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 3n8k_1_Q DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREXX XXXGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.002 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.062 42.059 0.006 0.000 0.961 4 I N 2.378 122.950 120.570 0.003 0.000 2.331 4 I HA 0.654 4.824 4.170 0.000 0.000 0.292 4 I C -0.108 176.011 176.117 0.003 0.000 0.998 4 I CA -1.161 60.138 61.300 -0.002 0.000 1.267 4 I CB 1.595 39.591 38.000 -0.005 0.000 1.386 4 I HN 0.503 nan 8.210 nan 0.000 0.476 5 V N 6.410 126.324 119.914 -0.001 0.000 2.417 5 V HA 0.319 4.439 4.120 0.000 0.000 0.291 5 V C -0.087 176.001 176.094 -0.009 0.000 1.024 5 V CA -0.841 61.463 62.300 0.007 0.000 0.861 5 V CB 1.525 33.359 31.823 0.018 0.000 0.985 5 V HN 0.613 nan 8.190 nan 0.000 0.436 6 N N 3.341 122.037 118.700 -0.006 0.000 2.419 6 N HA 0.407 5.147 4.740 0.000 0.000 0.264 6 N C -0.706 174.796 175.510 -0.014 0.000 1.031 6 N CA -0.179 52.853 53.050 -0.030 0.000 0.951 6 N CB 2.078 40.551 38.487 -0.024 0.000 1.101 6 N HN 0.406 nan 8.380 nan 0.000 0.488 7 V N 4.218 124.109 119.914 -0.038 0.000 2.328 7 V HA 0.416 4.536 4.120 0.000 0.000 0.278 7 V C 0.069 176.151 176.094 -0.020 0.000 1.021 7 V CA -0.648 61.654 62.300 0.003 0.000 0.838 7 V CB 0.654 32.485 31.823 0.014 0.000 0.999 7 V HN 0.427 nan 8.190 nan 0.000 0.447 8 I N 5.185 125.780 120.570 0.042 0.000 2.362 8 I HA 0.451 4.621 4.170 0.000 0.000 0.289 8 I C -0.024 176.173 176.117 0.134 0.000 0.994 8 I CA -0.086 61.263 61.300 0.082 0.000 1.158 8 I CB 1.533 39.627 38.000 0.157 0.000 1.315 8 I HN 0.438 nan 8.210 nan 0.000 0.451 9 N N 4.181 122.973 118.700 0.154 0.000 2.400 9 N HA 0.528 5.268 4.740 0.000 0.000 0.288 9 N C 0.234 175.835 175.510 0.152 0.000 1.024 9 N CA -0.247 52.902 53.050 0.164 0.000 0.894 9 N CB 2.155 40.751 38.487 0.180 0.000 1.173 9 N HN 0.752 nan 8.380 nan 0.000 0.487 10 G N 1.620 110.489 108.800 0.115 0.000 2.494 10 G HA2 0.327 4.287 3.960 0.000 0.000 0.270 10 G HA3 0.327 4.287 3.960 0.000 0.000 0.270 10 G C -2.494 172.446 174.900 0.066 0.000 1.423 10 G CA -0.875 44.278 45.100 0.089 0.000 1.055 10 G HN 0.302 nan 8.290 nan 0.000 0.536 11 P HA 0.135 nan 4.420 nan 0.000 0.267 11 P C 0.008 177.332 177.300 0.040 0.000 1.200 11 P CA 0.420 63.539 63.100 0.033 0.000 0.772 11 P CB 0.388 32.106 31.700 0.030 0.000 0.855 12 N N -0.580 118.133 118.700 0.021 0.000 2.955 12 N HA -0.221 4.519 4.740 0.000 0.000 0.230 12 N C 0.581 176.104 175.510 0.022 0.000 0.891 12 N CA 0.617 53.682 53.050 0.025 0.000 1.002 12 N CB -1.978 36.539 38.487 0.050 0.000 1.063 12 N HN 0.290 nan 8.380 nan 0.000 0.601 13 L N -0.062 121.172 121.223 0.019 0.000 2.395 13 L HA 0.126 4.466 4.340 0.000 0.000 0.218 13 L C 2.274 179.092 176.870 -0.085 0.000 1.130 13 L CA 1.138 55.998 54.840 0.033 0.000 0.826 13 L CB -0.040 42.076 42.059 0.094 0.000 0.941 13 L HN 0.407 nan 8.230 nan 0.000 0.451 14 G N -0.901 107.758 108.800 -0.235 0.000 2.920 14 G HA2 -0.076 3.884 3.960 0.000 0.000 0.208 14 G HA3 -0.076 3.884 3.960 0.000 0.000 0.208 14 G C 1.277 176.073 174.900 -0.174 0.000 1.159 14 G CA -0.143 44.680 45.100 -0.461 0.000 0.784 14 G HN 0.123 nan 8.290 nan 0.000 0.535 15 R N -0.049 120.413 120.500 -0.064 0.000 2.586 15 R HA 0.281 4.621 4.340 0.000 0.000 0.336 15 R C 0.188 176.503 176.300 0.026 0.000 1.060 15 R CA -0.424 55.671 56.100 -0.009 0.000 1.079 15 R CB 0.027 30.326 30.300 -0.002 0.000 1.317 15 R HN 0.277 nan 8.270 nan 0.000 0.568 16 L N 0.085 121.339 121.223 0.052 0.000 2.485 16 L HA 0.064 4.404 4.340 0.000 0.000 0.275 16 L C 1.428 178.330 176.870 0.054 0.000 1.207 16 L CA 1.212 56.094 54.840 0.069 0.000 0.855 16 L CB 0.503 42.620 42.059 0.097 0.000 1.114 16 L HN 0.540 nan 8.230 nan 0.000 0.485 17 G N 2.336 111.163 108.800 0.046 0.000 2.278 17 G HA2 -0.182 3.778 3.960 0.000 0.000 0.210 17 G HA3 -0.182 3.778 3.960 0.000 0.000 0.210 17 G C 0.015 174.933 174.900 0.030 0.000 1.000 17 G CA -0.528 44.593 45.100 0.035 0.000 0.635 17 G HN 0.499 nan 8.290 nan 0.000 0.495 18 R N 0.303 120.822 120.500 0.032 0.000 2.538 18 R HA 0.803 5.143 4.340 0.000 0.000 0.292 18 R C -0.005 176.316 176.300 0.034 0.000 1.008 18 R CA 0.437 56.554 56.100 0.029 0.000 0.896 18 R CB 1.467 31.781 30.300 0.023 0.000 1.187 18 R HN 0.721 nan 8.270 nan 0.000 0.440 19 R N 1.261 121.782 120.500 0.034 0.000 2.832 19 R HA 0.897 5.237 4.340 0.000 0.000 0.271 19 R C 0.212 176.529 176.300 0.029 0.000 0.996 19 R CA 0.026 56.143 56.100 0.028 0.000 0.977 19 R CB 0.214 nan 30.300 nan 0.000 1.168 19 R HN 1.123 nan 8.270 nan 0.000 0.482 27 T N 2.789 117.358 114.554 0.026 0.000 2.907 27 T HA 0.496 4.846 4.350 