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 2rkk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASNAARVVA TAKDFDKVGL GIIGYYLQLY AVELILSEED RSQEMTALAT DATA SEQUENCE ELLDTIEAFK KEIGXXXXXX XXXXXLHVMN TLIHDQEKAK IYMLNFTMSL DATA SEQUENCE YNEKLKQLKD GPWDVMLKRS LWCCIDLFSC ILHLWKENIS ETSTNSLQKR DATA SEQUENCE IKYCKIYLSK LAKGEIG 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 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.062 0.000 1.302 2 A N 1.040 123.825 122.820 -0.060 0.000 1.902 2 A HA -0.060 4.262 4.320 0.003 0.000 0.217 2 A C 1.932 179.475 177.584 -0.068 0.000 1.181 2 A CA 2.806 54.806 52.037 -0.061 0.000 0.623 2 A CB -0.908 18.064 19.000 -0.048 0.000 0.818 2 A HN 0.690 nan 8.150 nan 0.000 0.443 3 S N 1.107 116.768 115.700 -0.064 0.000 2.348 3 S HA -0.190 4.282 4.470 0.003 0.000 0.221 3 S C 1.852 176.396 174.600 -0.094 0.000 1.033 3 S CA 1.366 59.520 58.200 -0.077 0.000 1.010 3 S CB -0.607 62.552 63.200 -0.068 0.000 0.891 3 S HN 0.682 nan 8.310 nan 0.000 0.442 4 N N 2.415 121.065 118.700 -0.082 0.000 2.039 4 N HA -0.054 4.688 4.740 0.003 0.000 0.193 4 N C 2.048 177.494 175.510 -0.108 0.000 1.044 4 N CA 1.476 54.477 53.050 -0.082 0.000 0.847 4 N CB -0.994 37.455 38.487 -0.064 0.000 1.030 4 N HN 0.438 nan 8.380 nan 0.000 0.422 5 A N 1.423 124.163 122.820 -0.133 0.000 1.884 5 A HA -0.156 4.166 4.320 0.003 0.000 0.219 5 A C 2.437 179.960 177.584 -0.102 0.000 1.197 5 A CA 2.691 54.641 52.037 -0.146 0.000 0.637 5 A CB -1.147 17.772 19.000 -0.136 0.000 0.827 5 A HN 0.381 nan 8.150 nan 0.000 0.450 6 A N -0.749 122.019 122.820 -0.086 0.000 1.940 6 A HA -0.207 4.115 4.320 0.003 0.000 0.219 6 A C 2.262 179.806 177.584 -0.066 0.000 1.176 6 A CA 1.963 53.958 52.037 -0.070 0.000 0.631 6 A CB -0.510 18.448 19.000 -0.069 0.000 0.814 6 A HN 0.613 nan 8.150 nan 0.000 0.446 7 R N -0.472 119.978 120.500 -0.082 0.000 2.061 7 R HA -0.081 4.261 4.340 0.003 0.000 0.230 7 R C 2.026 178.315 176.300 -0.017 0.000 1.140 7 R CA 1.820 57.872 56.100 -0.080 0.000 0.940 7 R CB -0.524 29.694 30.300 -0.137 0.000 0.839 7 R HN 0.273 nan 8.270 nan 0.000 0.429 8 V N 0.672 120.583 119.914 -0.006 0.000 2.252 8 V HA -0.270 3.853 4.120 0.003 0.000 0.249 8 V C 2.473 178.580 176.094 0.022 0.000 1.056 8 V CA 1.892 64.215 62.300 0.038 0.000 1.022 8 V CB -0.433 31.398 31.823 0.014 0.000 0.641 8 V HN 0.228 nan 8.190 nan 0.000 0.445 9 V N 0.201 120.104 119.914 -0.020 0.000 2.282 9 V HA -0.325 3.797 4.120 0.003 0.000 0.249 9 V C 2.725 178.826 176.094 0.012 0.000 1.057 9 V CA 2.272 64.562 62.300 -0.017 0.000 1.032 9 V CB -1.215 30.586 31.823 -0.037 0.000 0.645 9 V HN 0.589 nan 8.190 nan 0.000 0.447 10 A N -0.487 122.338 122.820 0.007 0.000 1.908 10 A HA -0.262 4.060 4.320 0.003 0.000 0.218 10 A C 2.393 180.016 177.584 0.065 0.000 1.181 10 A CA 2.684 54.733 52.037 0.019 0.000 0.627 10 A CB -1.072 17.924 19.000 -0.006 0.000 0.818 10 A HN 0.527 nan 8.150 nan 0.000 0.445 11 T N 0.352 114.967 114.554 0.103 0.000 2.684 11 T HA -0.056 4.296 4.350 0.003 0.000 0.267 11 T C 2.249 177.150 174.700 0.335 0.000 1.036 11 T CA 1.772 64.004 62.100 0.219 0.000 1.148 11 T CB -0.572 68.453 68.868 0.261 0.000 0.863 11 T HN 0.636 nan 8.240 nan 0.000 0.436 12 A N 2.055 124.994 122.820 0.197 0.000 1.892 12 A HA -0.204 4.118 4.320 0.003 0.000 0.218 12 A C 2.238 179.921 177.584 0.166 0.000 1.188 12 A CA 1.860 53.986 52.037 0.148 0.000 0.631 12 A CB -0.548 18.463 19.000 0.019 0.000 0.822 12 A HN 0.505 nan 8.150 nan 0.000 0.447 13 K N -0.636 119.824 120.400 0.099 0.000 2.152 13 K HA -0.193 4.129 4.320 0.003 0.000 0.206 13 K C 1.505 178.152 176.600 0.078 0.000 1.048 13 K CA 1.637 57.964 56.287 0.067 0.000 0.933 13 K CB -0.320 32.201 32.500 0.036 0.000 0.721 13 K HN 0.478 nan 8.250 nan 0.000 0.447 14 D N -0.005 120.453 120.400 0.096 0.000 2.178 14 D HA -0.094 4.548 4.640 0.003 0.000 0.202 14 D C 1.327 177.612 176.300 -0.025 0.000 0.974 14 D CA 0.965 54.973 54.000 0.014 0.000 0.841 14 D CB -0.019 40.761 40.800 -0.034 0.000 0.953 14 D HN 0.094 nan 8.370 nan 0.000 0.478 15 F N 0.560 120.520 119.950 0.017 0.000 2.456 15 F HA -0.001 4.530 4.527 0.006 0.000 0.298 15 F C 1.829 177.629 175.800 -0.000 0.000 1.104 15 F CA 0.540 58.548 58.000 0.014 0.000 1.435 15 F CB 0.068 39.060 39.000 -0.012 0.000 1.078 15 F HN -0.134 nan 8.300 nan 0.000 0.546 16 D N -0.015 120.477 120.400 0.154 0.000 2.149 16 D HA -0.117 4.525 4.640 0.003 0.000 0.201 16 D C 2.095 178.432 176.300 0.062 0.000 0.972 16 D CA 0.963 55.013 54.000 0.083 0.000 0.835 16 D CB -0.226 40.604 40.800 0.049 0.000 0.966 16 D HN 0.167 nan 8.370 nan 0.000 0.476 17 K N 0.377 120.803 120.400 0.044 0.000 2.057 17 K HA -0.066 4.256 4.320 0.003 0.000 0.206 17 K C 1.951 178.562 176.600 0.018 0.000 1.050 17 K CA 0.582 56.882 56.287 0.021 0.000 0.935 17 K CB 0.153 32.655 32.500 0.003 0.000 0.715 17 K HN -0.059 nan 8.250 nan 0.000 0.439 18 V N -0.946 118.973 119.914 0.009 0.000 2.358 18 V HA -0.075 4.047 4.120 0.003 0.000 0.246 18 V C 1.678 177.805 176.094 0.055 0.000 1.047 18 V CA 1.876 64.183 62.300 0.012 0.000 1.035 18 V CB -0.187 31.622 31.823 -0.024 0.000 0.658 18 V HN 0.692 nan 8.190 nan 0.000 0.452 19 G N -1.236 107.613 108.800 0.082 0.000 2.738 19 G HA2 -0.124 3.838 3.960 0.003 0.000 0.195 19 G HA3 -0.124 3.838 3.960 0.003 0.000 0.195 19 G C -0.022 174.947 174.900 0.116 0.000 1.001 19 G CA -0.346 44.807 45.100 0.090 0.000 0.759 19 G HN 0.196 nan 8.290 nan 0.000 