320 0.010 0.000 0.286 47 K C -0.776 175.844 176.600 0.033 0.000 1.050 47 K CA -0.145 56.150 56.287 0.015 0.000 0.956 47 K CB 1.037 33.545 32.500 0.012 0.000 0.990 47 K HN 0.700 nan 8.250 nan 0.000 0.475 48 A N 4.335 127.177 122.820 0.036 0.000 2.327 48 A HA 0.136 4.462 4.320 0.010 0.000 0.283 48 A C 0.629 178.236 177.584 0.038 0.000 1.127 48 A CA -0.442 51.636 52.037 0.068 0.000 0.810 48 A CB 0.288 19.342 19.000 0.091 0.000 1.066 48 A HN 0.862 nan 8.150 nan 0.000 0.492 49 Y N 2.008 122.294 120.300 -0.023 0.000 2.114 49 Y HA -0.120 4.437 4.550 0.010 0.000 0.284 49 Y C 0.969 176.802 175.900 -0.112 0.000 1.143 49 Y CA 2.077 60.108 58.100 -0.115 0.000 1.135 49 Y CB -0.399 37.920 38.460 -0.235 0.000 0.980 49 Y HN 0.768 nan 8.280 nan 0.000 0.499 50 H N -0.230 118.896 119.070 0.093 0.000 2.525 50 H HA 0.310 4.872 4.556 0.010 0.000 0.339 50 H C 0.495 175.843 175.328 0.033 0.000 1.109 50 H CA -0.279 55.812 56.048 0.070 0.000 1.352 50 H CB 0.909 30.784 29.762 0.187 0.000 1.461 50 H HN 0.178 nan 8.280 nan 0.000 0.533 51 S N 1.824 117.609 115.700 0.143 0.000 2.596 51 S HA -0.111 4.365 4.470 0.010 0.000 0.260 51 S C 1.224 175.865 174.600 0.069 0.000 1.336 51 S CA -0.496 57.730 58.200 0.044 0.000 0.993 51 S CB 0.466 63.611 63.200 -0.092 0.000 0.923 51 S HN 0.766 nan 8.310 nan 0.000 0.567 52 Y N 1.070 121.354 120.300 -0.026 0.000 2.165 52 Y HA -0.124 4.432 4.550 0.011 0.000 0.286 52 Y C 2.372 178.250 175.900 -0.038 0.000 1.155 52 Y CA 2.259 60.353 58.100 -0.011 0.000 1.164 52 Y CB -0.383 38.070 38.460 -0.012 0.000 0.978 52 Y HN 0.729 nan 8.280 nan 0.000 0.513 53 E N -0.219 119.911 120.200 -0.116 0.000 2.118 53 E HA -0.229 4.127 4.350 0.010 0.000 0.195 53 E C 2.029 178.516 176.600 -0.189 0.000 0.992 53 E CA 1.948 58.219 56.400 -0.216 0.000 0.804 53 E CB -0.492 29.100 29.700 -0.181 0.000 0.741 53 E HN 0.768 nan 8.360 nan 0.000 0.458 54 H N -0.687 118.331 119.070 -0.086 0.000 2.470 54 H HA 0.140 4.703 4.556 0.011 0.000 0.289 54 H C 2.239 177.474 175.328 -0.156 0.000 1.033 54 H CA 0.349 56.334 56.048 -0.104 0.000 1.331 54 H CB 0.323 30.051 29.762 -0.056 0.000 1.414 54 H HN -0.032 nan 8.280 nan 0.000 0.545 55 R N 0.826 121.306 120.500 -0.033 0.000 2.092 55 R HA -0.095 4.251 4.340 0.010 0.000 0.231 55 R C 2.238 178.430 176.300 -0.181 0.000 1.119 55 R CA 1.069 57.126 56.100 -0.071 0.000 0.970 55 R CB 0.032 30.330 30.300 -0.005 0.000 0.864 55 R HN 0.233 nan 8.270 nan 0.000 0.440 56 K N 1.350 121.560 120.400 -0.318 0.000 2.025 56 K HA -0.113 4.213 4.320 0.010 0.000 0.207 56 K C 2.130 178.599 176.600 -0.219 0.000 1.049 56 K CA 1.001 57.077 56.287 -0.352 0.000 0.933 56 K CB -0.158 32.007 32.500 -0.557 0.000 0.714 56 K HN 0.128 nan 8.250 nan 0.000 0.438 57 L N 1.210 122.337 121.223 -0.160 0.000 2.013 57 L