0.000 0.000 0.298 27 T C 0.677 175.389 174.700 0.021 0.000 1.017 27 T CA 0.626 62.736 62.100 0.017 0.000 1.118 27 T CB 1.407 70.281 68.868 0.011 0.000 0.948 27 T HN 0.652 nan 8.240 nan 0.000 0.531 28 T N -0.763 113.799 114.554 0.013 0.000 2.881 28 T HA 0.233 4.583 4.350 0.000 0.000 0.278 28 T C 1.183 175.897 174.700 0.024 0.000 0.982 28 T CA -0.812 61.306 62.100 0.031 0.000 0.989 28 T CB 0.924 69.810 68.868 0.030 0.000 1.058 28 T HN 0.711 nan 8.240 nan 0.000 0.529 29 H N 0.333 119.381 119.070 -0.038 0.000 2.423 29 H HA -0.089 4.467 4.556 0.000 0.000 0.297 29 H C 0.951 176.238 175.328 -0.069 0.000 1.075 29 H CA 1.988 57.998 56.048 -0.064 0.000 1.342 29 H CB -0.084 29.651 29.762 -0.045 0.000 1.395 29 H HN 0.690 nan 8.280 nan 0.000 0.530 30 D N 0.483 120.875 120.400 -0.013 0.000 2.144 30 D HA -0.122 4.518 4.640 0.000 0.000 0.199 30 D C 2.162 178.396 176.300 -0.111 0.000 0.984 30 D CA 1.114 55.081 54.000 -0.055 0.000 0.834 30 D CB -0.144 40.659 40.800 0.004 0.000 0.955 30 D HN 0.576 nan 8.370 nan 0.000 0.465 31 E N -0.221 119.924 120.200 -0.091 0.000 2.106 31 E HA -0.129 4.221 4.350 0.000 0.000 0.192 31 E C 1.985 178.502 176.600 -0.138 0.000 0.984 31 E CA 0.239 56.586 56.400 -0.088 0.000 0.806 31 E CB -0.058 29.610 29.700 -0.055 0.000 0.750 31 E HN 0.155 nan 8.360 nan 0.000 0.458 32 L N 0.880 121.976 121.223 -0.212 0.000 2.012 32 L HA -0.177 4.163 4.340 0.000 0.000 0.210 32 L C 2.200 178.884 176.870 -0.309 0.000 1.073 32 L CA 1.503 56.166 54.840 -0.295 0.000 0.748 32 L CB -0.406 41.392 42.059 -0.436 0.000 0.891 32 L HN -0.066 nan 8.230 nan 0.000 0.431 33 V N 0.280 119.979 119.914 -0.359 0.000 2.343 33 V HA -0.286 3.834 4.120 0.000 0.000 0.247 33 V C 2.830 178.826 176.094 -0.163 0.000 1.051 33 V CA 1.660 63.796 62.300 -0.273 0.000 1.036 33 V CB -1.583 30.083 31.823 -0.261 0.000 0.654 33 V HN 0.628 nan 8.190 nan 0.000 0.451 34 A N -0.381 122.358 122.820 -0.135 0.000 1.930 34 A HA -0.103 4.217 4.320 0.000 0.000 0.217 34 A C 2.223 179.762 177.584 -0.075 0.000 1.175 34 A CA 1.588 53.573 52.037 -0.087 0.000 0.627 34 A CB -0.468 18.491 19.000 -0.069 0.000 0.815 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 L N -0.665 120.507 121.223 -0.085 0.000 2.093 35 L HA -0.121 4.219 4.340 0.000 0.000 0.208 35 L C 2.418 179.257 176.870 -0.052 0.000 1.085 35 L CA 0.961 55.765 54.840 -0.060 0.000 0.755 35 L CB -0.387 41.637 42.059 -0.059 0.000 0.904 35 L HN 0.376 nan 8.230 nan 0.000 0.435 36 I N -0.348 120.176 120.570 -0.077 0.000 2.202 36 I HA -0.272 3.899 4.170 0.000 0.000 0.242 36 I C 2.354 178.447 176.117 -0.040 0.000 1.091 36 I CA 1.378 62.646 61.300 -0.053 0.000 1.368 36 I CB -0.254 37.696 38.000 -0.083 0.000 1.058 36 I HN 0.254 nan 8.210 nan 0.000 0.410 37 E N 0.267 120.435 120.200 -0.054 0.000 2.204 37 E HA -0.229 4.121 4.350 0.000 0.000 0.195 37 E C 2.260 178.842 176.600 -0.030 0.000 0.990 37 E CA 0.701 57.076 56.400 -0.042 0.000 0.821 37 E CB -0.072 29.598 29.700 -0.050 0.000 0.750 37 E HN 0.339 nan 8.360 nan 0.000 0.477 38 R N 0.852 121.334 120.500 -0.030 0.000 2.073 38 R HA -0.151 4.189 4.340 0.000 0.000 0.229 38 R C 2.081 178.374 176.300 -0.012 0.000 1.120 38 R CA 1.329 57.417 56.100 -0.020 0.000 0.967 38 R CB 0.098 30.385 30.300 -0.021 0.000 0.862 38 R HN -0.016 nan 8.270 nan 0.000 0.436 39 E N 0.050 120.245 120.200 -0.008 0.000 2.152 39 E HA -0.057 4.293 4.350 0.000 0.000 0.192 39 E C 1.598 178.201 176.600 0.004 0.000 0.983 39 E CA 1.248 57.650 56.400 0.002 0.000 0.818 39 E CB -0.002 29.705 29.700 0.011 0.000 0.758 39 E HN 0.412 nan 8.360 nan 0.000 0.467 40 A N 0.652 123.471 122.820 -0.001 0.000 1.933 40 A HA -0.044 4.276 4.320 0.000 0.000 0.218 40 A C 2.379 179.962 177.584 -0.003 0.000 1.175 40 A CA 1.756 53.793 52.037 -0.000 0.000 0.628 40 A CB -0.834 18.161 19.000 -0.007 0.000 0.814 40 A HN 0.363 nan 8.150 nan 0.000 0.444 41 A N -0.223 122.593 122.820 -0.007 0.000 1.930 41 A HA -0.125 4.195 4.320 0.000 0.000 0.217 41 A C 1.876 179.457 177.584 -0.004 0.000 1.175 41 A CA 1.513 53.546 52.037 -0.007 0.000 0.627 41 A CB -0.434 18.560 19.000 -0.010 0.000 0.815 41 A HN 0.629 nan 8.150 nan 0.000 0.443 42 E N -0.454 119.745 120.200 -0.002 0.000 2.208 42 E HA -0.036 4.314 4.350 0.000 0.000 0.193 42 E C 1.400 178.001 176.600 0.002 0.000 0.988 42 E CA 0.765 57.166 56.400 0.000 0.000 0.828 42 E CB -0.129 29.572 29.700 0.002 0.000 0.763 42 E HN 0.616 nan 8.360 nan 0.000 0.478 43 L N -0.714 120.512 121.223 0.004 0.000 2.567 43 L HA 0.211 4.551 4.340 0.000 0.000 0.225 43 L C 1.049 177.921 176.870 0.002 0.000 1.119 43 L CA 0.182 55.026 54.840 0.006 0.000 0.871 43 L CB 0.387 42.454 42.059 0.013 0.000 