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 3lhk_1_B DATA FIRST_RESID 62 DATA SEQUENCE AKIIGYARVS FNAQKDDLER QIQLIKSYAE ENGWDIQILK DIGSGLNEKR DATA SEQUENCE KNYKKLLKXV XNRKVEKVII AYPDRLTRFG FETLKEFFKS YGTEIVIINK DATA SEQUENCE KHKTPQEELV EDLITIVSHF AGKLYGXHSH KYKKLTKTVK EIVRE 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.546 177.584 -0.064 0.000 1.274 62 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 62 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 63 K N 0.146 120.496 120.400 -0.082 0.000 2.523 63 K HA 0.803 5.123 4.320 -0.000 0.000 0.257 63 K C -1.759 174.780 176.600 -0.102 0.000 0.932 63 K CA -0.330 55.911 56.287 -0.076 0.000 0.812 63 K CB 1.335 33.796 32.500 -0.065 0.000 1.326 63 K HN 0.258 nan 8.250 nan 0.000 0.433 64 I N 4.998 125.516 120.570 -0.086 0.000 2.389 64 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 64 I C -0.536 175.568 176.117 -0.021 0.000 0.999 64 I CA -0.932 60.310 61.300 -0.097 0.000 1.129 64 I CB 1.259 39.171 38.000 -0.146 0.000 1.288 64 I HN 0.357 nan 8.210 nan 0.000 0.444 65 I N 5.044 125.607 120.570 -0.011 0.000 2.404 65 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 65 I C 0.629 176.801 176.117 0.092 0.000 0.992 65 I CA -0.433 60.888 61.300 0.036 0.000 1.149 65 I CB 1.494 39.504 38.000 0.016 0.000 1.315 65 I HN 0.555 nan 8.210 nan 0.000 0.446 66 G N 5.108 113.975 108.800 0.112 0.000 2.356 66 G HA2 0.407 4.367 3.960 -0.000 0.000 0.298 66 G HA3 0.407 4.367 3.960 -0.000 0.000 0.298 66 G C -1.645 173.351 174.900 0.160 0.000 1.145 66 G CA -0.195 44.984 45.100 0.131 0.000 0.850 66 G HN 0.501 nan 8.290 nan 0.000 0.487 67 Y N 1.889 122.216 120.300 0.046 0.000 2.331 67 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 67 Y C -0.158 175.744 175.900 0.003 0.000 0.960 67 Y CA -0.958 57.167 58.100 0.041 0.000 1.130 67 Y CB 1.719 40.230 38.460 0.085 0.000 1.164 67 Y HN 0.771 nan 8.280 nan 0.000 0.458 68 A N 7.043 129.463 122.820 -0.666 0.000 2.365 68 A HA 0.900 5.220 4.320 -0.000 0.000 0.318 68 A C -1.281 175.899 177.584 -0.674 0.000 1.091 68 A CA -0.917 50.818 52.037 -0.503 0.000 0.763 68 A CB 1.504 20.343 19.000 -0.269 0.000 1.248 68 A HN 0.794 nan 8.150 nan 0.000 0.442 69 R N 1.038 121.286 120.500 -0.420 0.000 2.535 69 R HA 0.597 4.936 4.340 -0.000 0.000 0.274 69 R C -1.699 174.486 176.300 -0.191 0.000 1.090 69 R CA -0.368 55.551 56.100 -0.301 0.000 0.930 69 R CB 2.047 32.232 30.300 -0.191 0.000 1.223 69 R HN 1.047 nan 8.270 nan 0.000 0.441 70 V N 0.094 119.920 119.914 -0.148 0.000 3.102 70 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 70 V C 0.316 176.303 176.094 -0.178 0.000 1.135 70 V CA -0.675 61.556 62.300 -0.115 0.000 1.022 70 V CB 2.127 33.920 31.823 -0.049 0.000 1.056 70 V HN 0.766 nan 8.190 nan 0.000 0.436 71 S N 0.703 116.233 115.700 -0.282 0.000 2.425 71 S HA 0.403 4.873 4.470 -0.000 0.000 0.225 71 S C 0.018 174.157 174.600 -0.769 0.000 1.024 71 S CA 0.962 58.780 58.200 -0.637 0.000 0.951 71 S CB -0.337 62.243 63.200 -1.033 0.000 0.796 71 S HN 0.641 nan 8.310 nan 0.000 0.498 72 F N 0.591 120.542 119.950 0.001 0.000 2.593 72 F HA 0.469 4.996 4.527 -0.000 0.000 0.320 72 F C 0.930 176.732 175.800 0.002 0.000 1.060 72 F CA -1.249 56.754 58.000 0.005 0.000 0.940 72 F CB 0.873 39.879 39.000 0.009 0.000 1.268 72 F HN -0.295 nan 8.300 nan 0.000 0.475 73 N N 1.051 119.875 118.700 0.206 0.000 2.094 73 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 73 N C 1.893 177.463 175.510 0.100 0.000 1.023 73 N CA 1.630 54.747 53.050 0.112 0.000 0.857 73 N CB -0.499 38.040 38.487 0.086 0.000 1.013 73 N HN 0.752 nan 8.380 nan 0.000 0.426 74 A N 0.829 123.717 122.820 0.114 0.000 2.084 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 74 A C 1.754 179.388 177.584 0.083 0.000 1.161 74 A CA 1.354 53.437 52.037 0.077 0.000 0.653 74 A CB -0.477 18.550 19.000 0.045 0.000 0.802 74 A HN 0.465 nan 8.150 nan 0.000 0.457 75 Q N -0.979 118.892 119.800 0.117 0.000 2.280 75 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 75 Q C 1.284 177.315 176.000 0.052 0.000 0.903 75 Q CA 0.033 55.891 55.803 0.091 0.000 0.948 75 Q CB 0.100 28.906 28.738 0.113 0.000 1.058 75 Q HN 0.620 nan 8.270 nan 0.000 0.493 76 K N 0.827 121.253 120.400 0.043 0.000 2.160 76 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 76 K C 1.051 177.661 176.600 0.017 0.000 1.047 76 K CA 1.470 57.770 56.287 0.022 0.000 0.930 76 K CB 0.143 32.656 32.500 0.021 0.000 0.720 76 K HN 0.225 nan 8.250 nan 0.000 0.450 77 D N 0.590 121.005 120.400 0.025 0.000 2.117 77 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 77 D C 1.525 177.840 176.300 0.024 0.000 0.987 77 D CA 1.255 55.269 54.000 0.023 0.000 0.829 77 D CB -0.325 40.491 40.800 0.026 0.000 0.961 77 D HN 0.221 nan 8.370 nan 0.000 0.460 78 D N -0.462 119.958 120.400 0.032 0.000 2.178 78 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 78 D C 1.965 178.270 176.300 0.009 0.000 0.974 78 D CA 0.276 54.297 54.000 0.035 0.000 0.841 78 