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 2g8w_1_A DATA FIRST_RESID 60 DATA SEQUENCE KEEIIWESLS VDVGSQGNPG IVEYKGVDTK TGEVLFEREP IPIGTNNMGE DATA SEQUENCE FLAIVHGLRY LKERNSRKPI YSDSQTAIKW VKDKKAKSTL VRNEETALIW DATA SEQUENCE KLVDEAEEWL NTHTYETPIL KWQTDKWGAI KADY 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 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K C 0.000 176.668 176.600 0.113 0.000 0.988 60 K CA 0.000 56.326 56.287 0.066 0.000 0.838 60 K CB 0.000 32.534 32.500 0.057 0.000 1.064 61 E N 1.425 121.697 120.200 0.120 0.000 2.497 61 E HA -0.220 4.149 4.350 0.033 0.000 0.223 61 E C -0.688 176.022 176.600 0.184 0.000 1.892 61 E CA 1.200 57.717 56.400 0.194 0.000 0.805 61 E CB -0.172 29.704 29.700 0.293 0.000 0.957 61 E HN 0.417 nan 8.360 nan 0.000 0.326 62 E N 1.432 121.663 120.200 0.051 0.000 2.349 62 E HA 0.326 4.695 4.350 0.033 0.000 0.265 62 E C 0.676 177.105 176.600 -0.284 0.000 1.064 62 E CA -0.583 55.780 56.400 -0.063 0.000 0.886 62 E CB 0.838 30.532 29.700 -0.011 0.000 1.036 62 E HN 0.327 nan 8.360 nan 0.000 0.413 63 I N 2.861 123.064 120.570 -0.611 0.000 2.471 63 I HA 0.058 4.248 4.170 0.033 0.000 0.286 63 I C 0.076 175.821 176.117 -0.620 0.000 1.079 63 I CA -0.042 60.636 61.300 -1.036 0.000 1.398 63 I CB 0.388 37.390 38.000 -1.663 0.000 1.403 63 I HN 0.313 nan 8.210 nan 0.000 0.530 64 I N 6.454 126.874 120.570 -0.251 0.000 2.278 64 I HA 0.018 4.207 4.170 0.033 0.000 0.296 64 I C 0.234 176.316 176.117 -0.057 0.000 1.121 64 I CA -0.090 61.178 61.300 -0.054 0.000 1.267 64 I CB 0.171 38.193 38.000 0.036 0.000 1.447 64 I HN 0.726 nan 8.210 nan 0.000 0.509 65 W N 2.810 124.153 121.300 0.071 0.000 2.421 65 W HA -0.122 4.558 4.660 0.034 0.000 0.270 65 W C 1.450 178.010 176.519 0.068 0.000 1.233 65 W CA 0.132 57.513 57.345 0.061 0.000 1.226 65 W CB -0.043 29.423 29.460 0.010 0.000 1.121 65 W HN 0.453 nan 8.180 nan 0.000 0.579 66 E N 1.730 122.068 120.200 0.229 0.000 1.852 66 E HA 0.175 4.545 4.350 0.033 0.000 0.276 66 E C -0.125 176.541 176.600 0.109 0.000 1.163 66 E CA -0.090 56.401 56.400 0.151 0.000 1.117 66 E CB -0.335 29.434 29.700 0.114 0.000 1.124 66 E HN 0.027 nan 8.360 nan 0.000 0.458 67 S N 2.386 118.158 115.700 0.120 0.000 2.672 67 S HA 0.493 4.983 4.470 0.033 0.000 0.271 67 S C -1.340 173.311 174.600 0.086 0.000 1.171 67 S CA -1.136 57.114 58.200 0.084 0.000 0.817 67 S CB 1.153 64.400 63.200 0.077 0.000 1.150 67 S HN 0.242 nan 8.310 nan 0.000 0.478 68 L N 1.076 122.335 121.223 0.059 0.000 2.329 68 L HA 0.861 5.221 4.340 0.033 0.000 0.279 68 L C -0.877 176.002 176.870 0.014 0.000 1.014 68 L CA 0.084 54.938 54.840 0.024 