0.494 20 L N 3.538 124.859 121.223 0.163 0.000 2.382 20 L HA 0.415 4.757 4.340 0.003 0.000 0.259 20 L C 1.921 178.851 176.870 0.100 0.000 1.291 20 L CA 0.853 55.789 54.840 0.160 0.000 1.176 20 L CB -0.660 41.531 42.059 0.220 0.000 1.373 20 L HN 0.225 nan 8.230 nan 0.000 0.426 21 G N 1.729 110.567 108.800 0.062 0.000 2.448 21 G HA2 -0.131 3.831 3.960 0.003 0.000 0.218 21 G HA3 -0.131 3.831 3.960 0.003 0.000 0.218 21 G C 1.527 176.328 174.900 -0.164 0.000 1.135 21 G CA 0.032 45.119 45.100 -0.022 0.000 0.784 21 G HN 0.395 nan 8.290 nan 0.000 0.543 22 I N 0.716 121.261 120.570 -0.042 0.000 2.202 22 I HA -0.050 4.122 4.170 0.003 0.000 0.242 22 I C 2.672 178.743 176.117 -0.078 0.000 1.091 22 I CA 0.812 62.072 61.300 -0.067 0.000 1.368 22 I CB -0.759 37.276 38.000 0.058 0.000 1.058 22 I HN 0.079 nan 8.210 nan 0.000 0.410 23 I N 1.067 121.596 120.570 -0.068 0.000 2.179 23 I HA -0.181 3.991 4.170 0.003 0.000 0.242 23 I C 2.693 178.627 176.117 -0.306 0.000 1.088 23 I CA 1.674 62.819 61.300 -0.259 0.000 1.357 23 I CB -1.014 36.529 38.000 -0.762 0.000 1.051 23 I HN 0.177 nan 8.210 nan 0.000 0.409 24 G N -0.773 107.879 108.800 -0.247 0.000 2.450 24 G HA2 -0.339 3.623 3.960 0.003 0.000 0.220 24 G HA3 -0.339 3.623 3.960 0.003 0.000 0.220 24 G C 1.702 176.473 174.900 -0.216 0.000 1.130 24 G CA 0.954 45.951 45.100 -0.172 0.000 0.760 24 G HN 0.393 nan 8.290 nan 0.000 0.557 25 Y N 0.642 120.642 120.300 -0.499 0.000 2.109 25 Y HA -0.122 4.430 4.550 0.003 0.000 0.285 25 Y C 2.576 178.265 175.900 -0.352 0.000 1.131 25 Y CA 1.389 59.109 58.100 -0.633 0.000 1.121 25 Y CB -0.635 37.197 38.460 -1.048 0.000 0.987 25 Y HN 0.303 nan 8.280 nan 0.000 0.495 26 Y N -0.058 120.080 120.300 -0.270 0.000 2.333 26 Y HA -0.236 4.315 4.550 0.003 0.000 0.290 26 Y C 2.388 178.139 175.900 -0.248 0.000 1.144 26 Y CA 0.906 58.824 58.100 -0.303 0.000 1.228 26 Y CB -0.289 38.142 38.460 -0.049 0.000 0.985 26 Y HN 0.173 nan 8.280 nan 0.000 0.542 27 L N -0.503 120.683 121.223 -0.063 0.000 2.056 27 L HA -0.234 4.108 4.340 0.003 0.000 0.207 27 L C 2.338 179.192 176.870 -0.027 0.000 1.078 27 L CA 1.283 56.113 54.840 -0.016 0.000 0.749 27 L CB -0.532 41.489 42.059 -0.063 0.000 0.901 27 L HN 0.259 nan 8.230 nan 0.000 0.433 28 Q N -0.090 119.634 119.800 -0.127 0.000 2.084 28 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 28 Q C 2.377 178.286 176.000 -0.152 0.000 0.978 28 Q CA 1.310 57.031 55.803 -0.137 0.000 0.844 28 Q CB -0.082 28.562 28.738 -0.155 0.000 0.898 28 Q HN 0.473 nan 8.270 nan 0.000 0.426 29 L N -0.675 120.410 121.223 -0.230 0.000 2.012 29 L HA -0.244 4.099 4.340 0.003 0.000 0.210 29 L C 2.378 179.214 176.870 -0.056 0.000 1.073 29 L CA 1.417 56.152 54.840 -0.175 0.000 0.748 29 L CB -0.600 41.326 42.059 -0.222 0.000 0.891 29 L HN 0.329 nan 8.230 nan 0.000 0.431 30 Y N 0.814 121.008 120.300 -0.177 0.000 2.145 30 Y HA -0.288 4.264 4.550 0.003 0.000 0.286 30 Y C 2.475 178.265 175.900 -0.182 0.000 1.145 30 Y CA 1.143 59.139 58.100 -0.175 0.000 1.148 30 Y CB -0.627 37.730 38.460 -0.172 0.000 0.981 30 Y HN 0.110 nan 8.280 nan 0.000 0.507 31 A N -0.351 122.328 122.820 -0.236 0.000 1.892 31 A HA -0.206 4.116 4.320 0.003 0.000 0.218 31 A C 2.451 179.885 177.584 -0.250 0.000 1.188 31 A CA 2.446 54.301 52.037 -0.304 0.000 0.631 31 A CB -1.453 17.450 19.000 -0.161 0.000 0.822 31 A HN 0.354 nan 8.150 nan 0.000 0.447 32 V N -0.323 119.494 119.914 -0.161 0.000 2.255 32 V HA -0.294 3.828 4.120 0.003 0.000 0.247 32 V C 2.493 178.515 176.094 -0.120 0.000 1.051 32 V CA 2.491 64.722 62.300 -0.115 0.000 1.018 32 V CB -0.773 31.006 31.823 -0.073 0.000 0.641 32 V HN 0.711 nan 8.190 nan 0.000 0.445 33 E N -0.453 119.677 120.200 -0.116 0.000 2.209 33 E HA -0.205 4.147 4.350 0.003 0.000 0.196 33 E C 2.148 178.639 176.600 -0.182 0.000 0.993 33 E CA 1.073 57.428 56.400 -0.074 0.000 0.819 33 E CB -0.112 29.628 29.700 0.066 0.000 0.745 33 E HN 0.524 nan 8.360 nan 0.000 0.477 34 L N 0.053 121.070 121.223 -0.343 0.000 2.044 34 L HA -0.146 4.196 4.340 0.003 0.000 0.205 34 L C 2.316 179.063 176.870 -0.206 0.000 1.075 34 L CA 0.893 55.516 54.840 -0.362 0.000 0.747 34 L CB -0.320 41.428 42.059 -0.519 0.000 0.903 34 L HN 0.226 nan 8.230 nan 0.000 0.435 35 I N -0.030 120.434 120.570 -0.176 0.000 2.208 35 I HA -0.310 3.862 4.170 0.003 0.000 0.245 35 I C 2.009 178.078 176.117 -0.080 0.000 1.097 35 I CA 1.393 62.624 61.300 -0.114 0.000 1.363 35 I CB -0.210 37.731 38.000 -0.098 0.000 1.051 35 I HN 0.245 nan 8.210 nan 0.000 0.413 36 L N -0.049 121.131 121.223 -0.071 0.000 2.627 36 L HA 0.017 4.359 4.340 0.003 0.000 0.233 36 L C 2.122 178.973 176.870 -0.031 0.000 1.144 36 L CA 0.104 54.920 54.840 -0.041 0.000 0.892 36 L CB -0.365 41.677 42.059 -0.028 0.000 1.039 36 L HN 0.110 nan 8.230 nan 0.000 0.442 37 S N -1.006 114.666 115.700 -0.046 0.000 2.446 37 S HA 0.013 4.485 4.470 0.003 0.000 0.225 37 S C 0.711 175.298 174.600 -0.021 0.000 1.016 37 S CA 0.543 58.728 58.200 -0.026 0.000 0.943 37 S CB 0.042 63.218 63.200 -0.041 0.000 0.786 37 S HN 0.320 nan 8.310 nan 0.000 0.508 38 E N 1.750 121.932 120.200 -0.031 0.000 2.194 38 E HA 0.213 4.565 4.350 0.003 0.000 0.284 38 E C 0.301 176.890 176.600 -0.018 0.000 1.035 38 E CA -0.122 56.264 56.400 -0.024 0.000 0.836 38 E CB 1.003 30.685 29.700 -0.030 0.000 1.070 38 E HN 0.149 nan 8.360 nan 0.000 0.401 39 E N 1.205 121.398 120.200 -0.012 0.000 2.110 39 E HA -0.089 4.263 4.350 0.003 