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 3lhf_1_D DATA FIRST_RESID 53 DATA SEQUENCE KRKVILYARV SSSTQKDDLV NQVKYLEEQV KEYDQVITDI GSGLNMKRKG DATA SEQUENCE FLKLLRMILN NEVSRVVVAY PDRLVRFGFE ILEEVCKAHG CEIVVINQED DATA SEQUENCE KEEELVEDLV SILVSFSGKL YGMRSHKYEK VKKCVEELKN 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 53 K HA 0.000 nan 4.320 nan 0.000 0.191 53 K C 0.000 176.603 176.600 0.005 0.000 0.988 53 K CA 0.000 56.289 56.287 0.003 0.000 0.838 53 K CB 0.000 32.501 32.500 0.001 0.000 1.064 54 R N 1.656 122.160 120.500 0.006 0.000 2.294 54 R HA 0.578 4.651 4.340 -0.445 0.000 0.319 54 R C -1.011 175.296 176.300 0.011 0.000 0.984 54 R CA -0.647 55.459 56.100 0.009 0.000 0.861 54 R CB 0.573 30.879 30.300 0.010 0.000 1.104 54 R HN 0.407 nan 8.270 nan 0.000 0.451 55 K N 0.974 121.383 120.400 0.014 0.000 2.206 55 K HA 0.577 4.630 4.320 -0.445 0.000 0.264 55 K C -0.952 175.666 176.600 0.030 0.000 0.967 55 K CA -0.581 55.719 56.287 0.021 0.000 0.844 55 K CB 2.238 34.749 32.500 0.018 0.000 1.099 55 K HN 0.402 nan 8.250 nan 0.000 0.441 56 V N 5.305 125.247 119.914 0.047 0.000 2.347 56 V HA 0.379 4.232 4.120 -0.445 0.000 0.280 56 V C -0.270 175.877 176.094 0.088 0.000 1.021 56 V CA -0.825 61.513 62.300 0.064 0.000 0.847 56 V CB 0.858 32.728 31.823 0.078 0.000 0.990 56 V HN 0.601 nan 8.190 nan 0.000 0.444 57 I N 5.724 126.338 120.570 0.073 0.000 2.404 57 I HA 0.435 4.338 4.170 -0.445 0.000 0.293 57 I C -0.167 175.997 176.117 0.078 0.000 0.992 57 I CA -0.613 60.737 61.300 0.083 0.000 1.149 57 I CB 1.846 39.891 38.000 0.075 0.000 1.315 57 I HN 0.401 nan 8.210 nan 0.000 0.446 58 L N 6.627 127.882 121.223 0.054 0.000 2.261 58 L HA 0.298 4.371 4.340 -0.445 0.000 0.289 58 L C -0.860 176.050 176.870 0.067 0.000 1.059 58 L CA -0.526 54.313 54.840 -0.000 0.000 0.816 58 L CB 0.484 42.450 42.059 -0.155 0.000 1.191 58 L HN 0.488 nan 8.230 nan 0.000 0.431 59 Y N 3.846 124.148 120.300 0.004 0.000 2.328 59 Y HA 0.680 4.956 4.550 -0.457 0.000 0.337 59 Y C -0.388 175.539 175.900 0.045 0.000 0.966 59 Y CA -0.664 57.458 58.100 0.036 0.000 1.136 59 Y CB 1.489 39.987 38.460 0.064 0.000 1.170 59 Y HN 0.581 nan 8.280 nan 0.000 0.470 60 A N 7.312 129.747 122.820 -0.641 0.000 2.414 60 A HA 0.874 4.927 4.320 -0.445 0.000 0.306 60 A C -1.388 175.903 177.584 -0.489 0.000 1.054 60 A CA -0.948 50.866 52.037 -0.371 0.000 0.724 60 A CB 1.706 20.597 19.000 -0.182 0.000 1.267 60 A HN 0.817 nan 8.150 nan 0.000 0.418 61 R N 0.625 121.019 120.500 -0.177 0.000 2.668 61 R HA 0.675 4.748 4.340 -0.445 0.000 0.272 61 R C -1.768 174.531 176.300 -0.001 0.000 1.019 61 R CA -0.417 55.636 56.100 -0.078 0.000 0.894 61 R CB 2.250 32.586 30.300 0.059 0.000 1.228 61 R HN 1.189 nan 8.270 nan 0.000 0.460 62 V N -0.099 119.813 119.914 -0.003 0.000 2.962 62 V HA 0.475 4.328 4.120 -0.445 0.000 0.313 62 V C 0.470 176.569 176.094 0.008 0.000 1.099 62 V CA -0.646 61.659 62.300 0.009 0.000 0.971 62 V CB 2.087 33.911 31.823 0.002 0.000 1.028 62 V HN 0.822 nan 8.190 nan 0.000 0.430 63 S N 1.299 117.002 115.700 0.005 0.000 2.383 63 S HA 0.005 4.208 4.470 -0.445 0.000 0.227 63 S C 0.975 175.576 174.600 0.002 0.000 1.026 63 S CA 1.685 59.886 58.200 0.002 0.000 0.981 63 S CB -0.113 63.084 63.200 -0.005 0.000 0.818 63 S HN 1.272 nan 8.310 nan 0.000 0.472 64 S N -0.473 115.227 115.700 0.000 0.000 2.632 64 S HA 0.407 4.610 4.470 -0.445 0.000 0.289 64 S C 0.961 175.561 174.600 0.000 0.000 1.115 64 S CA -0.038 58.163 58.200 0.001 0.000 0.889 64 S CB 1.725 64.924 63.200 -0.001 0.000 1.116 64 S HN 0.214 nan 8.310 nan 0.000 0.486 65 S N 1.141 116.842 115.700 0.001 0.000 2.474 65 S HA -0.091 4.112 4.470 -0.445 0.000 0.235 65 S C 1.658 176.257 174.600 -0.001 0.000 0.997 65 S CA 1.605 59.806 58.200 0.001 0.000 0.949 65 S CB -1.275 61.926 63.200 0.002 0.000 0.766 65 S HN 0.983 nan 8.310 nan 0.000 0.517 66 T N 0.169 114.722 114.554 -0.001 0.000 2.951 66 T HA -0.012 4.071 4.350 -0.445 0.000 0.268 66 T C 1.490 176.188 174.700 -0.004 0.000 1.073 66 T CA 0.728 62.826 62.100 -0.002 0.000 1.134 66 T CB -0.533 68.333 68.868 -0.003 0.000 0.884 66 T HN 0.680 nan 8.240 nan 0.000 0.479 67 Q N 1.329 121.127 119.800 -0.004 0.000 2.222 67 Q HA 0.229 4.302 4.340 -0.445 0.000 0.206 67 Q C 1.902 177.899 176.000 -0.004 0.000 0.877 67 Q CA -0.215 55.585 55.803 -0.004 0.000 0.958 67 Q CB -0.082 28.654 28.738 -0.004 0.000 1.075 67 Q HN 0.712 nan 8.270 nan 0.000 0.483 68 K N 0.792 121.189 120.400 -0.004 0.000 2.057 68 K HA -0.187 3.866 4.320 -0.445 0.000 0.207 68 K C 0.700 177.298 176.600 -0.005 0.000 1.049 68 K CA 1.591 57.876 56.287 -0.005 0.000 0.931 68 K CB -0.049 32.449 32.500 -0.003 0.000 0.714 68 K HN 0.086 nan 8.250 nan 0.000 0.440 69 D N 1.758 122.157 120.400 -0.003 0.000 2.144 69 D HA -0.141 4.232 4.640 -0.445 0.000 0.200 69 D C 1.581 177.880 176.300 -0.003 0.000 0.978 69 D CA 1.045 55.044 54.000 -0.002 0.000 0.833 69 D CB -0.250 40.549 40.800 -0.001 0.000 0.961 69 D HN 0.335 nan 8.370 