0.000 0.814 68 L CB 1.949 44.036 42.059 0.048 0.000 1.257 68 L HN 0.832 nan 8.230 nan 0.000 0.424 69 S N 3.610 119.266 115.700 -0.073 0.000 2.500 69 S HA 0.837 5.326 4.470 0.033 0.000 0.301 69 S C -0.792 173.702 174.600 -0.177 0.000 1.092 69 S CA -0.519 57.615 58.200 -0.110 0.000 1.030 69 S CB 1.724 64.762 63.200 -0.271 0.000 1.031 69 S HN 0.709 nan 8.310 nan 0.000 0.483 70 V N -0.010 119.835 119.914 -0.115 0.000 3.074 70 V HA 0.971 5.111 4.120 0.033 0.000 0.314 70 V C -1.163 174.896 176.094 -0.058 0.000 1.117 70 V CA -0.763 61.475 62.300 -0.103 0.000 1.014 70 V CB 2.153 33.967 31.823 -0.014 0.000 1.057 70 V HN 0.767 nan 8.190 nan 0.000 0.438 71 D N -0.260 120.150 120.400 0.016 0.000 2.653 71 D HA 0.531 5.191 4.640 0.033 0.000 0.258 71 D C -1.639 174.796 176.300 0.225 0.000 1.252 71 D CA -0.157 53.891 54.000 0.080 0.000 0.777 71 D CB 2.450 43.278 40.800 0.046 0.000 1.339 71 D HN 0.774 nan 8.370 nan 0.000 0.422 72 V N 0.473 120.481 119.914 0.156 0.000 2.834 72 V HA 0.977 5.117 4.120 0.033 0.000 0.313 72 V C -0.034 176.005 176.094 -0.092 0.000 1.060 72 V CA 0.235 62.591 62.300 0.093 0.000 0.989 72 V CB 1.520 33.364 31.823 0.035 0.000 1.041 72 V HN 0.661 nan 8.190 nan 0.000 0.459 73 G N 2.776 111.279 108.800 -0.496 0.000 2.662 73 G HA2 0.682 4.662 3.960 0.033 0.000 0.302 73 G HA3 0.682 4.662 3.960 0.033 0.000 0.302 73 G C -0.902 173.732 174.900 -0.443 0.000 1.389 73 G CA 0.132 44.743 45.100 -0.815 0.000 0.998 73 G HN 1.364 nan 8.290 nan 0.000 0.502 74 S N 0.414 115.959 115.700 -0.258 0.000 2.651 74 S HA 0.692 5.182 4.470 0.033 0.000 0.279 74 S C -1.016 173.519 174.600 -0.108 0.000 1.148 74 S CA -0.789 57.316 58.200 -0.158 0.000 0.837 74 S CB 2.311 65.452 63.200 -0.098 0.000 1.138 74 S HN 0.719 nan 8.310 nan 0.000 0.478 75 Q N 0.758 120.512 119.800 -0.077 0.000 2.558 75 Q HA 0.521 4.881 4.340 0.033 0.000 0.252 75 Q C -0.125 175.854 176.000 -0.036 0.000 1.015 75 Q CA 0.136 55.909 55.803 -0.050 0.000 0.720 75 Q CB 0.408 29.119 28.738 -0.044 0.000 1.215 75 Q HN 1.753 nan 8.270 nan 0.000 0.500 76 G N 2.748 111.531 108.800 -0.029 0.000 2.663 76 G HA2 -0.198 3.781 3.960 0.033 0.000 0.686 76 G HA3 -0.198 3.781 3.960 0.033 0.000 0.686 76 G C -1.222 173.666 174.900 -0.020 0.000 1.246 76 G CA -0.538 44.551 45.100 -0.019 0.000 0.795 76 G HN 0.639 nan 8.290 nan 0.000 0.627 77 N N 0.936 119.629 118.700 -0.011 0.000 2.629 77 N HA 0.562 5.321 4.740 0.033 0.000 0.277 77 N C -1.694 173.817 175.510 0.002 0.000 1.188 77 N CA -0.757 52.288 53.050 -0.008 0.000 0.835 77 N CB 1.594 40.075 38.487 -0.011 0.000 1.420 77 N HN 0.710 nan 8.380 nan 0.000 0.542 78 P HA 0.641 nan 4.420 nan 