0.000 0.193 39 E C -0.208 176.386 176.600 -0.010 0.000 0.988 39 E CA 1.164 57.559 56.400 -0.009 0.000 0.804 39 E CB 0.234 29.931 29.700 -0.005 0.000 0.745 39 E HN 0.318 nan 8.360 nan 0.000 0.458 40 D N 0.647 121.040 120.400 -0.011 0.000 2.446 40 D HA 0.153 4.795 4.640 0.003 0.000 0.251 40 D C -0.280 176.011 176.300 -0.015 0.000 1.137 40 D CA -0.232 53.761 54.000 -0.012 0.000 0.890 40 D CB 0.766 41.560 40.800 -0.009 0.000 1.071 40 D HN 0.106 nan 8.370 nan 0.000 0.528 41 R N -0.533 119.957 120.500 -0.018 0.000 2.902 41 R HA 0.669 5.011 4.340 0.003 0.000 0.258 41 R C 0.144 176.432 176.300 -0.020 0.000 1.071 41 R CA -0.704 55.383 56.100 -0.022 0.000 1.024 41 R CB 0.914 31.197 30.300 -0.029 0.000 1.184 41 R HN 0.167 nan 8.270 nan 0.000 0.492 42 S N 0.205 115.891 115.700 -0.022 0.000 2.596 42 S HA -0.015 4.457 4.470 0.003 0.000 0.260 42 S C 0.951 175.540 174.600 -0.019 0.000 1.336 42 S CA -0.512 57.676 58.200 -0.019 0.000 0.993 42 S CB 0.883 64.071 63.200 -0.021 0.000 0.923 42 S HN 0.767 nan 8.310 nan 0.000 0.567 43 Q N 0.703 120.494 119.800 -0.016 0.000 2.046 43 Q HA -0.144 4.198 4.340 0.003 0.000 0.200 43 Q C 2.188 178.177 176.000 -0.017 0.000 0.975 43 Q CA 1.700 57.494 55.803 -0.015 0.000 0.836 43 Q CB -0.315 28.416 28.738 -0.012 0.000 0.896 43 Q HN 0.823 nan 8.270 nan 0.000 0.428 44 E N 0.243 120.432 120.200 -0.018 0.000 2.097 44 E HA -0.216 4.136 4.350 0.003 0.000 0.196 44 E C 2.017 178.602 176.600 -0.025 0.000 1.000 44 E CA 1.077 57.464 56.400 -0.020 0.000 0.804 44 E CB -0.074 29.614 29.700 -0.021 0.000 0.740 44 E HN 0.309 nan 8.360 nan 0.000 0.454 45 M N 0.317 119.899 119.600 -0.029 0.000 2.099 45 M HA -0.102 4.380 4.480 0.003 0.000 0.262 45 M C 2.347 178.626 176.300 -0.034 0.000 1.067 45 M CA 1.498 56.776 55.300 -0.037 0.000 1.124 45 M CB -1.046 31.530 32.600 -0.040 0.000 1.353 45 M HN 0.079 nan 8.290 nan 0.000 0.410 46 T N 0.953 115.491 114.554 -0.027 0.000 2.867 46 T HA -0.024 4.328 4.350 0.003 0.000 0.268 46 T C 1.852 176.540 174.700 -0.020 0.000 1.057 46 T CA 1.410 63.496 62.100 -0.023 0.000 1.136 46 T CB -0.261 68.597 68.868 -0.018 0.000 0.874 46 T HN 0.470 nan 8.240 nan 0.000 0.466 47 A N 1.135 123.944 122.820 -0.019 0.000 1.930 47 A HA 0.038 4.360 4.320 0.003 0.000 0.217 47 A C 2.194 179.767 177.584 -0.018 0.000 1.175 47 A CA 1.037 53.065 52.037 -0.015 0.000 0.627 47 A CB -0.646 18.346 19.000 -0.014 0.000 0.815 47 A HN 0.410 nan 8.150 nan 0.000 0.443 48 L N -0.405 120.803 121.223 -0.025 0.000 2.109 48 L HA 0.045 4.387 4.340 0.003 0.000 0.207 48 L C 2.632 179.483 176.870 -0.032 0.000 1.086 48 L CA 1.917 56.740 54.840 -0.029 0.000 0.760 48 L CB -0.736 41.300 42.059 -0.039 0.000 0.910 48 L HN 0.322 nan 8.230 nan 0.000 0.437 49 A N -1.419 121.381 122.820 -0.034 0.000 1.883 49 A HA -0.216 4.106 4.320 0.003 0.000 0.217 49 A C 2.280 179.851 177.584 -0.021 0.000 1.186 49 A CA 2.397 54.413 52.037 -0.035 0.000 0.624 49 A CB -1.238 17.741 19.000 -0.034 0.000 0.822 49 A HN 0.487 nan 8.150 nan 0.000 0.444 50 T N -0.668 113.877 114.554 -0.014 0.000 2.674 50 T HA -0.163 4.189 4.350 0.003 0.000 0.265 50 T C 1.891 176.590 174.700 -0.001 0.000 1.039 50 T CA 1.488 63.585 62.100 -0.005 0.000 1.150 50 T CB -0.289 68.577 68.868 -0.003 0.000 0.864 50 T HN 0.666 nan 8.240 nan 0.000 0.427 51 E N 0.570 120.766 120.200 -0.006 0.000 2.070 51 E HA -0.168 4.184 4.350 0.003 0.000 0.197 51 E C 2.230 178.830 176.600 -0.000 0.000 1.004 51 E CA 1.152 57.550 56.400 -0.002 0.000 0.805 51 E CB -0.249 29.447 29.700 -0.008 0.000 0.744 51 E HN 0.430 nan 8.360 nan 0.000 0.451 52 L N 0.383 121.600 121.223 -0.011 0.000 2.046 52 L HA -0.226 4.116 4.340 0.003 0.000 0.208 52 L C 2.687 179.559 176.870 0.004 0.000 1.077 52 L CA 0.883 55.715 54.840 -0.014 0.000 0.747 52 L CB -0.347 41.689 42.059 -0.037 0.000 0.896 52 L HN 0.263 nan 8.230 nan 0.000 0.432 53 L N -0.573 120.654 121.223 0.007 0.000 2.046 53 L HA -0.253 4.089 4.340 0.003 0.000 0.208 53 L C 2.289 179.186 176.870 0.045 0.000 1.077 53 L CA 1.208 56.064 54.840 0.026 0.000 0.747 53 L CB -0.604 41.466 42.059 0.019 0.000 0.896 53 L HN 0.286 nan 8.230 nan 0.000 0.432 54 D N -0.741 119.679 120.400 0.035 0.000 2.149 54 D HA -0.157 4.485 4.640 0.003 0.000 0.198 54 D C 2.112 178.447 176.300 0.059 0.000 0.990 54 D CA 1.781 55.806 54.000 0.041 0.000 0.839 54 D CB -0.127 40.690 40.800 0.028 0.000 0.948 54 D HN 0.344 nan 8.370 nan 0.000 0.460 55 T N 1.061 115.649 114.554 0.058 0.000 2.732 55 T HA -0.012 4.341 4.350 0.003 0.000 0.261 55 T C 2.299 177.082 174.700 0.139 0.000 1.040 55 T CA 0.404 62.551 62.100 0.078 0.000 1.145 55 T CB -0.142 68.753 68.868 0.045 0.000 0.866 55 T HN 0.142 nan 8.240 nan 0.000 0.427 56 I N 1.005 121.657 120.570 0.136 0.000 2.335 56 I HA -0.161 4.011 4.170 0.003 0.000 0.251 56 I C 2.711 178.989 176.117 0.267 0.000 1.129 56 I CA 1.156 62.607 61.300 0.251 0.000 1.402 56 I CB -0.321 37.777 38.000 0.164 0.000 1.069 56 I HN 0.175 nan 8.210 nan 0.000 0.424 57 E N 1.342 121.638 120.200 0.160 0.000 2.028 57 E HA -0.177 4.175 4.350 0.003 0.000 0.191 57 E C 2.222 178.886 176.600 0.107 0.000 0.988 57 E CA 1.692 58.166 56.400 0.123 0.000 0.799 57 E CB -0.279 29.469 29.700 0.080 0.000 0.755 57 E HN 0.393 nan 8.360 nan 0.000 0.447 58 A N 0.141 123.022 122.820 0.102 0.000 1.892 58 A HA -0.211 4.112 4.320 0.003 0.000 0.218 58 A C 2.258 179.889 177.584 0.078 0.000 1.188 58 A CA 1.727 53.810 52.037 0.076 0.000 0.631 58 A CB -1.155 