nan 0.000 0.470 70 D N 0.882 121.280 120.400 -0.004 0.000 2.178 70 D HA -0.088 4.285 4.640 -0.445 0.000 0.202 70 D C 2.263 178.560 176.300 -0.005 0.000 0.974 70 D CA 0.126 54.123 54.000 -0.005 0.000 0.841 70 D CB 0.041 40.838 40.800 -0.005 0.000 0.953 70 D HN 0.199 nan 8.370 nan 0.000 0.478 71 L N 0.979 122.198 121.223 -0.007 0.000 2.046 71 L HA -0.157 3.916 4.340 -0.445 0.000 0.208 71 L C 2.383 179.245 176.870 -0.013 0.000 1.077 71 L CA 0.920 55.752 54.840 -0.013 0.000 0.747 71 L CB -0.146 41.901 42.059 -0.021 0.000 0.896 71 L HN -0.109 nan 8.230 nan 0.000 0.432 72 V N 0.374 120.283 119.914 -0.008 0.000 2.332 72 V HA -0.319 3.534 4.120 -0.445 0.000 0.248 72 V C 2.222 178.319 176.094 0.004 0.000 1.055 72 V CA 2.203 64.501 62.300 -0.004 0.000 1.038 72 V CB -0.864 30.959 31.823 -0.000 0.000 0.651 72 V HN 0.570 nan 8.190 nan 0.000 0.450 73 N N -0.134 118.571 118.700 0.008 0.000 2.166 73 N HA -0.231 4.242 4.740 -0.445 0.000 0.186 73 N C 1.951 177.485 175.510 0.041 0.000 1.019 73 N CA 1.645 54.707 53.050 0.020 0.000 0.856 73 N CB -0.191 38.301 38.487 0.008 0.000 0.993 73 N HN 0.558 nan 8.380 nan 0.000 0.426 74 Q N -0.298 119.516 119.800 0.022 0.000 2.124 74 Q HA -0.102 3.971 4.340 -0.445 0.000 0.202 74 Q C 1.769 177.804 176.000 0.059 0.000 0.977 74 Q CA 1.203 57.030 55.803 0.040 0.000 0.850 74 Q CB 0.051 28.793 28.738 0.006 0.000 0.901 74 Q HN 0.269 nan 8.270 nan 0.000 0.429 75 V N 1.175 121.092 119.914 0.005 0.000 2.295 75 V HA -0.271 3.582 4.120 -0.445 0.000 0.246 75 V C 2.738 178.807 176.094 -0.041 0.000 1.049 75 V CA 2.475 64.754 62.300 -0.036 0.000 1.024 75 V CB -0.918 30.881 31.823 -0.041 0.000 0.648 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 K N -0.727 119.674 120.400 0.001 0.000 2.097 76 K HA -0.255 3.798 4.320 -0.445 0.000 0.206 76 K C 2.013 178.618 176.600 0.008 0.000 1.049 76 K CA 1.979 58.269 56.287 0.004 0.000 0.933 76 K CB -1.265 31.251 32.500 0.027 0.000 0.717 76 K HN 0.739 nan 8.250 nan 0.000 0.442 77 Y N 0.685 120.944 120.300 -0.069 0.000 2.181 77 Y HA -0.090 4.218 4.550 -0.403 0.000 0.288 77 Y C 2.070 177.910 175.900 -0.099 0.000 1.146 77 Y CA 1.736 59.792 58.100 -0.074 0.000 1.164 77 Y CB -0.096 38.318 38.460 -0.078 0.000 0.982 77 Y HN 0.133 nan 8.280 nan 0.000 0.515 78 L N 0.323 121.390 121.223 -0.259 0.000 2.046 78 L HA -0.216 3.857 4.340 -0.445 0.000 0.208 78 L C 2.369 179.003 176.870 -0.393 0.000 1.077 78 L CA 1.852 56.470 54.840 -0.370 0.000 0.747 78 L CB -0.516 41.412 42.059 -0.218 0.000 0.896 78 L HN 0.288 nan 8.230 nan 0.000 0.432 79 E N -0.159 119.831 120.200 -0.349 0.000 2.110 79 E HA -0.237 3.846 4.350 -0.445 0.000 0.193 79 E C 2.366 178.888 176.600 -0.130 0.000 0.988 79 E CA 1.305 57.514 56.400 -0.319 0.000 0.804 79 E CB -0.148 29.449 29.700 -0.172 0.000 0.745 79 E HN 0.642 nan 8.360 nan 0.000 0.458 80 E N 1.491 121.598 120.200 -0.155 0.000 2.106 80 E HA -0.212 3.871 4.350 -0.445 0.000 0.192 80 E C 1.905 178.408 176.600 -0.161 0.000 0.984 80 E CA 1.159 57.487 56.400 -0.120 0.000 0.806 80 E CB -0.562 29.076 29.700 -0.104 0.000 0.750 80 E HN 0.101 nan 8.360 nan 0.000 0.458 81 Q N -0.417 119.203 119.800 -0.300 0.000 2.079 81 Q HA 0.028 4.101 4.340 -0.445 0.000 0.200 81 Q C 0.940 176.858 176.000 -0.137 0.000 0.974 81 Q CA 1.034 56.679 55.803 -0.264 0.000 0.840 81 Q CB -0.312 28.167 28.738 -0.431 0.000 0.898 81 Q HN 0.472 nan 8.270 nan 0.000 0.430 82 V N 1.195 121.042 119.914 -0.113 0.000 2.370 82 V HA 0.388 4.241 4.120 -0.445 0.000 0.283 82 V C 1.201 177.356 176.094 0.102 0.000 1.023 82 V CA 0.096 62.392 62.300 -0.007 0.000 0.857 82 V CB 0.981 32.808 31.823 0.006 0.000 0.985 82 V HN 0.180 nan 8.190 nan 0.000 0.443 83 K N 3.225 123.673 120.400 0.079 0.000 2.026 83 K HA 0.094 4.147 4.320 -0.445 0.000 0.208 83 K C 0.981 177.647 176.600 0.110 0.000 1.048 83 K CA 1.770 58.110 56.287 0.088 0.000 0.929 83 K CB -0.487 32.033 32.500 0.032 0.000 0.713 83 K HN 1.041 nan 8.250 nan 0.000 0.439 84 E N 0.433 120.692 120.200 0.098 0.000 2.114 84 E HA 0.594 4.677 4.350 -0.445 0.000 0.266 84 E C -0.695 175.974 176.600 0.115 0.000 0.896 84 E CA -0.980 55.431 56.400 0.019 0.000 0.750 84 E CB 0.151 29.845 29.700 -0.009 0.000 1.121 84 E HN 0.722 nan 8.360 nan 0.000 0.413 85 Y N -0.543 119.750 120.300 -0.012 0.000 2.492 85 Y HA 0.605 5.131 4.550 -0.040 0.000 0.346 85 Y C 0.271 176.169 175.900 -0.004 0.000 0.997 85 Y CA -1.893 56.202 58.100 -0.007 0.000 1.025 85 Y CB 1.627 40.082 38.460 -0.008 0.000 1.263 85 Y HN 0.278 nan 8.280 nan 0.000 0.454 86 D N 1.100 121.547 120.400 0.079 0.000 2.103 86 D HA -0.051 4.322 4.640 -0.445 0.000 0.199 86 D C -0.095 176.254 176.300 0.080 0.000 0.978 86 D CA 1.487 55.509 54.000 0.037 0.000 0.829 86 D CB 0.366 41.185 40.800 0.033 0.000 0.981 86 D HN 0.712 nan 8.370 nan 0.000 0.464 87 Q N -0.563 119.325 119.800 0.146 0.000 2.416 87 Q HA 0.492 4.565 4.340 -0.445 0.000 0.281 87 Q C -1.637 174.447 176.000 0.139 0.000 1.067 87 Q CA -0.617 55.259 55.803 0.121 0.000 