HA -0.214 4.132 4.340 0.010 0.000 0.212 57 L C 2.232 179.036 176.870 -0.110 0.000 1.073 57 L CA 1.588 56.369 54.840 -0.098 0.000 0.753 57 L CB -0.219 41.825 42.059 -0.024 0.000 0.890 57 L HN 0.298 nan 8.230 nan 0.000 0.432 58 I N -0.498 120.001 120.570 -0.118 0.000 2.315 58 I HA -0.310 3.866 4.170 0.010 0.000 0.248 58 I C 2.428 178.463 176.117 -0.137 0.000 1.117 58 I CA 1.016 62.244 61.300 -0.120 0.000 1.404 58 I CB -0.178 37.748 38.000 -0.122 0.000 1.071 58 I HN 0.309 nan 8.210 nan 0.000 0.419 59 L N 0.408 121.526 121.223 -0.175 0.000 2.141 59 L HA -0.185 4.161 4.340 0.010 0.000 0.209 59 L C 2.265 179.012 176.870 -0.205 0.000 1.094 59 L CA 1.349 56.051 54.840 -0.229 0.000 0.763 59 L CB -0.408 41.456 42.059 -0.324 0.000 0.908 59 L HN 0.278 nan 8.230 nan 0.000 0.437 60 E N -0.865 119.228 120.200 -0.177 0.000 2.409 60 E HA -0.168 4.188 4.350 0.010 0.000 0.198 60 E C 1.798 178.316 176.600 -0.138 0.000 1.024 60 E CA 1.423 57.729 56.400 -0.156 0.000 0.861 60 E CB 0.027 29.649 29.700 -0.131 0.000 0.788 60 E HN 0.544 nan 8.360 nan 0.000 0.521 61 T N -1.398 113.078 114.554 -0.130 0.000 3.060 61 T HA 0.097 4.453 4.350 0.010 0.000 0.249 61 T C 0.811 175.430 174.700 -0.135 0.000 1.079 61 T CA -0.333 61.697 62.100 -0.117 0.000 1.013 61 T CB 0.097 68.907 68.868 -0.097 0.000 0.975 61 T HN -0.146 nan 8.240 nan 0.000 0.518 62 I N 2.761 123.241 120.570 -0.150 0.000 2.496 62 I HA 0.299 4.475 4.170 0.010 0.000 0.285 62 I C 1.630 177.607 176.117 -0.234 0.000 1.080 62 I CA -0.260 60.936 61.300 -0.174 0.000 1.404 62 I CB 0.741 38.665 38.000 -0.126 0.000 1.403 62 I HN 0.224 nan 8.210 nan 0.000 0.539 63 R N 4.045 124.332 120.500 -0.355 0.000 2.117 63 R HA -0.215 4.131 4.340 0.010 0.000 0.243 63 R C 1.340 177.441 176.300 -0.332 0.000 1.143 63 R CA 1.828 57.697 56.100 -0.385 0.000 0.968 63 R CB -0.243 29.750 30.300 -0.511 0.000 0.863 63 R HN 0.574 nan 8.270 nan 0.000 0.444 64 Y N -0.146 120.090 120.300 -0.107 0.000 2.439 64 Y HA 0.008 4.563 4.550 0.010 0.000 0.292 64 Y C 0.895 176.686 175.900 -0.181 0.000 1.130 64 Y CA -0.074 57.952 58.100 -0.123 0.000 1.254 64 Y CB -0.072 38.326 38.460 -0.103 0.000 1.000 64 Y HN -0.219 nan 8.280 nan 0.000 0.554 65 V N 2.014 121.875 119.914 -0.087 0.000 2.432 65 V HA 0.042 4.168 4.120 0.010 0.000 0.275 65 V C 0.493 176.432 176.094 -0.259 0.000 1.043 65 V CA -0.438 61.748 62.300 -0.190 0.000 0.925 65 V CB 1.382 33.072 31.823 -0.221 0.000 0.985 65 V HN 0.271 nan 8.190 nan 0.000 0.466 66 D N 2.939 123.105 120.400 -0.390 0.000 2.324 66 D HA 0.108 4.753 4.640 0.010 0.000 0.212 66 D C 0.651 176.690 176.300 -0.434 0.000 0.984 66 D CA 0.665 54.325 54.000 -0.567 0.000 0.885 66 D CB 1.251 41.283 40.800 -1.281 0.000 0.996 66 D HN 0.715 nan 8.370 nan 0.000 0.505 67 E N 0.111 120.103 