17.892 19.000 0.078 0.000 0.822 58 A HN 0.460 nan 8.150 nan 0.000 0.447 59 F N 0.652 120.588 119.950 -0.023 0.000 2.154 59 F HA -0.188 4.341 4.527 0.004 0.000 0.301 59 F C 2.144 177.851 175.800 -0.156 0.000 1.087 59 F CA 2.201 60.144 58.000 -0.095 0.000 1.274 59 F CB -0.166 38.773 39.000 -0.103 0.000 1.009 59 F HN 0.155 nan 8.300 nan 0.000 0.485 60 K N 0.071 120.418 120.400 -0.088 0.000 2.097 60 K HA -0.153 4.170 4.320 0.003 0.000 0.205 60 K C 2.106 178.605 176.600 -0.170 0.000 1.050 60 K CA 1.324 57.506 56.287 -0.176 0.000 0.938 60 K CB -0.110 32.402 32.500 0.020 0.000 0.718 60 K HN 0.262 nan 8.250 nan 0.000 0.442 61 K N 0.722 121.061 120.400 -0.103 0.000 2.057 61 K HA -0.218 4.104 4.320 0.003 0.000 0.207 61 K C 2.092 178.604 176.600 -0.148 0.000 1.049 61 K CA 1.463 57.697 56.287 -0.089 0.000 0.931 61 K CB -0.024 32.449 32.500 -0.046 0.000 0.714 61 K HN 0.232 nan 8.250 nan 0.000 0.440 62 E N 0.466 120.542 120.200 -0.208 0.000 2.106 62 E HA -0.106 4.246 4.350 0.003 0.000 0.192 62 E C 0.516 176.924 176.600 -0.320 0.000 0.984 62 E CA 0.520 56.779 56.400 -0.235 0.000 0.806 62 E CB 0.303 29.866 29.700 -0.227 0.000 0.750 62 E HN 0.011 nan 8.360 nan 0.000 0.458 63 I N 0.790 121.091 120.570 -0.448 0.000 3.110 63 I HA 0.223 4.395 4.170 0.003 0.000 0.314 63 I C 1.437 177.365 176.117 -0.316 0.000 1.020 63 I CA -0.060 60.968 61.300 -0.453 0.000 1.169 63 I CB -0.115 37.503 38.000 -0.636 0.000 1.437 63 I HN 0.058 nan 8.210 nan 0.000 0.595 77 H N 0.908 119.947 119.070 -0.052 0.000 2.561 77 H HA 0.138 4.697 4.556 0.004 0.000 0.278 77 H C 1.607 176.918 175.328 -0.028 0.000 1.014 77 H CA 1.870 57.895 56.048 -0.038 0.000 1.211 77 H CB 0.234 29.977 29.762 -0.032 0.000 1.365 77 H HN 0.374 nan 8.280 nan 0.000 0.594 78 V N -3.029 116.938 119.914 0.088 0.000 2.795 78 V HA 0.003 4.125 4.120 0.003 0.000 0.243 78 V C 2.064 178.166 176.094 0.013 0.000 1.069 78 V CA 0.379 62.705 62.300 0.044 0.000 1.089 78 V CB -0.030 31.807 31.823 0.023 0.000 0.756 78 V HN 0.091 nan 8.190 nan 0.000 0.471 79 M N 2.916 122.505 119.600 -0.019 0.000 2.495 79 M HA 0.171 4.653 4.480 0.003 0.000 0.237 79 M C 1.761 178.016 176.300 -0.075 0.000 1.131 79 M CA 0.380 55.646 55.300 -0.056 0.000 1.032 79 M CB -0.995 31.552 32.600 -0.089 0.000 1.513 79 M HN 0.766 nan 8.290 nan 0.000 0.488 80 N N -0.992 117.672 118.700 -0.061 0.000 2.520 80 N HA -0.125 4.617 4.740 0.003 0.000 0.185 80 N C 1.311 176.805 175.510 -0.027 0.000 1.068 80 N CA 1.129 54.123 53.050 -0.094 0.000 0.911 80 N CB -0.656 37.794 38.487 -0.061 0.000 0.961 80 N HN 0.176 nan 8.380 nan 0.000 0.446 81 T N 0.246 114.814 114.554 0.024 0.000 3.139 81 T HA 0.015 4.367 4.350 0.003 0.000 0.267 81 T C 1.406 176.127 174.700 0.035 0.000 1.164 81 T CA 0.104 62.242 62.100 0.062 0.000 1.075 81 T CB -0.190 68.704 68.868 0.044 0.000 0.904 81 T HN 0.060 nan 8.240 nan 0.000 0.540 82 L N 0.166 121.382 121.223 -0.011 0.000 2.253 82 L HA 0.453 4.795 4.340 0.003 0.000 0.205 82 L C 2.005 178.952 176.870 0.129 0.000 1.078 82 L CA 1.135 56.003 54.840 0.048 0.000 0.805 82 L CB -0.247 41.811 42.059 -0.002 0.000 0.963 82 L HN 0.340 nan 8.230 nan 0.000 0.459 83 I N -1.161 119.354 120.570 -0.092 0.000 2.928 83 I HA -0.156 4.016 4.170 0.003 0.000 0.266 83 I C 1.092 177.078 176.117 -0.218 0.000 1.234 83 I CA 0.540 61.725 61.300 -0.192 0.000 1.483 83 I CB -0.167 37.476 38.000 -0.596 0.000 1.097 83 I HN 0.303 nan 8.210 nan 0.000 0.455 84 H N -0.812 118.343 119.070 0.141 0.000 2.674 84 H HA 0.304 4.862 4.556 0.004 0.000 0.274 84 H C -0.331 175.067 175.328 0.117 0.000 1.121 84 H CA 0.017 56.139 56.048 0.124 0.000 1.132 84 H CB 0.489 30.291 29.762 0.068 0.000 1.606 84 H HN 0.123 nan 8.280 nan 0.000 0.558 85 D N 1.018 121.529 120.400 0.186 0.000 2.620 85 D HA 0.110 4.752 4.640 0.003 0.000 0.252 85 D C 0.619 176.945 176.300 0.043 0.000 1.207 85 D CA -0.279 53.784 54.000 0.105 0.000 0.884 85 D CB 1.770 42.604 40.800 0.057 0.000 1.262 85 D HN 0.063 nan 8.370 nan 0.000 0.552 86 Q N 1.562 121.380 119.800 0.030 0.000 2.297 86 Q HA -0.137 4.205 4.340 0.003 0.000 0.204 86 Q C 0.848 176.535 176.000 -0.523 0.000 0.962 86 Q CA 0.931 56.658 55.803 -0.126 0.000 0.879 86 Q CB 0.562 29.371 28.738 0.118 0.000 0.947 86 Q HN 0.412 nan 8.270 nan 0.000 0.462 87 E N 1.143 121.175 120.200 -0.281 0.000 2.042 87 E HA -0.073 4.280 4.350 0.003 0.000 0.189 87 E C 1.509 177.940 176.600 -0.282 0.000 0.974 87 E CA 1.198 57.432 56.400 -0.276 0.000 0.806 87 E CB 0.219 29.840 29.700 -0.131 0.000 0.769 87 E HN 0.095 nan 8.360 nan 0.000 0.451 88 K N 0.226 120.522 120.400 -0.174 0.000 2.002 88 K HA -0.081 4.241 4.320 0.003 0.000 0.209 88 K C 2.200 178.708 176.600 -0.152 0.000 1.048 88 K CA 1.252 57.473 56.287 -0.110 0.000 0.930 88 K CB -0.355 32.122 32.500 -0.038 0.000 0.714 88 K HN 0.161 nan 8.250 nan 0.000 0.438 89 A N 2.046 124.748 122.820 -0.198 0.000 1.927 89 A HA -0.296 4.026 4.320 0.003 0.000 0.220 89 A C 2.089 179.300 177.584 -0.622 0.000 1.185 89 A CA 2.107 54.000 52.037 -0.240 0.000 0.639 89 A CB -0.541 18.328 19.000 -0.219 0.000 0.820 89 A HN 0.295 nan 8.150 nan 0.000 0.451 90 K N -0.495 119.260 120.400 -1.075 0.000 2.097 90 K HA -0.074 4.248 4.320 0.003 0.000 0.205 90 K C 1.840 178.209 176.600 -0.385 0.000 1.050 90 K CA 1.338 56.992 56.287 -1.055 0.000 0.938 90 K CB -0.292 31.597 32.500 -1.017 0.000 0.718 90 K HN 0.564 nan 8.250 nan 0.000 0.442 91 I N 0.158 120.580 120.570 -0.247 0.000 2.113 91 I HA -0.304 3.868 4.170 0.003 0.000 0.238 91 I C 2.323 178.447 176.117 0.011 0.000 1.070 91 I CA 1.430 62.681 61.300 -0.082 0.000 1.332 91 I CB -0.493 37.482 38.000 -0.041 0.000 1.044 91 I HN 0.226 nan 8.210 nan 0.000 0.402 92 Y N 0.916 121.181 120.300 -0.058 0.000 2.403 92 Y HA -0.275 4.277 4.550 0.003 0.000 0.291 92 Y C 2.390 178.321 175.900 0.052 0.000 1.143 92 Y CA 1.471 59.584 58.100 0.021 0.000 1.257 92 Y CB -0.107 38.378 38.460 0.042 0.000 0.984 92 Y HN 0.122 nan 8.280 nan 0.000 0.550 93 M N -0.799 118.753 119.600 -0.079 0.000 2.160 93 M HA -0.042 4.440 4.480 0.003 0.000 0.264 93 M C 1.854 178.115 176.300 -0.065 0.000 1.073 93 M CA 1.448 56.685 55.300 -0.104 0.000 1.142 93 M CB -0.642 31.960 32.600 0.003 0.000 1.358 93 M HN 0.347 nan 8.290 nan 0.000 0.422 94 L N 0.432 121.635 121.223 -0.033 0.000 2.056 94 L HA -0.154 4.188 4.340 0.003 0.000 0.207 94 L C 2.088 178.965 176.870 0.011 0.000 1.078 94 L CA 1.983 56.833 54.840 0.017 0.000 0.749 94 L CB -1.216 40.865 42.059 0.037 0.000 0.901 94 L HN 0.601 nan 8.230 nan 0.000 0.433 95 N N -1.246 117.453 118.700 -0.002 0.000 2.021 95 N HA -0.332 4.410 4.740 0.003 0.000 0.198 95 N C 2.144 177.652 175.510 -0.002 0.000 1.041 95 N CA 1.845 54.900 53.050 0.009 0.000 0.862 95 N CB -0.356 38.147 38.487 0.028 0.000 1.048 95 N HN 0.307 nan 8.380 nan 0.000 0.427 96 F N 1.522 121.339 119.950 -0.223 0.000 2.069 96 F HA -0.191 4.337 4.527 0.003 0.000 0.298 96 F C 2.598 178.312 175.800 -0.144 0.000 1.113 96 F CA 1.964 59.836 58.000 -0.213 0.000 1.214 96 F CB -0.824 37.950 39.000 -0.376 0.000 0.978 96 F HN 0.023 nan 8.300 nan 0.000 0.474 97 T N 0.859 115.431 114.554 0.031 0.000 2.708 97 T HA -0.196 4.156 4.350 0.003 0.000 0.266 97 T C 2.029 176.605 174.700 -0.206 0.000 1.037 97 T CA 1.592 63.578 62.100 -0.189 0.000 1.146 97 T CB -0.217 68.398 68.868 -0.423 0.000 0.865 97 T HN 0.126 nan 8.240 nan 0.000 0.435 98 M N 1.772 121.341 119.600 -0.051 0.000 2.117 98 M HA -0.076 4.406 4.480 0.003 0.000 0.262 98 M C 2.750 179.105 176.300 0.092 0.000 1.065 98 M CA 1.581 56.954 55.300 0.122 0.000 1.114 98 M CB -1.485 31.196 32.600 0.136 0.000 1.361 98 M HN 0.430 nan 8.290 nan 0.000 0.408 99 S N 0.764 116.449 115.700 -0.025 0.000 2.343 99 S HA -0.165 4.307 4.470 0.003 0.000 0.219 99 S C 1.985 176.535 174.600 -0.083 0.000 1.033 99 S CA 1.387 59.550 58.200 -0.063 0.000 1.014 99 S CB -1.095 62.031 63.200 -0.124 0.000 0.915 99 S HN 0.396 nan 8.310 nan 0.000 0.435 100 L N 0.504 121.624 121.223 -0.171 0.000 2.089 100 L HA -0.114 4.228 4.340 0.003 0.000 0.213 100 L C 2.344 179.209 176.870 -0.008 0.000 1.079 100 L CA 2.156 56.909 54.840 -0.144 0.000 0.758 100 L CB -1.233 40.703 42.059 -0.205 0.000 0.891 100 L HN 0.503 nan 8.230 nan 0.000 0.433 101 Y N 0.524 120.776 120.300 -0.079 0.000 2.181 101 Y HA -0.252 4.300 4.550 0.003 0.000 0.288 101 Y C 2.411 178.328 175.900 0.029 0.000 1.146 101 Y CA 2.070 60.187 58.100 0.028 0.000 1.164 101 Y CB -0.440 38.119 38.460 0.166 0.000 0.982 101 Y HN 0.384 nan 8.280 nan 0.000 0.515 102 N N 0.506 119.159 118.700 -0.077 0.000 2.106 102 N HA -0.201 4.541 4.740 0.003 0.000 0.188 102 N C 1.946 177.351 175.510 -0.176 0.000 1.029 102 N CA 1.541 54.483 53.050 -0.179 0.000 0.848 102 N CB -0.690 37.760 38.487 -0.062 0.000 1.007 102 N HN 0.573 nan 8.380 nan 0.000 0.423 103 E N 1.128 121.255 120.200 -0.122 0.000 2.070 103 E HA -0.206 4.146 4.350 0.003 0.000 0.197 103 E C 1.256 177.771 176.600 -0.141 0.000 1.004 103 E CA 1.184 57.513 56.400 -0.119 0.000 0.805 103 E CB 0.188 29.825 29.700 -0.105 0.000 0.744 103 E HN 0.093 nan 8.360 nan 0.000 0.451 104 K N 0.381 120.700 120.400 -0.136 0.000 2.147 104 K HA -0.101 4.221 4.320 0.003 0.000 0.205 104 K C 2.267 178.755 176.600 -0.187 0.000 1.049 104 K CA 0.591 56.801 56.287 -0.129 0.000 0.936 104 K CB -0.399 32.072 32.500 -0.048 0.000 0.722 104 K HN 0.285 nan 8.250 nan 0.000 0.446 105 L N 0.682 121.742 121.223 -0.272 0.000 2.093 105 L HA -0.200 4.142 4.340 0.003 0.000 0.208 105 L C 2.105 178.848 176.870 -0.212 0.000 1.085 105 L CA 1.214 55.881 54.840 -0.288 0.000 0.755 105 L CB -0.190 41.646 42.059 -0.372 0.000 0.904 105 L HN 0.014 nan 8.230 nan 0.000 0.435 106 K N -0.188 120.103 120.400 -0.181 0.000 1.984 106 K HA -0.209 4.113 4.320 0.003 0.000 0.209 106 K C 1.978 178.475 176.600 -0.172 0.000 1.046 106 K CA 1.190 57.390 56.287 -0.145 0.000 0.934 106 K CB -0.556 31.870 32.500 -0.124 0.000 0.717 106 K HN 0.177 nan 8.250 nan 0.000 0.438 107 Q N 0.414 120.091 119.800 -0.204 0.000 2.268 107 Q HA -0.177 4.165 4.340 0.003 0.000 0.210 107 Q C 1.800 177.581 176.000 -0.366 0.000 0.988 107 Q CA 1.254 56.883 55.803 -0.291 0.000 0.883 107 Q CB -0.135 28.443 28.738 -0.266 0.000 0.911 107 Q HN 0.284 nan 8.270 nan 0.000 0.430 108 L N -0.122 120.962 121.223 -0.231 0.000 2.141 108 L HA -0.198 4.144 4.340 0.003 0.000 0.209 108 L C 2.197 179.138 176.870 0.119 0.000 1.094 108 L CA 0.993 55.767 54.840 -0.109 0.000 0.763 108 L CB -0.136 41.745 42.059 -0.296 0.000 0.908 108 L HN 0.095 nan 8.230 nan 0.000 0.437 109 K N 0.034 120.432 120.400 -0.004 0.000 1.991 109 K HA -0.086 4.236 4.320 0.003 0.000 0.208 109 K C 1.741 178.457 176.600 0.193 0.000 1.038 109 K CA 1.624 57.975 56.287 0.106 0.000 0.943 109 K CB -0.349 32.160 32.500 0.016 0.000 0.736 109 K HN 0.373 nan 8.250 nan 0.000 0.440 110 D N -0.710 119.674 120.400 -0.026 0.000 2.414 110 D HA 0.053 4.695 4.640 0.003 0.000 0.237 110 D C 1.175 177.227 