0.809 87 Q CB 3.651 32.433 28.738 0.074 0.000 1.418 87 Q HN -0.196 nan 8.270 nan 0.000 0.411 88 V N 2.962 122.936 119.914 0.100 0.000 2.444 88 V HA 0.551 4.404 4.120 -0.445 0.000 0.294 88 V C -0.594 175.516 176.094 0.026 0.000 1.022 88 V CA -0.501 61.830 62.300 0.052 0.000 0.850 88 V CB 1.327 33.173 31.823 0.038 0.000 0.992 88 V HN 0.609 nan 8.190 nan 0.000 0.426 89 I N 4.568 125.146 120.570 0.013 0.000 2.436 89 I HA 0.648 4.551 4.170 -0.445 0.000 0.289 89 I C 0.083 176.091 176.117 -0.182 0.000 1.010 89 I CA -0.249 61.050 61.300 -0.001 0.000 1.098 89 I CB 2.422 40.501 38.000 0.133 0.000 1.266 89 I HN 0.764 nan 8.210 nan 0.000 0.434 90 T N 1.124 115.575 114.554 -0.173 0.000 2.906 90 T HA 0.560 4.643 4.350 -0.445 0.000 0.295 90 T C -1.095 173.504 174.700 -0.167 0.000 1.061 90 T CA -0.768 61.171 62.100 -0.268 0.000 1.000 90 T CB 2.695 71.472 68.868 -0.152 0.000 1.103 90 T HN 0.387 nan 8.240 nan 0.000 0.486 91 D N 0.841 121.136 120.400 -0.176 0.000 2.645 91 D HA 0.550 4.923 4.640 -0.445 0.000 0.228 91 D C -1.049 175.241 176.300 -0.017 0.000 1.148 91 D CA -0.388 53.597 54.000 -0.025 0.000 0.860 91 D CB 2.537 43.395 40.800 0.097 0.000 1.548 91 D HN 0.563 nan 8.370 nan 0.000 0.460 92 I N 1.102 121.679 120.570 0.011 0.000 2.406 92 I HA 0.629 4.532 4.170 -0.445 0.000 0.290 92 I C 0.559 176.690 176.117 0.023 0.000 0.999 92 I CA 0.134 61.440 61.300 0.010 0.000 1.124 92 I CB 1.881 39.884 38.000 0.006 0.000 1.289 92 I HN 0.506 nan 8.210 nan 0.000 0.441 93 G N 3.072 111.884 108.800 0.020 0.000 2.352 93 G HA2 0.198 3.891 3.960 -0.445 0.000 0.302 93 G HA3 0.198 3.891 3.960 -0.445 0.000 0.302 93 G C -1.280 173.627 174.900 0.012 0.000 1.370 93 G CA -0.696 44.414 45.100 0.017 0.000 0.918 93 G HN 0.571 nan 8.290 nan 0.000 0.610 94 S N -1.017 114.684 115.700 0.003 0.000 2.585 94 S HA 0.495 4.698 4.470 -0.445 0.000 0.273 94 S C 1.866 176.450 174.600 -0.027 0.000 1.339 94 S CA 0.969 59.164 58.200 -0.008 0.000 1.028 94 S CB 0.894 64.090 63.200 -0.007 0.000 0.906 94 S HN 2.028 nan 8.310 nan 0.000 0.528 95 G N 2.413 111.190 108.800 -0.039 0.000 2.625 95 G HA2 -0.023 3.670 3.960 -0.445 0.000 0.214 95 G HA3 -0.023 3.670 3.960 -0.445 0.000 0.214 95 G C 0.959 175.791 174.900 -0.112 0.000 1.132 95 G CA 0.362 45.416 45.100 -0.076 0.000 0.782 95 G HN 0.684 nan 8.290 nan 0.000 0.538 96 L N 0.029 121.213 121.223 -0.066 0.000 2.558 96 L HA 0.185 4.258 4.340 -0.445 0.000 0.225 96 L C 0.875 177.727 176.870 -0.030 0.000 1.128 96 L CA -0.272 54.554 54.840 -0.023 0.000 0.868 96 L CB -0.048 42.032 42.059 0.035 0.000 1.006 96 L HN 0.018 nan 8.230 nan 0.000 0.454 97 N N 0.745 119.407 118.700 -0.064 0.000 2.411 97 N HA 0.065 4.538 4.740 -0.445 0.000 0.259 97 N C 0.634 176.080 175.510 -0.107 0.000 1.103 97 N CA 0.065 53.085 53.050 -0.050 0.000 0.954 97 N CB 1.108 39.579 38.487 -0.026 0.000 1.085 97 N HN 0.005 nan 8.380 nan 0.000 0.485 98 M N 2.406 121.980 119.600 -0.043 0.000 2.495 98 M HA 0.080 4.293 4.480 -0.445 0.000 0.237 98 M C 0.537 176.886 176.300 0.082 0.000 1.131 98 M CA 0.534 55.827 55.300 -0.011 0.000 1.032 98 M CB -0.233 32.392 32.600 0.040 0.000 1.513 98 M HN 0.373 nan 8.290 nan 0.000 0.488 99 K N 0.185 120.621 120.400 0.060 0.000 2.514 99 K HA 0.202 4.255 4.320 -0.445 0.000 0.207 99 K C -0.197 176.464 176.600 0.103 0.000 1.035 99 K CA -0.185 56.154 56.287 0.087 0.000 1.113 99 K CB 0.650 33.184 32.500 0.057 0.000 0.846 99 K HN 0.077 nan 8.250 nan 0.000 0.491 100 R N 1.237 121.811 120.500 0.123 0.000 2.449 100 R HA 0.019 4.092 4.340 -0.445 0.000 0.296 100 R C 0.973 177.392 176.300 0.199 0.000 1.047 100 R CA 0.276 56.467 56.100 0.152 0.000 1.018 100 R CB 0.343 30.755 30.300 0.188 0.000 0.962 100 R HN 0.033 nan 8.270 nan 0.000 0.428 101 K N 1.776 122.261 120.400 0.141 0.000 2.057 101 K HA -0.132 3.921 4.320 -0.445 0.000 0.207 101 K C 1.995 178.683 176.600 0.146 0.000 1.049 101 K CA 1.659 58.017 56.287 0.119 0.000 0.931 101 K CB -0.069 32.478 32.500 0.079 0.000 0.714 101 K HN 0.849 nan 8.250 nan 0.000 0.440 102 G N 0.671 109.583 108.800 0.188 0.000 2.418 102 G HA2 -0.271 3.422 3.960 -0.445 0.000 0.217 102 G HA3 -0.271 3.422 3.960 -0.445 0.000 0.217 102 G C 1.329 176.428 174.900 0.331 0.000 1.158 102 G CA 0.466 45.708 45.100 0.236 0.000 0.771 102 G HN 0.255 nan 8.290 nan 0.000 0.545 103 F N 1.137 121.222 119.950 0.224 0.000 2.102 103 F HA 0.042 4.298 4.527 -0.451 0.000 0.298 103 F C 2.449 178.249 175.800 0.000 0.000 1.105 103 F CA 1.223 59.265 58.000 0.070 0.000 1.239 103 F CB -0.253 38.772 39.000 0.042 0.000 0.991 103 F HN 0.043 nan 8.300 nan 0.000 0.474 104 L N 0.316 121.577 121.223 0.064 0.000 2.083 104 L HA -0.223 3.850 4.340 -0.445 0.000 0.209 104 L C 2.663 179.472 176.870 -0.102 0.000 1.083 104 L CA 1.470 56.279 54.840 -0.051 0.000 0.752 104 L CB -0.767 41.334 42.059 0.070 0.000 0.899 104 L HN 0.104 nan 8.230 nan 0.000 0.433 105 K N 0.452 120.831 120.400 -0.035 0.000 2.026 105 K HA -0.223 3.830 4.320 -0.445 0.000 0.208 105 K C 2.200 