D CB -0.022 40.813 40.800 0.058 0.000 0.953 78 D HN 0.010 nan 8.370 nan 0.000 0.478 79 L N 0.642 121.860 121.223 -0.008 0.000 2.017 79 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 79 L C 1.999 178.848 176.870 -0.035 0.000 1.073 79 L CA 1.722 56.537 54.840 -0.042 0.000 0.745 79 L CB -0.478 41.551 42.059 -0.050 0.000 0.894 79 L HN -0.037 nan 8.230 nan 0.000 0.432 80 E N -0.312 119.879 120.200 -0.015 0.000 2.110 80 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 80 E C 2.324 178.925 176.600 0.001 0.000 0.988 80 E CA 0.875 57.271 56.400 -0.007 0.000 0.804 80 E CB -0.282 29.419 29.700 0.002 0.000 0.745 80 E HN 0.481 nan 8.360 nan 0.000 0.458 81 R N 0.875 121.380 120.500 0.008 0.000 2.083 81 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 81 R C 2.195 178.501 176.300 0.010 0.000 1.137 81 R CA 1.629 57.740 56.100 0.018 0.000 0.951 81 R CB -0.075 30.244 30.300 0.032 0.000 0.851 81 R HN 0.215 nan 8.270 nan 0.000 0.434 82 Q N 0.096 119.890 119.800 -0.011 0.000 2.061 82 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 82 Q C 2.237 178.224 176.000 -0.023 0.000 0.984 82 Q CA 1.975 57.757 55.803 -0.034 0.000 0.846 82 Q CB -0.167 28.519 28.738 -0.087 0.000 0.902 82 Q HN 0.420 nan 8.270 nan 0.000 0.421 83 I N 0.509 121.066 120.570 -0.023 0.000 2.286 83 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 83 I C 2.328 178.457 176.117 0.021 0.000 1.115 83 I CA 0.911 62.207 61.300 -0.007 0.000 1.392 83 I CB -0.104 37.887 38.000 -0.015 0.000 1.065 83 I HN 0.196 nan 8.210 nan 0.000 0.418 84 Q N -0.143 119.670 119.800 0.022 0.000 2.123 84 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 84 Q C 2.259 178.289 176.000 0.051 0.000 0.966 84 Q CA 1.128 56.952 55.803 0.034 0.000 0.845 84 Q CB -0.557 28.199 28.738 0.029 0.000 0.907 84 Q HN 0.391 nan 8.270 nan 0.000 0.439 85 L N 0.707 121.959 121.223 0.048 0.000 2.012 85 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 85 L C 2.118 179.047 176.870 0.097 0.000 1.073 85 L CA 1.529 56.407 54.840 0.064 0.000 0.748 85 L CB -0.519 41.563 42.059 0.039 0.000 0.891 85 L HN 0.122 nan 8.230 nan 0.000 0.431 86 I N -0.894 119.723 120.570 0.079 0.000 2.179 86 I HA -0.325 3.844 4.170 -0.000 0.000 0.242 86 I C 2.480 178.699 176.117 0.169 0.000 1.088 86 I CA 1.408 62.781 61.300 0.122 0.000 1.357 86 I CB -0.380 37.669 38.000 0.083 0.000 1.051 86 I HN 0.222 nan 8.210 nan 0.000 0.409 87 K N 0.530 120.999 120.400 0.114 0.000 2.063 87 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 87 K C 2.326 178.982 176.600 0.093 0.000 1.048 87 K CA 1.986 58.333 56.287 0.100 0.000 0.928 87 K CB -0.211 32.328 32.500 0.065 0.000 0.713 87 K HN 0.408 nan 8.250 nan 0.000 0.442 88 S N -0.215 115.538 115.700 0.089 0.000 2.414 88 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 88 S C 2.003 176.635 174.600 0.054 0.000 1.022 88 S CA 0.423 58.658 58.200 0.058 0.000 0.958 88 S CB -0.486 62.744 63.200 0.051 0.000 0.797 88 S HN 0.357 nan 8.310 nan 0.000 0.493 89 Y N 2.527 122.820 120.300 -0.012 0.000 2.165 89 Y HA -0.025 4.524 4.550 -0.000 0.000 0.286 89 Y C 2.656 178.481 175.900 -0.125 0.000 1.155 89 Y CA 1.263 59.332 58.100 -0.052 0.000 1.164 89 Y CB -0.855 37.609 38.460 0.006 0.000 0.978 89 Y HN 0.386 nan 8.280 nan 0.000 0.513 90 A N -0.333 122.543 122.820 0.093 0.000 1.897 90 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 90 A C 2.232 179.769 177.584 -0.078 0.000 1.181 90 A CA 1.563 53.645 52.037 0.075 0.000 0.620 90 A CB -0.668 18.518 19.000 0.310 0.000 0.821 90 A HN 0.491 nan 8.150 nan 0.000 0.443 91 E N 0.278 120.453 120.200 -0.042 0.000 2.077 91 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 91 E C 1.864 178.373 176.600 -0.151 0.000 0.989 91 E CA 1.284 57.647 56.400 -0.062 0.000 0.800 91 E CB -0.194 29.493 29.700 -0.022 0.000 0.746 91 E HN 0.727 nan 8.360 nan 0.000 0.452 92 E N 0.140 120.212 120.200 -0.213 0.000 2.110 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 92 E C 1.327 177.706 176.600 -0.369 0.000 0.988 92 E CA 0.680 56.925 56.400 -0.259 0.000 0.804 92 E CB -0.034 29.504 29.700 -0.271 0.000 0.745 92 E HN 0.208 nan 8.360 nan 0.000 0.458 93 N N -0.483 117.863 118.700 -0.590 0.000 2.230 93 N HA 0.044 4.784 4.740 -0.000 0.000 0.202 93 N C 0.581 175.675 175.510 -0.694 0.000 1.119 93 N CA 0.716 53.289 53.050 -0.794 0.000 0.851 93 N CB 1.526 39.194 38.487 -1.366 0.000 0.990 93 N HN 0.202 nan 8.380 nan 0.000 0.497 94 G N 0.590 109.169 108.800 -0.368 0.000 2.171 94 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.238 94 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.238 94 G C -0.855 174.122 174.900 0.129 0.000 1.039 94 G CA -0.398 44.638 45.100 -0.107 0.000 0.759 94 G HN 0.178 nan 8.290 nan 0.000 0.501 95 W N 0.798 122.091 121.300 -0.012 0.000 2.529 95 W HA 0.557 5.217 4.660 -0.000 0.000 0.321 95 W C -0.301 176.227 176.519 0.016 0.000 1.047 95 W CA -1.868 55.482 57.345 0.009 0.000 1.216 95 W CB 0.929 30.407 29.460 0.029 0.000 1.357 95 W HN 0.029 nan 