1.036 43 L HN 0.178 nan 8.230 nan 0.000 0.459 44 G N 1.114 109.914 108.800 -0.000 0.000 2.248 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 44 G C -0.351 174.548 174.900 -0.002 0.000 1.082 44 G CA -0.095 45.004 45.100 -0.003 0.000 0.863 44 G HN 0.196 nan 8.290 nan 0.000 0.495 45 L N -1.007 120.215 121.223 -0.001 0.000 2.333 45 L HA 0.728 5.068 4.340 0.000 0.000 0.263 45 L C 0.086 176.952 176.870 -0.005 0.000 1.014 45 L CA -1.274 53.566 54.840 -0.001 0.000 0.820 45 L CB 2.061 44.123 42.059 0.005 0.000 1.352 45 L HN -0.054 nan 8.230 nan 0.000 0.421 46 K N 1.832 122.228 120.400 -0.007 0.000 2.367 46 K HA 0.662 4.982 4.320 0.000 0.000 0.263 46 K C -1.159 175.430 176.600 -0.019 0.000 1.000 46 K CA -0.318 55.960 56.287 -0.014 0.000 0.891 46 K CB 1.698 34.189 32.500 -0.014 0.000 1.117 46 K HN 0.691 nan 8.250 nan 0.000 0.443 47 A N 3.522 126.327 122.820 -0.026 0.000 2.305 47 A HA 0.542 4.862 4.320 0.000 0.000 0.322 47 A C -0.652 176.898 177.584 -0.056 0.000 1.187 47 A CA -0.632 51.385 52.037 -0.034 0.000 0.825 47 A CB 0.997 19.979 19.000 -0.030 0.000 1.164 47 A HN 0.374 nan 8.150 nan 0.000 0.498 48 V N 3.846 123.716 119.914 -0.073 0.000 2.326 48 V HA 0.301 4.421 4.120 0.000 0.000 0.281 48 V C -0.380 175.626 176.094 -0.147 0.000 1.015 48 V CA -0.453 61.778 62.300 -0.115 0.000 0.823 48 V CB 1.197 32.941 31.823 -0.132 0.000 1.009 48 V HN 0.619 nan 8.190 nan 0.000 0.436 49 V N 6.373 126.197 119.914 -0.149 0.000 2.350 49 V HA 0.563 4.683 4.120 0.000 0.000 0.276 49 V C 0.183 176.156 176.094 -0.202 0.000 1.028 49 V CA -0.557 61.651 62.300 -0.153 0.000 0.860 49 V CB 1.134 32.872 31.823 -0.142 0.000 0.990 49 V HN 0.814 nan 8.190 nan 0.000 0.453 50 R N 3.450 123.786 120.500 -0.275 0.000 2.686 50 R HA 0.619 4.959 4.340 0.000 0.000 0.283 50 R C -1.088 175.124 176.300 -0.145 0.000 0.978 50 R CA -0.746 55.086 56.100 -0.447 0.000 0.897 50 R CB 2.453 31.969 30.300 -1.307 0.000 1.192 50 R HN 0.598 nan 8.270 nan 0.000 0.457 51 Q N 1.724 121.566 119.800 0.070 0.000 2.323 51 Q HA 0.472 4.812 4.340 0.000 0.000 0.271 51 Q C -1.676 174.517 176.000 0.322 0.000 1.048 51 Q CA -0.227 55.697 55.803 0.202 0.000 0.792 51 Q CB 2.560 31.322 28.738 0.040 0.000 1.280 51 Q HN 0.629 nan 8.270 nan 0.000 0.441 52 S N 2.354 118.225 115.700 0.286 0.000 2.541 52 S HA 0.407 4.877 4.470 0.000 0.000 0.271 52 S C -0.788 173.837 174.600 0.042 0.000 1.133 52 S CA -0.455 57.826 58.200 0.135 0.000 0.876 52 S CB 1.128 64.324 63.200 -0.007 0.000 1.105 52 S HN 0.575 nan 8.310 nan 0.000 0.470 53 D N 1.440 121.838 120.400 -0.003 0.000 2.367 53 D HA 0.160 4.800 4.640 0.000 0.000 0.207 53 D C 0.423 176.699 176.300 -0.040 0.000 1.034 53 D CA 0.431 54.422 54.000 -0.014 0.000 0.861 53 D CB 0.487 41.279 40.800 -0.014 0.000 0.943 53 D HN 0.340 nan 8.370 nan 0.000 0.515 54 S N 0.587 116.241 115.700 -0.076 0.000 2.499 54 S HA 0.047 4.517 4.470 0.000 0.000 0.275 54 S C 1.176 175.696 174.600 -0.132 0.000 1.257 54 S CA -0.474 57.660 58.200 -0.109 0.000 1.050 54 S CB 1.591 64.704 63.200 -0.144 0.000 0.937 54 S HN 0.060 nan 8.310 nan 0.000 0.490 55 E N 4.217 124.354 120.200 -0.105 0.000 2.072 55 E HA -0.116 4.234 4.350 0.000 0.000 0.191 55 E C 2.016 178.520 176.600 -0.159 0.000 0.985 55 E CA 1.177 57.513 56.400 -0.106 0.000 0.801 55 E CB -0.265 29.389 29.700 -0.076 0.000 0.750 55 E HN 0.867 nan 8.360 nan 0.000 0.452 56 A N 0.699 123.417 122.820 -0.169 0.000 1.940 56 A HA -0.263 4.057 4.320 0.000 0.000 0.219 56 A C 2.088 179.487 177.584 -0.309 0.000 1.176 56 A CA 1.843 53.757 52.037 -0.205 0.000 0.631 56 A CB -0.543 18.360 19.000 -0.162 0.000 0.814 56 A HN 0.290 nan 8.150 nan 0.000 0.446 57 Q N -0.154 119.419 119.800 -0.377 0.000 2.083 57 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 57 Q C 1.848 177.364 176.000 -0.807 0.000 0.969 57 Q CA 1.376 56.783 55.803 -0.661 0.000 0.838 57 Q CB -0.451 27.864 28.738 -0.706 0.000 0.900 57 Q HN 0.644 nan 8.270 nan 0.000 0.436 58 L N -0.181 120.769 121.223 -0.454 0.000 2.079 58 L HA -0.204 4.136 4.340 0.000 0.000 0.210 58 L C 2.271 179.061 176.870 -0.134 0.000 1.081 58 L CA 1.019 55.755 54.840 -0.175 0.000 0.752 58 L CB -0.523 41.507 42.059 -0.048 0.000 0.896 58 L HN 0.287 nan 8.230 nan 0.000 0.433 59 L N -0.513 120.566 121.223 -0.240 0.000 2.027 59 L HA -0.227 4.113 4.340 0.000 0.000 0.206 59 L C 2.274 178.836 176.870 -0.514 0.000 1.074 59 L CA 1.379 56.019 54.840 -0.333 0.000 0.745 59 L CB -0.583 41.245 42.059 -0.385 0.000 0.898 59 L HN 0.252 nan 8.230 nan 0.000 0.433 60 D N -0.627 119.492 120.400 -0.469 0.000 2.149 60 D HA -0.233 4.407 4.640 0.000 0.000 0.198 60 D C 2.001 178.278 176.300 -0.038 0.000 0.990 