178.751 176.600 -0.082 0.000 1.048 105 K CA 1.609 57.875 56.287 -0.035 0.000 0.929 105 K CB -0.248 32.262 32.500 0.016 0.000 0.713 105 K HN 0.129 nan 8.250 nan 0.000 0.439 106 L N 1.806 122.967 121.223 -0.103 0.000 2.017 106 L HA -0.158 3.915 4.340 -0.445 0.000 0.208 106 L C 2.192 178.914 176.870 -0.247 0.000 1.073 106 L CA 1.490 56.244 54.840 -0.144 0.000 0.745 106 L CB -0.823 41.142 42.059 -0.155 0.000 0.894 106 L HN 0.223 nan 8.230 nan 0.000 0.432 107 L N -0.477 120.508 121.223 -0.397 0.000 2.046 107 L HA -0.239 3.834 4.340 -0.445 0.000 0.208 107 L C 2.750 179.462 176.870 -0.263 0.000 1.077 107 L CA 1.794 56.389 54.840 -0.407 0.000 0.747 107 L CB -0.505 41.224 42.059 -0.550 0.000 0.896 107 L HN 0.386 nan 8.230 nan 0.000 0.432 108 R N -0.875 119.505 120.500 -0.201 0.000 2.081 108 R HA -0.166 3.907 4.340 -0.445 0.000 0.235 108 R C 2.382 178.599 176.300 -0.138 0.000 1.131 108 R CA 1.776 57.790 56.100 -0.142 0.000 0.960 108 R CB -0.165 30.080 30.300 -0.092 0.000 0.856 108 R HN 0.356 nan 8.270 nan 0.000 0.436 109 M N -0.194 119.331 119.600 -0.125 0.000 2.117 109 M HA -0.184 4.029 4.480 -0.445 0.000 0.262 109 M C 2.053 178.272 176.300 -0.135 0.000 1.065 109 M CA 1.552 56.791 55.300 -0.101 0.000 1.114 109 M CB -0.177 32.381 32.600 -0.070 0.000 1.361 109 M HN 0.174 nan 8.290 nan 0.000 0.408 110 I N 0.172 120.633 120.570 -0.181 0.000 2.361 110 I HA -0.272 3.631 4.170 -0.445 0.000 0.251 110 I C 2.001 177.870 176.117 -0.412 0.000 1.133 110 I CA 1.346 62.516 61.300 -0.216 0.000 1.413 110 I CB -0.512 37.362 38.000 -0.209 0.000 1.073 110 I HN 0.319 nan 8.210 nan 0.000 0.424 111 L N 0.317 121.273 121.223 -0.445 0.000 2.465 111 L HA -0.126 3.947 4.340 -0.445 0.000 0.224 111 L C 1.499 178.158 176.870 -0.351 0.000 1.145 111 L CA 0.912 55.376 54.840 -0.626 0.000 0.834 111 L CB -0.583 41.281 42.059 -0.325 0.000 0.944 111 L HN 0.228 nan 8.230 nan 0.000 0.451 112 N N -0.060 118.528 118.700 -0.186 0.000 2.214 112 N HA 0.027 4.500 4.740 -0.445 0.000 0.214 112 N C -0.227 175.286 175.510 0.005 0.000 1.132 112 N CA -0.038 52.979 53.050 -0.055 0.000 0.856 112 N CB 0.215 38.673 38.487 -0.048 0.000 1.020 112 N HN 0.073 nan 8.380 nan 0.000 0.509 113 N N 0.733 119.456 118.700 0.038 0.000 2.738 113 N HA -0.188 4.285 4.740 -0.445 0.000 0.249 113 N C -0.576 174.951 175.510 0.028 0.000 1.047 113 N CA 0.824 53.921 53.050 0.078 0.000 0.707 113 N CB -0.999 37.552 38.487 0.106 0.000 0.937 113 N HN 0.641 nan 8.380 nan 0.000 0.545 114 E N -0.704 119.497 120.200 0.002 0.000 2.526 114 E HA 0.143 4.227 4.350 -0.445 0.000 0.208 114 E C -0.051 176.550 176.600 0.000 0.000 0.997 114 E CA 0.126 56.525 56.400 -0.001 0.000 0.961 114 E CB 0.907 30.601 29.700 -0.011 0.000 1.030 114 E HN 0.091 nan 8.360 nan 0.000 0.483 115 V N 2.064 121.978 119.914 -0.001 0.000 2.378 115 V HA 0.056 3.909 4.120 -0.445 0.000 0.288 115 V C 1.164 177.265 176.094 0.012 0.000 1.016 115 V CA -0.181 62.119 62.300 0.001 0.000 0.840 115 V CB 1.444 33.257 31.823 -0.017 0.000 0.994 115 V HN 0.169 nan 8.190 nan 0.000 0.431 116 S N 4.981 120.690 115.700 0.016 0.000 2.371 116 S HA 0.026 4.229 4.470 -0.445 0.000 0.224 116 S C 0.866 175.477 174.600 0.019 0.000 1.029 116 S CA 0.771 58.981 58.200 0.018 0.000 0.978 116 S CB 0.148 63.359 63.200 0.018 0.000 0.833 116 S HN 0.772 nan 8.310 nan 0.000 0.466 117 R N -0.519 119.994 120.500 0.021 0.000 2.643 117 R HA 0.597 4.670 4.340 -0.445 0.000 0.269 117 R C -2.331 173.984 176.300 0.026 0.000 1.037 117 R CA -0.679 55.435 56.100 0.024 0.000 0.894 117 R CB 1.966 32.284 30.300 0.030 0.000 1.238 117 R HN 0.165 nan 8.270 nan 0.000 0.459 118 V N 3.393 123.322 119.914 0.025 0.000 2.495 118 V HA 0.517 4.370 4.120 -0.445 0.000 0.298 118 V C -0.603 175.525 176.094 0.057 0.000 1.031 118 V CA -0.757 61.565 62.300 0.038 0.000 0.871 118 V CB 1.842 33.673 31.823 0.012 0.000 0.988 118 V HN 0.515 nan 8.190 nan 0.000 0.432 119 V N 5.242 125.196 119.914 0.066 0.000 2.448 119 V HA 0.716 4.569 4.120 -0.445 0.000 0.295 119 V C -0.224 175.922 176.094 0.088 0.000 1.025 119 V CA -0.615 61.720 62.300 0.059 0.000 0.859 119 V CB 1.762 33.594 31.823 0.014 0.000 0.988 119 V HN 0.780 nan 8.190 nan 0.000 0.431 120 V N 1.788 121.767 119.914 0.108 0.000 2.914 120 V HA 0.915 4.768 4.120 -0.445 0.000 0.314 120 V C 0.850 176.981 176.094 0.061 0.000 1.084 120 V CA 0.041 62.421 62.300 0.132 0.000 0.963 120 V CB 1.756 33.713 31.823 0.224 0.000 1.025 120 V HN 0.832 nan 8.190 nan 0.000 0.432 121 A N 1.897 124.721 122.820 0.007 0.000 1.930 121 A HA 0.235 4.288 4.320 -0.445 0.000 0.217 121 A C 0.680 178.005 177.584 -0.432 0.000 1.175 121 A CA 1.490 53.417 52.037 -0.183 0.000 0.627 121 A CB -0.489 18.337 19.000 -0.290 0.000 0.815 121 A HN 0.995 nan 8.150 nan 0.000 0.443 122 Y N -3.677 116.668 120.300 0.075 0.000 2.581 122 Y HA 0.455 4.753 4.550 -0.419 0.000 0.345 122 Y C -2.190 173.724 175.900 0.024 0.000 1.036 122 Y CA -2.352 55.761 58.100 0.022 0.000 1.042 122 Y CB 0.886 39.339 38.460 -0.011 0.000 1.289 122 Y HN -0.148 nan 8.280 nan 0.000 0.471 123 P HA -0.120 nan 4.420 nan 0.000 0.226 123 P C 1.086 178.402 177.300 0.027 0.000 1.153 123 P CA 1.423 64.468 63.100 -0.093 0.000 0.777 123 P CB 0.458 31.847 31.700 -0.518 0.000 0.794 124 D N -0.467 119.970 120.400 0.061 0.000 2.144 124 D HA -0.168 4.205 4.640 -0.445 0.000 0.199 124 D C 1.817 178.183 176.300 0.111 0.000 0.984 124 D CA 1.071 55.092 54.000 0.034 0.000 0.834 124 D CB 0.204 41.007 40.800 0.005 0.000 0.955 124 D HN -0.112 nan 8.370 nan 0.000 0.465 125 R N 0.281 120.906 120.500 0.208 0.000 2.081 125 R HA -0.005 4.068 4.340 -0.445 0.000 0.235 125 R C 2.458 178.932 176.300 0.291 0.000 1.131 125 R CA 0.478 56.736 56.100 0.264 0.000 0.960 125 R CB -0.925 29.566 30.300 0.319 0.000 0.856 125 R HN 0.296 nan 8.270 nan 0.000 0.436 126 L N -0.450 120.932 121.223 0.265 0.000 1.988 126 L HA -0.015 4.058 4.340 -0.445 0.000 0.207 126 L C 0.453 177.366 176.870 0.071 0.000 1.071 126 L CA 0.881 55.833 54.840 0.186 0.000 0.744 126 L CB -0.136 42.083 42.059 0.267 0.000 0.893 126 L HN 0.001 nan 8.230 nan 0.000 0.433 127 V N -5.148 114.846 119.914 0.133 0.000 3.120 127 V HA 0.363 4.216 4.120 -0.445 0.000 0.303 127 V C 0.382 176.461 176.094 -0.025 0.000 1.238 127 V CA -1.062 61.247 62.300 0.015 0.000 1.008 127 V CB 2.035 33.896 31.823 0.063 0.000 1.064 127 V HN 0.012 nan 8.190 nan 0.000 0.434 128 R N 1.147 121.545 120.500 -0.170 0.000 2.066 128 R HA 0.268 4.341 4.340 -0.445 0.000 0.232 128 R C -0.011 175.987 176.300 -0.504 0.000 1.131 128 R CA 1.675 57.519 56.100 -0.427 0.000 0.955 128 R CB -0.076 29.803 30.300 -0.701 0.000 0.851 128 R HN 0.656 nan 8.270 nan 0.000 0.432 129 F N -1.705 118.283 119.950 0.062 0.000 2.579 129 F HA 0.454 4.715 4.527 -0.442 0.000 0.324 129 F C 1.154 177.014 175.800 0.100 0.000 1.058 129 F CA -1.179 56.866 58.000 0.076 0.000 0.944 129 F CB 1.877 40.913 39.000 0.060 0.000 1.245 129 F HN 0.209 nan 8.300 nan 0.000 0.477 130 G N 1.015 110.008 108.800 0.321 0.000 2.225 130 G HA2 -0.374 3.319 3.960 -0.445 0.000 0.267 130 G HA3 -0.374 3.319 3.960 -0.445 0.000 0.267 130 G C 0.759 175.781 174.900 0.202 0.000 1.024 130 G CA 0.572 45.802 45.100 0.215 0.000 0.784 130 G HN 0.725 nan 8.290 nan 0.000 0.507 131 F N 0.603 120.608 119.950 0.091 0.000 2.216 131 F HA 0.017 4.271 4.527 -0.455 0.000 0.300 131 F C 2.280 178.119 175.800 0.065 0.000 1.085 131 F CA 2.270 60.312 58.000 0.070 0.000 1.326 131 F CB 0.129 39.161 39.000 0.052 0.000 1.027 131 F HN 0.398 nan 8.300 nan 0.000 0.497 132 E N 0.606 120.937 120.200 0.219 0.000 2.110 132 E HA -0.197 3.886 4.350 -0.445 0.000 0.193 132 E C 2.182 178.799 176.600 0.030 0.000 0.988 132 E CA 1.750 58.225 56.400 0.125 0.000 0.804 132 E CB -0.327 29.453 29.700 0.134 0.000 0.745 132 E HN 0.490 nan 8.360 nan 0.000 0.458 133 I N 0.719 121.308 120.570 0.031 0.000 2.226 133 I HA -0.271 3.632 4.170 -0.445 0.000 0.245 133 I C 2.108 178.200 176.117 -0.040 0.000 1.100 133 I CA 0.967 62.273 61.300 0.011 0.000 1.374 133 I CB -0.260 37.761 38.000 0.034 0.000 1.057 133 I HN 0.128 nan 8.210 nan 0.000 0.413 134 L N 0.147 121.306 121.223 -0.107 0.000 2.046 134 L HA -0.216 3.857 4.340 -0.445 0.000 0.208 134 L C 2.464 179.218 176.870 -0.194 0.000 1.077 134 L CA 1.613 56.339 54.840 -0.189 0.000 0.747 134 L CB -0.803 41.048 42.059 -0.346 0.000 0.896 134 L HN 0.313 nan 8.230 nan 0.000 0.432 135 E N -0.145 119.933 120.200 -0.203 0.000 2.077 135 E HA -0.200 3.883 4.350 -0.445 0.000 0.193 135 E C 2.192 178.770 176.600 -0.037 0.000 0.989 135 E CA 0.908 57.242 56.400 -0.110 0.000 0.800 135 E CB 0.089 29.771 29.700 -0.031 0.000 0.746 135 E HN 0.377 nan 8.360 nan 0.000 0.452 136 E N 0.357 120.546 120.200 -0.018 0.000 2.106 136 E HA -0.133 3.950 4.350 -0.445 0.000 0.192 136 E C 2.259 178.865 176.600 0.009 0.000 0.984 136 E CA 0.528 56.930 56.400 0.002 0.000 0.806 136 E CB -0.143 29.563 29.700 0.011 0.000 0.750 136 E HN 0.112 nan 8.360 nan 0.000 0.458 137 V N 0.575 120.489 119.914 -0.000 0.000 2.343 137 V HA -0.277 3.576 4.120 -0.445 0.000 0.247 137 V C 2.549 178.683 176.094 0.066 0.000 1.051 137 V CA 1.477 63.795 62.300 0.031 0.000 1.036 137 V CB -0.382 31.428 31.823 -0.021 0.000 0.654 137 V HN 0.355 nan 8.190 nan 0.000 0.451 138 C N 0.633 119.934 119.300 0.002 0.000 2.429 138 C HA -0.159 4.034 4.460 -0.445 0.000 0.277 138 C C 2.902 177.914 174.990 0.036 0.000 1.262 138 C CA 1.569 60.594 59.018 0.011 0.000 1.733 138 C CB -0.962 26.756 27.740 -0.037 0.000 2.010 138 C HN 0.773 nan 8.230 nan 0.000 0.483 139 K N 1.365 121.775 120.400 0.016 0.000 2.209 139 K HA -0.052 4.001 4.320 -0.445 0.000 0.204 139 K C 1.848 178.441 176.600 -0.012 0.000 1.048 139 K CA 1.903 58.193 56.287 0.006 0.000 0.940 139 K CB -0.383 32.119 32.500 0.003 0.000 0.729 139 K HN 0.367 nan 8.250 nan 0.000 0.451 140 A N 1.300 124.114 122.820 -0.011 0.000 1.930 140 A HA -0.118 3.935 4.320 -0.445 0.000 0.217 140 A C 1.239 178.672 177.584 -0.252 0.000 1.175 140 A CA 1.148 53.114 