120.200 -0.347 0.000 2.372 67 E HA 0.368 4.724 4.350 0.010 0.000 0.279 67 E C -1.898 174.592 176.600 -0.184 0.000 0.946 67 E CA -0.505 55.791 56.400 -0.173 0.000 0.769 67 E CB 2.628 32.319 29.700 -0.015 0.000 1.230 67 E HN -0.311 nan 8.360 nan 0.000 0.442 68 V N 5.003 124.829 119.914 -0.146 0.000 2.483 68 V HA 0.498 4.623 4.120 0.010 0.000 0.297 68 V C -0.037 176.006 176.094 -0.086 0.000 1.027 68 V CA -0.561 61.644 62.300 -0.158 0.000 0.855 68 V CB 1.171 32.887 31.823 -0.179 0.000 0.995 68 V HN 0.582 nan 8.190 nan 0.000 0.424 69 I N 3.116 123.629 120.570 -0.094 0.000 2.957 69 I HA 0.801 4.977 4.170 0.010 0.000 0.310 69 I C -2.703 173.457 176.117 0.071 0.000 1.063 69 I CA -2.765 58.524 61.300 -0.017 0.000 1.033 69 I CB 2.775 40.712 38.000 -0.105 0.000 1.230 69 I HN 0.356 nan 8.210 nan 0.000 0.447 70 P HA 0.169 nan 4.420 nan 0.000 0.284 70 P C -1.272 176.049 177.300 0.035 0.000 1.253 70 P CA -0.031 63.122 63.100 0.089 0.000 0.800 70 P CB 1.257 32.890 31.700 -0.111 0.000 0.961 71 E N 2.822 123.068 120.200 0.078 0.000 2.081 71 E HA 0.135 4.491 4.350 0.010 0.000 0.276 71 E C 0.221 176.775 176.600 -0.076 0.000 0.950 71 E CA -0.471 55.978 56.400 0.082 0.000 0.776 71 E CB 0.611 30.463 29.700 0.254 0.000 1.094 71 E HN 0.289 nan 8.360 nan 0.000 0.402 72 K N 2.917 123.143 120.400 -0.289 0.000 2.348 72 K HA 0.104 4.430 4.320 0.010 0.000 0.194 72 K C -0.049 175.923 176.600 -1.047 0.000 1.052 72 K CA 0.222 56.233 56.287 -0.459 0.000 1.004 72 K CB 0.204 32.548 32.500 -0.260 0.000 0.873 72 K HN 0.490 nan 8.250 nan 0.000 0.523 73 N N -2.190 115.810 118.700 -1.167 0.000 3.020 73 N HA 0.100 4.846 4.740 0.010 0.000 0.248 73 N C -0.609 174.500 175.510 -0.669 0.000 1.480 73 N CA -0.931 51.405 53.050 -1.191 0.000 0.874 73 N CB -0.199 38.033 38.487 -0.424 0.000 1.433 73 N HN -0.111 nan 8.380 nan 0.000 0.530 74 W N -0.391 120.817 121.300 -0.153 0.000 2.518 74 W HA 0.196 4.859 4.660 0.005 0.000 0.273 74 W C 1.364 177.905 176.519 0.036 0.000 1.247 74 W CA 0.170 57.568 57.345 0.089 0.000 1.288 74 W CB 0.204 29.790 29.460 0.210 0.000 1.107 74 W HN 0.514 nan 8.180 nan 0.000 0.586 75 E N 0.627 120.950 120.200 0.206 0.000 2.435 75 E HA -0.132 4.224 4.350 0.010 0.000 0.195 75 E C 1.988 178.640 176.600 0.087 0.000 1.029 75 E CA 0.773 57.256 56.400 0.139 0.000 0.865 75 E CB -0.293 29.464 29.700 0.095 0.000 0.833 75 E HN 0.623 nan 8.360 nan 0.000 0.510 76 Q N 0.759 120.582 119.800 0.038 0.000 2.436 76 Q HA -0.059 4.287 4.340 0.010 0.000 0.209 76 Q C 1.518 177.564 176.000 0.076 0.000 0.965 76 Q CA 0.728 56.557 55.803 0.043 0.000 0.910 76 Q CB -0.152 28.597 28.738 0.019 0.000 0.980 76 Q HN 0.059 nan 8.270 nan 0.000 0.491 77 K N 1.435 121.857 120.400 0.037 0.000 2.059 77 K HA -0.229 4.097 4.320 0.010 0.000 0.212 77 