176.300 -0.414 0.000 0.975 110 D CA 0.250 54.210 54.000 -0.066 0.000 0.917 110 D CB -1.138 39.630 40.800 -0.054 0.000 1.061 110 D HN 0.125 nan 8.370 nan 0.000 0.480 111 G N 2.764 111.275 108.800 -0.482 0.000 2.902 111 G HA2 0.114 4.076 3.960 0.003 0.000 0.240 111 G HA3 0.114 4.076 3.960 0.003 0.000 0.240 111 G C -2.166 172.054 174.900 -1.133 0.000 1.244 111 G CA -0.450 44.287 45.100 -0.605 0.000 0.862 111 G HN 0.127 nan 8.290 nan 0.000 0.603 112 P HA 0.020 nan 4.420 nan 0.000 0.271 112 P C -0.317 176.615 177.300 -0.613 0.000 1.218 112 P CA 0.046 62.805 63.100 -0.569 0.000 0.780 112 P CB 0.680 32.253 31.700 -0.212 0.000 0.901 113 W N 3.199 124.491 121.300 -0.012 0.000 1.844 113 W HA 0.096 4.756 4.660 0.000 0.000 0.310 113 W C 0.410 176.934 176.519 0.008 0.000 0.760 113 W CA -0.301 57.041 57.345 -0.006 0.000 2.103 113 W CB 0.167 29.622 29.460 -0.008 0.000 2.217 113 W HN 0.441 nan 8.180 nan 0.000 0.408 114 D N -1.518 118.952 120.400 0.116 0.000 2.539 114 D HA 0.117 4.759 4.640 0.003 0.000 0.276 114 D C 1.230 177.583 176.300 0.089 0.000 1.206 114 D CA -0.573 53.483 54.000 0.094 0.000 1.081 114 D CB 0.856 41.683 40.800 0.045 0.000 1.142 114 D HN -0.099 nan 8.370 nan 0.000 0.595 115 V N -0.390 119.569 119.914 0.075 0.000 2.324 115 V HA -0.299 3.823 4.120 0.003 0.000 0.250 115 V C 2.618 178.760 176.094 0.079 0.000 1.060 115 V CA 2.336 64.684 62.300 0.081 0.000 1.042 115 V CB -0.790 31.069 31.823 0.061 0.000 0.650 115 V HN 0.502 nan 8.190 nan 0.000 0.450 116 M N 0.003 119.632 119.600 0.048 0.000 2.088 116 M HA -0.210 4.272 4.480 0.003 0.000 0.256 116 M C 1.934 178.263 176.300 0.048 0.000 1.071 116 M CA 1.977 57.298 55.300 0.034 0.000 1.097 116 M CB -0.937 31.662 32.600 -0.001 0.000 1.315 116 M HN 0.307 nan 8.290 nan 0.000 0.406 117 L N -0.125 121.117 121.223 0.033 0.000 2.081 117 L HA -0.228 4.114 4.340 0.003 0.000 0.212 117 L C 2.163 179.094 176.870 0.100 0.000 1.080 117 L CA 1.995 56.855 54.840 0.034 0.000 0.754 117 L CB -0.812 41.252 42.059 0.008 0.000 0.893 117 L HN 0.357 nan 8.230 nan 0.000 0.433 118 K N -0.971 119.513 120.400 0.139 0.000 1.984 118 K HA -0.147 4.175 4.320 0.003 0.000 0.209 118 K C 2.255 179.033 176.600 0.297 0.000 1.046 118 K CA 1.597 58.011 56.287 0.211 0.000 0.934 118 K CB -0.149 32.485 32.500 0.222 0.000 0.717 118 K HN 0.247 nan 8.250 nan 0.000 0.438 119 R N 0.140 120.783 120.500 0.239 0.000 2.103 119 R HA -0.123 4.219 4.340 0.003 0.000 0.242 119 R C 2.449 178.897 176.300 0.246 0.000 1.142 119 R CA 1.737 57.981 56.100 0.240 0.000 0.960 119 R CB -0.261 30.116 30.300 0.128 0.000 0.858 119 R HN 0.120 nan 8.270 nan 0.000 0.439 120 S N 0.994 116.795 115.700 0.169 0.000 2.356 120 S HA -0.091 4.381 4.470 0.003 0.000 0.223 120 S C 1.937 176.644 174.600 0.178 0.000 1.032 120 S CA 1.018 59.303 58.200 0.141 0.000 1.005 120 S CB -0.171 63.074 63.200 0.075 0.000 0.867 120 S HN 0.232 nan 8.310 nan 0.000 0.449 121 L N -0.839 120.485 121.223 0.168 0.000 2.083 121 L HA -0.131 4.211 4.340 0.003 0.000 0.209 121 L C 2.270 179.208 176.870 0.113 0.000 1.083 121 L CA 1.326 56.245 54.840 0.132 0.000 0.752 121 L CB -0.439 41.655 42.059 0.058 0.000 0.899 121 L HN 0.428 nan 8.230 nan 0.000 0.433 122 W N -1.270 120.114 121.300 0.140 0.000 2.418 122 W HA -0.183 4.478 4.660 0.002 0.000 0.292 122 W C 2.827 179.425 176.519 0.132 0.000 1.213 122 W CA 0.658 58.080 57.345 0.128 0.000 1.283 122 W CB -0.492 29.030 29.460 0.105 0.000 1.119 122 W HN 0.202 nan 8.180 nan 0.000 0.542 123 C N -0.330 119.195 119.300 0.376 0.000 2.432 123 C HA -0.244 4.218 4.460 0.003 0.000 0.277 123 C C 2.825 177.936 174.990 0.201 0.000 1.249 123 C CA 1.600 60.795 59.018 0.295 0.000 1.725 123 C CB -1.301 26.609 27.740 0.283 0.000 2.028 123 C HN 0.457 nan 8.230 nan 0.000 0.477 124 C N 0.688 120.085 119.300 0.162 0.000 2.413 124 C HA -0.105 4.357 4.460 0.003 0.000 0.276 124 C C 2.433 177.495 174.990 0.119 0.000 1.248 124 C CA 1.263 60.309 59.018 0.046 0.000 1.742 124 C CB -1.507 26.353 27.740 0.199 0.000 2.017 124 C HN 0.628 nan 8.230 nan 0.000 0.481 125 I N 1.199 121.891 120.570 0.203 0.000 2.163 125 I HA -0.213 3.959 4.170 0.003 0.000 0.243 125 I C 2.207 178.452 176.117 0.214 0.000 1.085 125 I CA 1.651 63.078 61.300 0.212 0.000 1.347 125 I CB -0.609 37.471 38.000 0.133 0.000 1.044 125 I HN 0.387 nan 8.210 nan 0.000 0.408 126 D N 0.853 121.393 120.400 0.233 0.000 2.097 126 D HA -0.116 4.526 4.640 0.003 0.000 0.197 126 D C 2.391 178.712 176.300 0.034 0.000 0.984 126 D CA 1.175 55.296 54.000 0.202 0.000 0.826 126 D CB -0.324 40.625 40.800 0.248 0.000 0.973 126 D HN 0.290 nan 8.370 nan 0.000 0.460 127 L N -0.114 121.106 121.223 -0.006 0.000 2.012 127 L HA -0.171 4.171 4.340 0.003 0.000 0.210 127 L C 2.589 179.384 176.870 -0.124 0.000 1.073 127 L CA 1.129 55.893 54.840 -0.125 0.000 0.748 127 L CB -0.493 41.458 42.059 -0.179 0.000 0.891 127 L HN -0.015 nan 8.230 nan 0.000 0.431 128 F N -0.653 119.258 119.950 -0.065 0.000 2.171 128 F HA -0.217 4.312 4.527 0.004 0.000 0.300 128 F C 2.688 178.408 175.800 -0.135 0.000 1.090 128 F CA 1.025 58.967 58.000 -0.097 0.000 1.293 128 F CB -0.095 38.835 39.000 -0.117 0.000 1.013 128 F HN 0.013 nan 8.300 nan 0.000 0.486 129 S N -1.115 114.608 115.700 0.038 0.000 2.406 129 S HA -0.199 4.273 4.470 0.003 0.000 0.228 129 S C 2.087 176.363 174.600 -0.540 0.000 1.020 129 S CA 0.924 59.059 58.200 -0.109 0.000 0.965 129 S CB -0.607 62.617 63.200 0.040 0.000 0.798 