8.180 nan 0.000 0.489 96 D N 3.225 123.763 120.400 0.230 0.000 2.312 96 D HA 0.359 4.999 4.640 -0.000 0.000 0.252 96 D C -0.239 176.131 176.300 0.118 0.000 1.150 96 D CA 0.184 54.264 54.000 0.134 0.000 0.870 96 D CB 1.886 42.734 40.800 0.081 0.000 1.153 96 D HN 0.261 nan 8.370 nan 0.000 0.457 97 I N 0.920 121.554 120.570 0.107 0.000 2.865 97 I HA 0.227 4.397 4.170 -0.000 0.000 0.302 97 I C -1.360 174.797 176.117 0.066 0.000 1.140 97 I CA -0.710 60.650 61.300 0.100 0.000 1.021 97 I CB 2.513 40.605 38.000 0.153 0.000 1.233 97 I HN 0.169 nan 8.210 nan 0.000 0.427 98 Q N 5.244 125.076 119.800 0.053 0.000 2.377 98 Q HA 0.544 4.884 4.340 -0.000 0.000 0.271 98 Q C -1.880 174.151 176.000 0.051 0.000 1.077 98 Q CA -0.795 55.032 55.803 0.041 0.000 0.820 98 Q CB 2.450 31.201 28.738 0.023 0.000 1.347 98 Q HN 0.615 nan 8.270 nan 0.000 0.444 99 I N 3.178 123.774 120.570 0.043 0.000 2.377 99 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 99 I C -0.722 175.420 176.117 0.042 0.000 0.987 99 I CA -0.226 61.099 61.300 0.042 0.000 1.185 99 I CB 1.541 39.554 38.000 0.023 0.000 1.341 99 I HN 0.522 nan 8.210 nan 0.000 0.455 100 L N 7.022 128.286 121.223 0.068 0.000 2.362 100 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 100 L C -0.671 176.186 176.870 -0.023 0.000 1.002 100 L CA -0.822 54.076 54.840 0.096 0.000 0.818 100 L CB 1.838 44.030 42.059 0.221 0.000 1.298 100 L HN 0.595 nan 8.230 nan 0.000 0.420 101 K N 0.816 121.184 120.400 -0.054 0.000 2.527 101 K HA 0.636 4.956 4.320 -0.000 0.000 0.260 101 K C -2.015 174.522 176.600 -0.106 0.000 0.937 101 K CA -0.940 55.215 56.287 -0.221 0.000 0.826 101 K CB 2.880 35.285 32.500 -0.159 0.000 1.359 101 K HN 0.277 nan 8.250 nan 0.000 0.434 102 D N 2.141 122.441 120.400 -0.168 0.000 2.671 102 D HA 0.382 5.022 4.640 -0.000 0.000 0.232 102 D C -0.828 175.425 176.300 -0.078 0.000 1.114 102 D CA -0.528 53.450 54.000 -0.036 0.000 0.858 102 D CB 2.343 43.194 40.800 0.085 0.000 1.544 102 D HN 0.472 nan 8.370 nan 0.000 0.471 103 I N 1.525 122.066 120.570 -0.048 0.000 2.306 103 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 103 I C 0.676 176.747 176.117 -0.076 0.000 1.036 103 I CA 0.304 61.564 61.300 -0.065 0.000 1.221 103 I CB 1.277 39.257 38.000 -0.033 0.000 1.385 103 I HN 0.423 nan 8.210 nan 0.000 0.472 104 G N 3.120 111.840 108.800 -0.132 0.000 2.340 104 G HA2 0.233 4.193 3.960 -0.000 0.000 0.298 104 G HA3 0.233 4.193 3.960 -0.000 0.000 0.298 104 G C -1.392 173.392 174.900 -0.194 0.000 1.498 104 G CA -0.747 44.263 45.100 -0.149 0.000 0.847 104 G HN 0.399 nan 8.290 nan 0.000 0.594 105 S N -0.844 114.736 115.700 -0.200 0.000 2.564 105 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 105 S C 1.815 176.319 174.600 -0.160 0.000 1.333 105 S CA 0.788 58.872 58.200 -0.194 0.000 1.048 105 S CB 0.856 63.966 63.200 -0.150 0.000 0.900 105 S HN 1.853 nan 8.310 nan 0.000 0.505 106 G N 3.602 112.306 108.800 -0.161 0.000 2.586 106 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 106 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 106 G C 0.993 175.793 174.900 -0.168 0.000 1.128 106 G CA 0.385 45.378 45.100 -0.179 0.000 0.774 106 G HN 0.729 nan 8.290 nan 0.000 0.543 107 L N -0.282 120.874 121.223 -0.112 0.000 2.446 107 L HA 0.146 4.486 4.340 -0.000 0.000 0.219 107 L C 0.949 177.789 176.870 -0.049 0.000 1.116 107 L CA -0.189 54.631 54.840 -0.032 0.000 0.844 107 L CB -0.095 41.978 42.059 0.024 0.000 0.970 107 L HN 0.066 nan 8.230 nan 0.000 0.457 108 N N 1.132 119.775 118.700 -0.094 0.000 2.415 108 N HA -0.005 4.735 4.740 -0.000 0.000 0.246 108 N C 0.654 176.101 175.510 -0.105 0.000 1.078 108 N CA 0.283 53.289 53.050 -0.073 0.000 0.942 108 N CB 0.817 39.268 38.487 -0.059 0.000 1.140 108 N HN 0.126 nan 8.380 nan 0.000 0.501 109 E N 1.636 121.817 120.200 -0.033 0.000 2.418 109 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 109 E C 0.341 177.026 176.600 0.141 0.000 1.026 109 E CA 0.634 57.066 56.400 0.055 0.000 0.862 109 E CB 0.373 30.126 29.700 0.089 0.000 0.799 109 E HN 0.371 nan 8.360 nan 0.000 0.518 110 K N 0.686 121.131 120.400 0.075 0.000 2.397 110 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 110 K C -0.081 176.573 176.600 0.089 0.000 1.022 110 K CA -0.093 56.244 56.287 0.083 0.000 1.141 110 K CB 0.147 32.674 32.500 0.046 0.000 0.857 110 K HN 0.002 nan 8.250 nan 0.000 0.514 111 R N 1.336 121.895 120.500 0.098 0.000 2.583 111 R HA -0.037 4.303 4.340 -0.000 0.000 0.274 111 R C 1.526 177.920 176.300 0.156 0.000 0.998 111 R CA 0.309 56.474 56.100 0.109 0.000 1.081 111 R CB 0.526 30.891 30.300 0.108 0.000 0.940 111 R HN 0.042 nan 8.270 nan 0.000 0.413 112 K N 2.602 123.070 120.400 0.113 0.000 1.985 112 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 112 K C 0.976 177.640 176.600 0.108 0.000 1.047 112 K CA 1.650 57.991 56.287 0.090 0.000 0.932 112 K CB 0.073 32.611 32.500 0.063 0.000 0.716 112 K HN 0.500 nan 8.250 nan 0.000 0.439 113 N N -0.064 118.732 118.700 