K C 2.076 178.698 176.600 0.036 0.000 1.050 77 K CA 1.979 58.266 56.287 0.000 0.000 0.927 77 K CB -0.166 32.210 32.500 -0.207 0.000 0.714 77 K HN 0.232 nan 8.250 nan 0.000 0.447 78 K N 1.042 121.477 120.400 0.059 0.000 2.097 78 K HA -0.238 4.088 4.320 0.010 0.000 0.206 78 K C 2.289 178.923 176.600 0.056 0.000 1.049 78 K CA 1.516 57.832 56.287 0.049 0.000 0.933 78 K CB 0.044 32.617 32.500 0.121 0.000 0.717 78 K HN -0.045 nan 8.250 nan 0.000 0.442 79 Q N 0.887 120.729 119.800 0.070 0.000 2.172 79 Q HA -0.110 4.236 4.340 0.010 0.000 0.200 79 Q C 1.177 177.230 176.000 0.089 0.000 0.964 79 Q CA 1.691 57.530 55.803 0.061 0.000 0.855 79 Q CB 0.029 28.797 28.738 0.050 0.000 0.918 79 Q HN 0.339 nan 8.270 nan 0.000 0.444 80 D N -0.513 119.975 120.400 0.147 0.000 2.117 80 D HA -0.126 4.520 4.640 0.010 0.000 0.197 80 D C 1.533 177.974 176.300 0.236 0.000 0.987 80 D CA 0.828 54.981 54.000 0.256 0.000 0.829 80 D CB -0.063 40.916 40.800 0.298 0.000 0.961 80 D HN 0.241 nan 8.370 nan 0.000 0.460 81 I N 0.794 121.457 120.570 0.155 0.000 2.264 81 I HA -0.208 3.968 4.170 0.010 0.000 0.248 81 I C 2.289 178.450 176.117 0.072 0.000 1.111 81 I CA 0.787 62.152 61.300 0.109 0.000 1.382 81 I CB -0.243 37.780 38.000 0.040 0.000 1.060 81 I HN 0.049 nan 8.210 nan 0.000 0.418 82 I N -0.230 120.370 120.570 0.050 0.000 2.206 82 I HA -0.224 3.952 4.170 0.010 0.000 0.239 82 I C 1.992 178.099 176.117 -0.017 0.000 1.078 82 I CA 1.126 62.434 61.300 0.014 0.000 1.367 82 I CB -0.527 37.478 38.000 0.008 0.000 1.078 82 I HN 0.122 nan 8.210 nan 0.000 0.413 83 D N 0.151 120.528 120.400 -0.039 0.000 2.158 83 D HA -0.191 4.455 4.640 0.010 0.000 0.197 83 D C 1.788 177.884 176.300 -0.341 0.000 0.995 83 D CA 1.443 55.333 54.000 -0.184 0.000 0.846 83 D CB -0.255 40.409 40.800 -0.227 0.000 0.941 83 D HN 0.437 nan 8.370 nan 0.000 0.456 84 H N -0.129 118.939 119.070 -0.004 0.000 2.594 84 H HA 0.152 4.714 4.556 0.009 0.000 0.279 84 H C 0.024 175.331 175.328 -0.035 0.000 1.042 84 H CA -0.136 55.901 56.048 -0.019 0.000 1.177 84 H CB 0.239 30.001 29.762 -0.001 0.000 1.524 84 H HN 0.031 nan 8.280 nan 0.000 0.537 85 N N 1.375 120.097 118.700 0.037 0.000 2.705 85 N HA -0.167 4.578 4.740 0.010 0.000 0.255 85 N C -0.301 175.226 175.510 0.030 0.000 1.008 85 N CA 0.402 53.459 53.050 0.012 0.000 0.742 85 N CB -1.067 37.405 38.487 -0.026 0.000 0.906 85 N HN 0.310 nan 8.380 nan 0.000 0.541 86 I N 0.819 121.427 120.570 0.063 0.000 2.529 86 I HA 0.037 4.213 4.170 0.010 0.000 0.284 86 I C 1.622 177.765 176.117 0.045 0.000 1.082 86 I CA 0.184 61.523 61.300 0.066 0.000 1.406 86 I CB 0.694 38.756 38.000 0.103 0.000 1.405 86 I HN 0.149 nan 8.210 nan 0.000 0.548 87 D N 4.141 124.564 120.400 0.039 0.000 2.379 87 D HA 0.095 4.741 4.640 0.010 0.000 0.218 