52.037 -0.117 0.000 0.627 140 A CB -0.565 18.381 19.000 -0.091 0.000 0.815 140 A HN 0.510 nan 8.150 nan 0.000 0.443 141 H N -1.646 117.408 119.070 -0.027 0.000 2.469 141 H HA 0.310 4.599 4.556 -0.445 0.000 0.286 141 H C 1.348 176.662 175.328 -0.023 0.000 1.106 141 H CA 0.309 56.341 56.048 -0.027 0.000 1.055 141 H CB -0.011 29.730 29.762 -0.035 0.000 1.618 141 H HN 0.618 nan 8.280 nan 0.000 0.559 142 G N 1.222 110.049 108.800 0.045 0.000 2.168 142 G HA2 -0.298 3.395 3.960 -0.445 0.000 0.257 142 G HA3 -0.298 3.395 3.960 -0.445 0.000 0.257 142 G C 0.393 175.312 174.900 0.031 0.000 0.997 142 G CA 0.565 45.681 45.100 0.027 0.000 0.708 142 G HN 0.520 nan 8.290 nan 0.000 0.520 143 C N -0.059 119.263 119.300 0.036 0.000 2.454 143 C HA 0.843 5.036 4.460 -0.445 0.000 0.336 143 C C 0.187 175.184 174.990 0.011 0.000 1.189 143 C CA -0.251 58.778 59.018 0.019 0.000 1.877 143 C CB 1.685 29.429 27.740 0.006 0.000 2.348 143 C HN 0.609 nan 8.230 nan 0.000 0.508 144 E N 4.053 124.260 120.200 0.012 0.000 2.248 144 E HA 0.535 4.618 4.350 -0.445 0.000 0.267 144 E C -1.459 175.154 176.600 0.022 0.000 0.877 144 E CA -0.509 55.903 56.400 0.019 0.000 0.759 144 E CB 1.343 31.058 29.700 0.025 0.000 1.182 144 E HN 0.734 nan 8.360 nan 0.000 0.418 145 I N 4.245 124.836 120.570 0.036 0.000 2.307 145 I HA 0.241 4.144 4.170 -0.445 0.000 0.289 145 I C -0.507 175.673 176.117 0.104 0.000 1.021 145 I CA -0.971 60.369 61.300 0.067 0.000 1.224 145 I CB 1.458 39.501 38.000 0.073 0.000 1.376 145 I HN 0.295 nan 8.210 nan 0.000 0.470 146 V N 7.584 127.550 119.914 0.088 0.000 2.394 146 V HA 0.333 4.186 4.120 -0.445 0.000 0.282 146 V C 0.087 176.235 176.094 0.090 0.000 1.031 146 V CA -0.565 61.781 62.300 0.077 0.000 0.881 146 V CB 2.106 33.958 31.823 0.047 0.000 0.982 146 V HN 0.400 nan 8.190 nan 0.000 0.451 147 V N 6.430 126.395 119.914 0.085 0.000 2.376 147 V HA 0.315 4.168 4.120 -0.445 0.000 0.287 147 V C 0.990 177.111 176.094 0.045 0.000 1.015 147 V CA -0.323 62.024 62.300 0.078 0.000 0.834 147 V CB 1.519 33.390 31.823 0.080 0.000 1.001 147 V HN 0.855 nan 8.190 nan 0.000 0.428 148 I N 0.671 121.257 120.570 0.026 0.000 3.059 148 I HA 0.238 4.141 4.170 -0.445 0.000 0.270 148 I C 0.127 176.268 176.117 0.040 0.000 1.238 148 I CA 0.862 62.177 61.300 0.026 0.000 1.478 148 I CB 0.121 38.126 38.000 0.008 0.000 1.097 148 I HN 0.469 nan 8.210 nan 0.000 0.455 149 N N 2.440 121.148 118.700 0.014 0.000 2.504 149 N HA 0.217 4.691 4.740 -0.445 0.000 0.280 149 N C -0.977 174.622 175.510 0.150 0.000 1.052 149 N CA -0.251 52.844 53.050 0.075 0.000 0.887 149 N CB 1.723 40.240 38.487 0.049 0.000 1.323 149 N HN 0.124 nan 8.380 nan 0.000 0.509 150 Q N 1.569 121.426 119.800 0.095 0.000 3.184 150 Q HA 0.163 4.236 4.340 -0.445 0.000 0.288 150 Q C -0.698 175.329 176.000 0.046 0.000 1.412 150 Q CA 0.246 56.084 55.803 0.057 0.000 0.991 150 Q CB 0.000 28.755 28.738 0.028 0.000 1.688 150 Q HN 0.605 nan 8.270 nan 0.000 0.554 151 E N 0.147 120.389 120.200 0.070 0.000 2.437 151 E HA 0.271 4.354 4.350 -0.445 0.000 0.280 151 E C -1.418 175.120 176.600 -0.104 0.000 1.044 151 E CA -0.795 55.599 56.400 -0.009 0.000 0.826 151 E CB 1.272 30.973 29.700 0.002 0.000 1.358 151 E HN 0.162 nan 8.360 nan 0.000 0.459 152 D N 1.579 121.887 120.400 -0.153 0.000 2.192 152 D HA 0.330 4.703 4.640 -0.445 0.000 0.246 152 D C -0.911 175.229 176.300 -0.267 0.000 1.042 152 D CA -0.467 53.402 54.000 -0.219 0.000 0.847 152 D CB 1.813 42.521 40.800 -0.154 0.000 1.186 152 D HN 0.107 nan 8.370 nan 0.000 0.461 153 K N 1.051 121.232 120.400 -0.366 0.000 2.156 153 K HA 0.132 4.185 4.320 -0.445 0.000 0.271 153 K C 1.040 177.524 176.600 -0.192 0.000 0.995 153 K CA -0.420 55.682 56.287 -0.308 0.000 0.890 153 K CB 1.459 33.704 32.500 -0.425 0.000 1.073 153 K HN 0.300 nan 8.250 nan 0.000 0.454 154 E N 2.395 122.512 120.200 -0.138 0.000 2.031 154 E HA -0.266 3.817 4.350 -0.445 0.000 0.193 154 E C 1.515 178.062 176.600 -0.088 0.000 0.994 154 E CA 1.842 58.182 56.400 -0.100 0.000 0.800 154 E CB 0.314 29.968 29.700 -0.076 0.000 0.752 154 E HN 0.732 nan 8.360 nan 0.000 0.447 155 E N 0.919 121.070 120.200 -0.081 0.000 2.110 155 E HA -0.257 3.826 4.350 -0.445 0.000 0.193 155 E C 1.676 178.236 176.600 -0.068 0.000 0.988 155 E CA 1.603 57.965 56.400 -0.064 0.000 0.804 155 E CB -0.683 28.985 29.700 -0.053 0.000 0.745 155 E HN 0.345 nan 8.360 nan 0.000 0.458 156 E N -0.192 119.955 120.200 -0.088 0.000 2.110 156 E HA -0.050 4.033 4.350 -0.445 0.000 0.193 156 E C 2.038 178.584 176.600 -0.089 0.000 0.988 156 E CA 0.874 57.222 56.400 -0.087 0.000 0.804 156 E CB -0.245 29.389 29.700 -0.110 0.000 0.745 156 E HN 0.524 nan 8.360 nan 0.000 0.458 157 L N -0.239 120.923 121.223 -0.101 0.000 2.046 157 L HA -0.163 3.910 4.340 -0.445 0.000 0.208 157 L C 2.154 178.981 176.870 -0.071 0.000 1.077 157 L CA 1.126 55.908 54.840 -0.096 0.000 0.747 157 L CB -0.212 41.788 42.059 -0.097 0.000 0.896 157 L HN 0.168 nan 8.230 nan 0.000 0.432 158 