60 D CA 1.299 55.102 54.000 -0.329 0.000 0.839 60 D CB 0.011 40.610 40.800 -0.335 0.000 0.948 60 D HN 0.207 nan 8.370 nan 0.000 0.460 61 W N 1.177 122.448 121.300 -0.049 0.000 2.381 61 W HA 0.008 4.668 4.660 -0.000 0.000 0.301 61 W C 2.340 178.881 176.519 0.036 0.000 1.205 61 W CA 0.644 57.990 57.345 0.002 0.000 1.285 61 W CB -1.073 28.386 29.460 -0.000 0.000 1.133 61 W HN 0.176 nan 8.180 nan 0.000 0.521 62 I N -3.405 117.324 120.570 0.265 0.000 2.676 62 I HA -0.156 4.014 4.170 0.000 0.000 0.259 62 I C 2.152 178.421 176.117 0.252 0.000 1.194 62 I CA 1.410 62.838 61.300 0.212 0.000 1.473 62 I CB -1.120 36.983 38.000 0.171 0.000 1.096 62 I HN 0.006 nan 8.210 nan 0.000 0.443 63 H N 1.399 120.518 119.070 0.082 0.000 2.353 63 H HA -0.126 4.430 4.556 0.000 0.000 0.300 63 H C 2.147 177.514 175.328 0.065 0.000 1.090 63 H CA 1.637 57.719 56.048 0.056 0.000 1.327 63 H CB 0.097 29.880 29.762 0.035 0.000 1.383 63 H HN 0.519 nan 8.280 nan 0.000 0.508 64 Q N 0.149 120.085 119.800 0.228 0.000 2.119 64 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 64 Q C 2.521 178.591 176.000 0.117 0.000 0.972 64 Q CA 0.840 56.737 55.803 0.156 0.000 0.847 64 Q CB 0.090 28.932 28.738 0.173 0.000 0.903 64 Q HN 0.400 nan 8.270 nan 0.000 0.433 65 A N 0.876 123.773 122.820 0.127 0.000 2.015 65 A HA -0.019 4.301 4.320 0.000 0.000 0.219 65 A C 2.203 179.830 177.584 0.072 0.000 1.163 65 A CA 1.328 53.419 52.037 0.090 0.000 0.646 65 A CB -0.456 18.601 19.000 0.094 0.000 0.806 65 A HN 0.371 nan 8.150 nan 0.000 0.448 66 A N -0.026 122.840 122.820 0.077 0.000 1.897 66 A HA -0.107 4.213 4.320 0.000 0.000 0.215 66 A C 1.733 179.336 177.584 0.032 0.000 1.181 66 A CA 1.560 53.625 52.037 0.048 0.000 0.620 66 A CB -0.366 18.653 19.000 0.032 0.000 0.821 66 A HN 0.438 nan 8.150 nan 0.000 0.443 67 D N 0.042 120.464 120.400 0.037 0.000 2.183 67 D HA 0.028 4.668 4.640 0.000 0.000 0.203 67 D C 1.874 178.192 176.300 0.029 0.000 0.969 67 D CA 1.320 55.337 54.000 0.027 0.000 0.842 67 D CB -0.111 40.707 40.800 0.031 0.000 0.957 67 D HN 0.440 nan 8.370 nan 0.000 0.484 68 A N 0.324 123.166 122.820 0.037 0.000 2.238 68 A HA 0.459 4.779 4.320 0.000 0.000 0.210 68 A C 1.205 178.806 177.584 0.027 0.000 1.179 68 A CA 0.840 52.896 52.037 0.031 0.000 0.827 68 A CB 0.020 19.040 19.000 0.034 0.000 0.856 68 A HN 0.157 nan 8.150 nan 0.000 0.488 69 A N 0.084 122.922 122.820 0.030 0.000 2.519 69 A HA -0.167 4.153 4.320 0.000 0.000 0.297 69 A C -0.130 177.472 177.584 0.030 0.000 1.472 69 A CA 1.230 53.284 52.037 0.029 0.000 0.739 69 A CB -2.190 16.824 19.000 0.023 0.000 1.096 69 A HN 0.651 nan 8.150 nan 0.000 0.414 70 E N 0.066 120.287 120.200 0.035 0.000 2.183 70 E HA 0.513 4.863 4.350 0.000 0.000 0.271 70 E C -2.635 173.988 176.600 0.039 0.000 0.919 70 E CA -2.409 54.010 56.400 0.032 0.000 0.781 70 E CB 1.292 31.007 29.700 0.026 0.000 1.140 70 E HN 0.325 nan 8.360 nan 0.000 0.402 71 P HA -0.007 nan 4.420 nan 0.000 0.267 71 P C -0.991 176.335 177.300 0.044 0.000 1.200 71 P CA -0.047 63.082 63.100 0.048 0.000 0.772 71 P CB 0.543 32.276 31.700 0.054 0.000 0.855 72 V N 4.836 124.777 119.914 0.046 0.000 2.444 72 V HA 0.347 4.467 4.120 0.000 0.000 0.294 72 V C 0.170 176.284 176.094 0.033 0.000 1.022 72 V CA -0.449 61.876 62.300 0.042 0.000 0.850 72 V CB 1.469 33.323 31.823 0.052 0.000 0.992 72 V HN 0.372 nan 8.190 nan 0.000 0.426 73 I N 6.029 126.619 120.570 0.033 0.000 2.304 73 I HA 0.416 4.586 4.170 0.000 0.000 0.291 73 I C -0.683 175.450 176.117 0.027 0.000 1.018 73 I CA -0.401 60.911 61.300 0.020 0.000 1.260 73 I CB 1.349 39.378 38.000 0.049 0.000 1.390 73 I HN 0.381 nan 8.210 nan 0.000 0.475 74 L N 7.839 129.052 121.223 -0.018 0.000 2.343 74 L HA 0.515 4.855 4.340 0.000 0.000 0.278 74 L C -0.806 176.005 176.870 -0.098 0.000 0.996 74 L CA -0.131 54.703 54.840 -0.011 0.000 0.831 74 L CB 1.329 43.392 42.059 0.007 0.000 1.232 74 L HN 0.446 nan 8.230 nan 0.000 0.413 75 N N 3.713 122.384 118.700 -0.049 0.000 2.518 75 N HA 0.495 5.235 4.740 0.000 0.000 0.254 75 N C 0.079 175.577 175.510 -0.021 0.000 0.979 75 N CA 0.168 53.134 53.050 -0.140 0.000 0.930 75 N CB 1.989 40.451 38.487 -0.041 0.000 1.152 75 N HN 0.730 nan 8.380 nan 0.000 0.505 76 A N 2.318 125.116 122.820 -0.036 0.000 2.275 76 A HA 0.433 4.753 4.320 0.000 0.000 0.212 76 A C 1.411 179.026 177.584 0.051 0.000 1.201 76 A CA 0.645 52.697 52.037 0.025 0.000 0.843 76 A CB -0.633 18.377 19.000 0.016 0.000 0.873 76 A HN 0.893 nan 8.150 nan 0.000 0.492 77 G N -0.165 108.687 108.800 0.087 0.000 2.620 77 G HA2 -0.318 3.642 3.960 0.000 0.000 0.315 77 G HA3 -0.318 3.642 3.960 0.000 0.000 0.315 77 G C 1.470 176.450 