87 D C 0.060 176.382 176.300 0.036 0.000 1.006 87 D CA 0.905 54.922 54.000 0.028 0.000 0.893 87 D CB 1.211 42.022 40.800 0.019 0.000 1.019 87 D HN 0.212 nan 8.370 nan 0.000 0.503 88 V N 1.512 121.454 119.914 0.047 0.000 2.588 88 V HA 0.331 4.457 4.120 0.010 0.000 0.304 88 V C -1.076 175.070 176.094 0.087 0.000 1.042 88 V CA -0.978 61.352 62.300 0.050 0.000 0.877 88 V CB 2.402 34.236 31.823 0.017 0.000 0.996 88 V HN -0.042 nan 8.190 nan 0.000 0.425 89 F N 5.414 125.318 119.950 -0.077 0.000 2.426 89 F HA 0.798 5.330 4.527 0.009 0.000 0.348 89 F C -0.617 175.107 175.800 -0.125 0.000 1.124 89 F CA -0.456 57.489 58.000 -0.093 0.000 1.008 89 F CB 1.482 40.408 39.000 -0.124 0.000 1.139 89 F HN 0.286 nan 8.300 nan 0.000 0.452 90 V N 7.357 126.955 119.914 -0.527 0.000 2.604 90 V HA 0.604 4.730 4.120 0.010 0.000 0.305 90 V C -0.273 175.530 176.094 -0.484 0.000 1.043 90 V CA -0.695 61.377 62.300 -0.380 0.000 0.888 90 V CB 1.624 33.333 31.823 -0.191 0.000 0.995 90 V HN 0.765 nan 8.190 nan 0.000 0.429 91 M N 2.127 121.597 119.600 -0.216 0.000 2.618 91 M HA 0.549 5.035 4.480 0.010 0.000 0.281 91 M C 0.279 176.764 176.300 0.308 0.000 1.267 91 M CA -0.398 54.911 55.300 0.014 0.000 0.845 91 M CB 2.043 34.760 32.600 0.195 0.000 1.732 91 M HN 0.779 nan 8.290 nan 0.000 0.461 92 G N 0.598 109.660 108.800 0.438 0.000 2.527 92 G HA2 0.261 4.227 3.960 0.010 0.000 0.248 92 G HA3 0.261 4.227 3.960 0.010 0.000 0.248 92 G C 0.445 175.665 174.900 0.533 0.000 1.231 92 G CA -0.244 45.118 45.100 0.435 0.000 0.838 92 G HN 0.837 nan 8.290 nan 0.000 0.570 93 D N 0.346 120.947 120.400 0.336 0.000 2.392 93 D HA -0.135 4.511 4.640 0.010 0.000 0.228 93 D C 1.202 177.550 176.300 0.081 0.000 1.003 93 D CA 0.892 55.030 54.000 0.231 0.000 0.917 93 D CB -0.033 40.859 40.800 0.153 0.000 0.890 93 D HN 0.484 nan 8.370 nan 0.000 0.532 94 D N -0.780 119.665 120.400 0.076 0.000 2.378 94 D HA -0.144 4.502 4.640 0.010 0.000 0.227 94 D C 0.535 176.628 176.300 -0.345 0.000 1.012 94 D CA 0.059 53.960 54.000 -0.165 0.000 0.905 94 D CB -0.737 39.919 40.800 -0.239 0.000 0.895 94 D HN 0.441 nan 8.370 nan 0.000 0.532 95 W N 0.824 122.146 121.300 0.037 0.000 2.862 95 W HA 0.188 4.853 4.660 0.008 0.000 0.376 95 W C 0.249 176.588 176.519 -0.300 0.000 1.028 95 W CA -0.756 56.604 57.345 0.025 0.000 1.757 95 W CB 0.206 29.905 29.460 0.400 0.000 1.128 95 W HN -0.231 nan 8.180 nan 0.000 0.566 96 E N 1.165 121.132 120.200 -0.389 0.000 2.905 96 E HA 0.196 4.552 4.350 0.010 0.000 0.240 96 E C 1.403 177.649 176.600 -0.590 0.000 0.990 96 E CA 1.848 57.670 56.400 -0.964 0.000 0.954 96 E CB -0.160 29.275 29.700 -0.441 0.000 0.908 96 E HN 0.379 nan 8.360 nan 0.000 0.532 97 G N 4.532 112.978 108.800 -0.591 0.000 2.241 97 G HA2 -0.410 3.556 3.960 0.010 0.000 