129 S HN 0.584 nan 8.310 nan 0.000 0.488 130 C N 1.672 120.511 119.300 -0.768 0.000 2.425 130 C HA 0.024 4.486 4.460 0.003 0.000 0.277 130 C C 2.340 176.990 174.990 -0.567 0.000 1.280 130 C CA 0.386 58.763 59.018 -1.067 0.000 1.744 130 C CB -1.432 25.950 27.740 -0.597 0.000 1.989 130 C HN 0.573 nan 8.230 nan 0.000 0.491 131 I N 0.377 120.803 120.570 -0.241 0.000 2.163 131 I HA -0.169 4.003 4.170 0.003 0.000 0.240 131 I C 2.522 178.634 176.117 -0.008 0.000 1.081 131 I CA 1.490 62.798 61.300 0.012 0.000 1.353 131 I CB -0.542 37.583 38.000 0.209 0.000 1.054 131 I HN 0.300 nan 8.210 nan 0.000 0.407 132 L N -0.040 121.169 121.223 -0.024 0.000 2.079 132 L HA -0.276 4.066 4.340 0.003 0.000 0.210 132 L C 2.687 179.530 176.870 -0.045 0.000 1.081 132 L CA 1.497 56.332 54.840 -0.008 0.000 0.752 132 L CB -0.639 41.421 42.059 0.001 0.000 0.896 132 L HN 0.346 nan 8.230 nan 0.000 0.433 133 H N -0.156 118.797 119.070 -0.196 0.000 2.284 133 H HA -0.086 4.473 4.556 0.004 0.000 0.304 133 H C 2.192 177.385 175.328 -0.225 0.000 1.069 133 H CA 1.549 57.514 56.048 -0.137 0.000 1.327 133 H CB -0.028 29.721 29.762 -0.022 0.000 1.387 133 H HN 0.079 nan 8.280 nan 0.000 0.498 134 L N -0.813 120.159 121.223 -0.417 0.000 2.079 134 L HA -0.177 4.165 4.340 0.003 0.000 0.210 134 L C 0.783 177.155 176.870 -0.830 0.000 1.081 134 L CA 0.864 55.228 54.840 -0.792 0.000 0.752 134 L CB -0.204 40.989 42.059 -1.442 0.000 0.896 134 L HN 0.503 nan 8.230 nan 0.000 0.433 135 W N -0.315 120.928 121.300 -0.095 0.000 1.658 135 W HA 0.241 4.902 4.660 0.003 0.000 0.325 135 W C 1.436 177.912 176.519 -0.072 0.000 0.833 135 W CA -0.780 56.517 57.345 -0.080 0.000 2.665 135 W CB -0.167 29.244 29.460 -0.081 0.000 1.615 135 W HN 0.103 nan 8.180 nan 0.000 0.589 136 K N 1.193 121.600 120.400 0.011 0.000 2.148 136 K HA -0.136 4.186 4.320 0.003 0.000 0.204 136 K C 1.104 177.718 176.600 0.024 0.000 1.050 136 K CA 1.347 57.636 56.287 0.003 0.000 0.942 136 K CB 0.251 32.717 32.500 -0.058 0.000 0.724 136 K HN 0.091 nan 8.250 nan 0.000 0.446 137 E N -0.096 120.120 120.200 0.027 0.000 2.463 137 E HA -0.014 4.338 4.350 0.003 0.000 0.191 137 E C -0.024 176.608 176.600 0.053 0.000 1.083 137 E CA 0.166 56.584 56.400 0.030 0.000 0.872 137 E CB 0.108 29.820 29.700 0.020 0.000 0.966 137 E HN 0.403 nan 8.360 nan 0.000 0.491 138 N N -0.126 118.622 118.700 0.080 0.000 2.143 138 N HA 0.192 4.934 4.740 0.003 0.000 0.229 138 N C -0.523 175.014 175.510 0.046 0.000 1.294 138 N CA -0.096 52.994 53.050 0.067 0.000 0.883 138 N CB 1.215 39.756 38.487 0.091 0.000 1.148 138 N HN -0.043 nan 8.380 nan 0.000 0.511 139 I N 1.681 122.281 120.570 0.050 0.000 2.362 139 I HA 0.185 4.357 4.170 0.003 0.000 0.289 139 I C 0.540 176.666 176.117 0.014 0.000 0.994 139 I CA -0.769 60.551 61.300 0.032 0.000 1.158 139 I CB 1.521 39.549 38.000 0.047 0.000 1.315 139 I HN 0.042 nan 8.210 nan 0.000 0.451 140 S N 3.650 119.353 115.700 0.004 0.000 2.560 140 S HA -0.062 4.410 4.470 0.003 0.000 0.276 140 S C 1.101 175.698 174.600 -0.004 0.000 1.350 140 S CA -0.115 58.084 58.200 -0.001 0.000 1.024 140 S CB 0.915 64.112 63.200 -0.005 0.000 0.864 140 S HN 0.830 nan 8.310 nan 0.000 0.536 141 E N 1.301 121.498 120.200 -0.005 0.000 2.110 141 E HA -0.159 4.193 4.350 0.003 0.000 0.193 141 E C 1.642 178.233 176.600 -0.014 0.000 0.988 141 E CA 1.665 58.060 56.400 -0.008 0.000 0.804 141 E CB -0.491 29.205 29.700 -0.006 0.000 0.745 141 E HN 0.859 nan 8.360 nan 0.000 0.458 142 T N -0.150 114.395 114.554 -0.014 0.000 2.708 142 T HA -0.112 4.240 4.350 0.003 0.000 0.266 142 T C 2.048 176.731 174.700 -0.029 0.000 1.037 142 T CA 1.354 63.442 62.100 -0.019 0.000 1.146 142 T CB -0.245 68.614 68.868 -0.016 0.000 0.865 142 T HN 0.080 nan 8.240 nan 0.000 0.435 143 S N 0.911 116.596 115.700 -0.026 0.000 2.399 143 S HA -0.115 4.357 4.470 0.003 0.000 0.231 143 S C 2.344 176.915 174.600 -0.048 0.000 1.022 143 S CA 1.310 59.489 58.200 -0.034 0.000 0.983 143 S CB -0.602 62.587 63.200 -0.018 0.000 0.803 143 S HN 0.548 nan 8.310 nan 0.000 0.480 144 T N 3.036 117.569 114.554 -0.034 0.000 2.708 144 T HA -0.087 4.265 4.350 0.003 0.000 0.266 144 T C 1.732 176.395 174.700 -0.061 0.000 1.037 144 T CA 1.177 63.254 62.100 -0.039 0.000 1.146 144 T CB -0.402 68.454 68.868 -0.021 0.000 0.865 144 T HN 0.419 nan 8.240 nan 0.000 0.435 145 N N 0.937 119.605 118.700 -0.052 0.000 2.120 145 N HA -0.063 4.679 4.740 0.003 0.000 0.188 145 N C 2.189 177.647 175.510 -0.088 0.000 1.024 145 N CA 1.000 54.016 53.050 -0.056 0.000 0.852 145 N CB -0.545 37.919 38.487 -0.038 0.000 1.003 145 N HN 0.235 nan 8.380 nan 0.000 0.424 146 S N 1.026 116.668 115.700 -0.098 0.000 2.370 146 S HA 0.031 4.503 4.470 0.003 0.000 0.226 146 S C 2.086 176.536 174.600 -0.251 0.000 1.033 146 S CA 0.632 58.749 58.200 -0.138 0.000 1.011 146 S CB -0.142 62.993 63.200 -0.108 0.000 0.852 146 S HN 0.192 nan 8.310 nan 0.000 0.457 147 L N 0.823 121.890 121.223 -0.260 0.000 2.027 147 L HA -0.119 4.223 4.340 0.003 0.000 0.206 147 L C 2.780 179.403 176.870 -0.412 0.000 1.074 147 L CA 1.335 55.914 54.840 -0.434 0.000 0.745 147 L CB -0.652 41.257 42.059 -0.250 0.000 0.898 147 L HN 0.374 nan 8.230 nan 0.000 0.433 148 Q N -0.071 119.598 119.800 -0.218 0.000 2.181 148 Q HA -0.258 4.084 4.340 0.003 0.000 0.205 148 Q C 2.174 178.095 176.000 -0.133 0.000 0.980 148 Q CA 1.429 57.145 55.803 -0.145 0.000 0.862 148 Q CB -0.066 28.626 28.738 -0.078 0.000 0.905 148 