174.900 0.133 0.000 1.179 77 G CA 0.687 45.873 45.100 0.142 0.000 0.971 77 G HN 1.288 nan 8.290 nan 0.000 0.544 78 G N -0.222 108.660 108.800 0.136 0.000 2.408 78 G HA2 0.238 4.198 3.960 0.000 0.000 0.215 78 G HA3 0.238 4.198 3.960 0.000 0.000 0.215 78 G C 1.856 176.828 174.900 0.121 0.000 1.156 78 G CA 1.075 46.290 45.100 0.191 0.000 0.793 78 G HN 0.734 nan 8.290 nan 0.000 0.535 79 L N 1.249 122.504 121.223 0.053 0.000 2.551 79 L HA -0.015 4.325 4.340 0.000 0.000 0.228 79 L C 2.804 179.677 176.870 0.004 0.000 1.153 79 L CA 0.672 55.532 54.840 0.033 0.000 0.851 79 L CB -0.422 41.649 42.059 0.019 0.000 0.959 79 L HN 0.155 nan 8.230 nan 0.000 0.451 80 T N -1.829 112.658 114.554 -0.112 0.000 2.788 80 T HA -0.154 4.196 4.350 0.000 0.000 0.268 80 T C 1.524 176.156 174.700 -0.115 0.000 1.044 80 T CA 1.166 63.158 62.100 -0.181 0.000 1.139 80 T CB -0.221 68.453 68.868 -0.324 0.000 0.867 80 T HN 0.447 nan 8.240 nan 0.000 0.454 81 H N 0.313 119.514 119.070 0.218 0.000 2.575 81 H HA 0.237 4.793 4.556 0.000 0.000 0.267 81 H C 2.161 177.715 175.328 0.376 0.000 0.966 81 H CA 1.353 57.548 56.048 0.244 0.000 1.165 81 H CB 0.124 30.007 29.762 0.201 0.000 1.433 81 H HN 0.555 nan 8.280 nan 0.000 0.544 82 T N -3.335 111.440 114.554 0.367 0.000 3.010 82 T HA 0.082 4.432 4.350 0.000 0.000 0.252 82 T C 1.051 175.740 174.700 -0.017 0.000 0.963 82 T CA -0.175 62.065 62.100 0.233 0.000 0.952 82 T CB 0.003 68.949 68.868 0.129 0.000 1.182 82 T HN 0.038 nan 8.240 nan 0.000 0.495 83 S N 1.133 116.811 115.700 -0.036 0.000 2.448 83 S HA 0.435 4.905 4.470 0.000 0.000 0.279 83 S C 1.043 175.470 174.600 -0.288 0.000 1.195 83 S CA -0.591 57.527 58.200 -0.135 0.000 1.051 83 S CB 0.781 63.949 63.200 -0.054 0.000 0.948 83 S HN 0.246 nan 8.310 nan 0.000 0.493 84 V N 5.787 125.488 119.914 -0.355 0.000 2.725 84 V HA 0.039 4.159 4.120 0.000 0.000 0.247 84 V C 2.516 178.526 176.094 -0.140 0.000 1.058 84 V CA 1.542 63.642 62.300 -0.333 0.000 1.080 84 V CB -0.931 30.696 31.823 -0.328 0.000 0.713 84 V HN 0.934 nan 8.190 nan 0.000 0.465 85 A N 0.027 122.785 122.820 -0.104 0.000 1.933 85 A HA -0.193 4.127 4.320 0.000 0.000 0.218 85 A C 2.128 179.700 177.584 -0.020 0.000 1.175 85 A CA 1.930 53.938 52.037 -0.049 0.000 0.628 85 A CB -0.461 18.511 19.000 -0.048 0.000 0.814 85 A HN 0.442 nan 8.150 nan 0.000 0.444 86 L N -0.383 120.823 121.223 -0.029 0.000 2.156 86 L HA -0.042 4.298 4.340 0.000 0.000 0.208 86 L C 2.465 179.350 176.870 0.026 0.000 1.095 86 L CA 1.963 56.804 54.840 0.001 0.000 0.770 86 L CB -0.457 41.602 42.059 -0.000 0.000 0.914 86 L HN 0.479 nan 8.230 nan 0.000 0.439 87 R N -0.398 120.110 120.500 0.013 0.000 2.073 87 R HA -0.191 4.149 4.340 0.000 0.000 0.234 87 R C 1.655 177.980 176.300 0.041 0.000 1.134 87 R CA 2.236 58.360 56.100 0.040 0.000 0.952 87 R CB -0.373 29.955 30.300 0.046 0.000 0.850 87 R HN 0.383 nan 8.270 nan 0.000 0.433 88 D N -0.080 120.335 120.400 0.026 0.000 2.269 88 D HA -0.044 4.596 4.640 0.000 0.000 0.208 88 D C 1.609 177.939 176.300 0.050 0.000 0.963 88 D CA 1.152 55.170 54.000 0.031 0.000 0.864 88 D CB 0.123 40.933 40.800 0.017 0.000 0.936 88 D HN 0.408 nan 8.370 nan 0.000 0.505 89 A N -0.238 122.631 122.820 0.082 0.000 1.929 89 A HA -0.120 4.200 4.320 0.000 0.000 0.216 89 A C 2.116 179.765 177.584 0.109 0.000 1.176 89 A CA 0.679 52.801 52.037 0.143 0.000 0.628 89 A CB -0.679 18.453 19.000 0.220 0.000 0.816 89 A HN 0.360 nan 8.150 nan 0.000 0.444 90 C N -0.698 118.653 119.300 0.084 0.000 2.432 90 C HA 0.170 4.630 4.460 0.000 0.000 0.282 90 C C 3.081 178.104 174.990 0.055 0.000 1.388 90 C CA 0.443 59.504 59.018 0.071 0.000 1.777 90 C CB -1.303 26.475 27.740 0.063 0.000 1.882 90 C HN 0.682 nan 8.230 nan 0.000 0.520 91 A N 0.304 123.152 122.820 0.047 0.000 2.067 91 A HA -0.137 4.183 4.320 0.000 0.000 0.219 91 A C 2.039 179.638 177.584 0.025 0.000 1.158 91 A CA 1.118 53.176 52.037 0.035 0.000 0.661 91 A CB -0.430 18.588 19.000 0.030 0.000 0.801 91 A HN 0.692 nan 8.150 nan 0.000 0.452 92 E N -0.383 119.830 120.200 0.022 0.000 2.274 92 E HA 0.014 4.364 4.350 0.000 0.000 0.194 92 E C -0.283 176.329 176.600 0.019 0.000 0.996 92 E CA -0.140 56.264 56.400 0.006 0.000 0.840 92 E CB -0.157 29.529 29.700 -0.024 0.000 0.772 92 E HN 0.588 nan 8.360 nan 0.000 0.491 93 L N 1.853 123.097 121.223 0.035 0.000 2.534 93 L HA -0.032 4.308 4.340 0.000 0.000 0.271 93 L C 1.634 178.525 176.870 0.035 0.000 1.178 93 L CA -0.305 54.559 54.840 0.041 0.000 0.907 93 L CB 0.740 42.829 42.059 0.051 0.000 1.164 93 L HN 0.086 nan 8.230 nan 0.000 0.482 94 S N 1.919 117.638 115.700 0.032 0.000 2.406 94 S HA 0.101 4.571 4.470 0.000 0.000 