0.244 97 G HA3 -0.410 3.556 3.960 0.010 0.000 0.244 97 G C 1.061 175.951 174.900 -0.015 0.000 0.998 97 G CA 0.504 45.536 45.100 -0.113 0.000 0.621 97 G HN 0.598 nan 8.290 nan 0.000 0.519 98 K N -0.341 119.996 120.400 -0.104 0.000 2.217 98 K HA 0.244 4.570 4.320 0.010 0.000 0.202 98 K C 1.029 177.513 176.600 -0.193 0.000 1.051 98 K CA 1.244 57.382 56.287 -0.250 0.000 0.952 98 K CB -0.139 32.068 32.500 -0.489 0.000 0.736 98 K HN 0.370 nan 8.250 nan 0.000 0.453 99 F N 0.585 120.764 119.950 0.382 0.000 2.708 99 F HA 0.201 4.733 4.527 0.009 0.000 0.300 99 F C 0.322 176.070 175.800 -0.088 0.000 1.118 99 F CA -0.584 57.481 58.000 0.109 0.000 1.307 99 F CB 0.563 39.517 39.000 -0.076 0.000 0.986 99 F HN -0.090 nan 8.300 nan 0.000 0.522 100 D N 0.233 120.798 120.400 0.274 0.000 2.350 100 D HA -0.165 4.481 4.640 0.010 0.000 0.216 100 D C 2.005 178.363 176.300 0.097 0.000 0.968 100 D CA 0.964 55.072 54.000 0.180 0.000 0.894 100 D CB -0.402 40.520 40.800 0.203 0.000 0.909 100 D HN 0.429 nan 8.370 nan 0.000 0.520 101 F N -0.953 119.033 119.950 0.060 0.000 2.748 101 F HA 0.167 4.701 4.527 0.010 0.000 0.299 101 F C 1.341 177.136 175.800 -0.009 0.000 1.154 101 F CA 0.265 58.280 58.000 0.024 0.000 1.446 101 F CB -0.656 38.358 39.000 0.024 0.000 1.112 101 F HN -0.105 nan 8.300 nan 0.000 0.584 102 L N 0.306 121.118 121.223 -0.684 0.000 2.591 102 L HA 0.121 4.466 4.340 0.010 0.000 0.228 102 L C 2.003 178.720 176.870 -0.255 0.000 1.133 102 L CA 0.273 54.776 54.840 -0.561 0.000 0.880 102 L CB -0.505 41.050 42.059 -0.840 0.000 1.033 102 L HN 0.087 nan 8.230 nan 0.000 0.450 103 K N 0.596 120.907 120.400 -0.148 0.000 2.360 103 K HA -0.166 4.160 4.320 0.010 0.000 0.201 103 K C 1.319 177.902 176.600 -0.029 0.000 1.046 103 K CA 1.336 57.589 56.287 -0.058 0.000 0.945 103 K CB -0.079 32.419 32.500 -0.003 0.000 0.750 103 K HN 0.443 nan 8.250 nan 0.000 0.464 104 D N -0.228 120.158 120.400 -0.022 0.000 2.340 104 D HA -0.107 4.539 4.640 0.010 0.000 0.220 104 D C 1.144 177.437 176.300 -0.012 0.000 1.039 104 D CA 0.611 54.609 54.000 -0.003 0.000 0.866 104 D CB 0.270 41.080 40.800 0.017 0.000 0.913 104 D HN 0.234 nan 8.370 nan 0.000 0.523 105 Q N -0.522 119.256 119.800 -0.037 0.000 2.353 105 Q HA 0.236 4.582 4.340 0.010 0.000 0.240 105 Q C 0.571 176.554 176.000 -0.028 0.000 0.868 105 Q CA 0.409 56.193 55.803 -0.032 0.000 0.944 105 Q CB 1.344 30.054 28.738 -0.046 0.000 1.104 105 Q HN 0.531 nan 8.270 nan 0.000 0.531 106 C N -1.889 117.388 119.300 -0.038 0.000 3.259 106 C HA 0.469 4.935 4.460 0.010 0.000 0.344 106 C C -1.197 173.785 174.990 -0.013 0.000 1.401 106 C CA -1.373 57.636 59.018 -0.015 0.000 1.219 106 C CB 0.959 28.700 27.740 0.001 0.000 1.521 106 C HN 0.183 nan 8.230 nan 0.000 0.455 107 E N 0.515 120.720 