V N 0.205 120.083 119.914 -0.060 0.000 2.343 158 V HA -0.262 3.591 4.120 -0.445 0.000 0.247 158 V C 2.988 179.061 176.094 -0.035 0.000 1.051 158 V CA 2.162 64.436 62.300 -0.044 0.000 1.036 158 V CB -1.291 30.509 31.823 -0.040 0.000 0.654 158 V HN 0.640 nan 8.190 nan 0.000 0.451 159 E N 0.177 120.356 120.200 -0.036 0.000 2.077 159 E HA -0.337 3.746 4.350 -0.445 0.000 0.193 159 E C 1.795 178.383 176.600 -0.019 0.000 0.989 159 E CA 1.763 58.148 56.400 -0.024 0.000 0.800 159 E CB -0.762 28.921 29.700 -0.027 0.000 0.746 159 E HN 0.692 nan 8.360 nan 0.000 0.452 160 D N -0.377 120.002 120.400 -0.035 0.000 2.117 160 D HA -0.087 4.286 4.640 -0.445 0.000 0.197 160 D C 1.943 178.241 176.300 -0.003 0.000 0.987 160 D CA 1.132 55.112 54.000 -0.034 0.000 0.829 160 D CB -0.285 40.462 40.800 -0.088 0.000 0.961 160 D HN 0.352 nan 8.370 nan 0.000 0.460 161 L N 0.295 121.510 121.223 -0.013 0.000 2.046 161 L HA -0.134 3.939 4.340 -0.445 0.000 0.208 161 L C 2.108 178.982 176.870 0.006 0.000 1.077 161 L CA 1.259 56.098 54.840 -0.002 0.000 0.747 161 L CB -0.343 41.703 42.059 -0.022 0.000 0.896 161 L HN -0.091 nan 8.230 nan 0.000 0.432 162 V N -0.613 119.304 119.914 0.004 0.000 2.343 162 V HA -0.270 3.583 4.120 -0.445 0.000 0.247 162 V C 2.521 178.639 176.094 0.040 0.000 1.051 162 V CA 1.839 64.147 62.300 0.013 0.000 1.036 162 V CB -1.005 30.822 31.823 0.007 0.000 0.654 162 V HN 0.594 nan 8.190 nan 0.000 0.451 163 S N 0.427 116.157 115.700 0.049 0.000 2.368 163 S HA -0.138 4.065 4.470 -0.445 0.000 0.225 163 S C 1.929 176.605 174.600 0.128 0.000 1.030 163 S CA 1.670 59.916 58.200 0.076 0.000 0.999 163 S CB -0.473 62.767 63.200 0.067 0.000 0.844 163 S HN 0.524 nan 8.310 nan 0.000 0.459 164 I N 1.495 122.152 120.570 0.144 0.000 2.226 164 I HA -0.170 3.733 4.170 -0.445 0.000 0.245 164 I C 2.220 178.475 176.117 0.231 0.000 1.100 164 I CA 1.081 62.525 61.300 0.240 0.000 1.374 164 I CB -0.442 37.671 38.000 0.189 0.000 1.057 164 I HN 0.191 nan 8.210 nan 0.000 0.413 165 L N -0.280 120.989 121.223 0.076 0.000 2.083 165 L HA -0.197 3.876 4.340 -0.445 0.000 0.209 165 L C 2.536 179.498 176.870 0.154 0.000 1.083 165 L CA 0.993 55.865 54.840 0.054 0.000 0.752 165 L CB -0.526 41.532 42.059 -0.002 0.000 0.899 165 L HN 0.074 nan 8.230 nan 0.000 0.433 166 V N -1.087 118.909 119.914 0.138 0.000 2.343 166 V HA -0.310 3.543 4.120 -0.445 0.000 0.247 166 V C 2.684 178.884 176.094 0.176 0.000 1.051 166 V CA 2.031 64.416 62.300 0.141 0.000 1.036 166 V CB -0.530 31.354 31.823 0.102 0.000 0.654 166 V HN 0.559 nan 8.190 nan 0.000 0.451 167 S N -0.328 115.492 115.700 0.199 0.000 2.356 167 S HA -0.191 4.012 4.470 -0.445 0.000 0.223 167 S C 1.945 176.642 174.600 0.162 0.000 1.032 167 S CA 1.637 59.932 58.200 0.158 0.000 1.005 167 S CB -0.537 62.744 63.200 0.136 0.000 0.867 167 S HN 0.505 nan 8.310 nan 0.000 0.449 168 F N 2.402 122.391 119.950 0.065 0.000 2.216 168 F HA -0.104 4.156 4.527 -0.446 0.000 0.300 168 F C 2.904 178.771 175.800 0.111 0.000 1.085 168 F CA 1.337 59.379 58.000 0.069 0.000 1.326 168 F CB -0.363 38.672 39.000 0.059 0.000 1.027 168 F HN 0.343 nan 8.300 nan 0.000 0.497 169 S N -0.296 115.603 115.700 0.332 0.000 2.368 169 S HA -0.133 4.070 4.470 -0.445 0.000 0.225 169 S C 2.394 177.140 174.600 0.244 0.000 1.030 169 S CA 1.013 59.440 58.200 0.378 0.000 0.999 169 S CB -1.428 62.017 63.200 0.408 0.000 0.844 169 S HN 0.410 nan 8.310 nan 0.000 0.459 170 G N 1.714 110.604 108.800 0.150 0.000 2.418 170 G HA2 -0.164 3.529 3.960 -0.445 0.000 0.217 170 G HA3 -0.164 3.529 3.960 -0.445 0.000 0.217 170 G C 1.507 176.418 174.900 0.018 0.000 1.158 170 G CA 0.910 46.052 45.100 0.069 0.000 0.771 170 G HN 0.494 nan 8.290 nan 0.000 0.545 171 K N -0.285 120.121 120.400 0.010 0.000 2.097 171 K HA 0.155 4.208 4.320 -0.445 0.000 0.205 171 K C 2.505 179.104 176.600 -0.002 0.000 1.050 171 K CA 0.585 56.852 56.287 -0.034 0.000 0.938 171 K CB -0.235 32.209 32.500 -0.094 0.000 0.718 171 K HN 0.279 nan 8.250 nan 0.000 0.442 172 L N -0.566 120.699 121.223 0.071 0.000 2.027 172 L HA -0.199 3.874 4.340 -0.445 0.000 0.206 172 L C 2.299 179.221 176.870 0.087 0.000 1.074 172 L CA 1.122 56.032 54.840 0.115 0.000 0.745 172 L CB -0.525 41.679 42.059 0.243 0.000 0.898 172 L HN 0.267 nan 8.230 nan 0.000 0.433 173 Y N 1.250 121.416 120.300 -0.223 0.000 2.224 173 Y HA -0.141 4.142 4.550 -0.445 0.000 0.289 173 Y C 2.275 178.055 175.900 -0.201 0.000 1.146 173 Y CA 1.112 58.977 58.100 -0.392 0.000 1.182 173 Y CB -0.906 37.139 38.460 -0.692 0.000 0.983 173 Y HN 0.066 nan 8.280 nan 0.000 0.524 174 G N 0.561 109.235 108.800 -0.210 0.000 2.432 174 G HA2 -0.226 3.468 3.960 -0.445 0.000 0.219 174 G HA3 -0.226 3.468 3.960 -0.445 0.000 0.219 174 G C 1.504 176.284 174.900 -0.200 0.000 1.135 174 G CA 1.104 46.037 45.100 -0.279 0.000 0.767 174 G HN 0.517 nan 8.290 nan 0.000 0.550 175 M N -0.752 118.784 119.600 -0.106 0.000 2.453 175 M HA 0.388 4.601 4.480 -0.445 0.000 0.239 175 M C 0.448 176.730 