0.224 94 S C 0.975 175.597 174.600 0.038 0.000 1.030 94 S CA 0.136 58.354 58.200 0.031 0.000 0.958 94 S CB 0.122 63.337 63.200 0.025 0.000 0.811 94 S HN 0.646 nan 8.310 nan 0.000 0.489 95 A N 2.937 125.781 122.820 0.041 0.000 2.332 95 A HA 0.624 4.944 4.320 0.000 0.000 0.258 95 A C -2.497 175.121 177.584 0.057 0.000 1.087 95 A CA -1.590 50.476 52.037 0.048 0.000 0.802 95 A CB -0.625 18.402 19.000 0.045 0.000 1.042 95 A HN 0.287 nan 8.150 nan 0.000 0.489 96 P HA 0.230 nan 4.420 nan 0.000 0.265 96 P C -0.898 176.442 177.300 0.066 0.000 1.187 96 P CA 0.181 63.332 63.100 0.085 0.000 0.766 96 P CB 0.304 32.089 31.700 0.142 0.000 0.820 97 L N 4.931 126.180 121.223 0.043 0.000 2.356 97 L HA 0.643 4.983 4.340 0.000 0.000 0.277 97 L C -1.073 175.788 176.870 -0.015 0.000 0.996 97 L CA -0.522 54.332 54.840 0.023 0.000 0.822 97 L CB 1.100 43.175 42.059 0.027 0.000 1.256 97 L HN 0.287 nan 8.230 nan 0.000 0.413 98 I N 3.996 124.546 120.570 -0.033 0.000 2.436 98 I HA 0.427 4.597 4.170 0.000 0.000 0.289 98 I C -0.699 175.361 176.117 -0.095 0.000 1.010 98 I CA -0.386 60.859 61.300 -0.091 0.000 1.098 98 I CB 1.457 39.378 38.000 -0.131 0.000 1.266 98 I HN 0.797 nan 8.210 nan 0.000 0.434 99 E N 6.491 126.630 120.200 -0.102 0.000 2.227 99 E HA 0.464 4.814 4.350 0.000 0.000 0.282 99 E C -1.640 174.840 176.600 -0.199 0.000 1.015 99 E CA -0.559 55.766 56.400 -0.126 0.000 0.823 99 E CB 1.532 31.209 29.700 -0.037 0.000 1.081 99 E HN 0.482 nan 8.360 nan 0.000 0.396 100 V N 5.394 125.090 119.914 -0.363 0.000 2.604 100 V HA 0.362 4.482 4.120 0.000 0.000 0.305 100 V C -0.680 175.031 176.094 -0.639 0.000 1.043 100 V CA -0.746 61.278 62.300 -0.459 0.000 0.888 100 V CB 1.864 33.278 31.823 -0.682 0.000 0.995 100 V HN 0.710 nan 8.190 nan 0.000 0.429 101 H N 4.082 123.042 119.070 -0.184 0.000 2.771 101 H HA 0.484 5.040 4.556 0.000 0.000 0.361 101 H C 0.516 175.804 175.328 -0.068 0.000 1.108 101 H CA -0.491 55.502 56.048 -0.093 0.000 1.201 101 H CB 2.611 32.344 29.762 -0.048 0.000 1.681 101 H HN 0.470 nan 8.280 nan 0.000 0.534 102 I N 1.074 121.712 120.570 0.113 0.000 2.193 102 I HA -0.163 4.007 4.170 0.000 0.000 0.240 102 I C 1.291 177.458 176.117 0.084 0.000 1.084 102 I CA 0.898 62.262 61.300 0.107 0.000 1.365 102 I CB 0.051 38.147 38.000 0.159 0.000 1.064 102 I HN 0.412 nan 8.210 nan 0.000 0.410 103 S N 1.000 116.750 115.700 0.084 0.000 2.617 103 S HA 0.139 4.610 4.470 0.000 0.000 0.269 103 S C 0.187 174.798 174.600 0.019 0.000 1.292 103 S CA -0.741 57.485 58.200 0.044 0.000 1.010 103 S CB 0.901 64.119 63.200 0.030 0.000 0.944 103 S HN 0.211 nan 8.310 nan 0.000 0.536 104 N N 1.446 120.147 118.700 0.002 0.000 2.400 104 N HA 0.023 4.763 4.740 0.000 0.000 0.267 104 N C 0.713 176.177 175.510 -0.076 0.000 1.208 104 N CA 0.016 53.061 53.050 -0.009 0.000 0.951 104 N CB 0.615 39.108 38.487 0.010 0.000 1.227 104 N HN 0.560 nan 8.380 nan 0.000 0.488 105 V N 4.669 124.480 119.914 -0.173 0.000 2.970 105 V HA -0.109 4.011 4.120 0.000 0.000 0.260 105 V C 1.443 177.287 176.094 -0.417 0.000 1.100 105 V CA 1.349 63.449 62.300 -0.334 0.000 1.122 105 V CB -0.627 30.910 31.823 -0.477 0.000 0.721 105 V HN 0.700 nan 8.190 nan 0.000 0.483 106 H N -0.871 118.117 119.070 -0.137 0.000 2.548 106 H HA 0.292 4.848 4.556 0.000 0.000 0.265 106 H C 1.960 177.216 175.328 -0.120 0.000 0.969 106 H CA 0.915 56.879 56.048 -0.140 0.000 1.155 106 H CB 0.289 29.980 29.762 -0.119 0.000 1.394 106 H HN 0.521 nan 8.280 nan 0.000 0.570 107 A N 0.808 123.614 122.820 -0.023 0.000 2.267 107 A HA 0.123 4.443 4.320 0.000 0.000 0.213 107 A C 1.558 179.094 177.584 -0.080 0.000 1.192 107 A CA -0.127 51.887 52.037 -0.038 0.000 0.851 107 A CB 0.283 19.269 19.000 -0.023 0.000 0.881 107 A HN 0.151 nan 8.150 nan 0.000 0.494 108 R N -0.089 120.330 120.500 -0.135 0.000 2.745 108 R HA 0.448 4.788 4.340 0.000 0.000 0.214 108 R C -0.548 175.599 176.300 -0.255 0.000 1.456 108 R CA -0.855 55.137 56.100 -0.180 0.000 0.974 108 R CB -0.051 30.129 30.300 -0.201 0.000 2.210 108 R HN 0.198 nan 8.270 nan 0.000 0.520 109 E N 1.580 121.544 120.200 -0.393 0.000 2.418 109 E HA -0.078 4.272 4.350 0.000 0.000 0.261 109 E C 0.761 177.008 176.600 -0.589 0.000 1.070 109 E CA 0.168 56.231 56.400 -0.562 0.000 0.931 109 E CB 0.407 29.494 29.700 -1.022 0.000 0.954 109 E HN 0.333 nan 8.360 nan 0.000 0.439 110 E N 1.517 121.494 120.200 -0.373 0.000 2.110 110 E HA -0.172 4.178 4.350 0.000 0.000 0.193 110 E C 1.732 178.278 176.600 -0.090 0.000 0.988 110 E CA 1.015 57.322 56.400 -0.155 0.000 0.804 110 E CB -0.263 29.438 29.700 0.002 0.000 0.745 110 E HN 0.640 nan 8.360 nan 0.000 0.458 111 F N 0.096 120.033 