120.200 0.009 0.000 2.338 107 E HA 0.521 4.877 4.350 0.010 0.000 0.272 107 E C -0.844 175.771 176.600 0.024 0.000 1.029 107 E CA -0.324 56.083 56.400 0.012 0.000 0.872 107 E CB 1.407 31.116 29.700 0.016 0.000 1.015 107 E HN 0.479 nan 8.360 nan 0.000 0.417 108 V N 3.929 123.844 119.914 0.002 0.000 2.409 108 V HA 0.284 4.409 4.120 0.010 0.000 0.291 108 V C -0.445 175.575 176.094 -0.123 0.000 1.020 108 V CA -0.695 61.595 62.300 -0.016 0.000 0.848 108 V CB 1.629 33.421 31.823 -0.052 0.000 0.990 108 V HN 0.385 nan 8.190 nan 0.000 0.430 109 V N 5.415 125.215 119.914 -0.189 0.000 2.588 109 V HA 0.498 4.624 4.120 0.010 0.000 0.304 109 V C -1.320 174.598 176.094 -0.294 0.000 1.042 109 V CA -0.849 61.344 62.300 -0.178 0.000 0.877 109 V CB 1.932 33.721 31.823 -0.058 0.000 0.996 109 V HN 0.732 nan 8.190 nan 0.000 0.425 110 Y N 4.647 125.033 120.300 0.144 0.000 2.342 110 Y HA 0.633 5.189 4.550 0.009 0.000 0.338 110 Y C 0.039 176.008 175.900 0.115 0.000 0.965 110 Y CA -0.668 57.528 58.100 0.160 0.000 1.159 110 Y CB 1.331 39.903 38.460 0.186 0.000 1.157 110 Y HN 0.433 nan 8.280 nan 0.000 0.486 111 L N 6.594 127.949 121.223 0.220 0.000 2.325 111 L HA 0.502 4.848 4.340 0.010 0.000 0.279 111 L C -2.191 174.772 176.870 0.155 0.000 1.054 111 L CA -2.252 52.676 54.840 0.147 0.000 0.804 111 L CB 1.519 43.632 42.059 0.090 0.000 1.200 111 L HN 0.380 nan 8.230 nan 0.000 0.436 112 P HA 0.119 nan 4.420 nan 0.000 0.271 112 P C -0.704 176.648 177.300 0.086 0.000 1.216 112 P CA -0.223 62.936 63.100 0.098 0.000 0.771 112 P CB 0.664 32.410 31.700 0.076 0.000 0.864 113 R N 0.985 121.531 120.500 0.078 0.000 2.774 113 R HA 0.236 4.582 4.340 0.010 0.000 0.269 113 R C 0.525 176.844 176.300 0.032 0.000 1.068 113 R CA 0.054 56.188 56.100 0.056 0.000 1.180 113 R CB 0.006 30.329 30.300 0.039 0.000 1.077 113 R HN 0.414 nan 8.270 nan 0.000 0.513 114 T N 2.697 117.251 114.554 -0.000 0.000 2.749 114 T HA 0.060 4.416 4.350 0.010 0.000 0.295 114 T C -0.065 174.598 174.700 -0.061 0.000 0.936 114 T CA -0.392 61.700 62.100 -0.013 0.000 1.060 114 T CB 0.588 69.419 68.868 -0.063 0.000 0.904 114 T HN 0.294 nan 8.240 nan 0.000 0.500 115 E N 1.544 121.752 120.200 0.013 0.000 2.404 115 E HA 0.285 4.641 4.350 0.010 0.000 0.261 115 E C 1.311 177.926 176.600 0.026 0.000 1.074 115 E CA 0.477 56.885 56.400 0.013 0.000 0.917 115 E CB 0.865 30.594 29.700 0.049 0.000 0.965 115 E HN 1.000 nan 8.360 nan 0.000 0.433 116 G N 1.574 110.373 108.800 -0.002 0.000 2.148 116 G HA2 -0.273 3.693 3.960 0.010 0.000 0.254 116 G HA3 -0.273 3.693 3.960 0.010 0.000 0.254 116 G C -0.015 174.855 174.900 -0.050 0.000 0.981 116 G CA 0.539 45.660 45.100 0.034 0.000 0.670 116 G HN 0.396 nan 8.290 nan 0.000 0.528 117 I N 0.436 120.837 120.570 -0.282 0.000 2.743 117 I