176.300 -0.030 0.000 1.151 175 M CA -0.042 55.220 55.300 -0.063 0.000 0.989 175 M CB 0.202 32.783 32.600 -0.031 0.000 1.548 175 M HN -0.020 nan 8.290 nan 0.000 0.479 176 R N 0.702 121.186 120.500 -0.026 0.000 3.525 176 R HA -0.114 3.959 4.340 -0.445 0.000 0.276 176 R C 0.027 176.376 176.300 0.081 0.000 1.116 176 R CA 0.902 57.032 56.100 0.049 0.000 0.745 176 R CB -2.940 27.367 30.300 0.012 0.000 1.185 176 R HN 0.696 nan 8.270 nan 0.000 0.454 177 S N -0.639 115.121 115.700 0.099 0.000 2.568 177 S HA 0.224 4.427 4.470 -0.445 0.000 0.282 177 S C 2.048 176.721 174.600 0.122 0.000 1.338 177 S CA 0.773 59.034 58.200 0.102 0.000 1.045 177 S CB 0.802 64.072 63.200 0.116 0.000 0.873 177 S HN 0.562 nan 8.310 nan 0.000 0.516 178 H N 3.442 122.566 119.070 0.090 0.000 2.489 178 H HA 0.124 4.413 4.556 -0.445 0.000 0.293 178 H C 1.776 177.157 175.328 0.087 0.000 1.066 178 H CA 1.840 57.935 56.048 0.079 0.000 1.305 178 H CB -0.227 29.567 29.762 0.053 0.000 1.386 178 H HN 0.669 nan 8.280 nan 0.000 0.551 179 K N -0.609 119.852 120.400 0.101 0.000 2.367 179 K HA 0.011 4.064 4.320 -0.445 0.000 0.194 179 K C 1.636 178.296 176.600 0.101 0.000 1.027 179 K CA 0.344 56.681 56.287 0.084 0.000 1.075 179 K CB 0.047 32.589 32.500 0.069 0.000 0.845 179 K HN 0.713 nan 8.250 nan 0.000 0.529 180 Y N 2.444 122.767 120.300 0.039 0.000 2.315 180 Y HA -0.210 4.073 4.550 -0.445 0.000 0.288 180 Y C 1.798 177.698 175.900 -0.000 0.000 1.154 180 Y CA 1.506 59.627 58.100 0.034 0.000 1.229 180 Y CB -0.020 38.468 38.460 0.046 0.000 0.980 180 Y HN 0.094 nan 8.280 nan 0.000 0.540 181 E N 0.317 120.375 120.200 -0.237 0.000 2.058 181 E HA -0.227 3.856 4.350 -0.445 0.000 0.194 181 E C 2.040 178.415 176.600 -0.376 0.000 0.997 181 E CA 1.850 58.022 56.400 -0.379 0.000 0.801 181 E CB -0.031 29.590 29.700 -0.132 0.000 0.746 181 E HN 0.545 nan 8.360 nan 0.000 0.450 182 K N -0.023 120.249 120.400 -0.213 0.000 2.097 182 K HA -0.117 3.936 4.320 -0.445 0.000 0.206 182 K C 2.093 178.594 176.600 -0.166 0.000 1.049 182 K CA 1.141 57.339 56.287 -0.149 0.000 0.933 182 K CB -0.051 32.401 32.500 -0.081 0.000 0.717 182 K HN 0.008 nan 8.250 nan 0.000 0.442 183 V N 1.970 121.770 119.914 -0.190 0.000 2.343 183 V HA -0.294 3.559 4.120 -0.445 0.000 0.247 183 V C 2.769 178.770 176.094 -0.155 0.000 1.051 183 V CA 2.467 64.691 62.300 -0.126 0.000 1.036 183 V CB -0.870 30.938 31.823 -0.026 0.000 0.654 183 V HN 0.486 nan 8.190 nan 0.000 0.451 184 K N -0.058 120.157 120.400 -0.309 0.000 2.147 184 K HA -0.204 3.849 4.320 -0.445 0.000 0.205 184 K C 2.176 178.694 176.600 -0.137 0.000 1.049 184 K CA 1.726 57.882 56.287 -0.218 0.000 0.936 184 K CB -0.539 31.758 32.500 -0.337 0.000 0.722 184 K HN 0.379 nan 8.250 nan 0.000 0.446 185 K N -0.003 120.306 120.400 -0.152 0.000 2.057 185 K HA -0.072 3.981 4.320 -0.445 0.000 0.207 185 K C 2.259 178.817 176.600 -0.071 0.000 1.049 185 K CA 1.330 57.557 56.287 -0.100 0.000 0.931 185 K CB -0.814 31.627 32.500 -0.099 0.000 0.714 185 K HN 0.483 nan 8.250 nan 0.000 0.440 186 C N 0.586 119.843 119.300 -0.071 0.000 2.425 186 C HA -0.085 4.108 4.460 -0.445 0.000 0.277 186 C C 2.704 177.669 174.990 -0.042 0.000 1.280 186 C CA 0.726 59.712 59.018 -0.054 0.000 1.744 186 C CB -0.701 27.006 27.740 -0.055 0.000 1.989 186 C HN 0.258 nan 8.230 nan 0.000 0.491 187 V N 2.095 121.986 119.914 -0.038 0.000 2.295 187 V HA -0.201 3.652 4.120 -0.445 0.000 0.246 187 V C 2.562 178.643 176.094 -0.021 0.000 1.049 187 V CA 2.342 64.630 62.300 -0.021 0.000 1.024 187 V CB -0.931 30.888 31.823 -0.007 0.000 0.648 187 V HN 0.628 nan 8.190 nan 0.000 0.447 188 E N -0.044 120.141 120.200 -0.026 0.000 2.110 188 E HA -0.262 3.821 4.350 -0.445 0.000 0.193 188 E C 2.033 178.619 176.600 -0.024 0.000 0.988 188 E CA 1.216 57.602 56.400 -0.023 0.000 0.804 188 E CB -0.412 29.270 29.700 -0.029 0.000 0.745 188 E HN 0.544 nan 8.360 nan 0.000 0.458 189 E N 0.754 120.936 120.200 -0.030 0.000 2.077 189 E HA -0.129 3.954 4.350 -0.445 0.000 0.193 189 E C 2.118 178.703 176.600 -0.025 0.000 0.989 189 E CA 0.759 57.142 56.400 -0.029 0.000 0.800 189 E CB -0.052 29.628 29.700 -0.033 0.000 0.746 189 E HN 0.202 nan 8.360 nan 0.000 0.452 190 L N 0.783 121.990 121.223 -0.025 0.000 2.217 190 L HA -0.096 3.977 4.340 -0.445 0.000 0.211 190 L C 2.149 179.008 176.870 -0.020 0.000 1.107 190 L CA 1.230 56.056 54.840 -0.023 0.000 0.783 190 L CB -0.308 41.737 42.059 -0.024 0.000 0.919 190 L HN -0.039 nan 8.230 nan 0.000 0.442 191 K N -0.210 120.181 120.400 -0.016 0.000 2.026 191 K HA -0.094 3.959 4.320 -0.445 0.000 0.208 191 K C 0.809 177.400 176.600 -0.015 0.000 1.048 191 K CA 0.538 56.817 56.287 -0.013 0.000 0.929 191 K CB -0.387 32.107 32.500 -0.010 0.000 0.713 191 K HN 0.413 nan 8.250 nan 0.000 0.439 192 N N 0.000 118.691 118.700 -0.015 0.000 1.763 192 N HA 0.000 4.473 4.740 -0.445 0.000 0.220 192 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 192 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667