119.950 -0.022 0.000 2.546 111 F HA 0.061 4.588 4.527 0.000 0.000 0.298 111 F C 1.800 177.495 175.800 -0.175 0.000 1.120 111 F CA 0.476 58.456 58.000 -0.034 0.000 1.456 111 F CB -0.452 38.517 39.000 -0.051 0.000 1.088 111 F HN -0.175 nan 8.300 nan 0.000 0.572 112 R N 0.506 120.677 120.500 -0.549 0.000 2.297 112 R HA 0.190 4.530 4.340 0.000 0.000 0.197 112 R C 1.448 177.482 176.300 -0.442 0.000 0.943 112 R CA 0.111 55.731 56.100 -0.799 0.000 1.038 112 R CB -0.106 29.715 30.300 -0.800 0.000 0.957 112 R HN 0.337 nan 8.270 nan 0.000 0.484 113 R N -0.156 120.168 120.500 -0.294 0.000 2.317 113 R HA 0.067 4.407 4.340 0.000 0.000 0.208 113 R C -0.170 175.873 176.300 -0.429 0.000 0.914 113 R CA 0.381 56.258 56.100 -0.372 0.000 1.060 113 R CB 0.332 30.435 30.300 -0.328 0.000 1.015 113 R HN 0.259 nan 8.270 nan 0.000 0.498 114 H N -0.493 118.548 119.070 -0.050 0.000 2.355 114 H HA 0.147 4.703 4.556 0.000 0.000 0.232 114 H C -0.472 174.794 175.328 -0.103 0.000 1.422 114 H CA -0.336 55.670 56.048 -0.070 0.000 1.261 114 H CB 0.849 30.550 29.762 -0.103 0.000 1.595 114 H HN -0.084 nan 8.280 nan 0.000 0.529 115 S N 0.419 116.138 115.700 0.033 0.000 2.549 115 S HA -0.071 4.399 4.470 0.000 0.000 0.286 115 S C 0.835 175.424 174.600 -0.019 0.000 1.314 115 S CA -0.130 58.097 58.200 0.045 0.000 1.062 115 S CB 0.380 63.611 63.200 0.051 0.000 0.865 115 S HN 0.527 nan 8.310 nan 0.000 0.498 116 Y N 3.550 123.899 120.300 0.081 0.000 2.457 116 Y HA 0.138 4.689 4.550 0.000 0.000 0.292 116 Y C 1.701 177.630 175.900 0.047 0.000 1.125 116 Y CA 0.793 58.932 58.100 0.063 0.000 1.254 116 Y CB -0.042 38.450 38.460 0.053 0.000 1.012 116 Y HN 0.595 nan 8.280 nan 0.000 0.555 117 L N -2.048 119.281 121.223 0.178 0.000 2.307 117 L HA -0.083 4.257 4.340 0.000 0.000 0.211 117 L C 2.322 179.240 176.870 0.081 0.000 1.099 117 L CA 0.492 55.401 54.840 0.115 0.000 0.816 117 L CB -0.457 41.655 42.059 0.088 0.000 0.952 117 L HN -0.023 nan 8.230 nan 0.000 0.455 118 S N 0.589 116.334 115.700 0.075 0.000 2.365 118 S HA -0.117 4.353 4.470 0.000 0.000 0.225 118 S C -0.407 174.216 174.600 0.039 0.000 1.039 118 S CA 1.685 59.915 58.200 0.051 0.000 1.033 118 S CB -1.040 62.189 63.200 0.049 0.000 0.887 118 S HN 0.315 nan 8.310 nan 0.000 0.447 119 P HA 0.030 nan 4.420 nan 0.000 0.223 119 P C 1.026 178.351 177.300 0.042 0.000 1.151 119 P CA 0.745 63.870 63.100 0.042 0.000 0.787 119 P CB -0.159 31.572 31.700 0.052 0.000 0.788 120 I N -5.657 114.943 120.570 0.050 0.000 4.057 120 I HA 0.387 4.557 4.170 0.000 0.000 0.334 120 I C 0.872 177.010 176.117 0.034 0.000 1.308 120 I CA -0.761 60.566 61.300 0.044 0.000 1.125 120 I CB -0.717 37.316 38.000 0.055 0.000 1.034 120 I HN -0.273 nan 8.210 nan 0.000 0.401 121 A N 0.867 123.703 122.820 0.026 0.000 2.287 121 A HA 0.550 4.870 4.320 0.000 0.000 0.273 121 A C 1.326 178.906 177.584 -0.007 0.000 1.091 121 A CA 0.231 52.273 52.037 0.009 0.000 0.817 121 A CB 0.114 19.113 19.000 -0.002 0.000 1.069 121 A HN 0.291 nan 8.150 nan 0.000 0.492 122 T N 0.301 114.841 114.554 -0.023 0.000 2.770 122 T HA 0.292 4.642 4.350 0.000 0.000 0.263 122 T C 0.953 175.591 174.700 -0.103 0.000 1.039 122 T CA 1.447 63.522 62.100 -0.041 0.000 1.142 122 T CB -0.193 68.661 68.868 -0.023 0.000 0.868 122 T HN 1.184 nan 8.240 nan 0.000 0.435 123 G N -0.271 108.437 108.800 -0.152 0.000 2.692 123 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 123 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 123 G C -2.038 172.780 174.900 -0.136 0.000 1.423 123 G CA -0.551 44.438 45.100 -0.185 0.000 0.843 123 G HN 0.124 nan 8.290 nan 0.000 0.486 124 V N 1.129 120.981 119.914 -0.103 0.000 2.482 124 V HA 0.443 4.563 4.120 0.000 0.000 0.295 124 V C -0.424 175.640 176.094 -0.051 0.000 1.026 124 V CA -0.483 61.786 62.300 -0.051 0.000 0.856 124 V CB 1.436 33.271 31.823 0.020 0.000 1.001 124 V HN 0.639 nan 8.190 nan 0.000 0.424 125 I N 5.163 125.691 120.570 -0.070 0.000 2.339 125 I HA 0.597 4.768 4.170 0.000 0.000 0.290 125 I C -0.648 175.458 176.117 -0.018 0.000 0.994 125 I CA -0.624 60.638 61.300 -0.063 0.000 1.191 125 I CB 1.778 39.712 38.000 -0.111 0.000 1.343 125 I HN 0.290 nan 8.210 nan 0.000 0.458 126 V N 4.704 124.632 119.914 0.024 0.000 2.789 126 V HA 0.648 4.768 4.120 0.000 0.000 0.311 126 V C 0.728 176.848 176.094 0.043 0.000 1.073 126 V CA 0.051 62.389 62.300 0.065 0.000 0.921 126 V CB 1.625 33.508 31.823 0.100 0.000 1.009 126 V HN 1.008 nan 8.190 nan 0.000 0.426 127 G N 3.044 111.869 108.800 0.043 0.000 2.225 127 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 127 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 127 G C 0.638 