HA 0.688 4.864 4.170 0.010 0.000 0.292 117 I C -0.403 175.344 176.117 -0.617 0.000 1.343 117 I CA -0.098 60.877 61.300 -0.541 0.000 1.038 117 I CB 2.118 39.427 38.000 -1.153 0.000 1.311 117 I HN 0.956 nan 8.210 nan 0.000 0.426 118 S N 2.672 117.985 115.700 -0.645 0.000 2.595 118 S HA 0.390 4.866 4.470 0.010 0.000 0.270 118 S C 0.180 174.553 174.600 -0.378 0.000 1.145 118 S CA -0.107 57.800 58.200 -0.488 0.000 0.825 118 S CB 1.235 64.315 63.200 -0.200 0.000 1.107 118 S HN 0.563 nan 8.310 nan 0.000 0.461 119 T N 1.658 116.154 114.554 -0.097 0.000 2.788 119 T HA -0.080 4.276 4.350 0.010 0.000 0.268 119 T C 2.188 176.884 174.700 -0.006 0.000 1.044 119 T CA 2.312 64.430 62.100 0.031 0.000 1.139 119 T CB -0.855 68.122 68.868 0.181 0.000 0.867 119 T HN 0.978 nan 8.240 nan 0.000 0.454 120 T N 0.606 115.149 114.554 -0.019 0.000 2.857 120 T HA -0.018 4.338 4.350 0.010 0.000 0.266 120 T C 1.902 176.581 174.700 -0.036 0.000 1.048 120 T CA 1.120 63.211 62.100 -0.016 0.000 1.139 120 T CB -0.228 68.633 68.868 -0.010 0.000 0.874 120 T HN 0.363 nan 8.240 nan 0.000 0.455 121 K N 0.918 121.278 120.400 -0.067 0.000 2.097 121 K HA -0.027 4.299 4.320 0.010 0.000 0.206 121 K C 2.307 178.873 176.600 -0.057 0.000 1.049 121 K CA 1.334 57.581 56.287 -0.066 0.000 0.933 121 K CB -0.411 32.034 32.500 -0.092 0.000 0.717 121 K HN 0.468 nan 8.250 nan 0.000 0.442 122 I N 1.134 121.661 120.570 -0.072 0.000 2.179 122 I HA -0.298 3.878 4.170 0.010 0.000 0.242 122 I C 2.270 178.367 176.117 -0.033 0.000 1.088 122 I CA 1.480 62.752 61.300 -0.047 0.000 1.357 122 I CB -0.177 37.800 38.000 -0.039 0.000 1.051 122 I HN 0.169 nan 8.210 nan 0.000 0.409 123 K N 0.501 120.885 120.400 -0.027 0.000 2.097 123 K HA -0.172 4.154 4.320 0.010 0.000 0.206 123 K C 2.005 178.593 176.600 -0.019 0.000 1.049 123 K CA 1.285 57.559 56.287 -0.023 0.000 0.933 123 K CB -0.063 32.435 32.500 -0.003 0.000 0.717 123 K HN 0.352 nan 8.250 nan 0.000 0.442 124 E N 0.648 120.837 120.200 -0.018 0.000 2.107 124 E HA -0.138 4.217 4.350 0.010 0.000 0.191 124 E C 1.084 177.674 176.600 -0.015 0.000 0.982 124 E CA 0.784 57.175 56.400 -0.015 0.000 0.809 124 E CB 0.174 29.864 29.700 -0.017 0.000 0.756 124 E HN 0.323 nan 8.360 nan 0.000 0.459 125 E N 0.168 120.358 120.200 -0.018 0.000 2.463 125 E HA 0.102 4.458 4.350 0.010 0.000 0.191 125 E C 0.355 176.946 176.600 -0.015 0.000 1.083 125 E CA 0.135 56.527 56.400 -0.014 0.000 0.872 125 E CB 0.410 30.103 29.700 -0.011 0.000 0.966 125 E HN 0.216 nan 8.360 nan 0.000 0.491 126 I N 0.000 120.558 120.570 -0.021 0.000 2.984 126 I HA 0.000 4.176 4.170 0.010 0.000 0.288 126 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 126 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 126 I HN 0.000 nan 8.210 nan 0.000 0.494