0.159 0.000 2.331 113 N HA -0.146 4.593 4.740 -0.000 0.000 0.180 113 N C 1.623 177.245 175.510 0.186 0.000 1.019 113 N CA 0.714 53.873 53.050 0.181 0.000 0.881 113 N CB -0.324 38.301 38.487 0.230 0.000 0.972 113 N HN 0.291 nan 8.380 nan 0.000 0.435 114 Y N 2.291 122.634 120.300 0.072 0.000 2.145 114 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 114 Y C 2.148 177.995 175.900 -0.088 0.000 1.145 114 Y CA 1.680 59.695 58.100 -0.142 0.000 1.148 114 Y CB -0.074 38.310 38.460 -0.126 0.000 0.981 114 Y HN -0.113 nan 8.280 nan 0.000 0.507 115 K N 0.249 120.640 120.400 -0.016 0.000 2.063 115 K HA -0.255 4.064 4.320 -0.000 0.000 0.208 115 K C 2.261 178.774 176.600 -0.145 0.000 1.048 115 K CA 1.887 58.110 56.287 -0.106 0.000 0.928 115 K CB -0.240 32.258 32.500 -0.004 0.000 0.713 115 K HN 0.272 nan 8.250 nan 0.000 0.442 116 K N 1.055 121.406 120.400 -0.083 0.000 2.057 116 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 116 K C 2.188 178.705 176.600 -0.139 0.000 1.049 116 K CA 1.054 57.290 56.287 -0.085 0.000 0.931 116 K CB -0.099 32.384 32.500 -0.029 0.000 0.714 116 K HN 0.012 nan 8.250 nan 0.000 0.440 117 L N 1.531 122.655 121.223 -0.165 0.000 2.017 117 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 117 L C 1.919 178.596 176.870 -0.322 0.000 1.073 117 L CA 1.549 56.258 54.840 -0.218 0.000 0.745 117 L CB -0.420 41.508 42.059 -0.219 0.000 0.894 117 L HN 0.211 nan 8.230 nan 0.000 0.432 118 L N -0.657 120.345 121.223 -0.369 0.000 2.079 118 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 118 L C 1.596 178.272 176.870 -0.324 0.000 1.081 118 L CA 0.970 55.604 54.840 -0.343 0.000 0.752 118 L CB -0.850 41.004 42.059 -0.342 0.000 0.896 118 L HN 0.252 nan 8.230 nan 0.000 0.433 124 R N 0.743 121.122 120.500 -0.200 0.000 3.525 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.276 124 R C 0.251 176.496 176.300 -0.091 0.000 1.116 124 R CA 0.802 56.858 56.100 -0.075 0.000 0.745 124 R CB -0.952 29.360 30.300 0.019 0.000 1.185 124 R HN 0.177 nan 8.270 nan 0.000 0.454 125 K N -0.128 120.191 120.400 -0.134 0.000 2.379 125 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 125 K C 0.547 177.073 176.600 -0.122 0.000 1.031 125 K CA 0.503 56.720 56.287 -0.115 0.000 1.037 125 K CB 0.876 33.303 32.500 -0.122 0.000 0.824 125 K HN -0.001 nan 8.250 nan 0.000 0.516 126 V N 2.052 121.874 119.914 -0.153 0.000 2.444 126 V HA 0.129 4.249 4.120 -0.000 0.000 0.294 126 V C 1.245 177.253 176.094 -0.144 0.000 1.022 126 V CA -0.567 61.635 62.300 -0.164 0.000 0.850 126 V CB 1.934 33.614 31.823 -0.237 0.000 0.992 126 V HN 0.193 nan 8.190 nan 0.000 0.426 127 E N 4.107 124.227 120.200 -0.133 0.000 2.122 127 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 127 E C 0.185 176.700 176.600 -0.143 0.000 0.977 127 E CA 0.702 57.024 56.400 -0.130 0.000 0.820 127 E CB 0.495 30.108 29.700 -0.144 0.000 0.770 127 E HN 0.670 nan 8.360 nan 0.000 0.462 128 K N 0.247 120.547 120.400 -0.167 0.000 2.523 128 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 128 K C -1.686 174.866 176.600 -0.079 0.000 0.932 128 K CA -0.702 55.496 56.287 -0.148 0.000 0.812 128 K CB 3.017 35.330 32.500 -0.311 0.000 1.326 128 K HN -0.163 nan 8.250 nan 0.000 0.433 129 V N 3.931 123.855 119.914 0.018 0.000 2.448 129 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 129 V C -0.558 175.617 176.094 0.136 0.000 1.025 129 V CA -0.731 61.625 62.300 0.093 0.000 0.859 129 V CB 1.347 33.284 31.823 0.190 0.000 0.988 129 V HN 0.600 nan 8.190 nan 0.000 0.431 130 I N 6.729 127.387 120.570 0.147 0.000 2.362 130 I HA 0.582 4.751 4.170 -0.000 0.000 0.289 130 I C -0.236 175.964 176.117 0.137 0.000 0.994 130 I CA -0.399 60.995 61.300 0.157 0.000 1.158 130 I CB 1.340 39.467 38.000 0.213 0.000 1.315 130 I HN 0.584 nan 8.210 nan 0.000 0.451 131 I N 2.088 122.718 120.570 0.101 0.000 2.934 131 I HA 0.700 4.870 4.170 -0.000 0.000 0.306 131 I C 0.798 176.900 176.117 -0.025 0.000 1.110 131 I CA -0.842 60.490 61.300 0.054 0.000 1.019 131 I CB 2.226 40.287 38.000 0.102 0.000 1.227 131 I HN 0.540 nan 8.210 nan 0.000 0.434 132 A N 3.314 126.075 122.820 -0.098 0.000 1.898 132 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 132 A C 0.492 178.133 177.584 0.095 0.000 1.181 132 A CA 1.594 53.603 52.037 -0.045 0.000 0.620 132 A CB -0.480 18.477 19.000 -0.072 0.000 0.819 132 A HN 0.903 nan 8.150 nan 0.000 0.442 133 Y N -7.293 112.955 120.300 -0.086 0.000 2.604 133 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 133 Y C -2.866 172.974 175.900 -0.100 0.000 1.158 133 Y CA -2.205 55.840 58.100 -0.090 0.000 1.056 133 Y CB 0.164 38.575 38.460 -0.080 0.000 1.330 133 Y HN -0.104 nan 8.280 nan 0.000 0.457 134 P HA -0.171 nan 4.420 nan 0.000 0.216 134 P C 0.704 177.874 177.300 -0.215 0.000 1.150 134 P CA 2.351 65.207 63.100 -0.406 0.000 0.843 134 P CB 0.112 31.270 31.700 -0.904 0.000 0.787 135 D N -1.674 118.642 120.400 -0.139 0.000 2.363 135 D HA -0.103 4.537 4.640 -0.000 0.000 0.226 135 D C 1.619 