Q HN 0.384 nan 8.270 nan 0.000 0.429 149 K N 0.762 121.080 120.400 -0.138 0.000 2.025 149 K HA -0.120 4.202 4.320 0.003 0.000 0.207 149 K C 2.059 178.639 176.600 -0.033 0.000 1.049 149 K CA 1.018 57.279 56.287 -0.043 0.000 0.933 149 K CB 0.128 32.599 32.500 -0.047 0.000 0.714 149 K HN 0.050 nan 8.250 nan 0.000 0.438 150 R N 0.298 120.627 120.500 -0.286 0.000 2.096 150 R HA -0.073 4.270 4.340 0.003 0.000 0.235 150 R C 2.299 178.477 176.300 -0.202 0.000 1.127 150 R CA 1.408 57.275 56.100 -0.388 0.000 0.968 150 R CB -0.302 29.332 30.300 -1.109 0.000 0.861 150 R HN 0.223 nan 8.270 nan 0.000 0.440 151 I N 0.983 121.403 120.570 -0.251 0.000 2.179 151 I HA -0.323 3.849 4.170 0.003 0.000 0.242 151 I C 2.625 178.733 176.117 -0.015 0.000 1.088 151 I CA 1.353 62.611 61.300 -0.070 0.000 1.357 151 I CB -0.280 37.681 38.000 -0.066 0.000 1.051 151 I HN 0.160 nan 8.210 nan 0.000 0.409 152 K N 0.526 120.916 120.400 -0.017 0.000 2.032 152 K HA -0.261 4.061 4.320 0.003 0.000 0.209 152 K C 2.322 178.902 176.600 -0.033 0.000 1.048 152 K CA 1.893 58.165 56.287 -0.024 0.000 0.927 152 K CB -0.355 32.135 32.500 -0.016 0.000 0.712 152 K HN 0.130 nan 8.250 nan 0.000 0.441 153 Y N 0.930 121.152 120.300 -0.130 0.000 2.256 153 Y HA -0.312 4.239 4.550 0.003 0.000 0.288 153 Y C 2.574 178.372 175.900 -0.170 0.000 1.155 153 Y CA 1.342 59.322 58.100 -0.201 0.000 1.203 153 Y CB -0.372 38.079 38.460 -0.015 0.000 0.980 153 Y HN 0.257 nan 8.280 nan 0.000 0.530 154 C N -0.210 119.189 119.300 0.164 0.000 2.453 154 C HA -0.154 4.308 4.460 0.003 0.000 0.277 154 C C 2.668 177.624 174.990 -0.056 0.000 1.262 154 C CA 0.669 59.769 59.018 0.136 0.000 1.718 154 C CB -0.720 27.084 27.740 0.106 0.000 2.031 154 C HN 0.455 nan 8.230 nan 0.000 0.480 155 K N 1.053 121.375 120.400 -0.130 0.000 1.991 155 K HA -0.120 4.202 4.320 0.003 0.000 0.212 155 K C 1.793 178.300 176.600 -0.154 0.000 1.049 155 K CA 1.462 57.638 56.287 -0.184 0.000 0.932 155 K CB -0.726 31.690 32.500 -0.140 0.000 0.717 155 K HN 0.523 nan 8.250 nan 0.000 0.441 156 I N 0.227 120.672 120.570 -0.208 0.000 2.087 156 I HA -0.356 3.816 4.170 0.003 0.000 0.240 156 I C 2.470 178.486 176.117 -0.169 0.000 1.054 156 I CA 1.819 62.961 61.300 -0.263 0.000 1.311 156 I CB -0.597 37.107 38.000 -0.493 0.000 1.024 156 I HN 0.178 nan 8.210 nan 0.000 0.402 157 Y N 0.408 120.690 120.300 -0.030 0.000 2.181 157 Y HA -0.241 4.312 4.550 0.004 0.000 0.288 157 Y C 2.585 178.487 175.900 0.002 0.000 1.146 157 Y CA 0.682 58.788 58.100 0.009 0.000 1.164 157 Y CB -0.232 38.267 38.460 0.065 0.000 0.982 157 Y HN 0.125 nan 8.280 nan 0.000 0.515 158 L N -0.785 120.495 121.223 0.095 0.000 2.042 158 L HA -0.297 4.045 4.340 0.003 0.000 0.210 158 L C 2.465 179.365 176.870 0.051 0.000 1.076 158 L CA 1.361 56.221 54.840 0.034 0.000 0.749 158 L CB -0.580 41.401 42.059 -0.130 0.000 0.893 158 L HN 0.183 nan 8.230 nan 0.000 0.432 159 S N -0.239 115.471 115.700 0.017 0.000 2.370 159 S HA -0.215 4.257 4.470 0.003 0.000 0.226 159 S C 1.869 176.489 174.600 0.033 0.000 1.033 159 S CA 1.395 59.605 58.200 0.016 0.000 1.011 159 S CB -0.173 63.016 63.200 -0.019 0.000 0.852 159 S HN 0.405 nan 8.310 nan 0.000 0.457 160 K N 0.951 121.382 120.400 0.052 0.000 2.057 160 K HA 0.045 4.367 4.320 0.003 0.000 0.206 160 K C 2.018 178.646 176.600 0.046 0.000 1.050 160 K CA 0.872 57.190 56.287 0.052 0.000 0.935 160 K CB -0.411 32.148 32.500 0.099 0.000 0.715 160 K HN 0.298 nan 8.250 nan 0.000 0.439 161 L N 0.702 121.973 121.223 0.080 0.000 2.191 161 L HA -0.183 4.159 4.340 0.003 0.000 0.212 161 L C 2.531 179.439 176.870 0.063 0.000 1.103 161 L CA 0.857 55.745 54.840 0.080 0.000 0.769 161 L CB -0.487 41.650 42.059 0.130 0.000 0.908 161 L HN 0.223 nan 8.230 nan 0.000 0.438 162 A N 0.079 122.936 122.820 0.063 0.000 1.872 162 A HA -0.163 4.159 4.320 0.003 0.000 0.214 162 A C 2.286 179.890 177.584 0.033 0.000 1.187 162 A CA 1.264 53.335 52.037 0.057 0.000 0.614 162 A CB -0.208 18.830 19.000 0.062 0.000 0.826 162 A HN 0.273 nan 8.150 nan 0.000 0.442 163 K N -1.650 118.762 120.400 0.021 0.000 2.211 163 K HA 0.110 4.432 4.320 0.003 0.000 0.203 163 K C 1.170 177.765 176.600 -0.008 0.000 1.050 163 K CA 0.688 56.978 56.287 0.005 0.000 0.945 163 K CB -0.140 32.359 32.500 -0.001 0.000 0.732 163 K HN 0.719 nan 8.250 nan 0.000 0.451 164 G N 1.315 110.107 108.800 -0.014 0.000 2.157 164 G HA2 -0.306 3.656 3.960 0.003 0.000 0.239 164 G HA3 -0.306 3.656 3.960 0.003 0.000 0.239 164 G C 0.577 175.431 174.900 -0.076 0.000 0.982 164 G CA 0.435 45.510 45.100 -0.042 0.000 0.650 164 G HN 0.437 nan 8.290 nan 0.000 0.527 165 E N -0.415 119.751 120.200 -0.057 0.000 2.204 165 E HA 0.050 4.402 4.350 0.003 0.000 0.195 165 E C 2.173 178.703 176.600 -0.116 0.000 0.990 165 E CA 1.272 57.632 56.400 -0.066 0.000 0.821 165 E CB -0.066 29.616 29.700 -0.030 0.000 0.750 165 E HN 0.705 nan 8.360 nan 0.000 0.477 166 I N -0.914 119.570 120.570 -0.144 0.000 4.197 166 I HA 0.177 4.349 4.170 0.003 0.000 0.307 166 I C 1.478 177.283 176.117 -0.520 0.000 1.236 166 I CA 0.117 61.246 61.300 -0.284 0.000 1.321 166 I CB 0.396 38.328 38.000 -0.114 0.000 1.309 166 I HN 0.008 nan 8.210 nan 0.000 0.450 167 G N 0.000 108.649 108.800 -0.251 0.000 5.446 167 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 167 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 167 G CA 0.000 44.998 45.100 -0.171 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925