175.553 174.900 0.026 0.000 0.988 127 G CA 0.567 45.687 45.100 0.033 0.000 0.625 127 G HN 0.637 nan 8.290 nan 0.000 0.527 128 L N 0.525 121.760 121.223 0.020 0.000 2.313 128 L HA 0.429 4.769 4.340 0.000 0.000 0.214 128 L C 1.961 178.851 176.870 0.033 0.000 1.119 128 L CA 1.092 55.944 54.840 0.019 0.000 0.809 128 L CB -0.591 41.473 42.059 0.008 0.000 0.933 128 L HN 1.243 nan 8.230 nan 0.000 0.449 129 G N 0.299 109.126 108.800 0.044 0.000 2.418 129 G HA2 -0.279 3.681 3.960 0.000 0.000 0.206 129 G HA3 -0.279 3.681 3.960 0.000 0.000 0.206 129 G C 0.168 175.142 174.900 0.123 0.000 1.202 129 G CA -0.111 45.033 45.100 0.074 0.000 1.061 129 G HN -0.045 nan 8.290 nan 0.000 0.563 130 I N 1.160 121.815 120.570 0.142 0.000 2.614 130 I HA -0.002 4.168 4.170 0.000 0.000 0.258 130 I C 2.618 178.870 176.117 0.226 0.000 1.189 130 I CA 2.469 63.895 61.300 0.210 0.000 1.462 130 I CB -0.070 37.987 38.000 0.094 0.000 1.092 130 I HN 0.595 nan 8.210 nan 0.000 0.442 131 Q N -0.194 119.682 119.800 0.126 0.000 2.369 131 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 131 Q C 2.164 178.213 176.000 0.082 0.000 0.963 131 Q CA 0.996 56.855 55.803 0.093 0.000 0.894 131 Q CB -0.246 28.524 28.738 0.054 0.000 0.965 131 Q HN 0.618 nan 8.270 nan 0.000 0.475 132 G N -0.096 108.734 108.800 0.048 0.000 2.469 132 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 132 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 132 G C 0.804 175.643 174.900 -0.102 0.000 1.136 132 G CA 0.904 45.966 45.100 -0.064 0.000 0.759 132 G HN 0.405 nan 8.290 nan 0.000 0.562 133 Y N 0.488 120.780 120.300 -0.014 0.000 2.200 133 Y HA 0.031 4.581 4.550 0.000 0.000 0.290 133 Y C 2.803 178.696 175.900 -0.010 0.000 1.137 133 Y CA 0.864 58.952 58.100 -0.019 0.000 1.163 133 Y CB -0.286 38.158 38.460 -0.027 0.000 0.988 133 Y HN 0.081 nan 8.280 nan 0.000 0.518 134 L N -0.752 120.566 121.223 0.158 0.000 2.093 134 L HA -0.193 4.147 4.340 0.000 0.000 0.208 134 L C 2.065 178.975 176.870 0.065 0.000 1.085 134 L CA 1.098 55.992 54.840 0.089 0.000 0.755 134 L CB -0.695 41.404 42.059 0.067 0.000 0.904 134 L HN 0.259 nan 8.230 nan 0.000 0.435 135 L N -0.237 121.017 121.223 0.051 0.000 2.217 135 L HA -0.091 4.249 4.340 0.000 0.000 0.211 135 L C 2.825 179.722 176.870 0.045 0.000 1.107 135 L CA 0.719 55.583 54.840 0.040 0.000 0.783 135 L CB -0.642 41.428 42.059 0.019 0.000 0.919 135 L HN 0.208 nan 8.230 nan 0.000 0.442 136 A N 0.172 123.006 122.820 0.023 0.000 1.930 136 A HA -0.112 4.209 4.320 0.000 0.000 0.217 136 A C 2.252 179.890 177.584 0.091 0.000 1.175 136 A CA 1.164 53.213 52.037 0.021 0.000 0.627 136 A CB -0.503 18.479 19.000 -0.030 0.000 0.815 136 A HN 0.333 nan 8.150 nan 0.000 0.443 137 L N -1.202 120.071 121.223 0.083 0.000 2.056 137 L HA -0.144 4.196 4.340 0.000 0.000 0.207 137 L C 2.774 179.698 176.870 0.090 0.000 1.078 137 L CA 1.646 56.535 54.840 0.081 0.000 0.749 137 L CB -0.372 41.723 42.059 0.061 0.000 0.901 137 L HN 0.413 nan 8.230 nan 0.000 0.433 138 R N -0.981 119.575 120.500 0.092 0.000 2.120 138 R HA -0.237 4.103 4.340 0.000 0.000 0.234 138 R C 2.395 178.770 176.300 0.125 0.000 1.123 138 R CA 1.452 57.606 56.100 0.089 0.000 0.975 138 R CB -0.320 30.027 30.300 0.078 0.000 0.866 138 R HN 0.303 nan 8.270 nan 0.000 0.446 139 Y N 0.794 121.110 120.300 0.027 0.000 2.145 139 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 139 Y C 1.641 177.582 175.900 0.067 0.000 1.145 139 Y CA 1.701 59.812 58.100 0.019 0.000 1.148 139 Y CB -0.102 38.309 38.460 -0.082 0.000 0.981 139 Y HN 0.019 nan 8.280 nan 0.000 0.507 140 L N -0.381 120.903 121.223 0.100 0.000 2.313 140 L HA -0.042 4.298 4.340 0.000 0.000 0.214 140 L C 2.650 179.534 176.870 0.023 0.000 1.119 140 L CA 0.684 55.549 54.840 0.041 0.000 0.809 140 L CB -0.757 41.364 42.059 0.103 0.000 0.933 140 L HN 0.310 nan 8.230 nan 0.000 0.449 141 A N -0.037 122.802 122.820 0.031 0.000 1.930 141 A HA -0.211 4.110 4.320 0.000 0.000 0.217 141 A C 2.280 179.859 177.584 -0.009 0.000 1.175 141 A CA 1.524 53.569 52.037 0.014 0.000 0.627 141 A CB -0.291 18.722 19.000 0.021 0.000 0.815 141 A HN 0.425 nan 8.150 nan 0.000 0.443 142 E N -1.321 118.875 120.200 -0.008 0.000 2.216 142 E HA -0.054 4.296 4.350 0.000 0.000 0.192 142 E C 0.177 176.661 176.600 -0.194 0.000 0.988 142 E CA 0.202 56.559 56.400 -0.072 0.000 0.834 142 E CB 0.060 29.735 29.700 -0.042 0.000 0.772 142 E HN 0.775 nan 8.360 nan 0.000 0.479 143 H N 0.000 118.922 119.070 -0.247 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.903 56.048 -0.241 0.000 1.023 143 H CB 0.000 29.500 29.762 -0.437 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496