177.834 176.300 -0.141 0.000 1.020 135 D CA 0.464 54.401 54.000 -0.104 0.000 0.892 135 D CB -0.494 40.269 40.800 -0.061 0.000 0.900 135 D HN -0.047 nan 8.370 nan 0.000 0.531 136 R N -0.129 120.211 120.500 -0.266 0.000 2.092 136 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 136 R C 1.924 178.263 176.300 0.066 0.000 1.119 136 R CA 0.434 56.399 56.100 -0.225 0.000 0.970 136 R CB -0.965 29.095 30.300 -0.400 0.000 0.864 136 R HN 0.303 nan 8.270 nan 0.000 0.440 137 L N -0.170 121.130 121.223 0.129 0.000 2.068 137 L HA 0.041 4.381 4.340 -0.000 0.000 0.204 137 L C 0.700 177.584 176.870 0.025 0.000 1.076 137 L CA 1.627 56.581 54.840 0.191 0.000 0.753 137 L CB -0.076 42.133 42.059 0.249 0.000 0.910 137 L HN 0.177 nan 8.230 nan 0.000 0.439 138 T N -2.924 111.652 114.554 0.037 0.000 2.957 138 T HA 0.272 4.622 4.350 -0.000 0.000 0.336 138 T C 0.297 174.964 174.700 -0.056 0.000 1.462 138 T CA -0.432 61.629 62.100 -0.066 0.000 1.073 138 T CB 1.348 70.213 68.868 -0.005 0.000 1.319 138 T HN 0.140 nan 8.240 nan 0.000 0.485 139 R N 2.212 122.617 120.500 -0.158 0.000 2.062 139 R HA 0.334 4.674 4.340 -0.000 0.000 0.229 139 R C -0.216 175.810 176.300 -0.456 0.000 1.128 139 R CA 1.517 57.406 56.100 -0.352 0.000 0.960 139 R CB -0.209 29.793 30.300 -0.498 0.000 0.855 139 R HN 0.490 nan 8.270 nan 0.000 0.432 140 F N -1.619 118.348 119.950 0.028 0.000 2.575 140 F HA 0.498 5.025 4.527 -0.000 0.000 0.330 140 F C 1.322 177.160 175.800 0.063 0.000 1.056 140 F CA -0.803 57.225 58.000 0.047 0.000 0.964 140 F CB 1.950 40.968 39.000 0.030 0.000 1.258 140 F HN 0.246 nan 8.300 nan 0.000 0.484 141 G N 0.681 109.656 108.800 0.291 0.000 2.148 141 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 141 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 141 G C 0.846 175.808 174.900 0.103 0.000 0.981 141 G CA 0.441 45.637 45.100 0.161 0.000 0.670 141 G HN 0.692 nan 8.290 nan 0.000 0.528 142 F N 1.201 121.155 119.950 0.006 0.000 2.095 142 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 142 F C 2.406 178.152 175.800 -0.089 0.000 1.104 142 F CA 2.425 60.393 58.000 -0.053 0.000 1.232 142 F CB 0.158 39.132 39.000 -0.044 0.000 0.987 142 F HN 0.244 nan 8.300 nan 0.000 0.475 143 E N -0.409 119.848 120.200 0.096 0.000 2.152 143 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 143 E C 2.239 178.727 176.600 -0.187 0.000 0.983 143 E CA 1.619 58.009 56.400 -0.016 0.000 0.818 143 E CB -0.691 29.050 29.700 0.068 0.000 0.758 143 E HN 0.411 nan 8.360 nan 0.000 0.467 144 T N 1.944 116.383 114.554 -0.192 0.000 2.777 144 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 144 T C 1.930 176.351 174.700 -0.465 0.000 1.040 144 T CA 0.698 62.591 62.100 -0.345 0.000 1.141 144 T CB -0.236 68.488 68.868 -0.241 0.000 0.868 144 T HN 0.023 nan 8.240 nan 0.000 0.444 145 L N 1.677 122.715 121.223 -0.308 0.000 2.046 145 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 145 L C 2.385 178.915 176.870 -0.567 0.000 1.077 145 L CA 1.859 56.506 54.840 -0.322 0.000 0.747 145 L CB -0.566 41.229 42.059 -0.440 0.000 0.896 145 L HN 0.116 nan 8.230 nan 0.000 0.432 146 K N -0.909 119.088 120.400 -0.671 0.000 2.063 146 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 146 K C 1.889 178.374 176.600 -0.192 0.000 1.048 146 K CA 1.658 57.638 56.287 -0.512 0.000 0.928 146 K CB -0.072 32.132 32.500 -0.493 0.000 0.713 146 K HN 0.332 nan 8.250 nan 0.000 0.442 147 E N 0.120 120.191 120.200 -0.215 0.000 2.072 147 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 147 E C 1.977 178.565 176.600 -0.019 0.000 0.985 147 E CA 0.916 57.228 56.400 -0.147 0.000 0.801 147 E CB -0.291 29.264 29.700 -0.241 0.000 0.750 147 E HN 0.294 nan 8.360 nan 0.000 0.452 148 F N 0.632 120.598 119.950 0.028 0.000 2.095 148 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 148 F C 2.225 178.217 175.800 0.320 0.000 1.104 148 F CA 0.690 58.778 58.000 0.146 0.000 1.232 148 F CB -0.974 38.123 39.000 0.162 0.000 0.987 148 F HN -0.021 nan 8.300 nan 0.000 0.475 149 F N 0.732 120.795 119.950 0.188 0.000 2.065 149 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 149 F C 2.346 178.194 175.800 0.080 0.000 1.112 149 F CA 1.232 59.293 58.000 0.101 0.000 1.212 149 F CB -1.392 37.605 39.000 -0.006 0.000 0.975 149 F HN -0.043 nan 8.300 nan 0.000 0.476 150 K N 0.172 120.708 120.400 0.226 0.000 2.074 150 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 150 K C 2.224 178.855 176.600 0.051 0.000 1.048 150 K CA 1.925 58.273 56.287 0.102 0.000 0.926 150 K CB -0.507 32.020 32.500 0.046 0.000 0.713 150 K HN 0.370 nan 8.250 nan 0.000 0.444 151 S N -0.114 115.606 115.700 0.034 0.000 2.442 151 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 151 S C 1.343 175.767 174.600 -0.293 0.000 1.007 151 S CA 0.917 59.038 58.200 -0.131 0.000 0.965 151 S CB -0.300 62.801 63.200 -0.165 0.000 0.773 151 S HN 0.292 nan 8.310 nan 0.000 0.504 152 Y N 1.703 122.019 120.300 0.028 0.000 2.658 152 Y HA 0.478 5.028 4.550 -0.000 0.000 0.276 152 Y C 1.699 177.569 175.900 -0.051 0.000 1.167 152 Y CA -0.540 57.543 58.100 -0.029 0.000 1.230 152 Y CB 0.163 38.579 38.460 -0.073 0.000 1.144 152 Y HN 0.387 nan 8.280 nan 0.000 0.529 153 G N 0.129 108.965 108.800 0.060 0.000 2.143 153 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 153 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 153 G C 0.144 175.049 174.900 0.008 0.000 0.981 153 G CA 0.432 45.545 45.100 0.023 0.000 0.665 153 G HN 0.272 nan 8.290 nan 0.000 0.528 154 T N 0.695 115.266 114.554 0.028 0.000 2.756 154 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 154 T C -0.046 174.703 174.700 0.081 0.000 0.985 154 T CA -0.205 61.889 62.100 -0.009 0.000 0.955 154 T CB 1.959 70.733 68.868 -0.157 0.000 0.930 154 T HN 0.442 nan 8.240 nan 0.000 0.451 155 E N 3.642 123.870 120.200 0.046 0.000 2.266 155 E HA 0.391 4.741 4.350 -0.000 0.000 0.277 155 E C -0.743 175.929 176.600 0.120 0.000 1.018 155 E CA -0.660 55.787 56.400 0.078 0.000 0.840 155 E CB 0.747 30.469 29.700 0.036 0.000 1.082 155 E HN 0.541 nan 8.360 nan 0.000 0.395 156 I N 4.339 125.001 120.570 0.153 0.000 2.315 156 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 156 I C -0.573 175.644 176.117 0.167 0.000 1.006 156 I CA -0.835 60.572 61.300 0.178 0.000 1.265 156 I CB 1.500 39.599 38.000 0.165 0.000 1.387 156 I HN 0.285 nan 8.210 nan 0.000 0.475 157 V N 8.001 128.012 119.914 0.162 0.000 2.370 157 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 157 V C 0.123 176.286 176.094 0.115 0.000 1.029 157 V CA -0.386 62.016 62.300 0.169 0.000 0.870 157 V CB 1.354 33.330 31.823 0.254 0.000 0.984 157 V HN 0.465 nan 8.190 nan 0.000 0.451 158 I N 5.705 126.325 120.570 0.084 0.000 2.339 158 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 158 I C 1.006 177.087 176.117 -0.059 0.000 0.994 158 I CA -0.177 61.145 61.300 0.036 0.000 1.191 158 I CB 1.679 39.716 38.000 0.061 0.000 1.343 158 I HN 0.537 nan 8.210 nan 0.000 0.458 159 I N 4.247 124.735 120.570 -0.136 0.000 2.193 159 I HA -0.106 4.064 4.170 -0.000 0.000 0.240 159 I C 0.407 176.478 176.117 -0.076 0.000 1.084 159 I CA 1.252 62.396 61.300 -0.260 0.000 1.365 159 I CB -0.092 37.724 38.000 -0.307 0.000 1.064 159 I HN 0.615 nan 8.210 nan 0.000 0.410 160 N N 0.731 119.441 118.700 0.017 0.000 2.746 160 N HA 0.135 4.875 4.740 -0.000 0.000 0.250 160 N C 0.467 176.029 175.510 0.086 0.000 1.146 160 N CA -0.192 52.899 53.050 0.068 0.000 0.828 160 N CB 1.404 39.966 38.487 0.124 0.000 1.158 160 N HN 0.028 nan 8.380 nan 0.000 0.519 161 K N 1.304 121.732 120.400 0.047 0.000 2.044 161 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 161 K C 2.124 178.730 176.600 0.011 0.000 1.049 161 K CA 1.676 57.980 56.287 0.028 0.000 0.927 161 K CB 0.105 32.614 32.500 0.016 0.000 0.713 161 K HN 0.404 nan 8.250 nan 0.000 0.443 162 K N 0.439 120.838 120.400 -0.002 0.000 2.444 162 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 162 K C -0.064 176.485 176.600 -0.085 0.000 1.024 162 K CA 0.567 56.830 56.287 -0.039 0.000 1.077 162 K CB -0.820 31.656 32.500 -0.041 0.000 0.833 162 K HN 0.475 nan 8.250 nan 0.000 0.517 163 H N 1.500 120.451 119.070 -0.198 0.000 3.064 163 H HA 0.103 4.659 4.556 -0.000 0.000 0.329 163 H C -0.304 174.764 175.328 -0.433 0.000 1.020 163 H CA 0.723 56.557 56.048 -0.357 0.000 1.402 163 H CB 0.473 29.886 29.762 -0.582 0.000 1.379 163 H HN 0.299 nan 8.280 nan 0.000 0.594 164 K N 3.591 123.632 120.400 -0.598 0.000 2.378 164 K HA 0.021 4.341 4.320 -0.000 0.000 0.288 164 K C 0.047 176.531 176.600 -0.194 0.000 1.057 164 K CA -0.105 55.984 56.287 -0.329 0.000 0.971 164 K CB 0.706 33.034 32.500 -0.286 0.000 0.975 164 K HN 0.546 nan 8.250 nan 0.000 0.475 165 T N 5.059 119.546 114.554 -0.112 0.000 2.916 165 T HA 0.107 4.457 4.350 -0.000 0.000 0.303 165 T C -2.148 172.588 174.700 0.060 0.000 1.025 165 T CA -1.557 60.565 62.100 0.036 0.000 1.142 165 T CB 0.324 69.251 68.868 0.098 0.000 0.947 165 T HN 0.345 nan 8.240 nan 0.000 0.544 166 P HA 0.068 nan 4.420 nan 0.000 0.263 166 P C 0.866 178.211 177.300 0.076 0.000 1.195 166 P CA -0.129 63.029 63.100 0.097 0.000 0.762 166 P CB 0.659 32.436 31.700 0.129 0.000 0.799 167 Q N 2.822 122.653 119.800 0.052 0.000 2.096 167 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 167 Q C 1.872 177.911 176.000 0.066 0.000 0.993 167 Q CA 1.938 57.767 55.803 0.043 0.000 0.862 167 Q CB -0.214 28.539 28.738 0.025 0.000 0.915 167 Q HN 0.664 nan 8.270 nan 0.000 0.416 168 E N 0.573 120.827 120.200 0.089 0.000 2.153 168 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 168 E C 1.457 178.182 176.600 0.209 0.000 0.988 168 E CA 1.078 57.552 56.400 0.123 0.000 0.811 168 E CB -0.272 29.498 29.700 0.117 0.000 0.746 168 E HN 0.486 nan 8.360 nan 0.000 0.466 169 E N 0.847 121.162 120.200 0.192 0.000 2.106 169 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 169 E C 2.420 179.073 176.600 0.089 0.000 0.984 169 E CA 0.765 57.251 56.400 0.143 0.000 0.806 169 E CB -0.107 29.626 29.700 0.055 0.000 0.750 169 E HN 0.288 nan 8.360 nan 0.000 0.458 170 L N 0.488 121.753 121.223 0.070 0.000 2.017 170 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 170 L C 2.513 179.419 176.870 0.059 0.000 1.073 170 L CA 0.771 55.637 54.840 0.044 0.000 0.745 170 L CB -0.448 41.629 42.059 0.030 0.000 0.894 170 L HN 0.033 nan 8.230 nan 0.000 0.432 171 V N -0.223 119.733 119.914 0.070 0.000 2.255 171 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 171 V C 2.498 178.646 176.094 0.091 0.000 1.051 171 V CA 1.866 64.206 62.300 0.067 0.000 1.018 171 V CB -0.457 31.399 31.823 0.054 0.000 0.641 171 V HN 0.462 nan 8.190 nan 0.000 0.445 172 E N -0.508 119.777 120.200 0.141 0.000 2.216 172 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 172 E C 1.906 178.592 176.600 0.143 0.000 0.988 172 E CA 0.847 57.356 56.400 0.181 0.000 0.834 172 E CB -0.304 29.616 29.700 0.366 0.000 0.772 172 E HN 0.597 nan 8.360 nan 0.000 0.479 173 D N 0.857 121.319 120.400 0.105 0.000 2.144 173 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 173 D C 2.016 178.380 176.300 0.107 0.000 0.978 173 D CA 0.344 54.391 54.000 0.077 0.000 0.833 173 D CB -0.166 40.643 40.800 0.016 0.000 0.961 173 D HN 0.071 nan 8.370 nan 0.000 0.470 174 L N 0.899 122.179 121.223 0.095 0.000 2.012 174 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 174 L C 2.115 179.049 176.870 0.107 0.000 1.073 174 L CA 1.386 56.287 54.840 0.101 0.000 0.748 174 L CB -0.523 41.579 42.059 0.071 0.000 0.891 174 L HN 0.007 nan 8.230 nan 0.000 0.431 175 I N -1.022 119.606 120.570 0.095 0.000 2.151 175 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 175 I C 2.213 178.400 176.117 0.115 0.000 1.080 175 I CA 1.877 63.231 61.300 0.090 0.000 1.339 175 I CB -0.809 37.240 38.000 0.083 0.000 1.039 175 I HN 0.314 nan 8.210 nan 0.000 0.409 176 T N 1.059 115.691 114.554 0.130 0.000 2.746 176 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 176 T C 1.887 176.697 174.700 0.182 0.000 1.039 176 T CA 1.427 63.612 62.100 0.142 0.000 1.142 176 T CB -0.255 68.686 68.868 0.121 0.000 0.866 176 T HN 0.252 nan 8.240 nan 0.000 0.444 177 I N 0.496 121.192 120.570 0.209 0.000 2.286 177 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 177 I C 2.425 178.775 176.117 0.388 0.000 1.104 177 I CA 0.659 62.145 61.300 0.310 0.000 1.397 177 I CB -0.271 37.932 38.000 0.338 0.000 1.072 177 I HN 0.063 nan 8.210 nan 0.000 0.417 178 V N -0.014 120.046 119.914 0.242 0.000 2.407 178 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 178 V C 2.621 178.810 176.094 0.158 0.000 1.055 178 V CA 2.225 64.634 62.300 0.182 0.000 1.049 178 V CB -0.541 31.329 31.823 0.079 0.000 0.662 178 V HN 0.519 nan 8.190 nan 0.000 0.455 179 S N -0.560 115.224 115.700 0.141 0.000 2.368 179 S HA -0.299 4.171 4.470 -0.000 0.000 0.225 179 S C 2.074 176.823 174.600 0.249 0.000 1.030 179 S CA 2.096 60.388 58.200 0.153 0.000 0.999 179 S CB -0.462 62.851 63.200 0.187 0.000 0.844 179 S HN 0.838 nan 8.310 nan 0.000 0.459 180 H N -0.257 118.886 119.070 0.121 0.000 2.290 180 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 180 H C 1.686 176.990 175.328 -0.041 0.000 1.087 180 H CA 2.442 58.492 56.048 0.003 0.000 1.291 180 H CB -0.622 29.080 29.762 -0.101 0.000 1.369 180 H HN 0.497 nan 8.280 nan 0.000 0.492 181 F N 0.398 120.377 119.950 0.048 0.000 2.146 181 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 181 F C 2.808 178.541 175.800 -0.112 0.000 1.096 181 F CA 1.119 59.087 58.000 -0.054 0.000 1.275 181 F CB -0.809 38.203 39.000 0.019 0.000 1.008 181 F HN 0.375 nan 8.300 nan 0.000 0.480 182 A N 0.223 123.137 122.820 0.156 0.000 1.908 182 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 182 A C 2.549 180.306 177.584 0.287 0.000 1.181 182 A CA 1.929 54.050 52.037 0.139 0.000 0.627 182 A CB -1.639 17.344 19.000 -0.028 0.000 0.818 182 A HN 0.416 nan 8.150 nan 0.000 0.445 183 G N -0.530 108.458 108.800 0.314 0.000 2.418 183 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 183 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 183 G C 1.619 176.485 174.900 -0.057 0.000 1.158 183 G CA 1.026 46.206 45.100 0.132 0.000 0.771 183 G HN 0.403 nan 8.290 nan 0.000 0.545 184 K N 0.159 120.450 120.400 -0.182 0.000 2.097 184 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 184 K C 2.513 179.006 176.600 -0.180 0.000 1.050 184 K CA 0.436 56.592 56.287 -0.218 0.000 0.938 184 K CB -0.502 31.797 32.500 -0.336 0.000 0.718 184 K HN 0.340 nan 8.250 nan 0.000 0.442 185 L N -0.764 120.295 121.223 -0.273 0.000 2.072 185 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 185 L C 1.342 177.934 176.870 -0.464 0.000 1.079 185 L CA 1.376 55.877 54.840 -0.564 0.000 0.752 185 L CB -0.082 41.247 42.059 -1.216 0.000 0.906 185 L HN 0.144 nan 8.230 nan 0.000 0.436 186 Y N -1.746 118.609 120.300 0.092 0.000 2.540 186 Y HA 0.479 5.029 4.550 -0.000 0.000 0.257 186 Y C 1.004 176.950 175.900 0.077 0.000 1.090 186 Y CA -0.081 58.079 58.100 0.100 0.000 1.242 186 Y CB 0.113 38.664 38.460 0.151 0.000 1.325 186 Y HN 0.074 nan 8.280 nan 0.000 0.544 190 S N -0.530 115.250 115.700 0.134 0.000 2.626 190 S HA -0.039 4.431 4.470 -0.000 0.000 0.257 190 S C 1.325 176.065 174.600 0.234 0.000 1.288 190 S CA -0.314 57.997 58.200 0.186 0.000 0.980 190 S CB 1.196 64.509 63.200 0.188 0.000 0.975 190 S HN 0.428 nan 8.310 nan 0.000 0.577 191 H N 1.183 120.305 119.070 0.086 0.000 2.299 191 H HA -0.003 4.553 4.556 -0.000 0.000 0.302 191 H C 1.601 176.926 175.328 -0.004 0.000 1.078 191 H CA 1.833 57.906 56.048 0.042 0.000 1.323 191 H CB -0.293 29.471 29.762 0.003 0.000 1.381 191 H HN 0.540 nan 8.280 nan 0.000 0.498 192 K N 0.268 120.746 120.400 0.129 0.000 2.057 192 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 192 K C 2.221 178.723 176.600 -0.163 0.000 1.049 192 K CA 1.015 57.164 56.287 -0.230 0.000 0.931 192 K CB -0.889 31.085 32.500 -0.877 0.000 0.714 192 K HN 0.375 nan 8.250 nan 0.000 0.440 193 Y N 2.140 122.459 120.300 0.032 0.000 2.069 193 Y HA -0.332 4.218 4.550 -0.000 0.000 0.278 193 Y C 2.468 178.417 175.900 0.082 0.000 1.175 193 Y CA 2.175 60.387 58.100 0.186 0.000 1.134 193 Y CB -0.084 38.482 38.460 0.177 0.000 0.965 193 Y HN -0.037 nan 8.280 nan 0.000 0.498 194 K N 0.260 120.773 120.400 0.189 0.000 2.155 194 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 194 K C 2.287 178.828 176.600 -0.100 0.000 1.052 194 K CA 1.355 57.685 56.287 0.072 0.000 0.948 194 K CB -0.161 32.389 32.500 0.083 0.000 0.728 194 K HN 0.316 nan 8.250 nan 0.000 0.448 195 K N 0.628 120.927 120.400 -0.168 0.000 2.002 195 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 195 K C 2.095 178.631 176.600 -0.106 0.000 1.048 195 K CA 1.379 57.569 56.287 -0.162 0.000 0.930 195 K CB -0.201 32.195 32.500 -0.173 0.000 0.714 195 K HN 0.070 nan 8.250 nan 0.000 0.438 196 L N 1.505 122.669 121.223 -0.098 0.000 1.994 196 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 196 L C 2.379 179.195 176.870 -0.089 0.000 1.071 196 L CA 2.708 57.517 54.840 -0.052 0.000 0.745 196 L CB -1.206 40.885 42.059 0.053 0.000 0.892 196 L HN 0.543 nan 8.230 nan 0.000 0.431 197 T N -2.896 111.543 114.554 -0.192 0.000 2.788 197 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 197 T C 1.969 176.617 174.700 -0.087 0.000 1.044 197 T CA 1.590 63.578 62.100 -0.185 0.000 1.139 197 T CB -0.396 68.261 68.868 -0.351 0.000 0.867 197 T HN 0.216 nan 8.240 nan 0.000 0.454 198 K N 1.187 121.541 120.400 -0.077 0.000 2.116 198 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 198 K C 2.399 178.979 176.600 -0.033 0.000 1.052 198 K CA 1.436 57.699 56.287 -0.040 0.000 0.952 198 K CB -0.869 31.608 32.500 -0.039 0.000 0.729 198 K HN 0.398 nan 8.250 nan 0.000 0.446 199 T N 0.164 114.694 114.554 -0.039 0.000 2.746 199 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 199 T C 1.806 176.496 174.700 -0.017 0.000 1.039 199 T CA 1.548 63.633 62.100 -0.026 0.000 1.142 199 T CB -0.320 68.534 68.868 -0.025 0.000 0.866 199 T HN -0.039 nan 8.240 nan 0.000 0.444 200 V N 1.423 121.326 119.914 -0.018 0.000 2.261 200 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 200 V C 2.535 178.628 176.094 -0.002 0.000 1.047 200 V CA 1.577 63.872 62.300 -0.007 0.000 1.015 200 V CB -0.518 31.303 31.823 -0.003 0.000 0.642 200 V HN 0.441 nan 8.190 nan 0.000 0.446 201 K N 0.049 120.447 120.400 -0.004 0.000 2.059 201 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 201 K C 2.434 179.034 176.600 0.000 0.000 1.050 201 K CA 2.267 58.556 56.287 0.003 0.000 0.927 201 K CB -0.402 32.100 32.500 0.004 0.000 0.714 201 K HN 0.679 nan 8.250 nan 0.000 0.447 202 E N 1.229 121.426 120.200 -0.005 0.000 2.077 202 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 202 E C 1.852 178.449 176.600 -0.004 0.000 0.989 202 E CA 1.622 58.019 56.400 -0.006 0.000 0.800 202 E CB -0.741 28.954 29.700 -0.008 0.000 0.746 202 E HN 0.373 nan 8.360 nan 0.000 0.452 203 I N 0.671 121.239 120.570 -0.003 0.000 2.233 203 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 203 I C 2.764 178.881 176.117 0.001 0.000 1.093 203 I CA 1.561 62.860 61.300 -0.002 0.000 1.380 203 I CB 0.042 38.041 38.000 -0.001 0.000 1.067 203 I HN 0.365 nan 8.210 nan 0.000 0.413 204 V N -1.799 118.117 119.914 0.004 0.000 3.129 204 V HA 0.018 4.138 4.120 -0.000 0.000 0.259 204 V C 2.013 178.111 176.094 0.006 0.000 1.116 204 V CA 1.015 63.320 62.300 0.008 0.000 1.127 204 V CB -0.723 31.110 31.823 0.017 0.000 0.742 204 V HN 0.319 nan 8.190 nan 0.000 0.474 205 R N 1.383 121.884 120.500 0.001 0.000 2.334 205 R HA 0.227 4.567 4.340 -0.000 0.000 0.216 205 R C 0.835 177.131 176.300 -0.008 0.000 0.905 205 R CA 0.197 56.294 56.100 -0.004 0.000 1.064 205 R CB 0.233 30.529 30.300 -0.007 0.000 1.046 205 R HN 0.890 nan 8.270 nan 0.000 0.508 206 E N 0.000 120.196 120.200 -0.006 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 206 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440