0.000 0.274 78 P C 0.095 177.393 177.300 -0.003 0.000 1.237 78 P CA -0.150 62.952 63.100 0.002 0.000 0.793 78 P CB 1.351 33.058 31.700 0.013 0.000 0.977 79 G N -0.074 108.720 108.800 -0.011 0.000 2.393 79 G HA2 0.304 4.284 3.960 0.033 0.000 0.264 79 G HA3 0.304 4.284 3.960 0.033 0.000 0.264 79 G C -1.139 173.747 174.900 -0.024 0.000 1.221 79 G CA -0.930 44.161 45.100 -0.015 0.000 0.912 79 G HN 0.504 nan 8.290 nan 0.000 0.483 80 I N 1.401 121.952 120.570 -0.032 0.000 2.556 80 I HA 0.387 4.577 4.170 0.033 0.000 0.284 80 I C 0.487 176.565 176.117 -0.066 0.000 1.114 80 I CA -0.268 61.006 61.300 -0.043 0.000 1.418 80 I CB 0.879 38.852 38.000 -0.046 0.000 1.394 80 I HN 0.455 nan 8.210 nan 0.000 0.552 81 V N 3.479 123.355 119.914 -0.063 0.000 2.876 81 V HA 0.803 4.943 4.120 0.033 0.000 0.312 81 V C -0.700 175.341 176.094 -0.089 0.000 1.085 81 V CA -0.546 61.708 62.300 -0.078 0.000 0.945 81 V CB 1.878 33.684 31.823 -0.029 0.000 1.017 81 V HN 0.927 nan 8.190 nan 0.000 0.428 82 E N 3.422 123.537 120.200 -0.142 0.000 2.449 82 E HA 0.757 5.126 4.350 0.033 0.000 0.278 82 E C -1.872 174.690 176.600 -0.063 0.000 0.992 82 E CA -0.969 55.333 56.400 -0.163 0.000 0.807 82 E CB 2.661 32.240 29.700 -0.201 0.000 1.350 82 E HN 1.150 nan 8.360 nan 0.000 0.462 83 Y N -1.162 119.150 120.300 0.020 0.000 2.638 83 Y HA 0.719 5.290 4.550 0.034 0.000 0.335 83 Y C -1.505 174.504 175.900 0.182 0.000 1.155 83 Y CA -1.088 57.091 58.100 0.132 0.000 1.046 83 Y CB 1.464 39.968 38.460 0.072 0.000 1.303 83 Y HN 0.896 nan 8.280 nan 0.000 0.460 84 K N 0.511 121.134 120.400 0.371 0.000 2.579 84 K HA 0.846 5.186 4.320 0.033 0.000 0.284 84 K C -1.413 174.945 176.600 -0.405 0.000 0.990 84 K CA -1.042 55.223 56.287 -0.037 0.000 0.880 84 K CB 2.184 34.573 32.500 -0.184 0.000 1.488 84 K HN 1.266 nan 8.250 nan 0.000 0.425 85 G N 0.691 108.766 108.800 -1.209 0.000 2.566 85 G HA2 0.615 4.595 3.960 0.033 0.000 0.311 85 G HA3 0.615 4.595 3.960 0.033 0.000 0.311 85 G C -0.891 173.513 174.900 -0.828 0.000 1.322 85 G CA -0.670 43.708 45.100 -1.203 0.000 0.969 85 G HN 0.764 nan 8.290 nan 0.000 0.490 86 V N -0.820 118.805 119.914 -0.482 0.000 3.141 86 V HA 0.691 4.830 4.120 0.033 0.000 0.312 86 V C -0.696 175.277 176.094 -0.202 0.000 1.157 86 V CA -1.283 60.822 62.300 -0.325 0.000 1.041 86 V CB 2.197 33.858 31.823 -0.269 0.000 1.071 86 V HN 0.635 nan 8.190 nan 0.000 0.441 87 D N 1.232 121.559 120.400 -0.121 0.000 2.343 87 D HA 0.159 4.819 4.640 0.033 0.000 0.255 87 D C 1.102 177.394 176.300 -0.012 0.000 1.187 87 D CA 0.371 54.351 54.000 -0.033 0.000 0.875 87 D CB 1.901 42.703 40.800 0.003 0.000 1.136 87 D HN 0.749 nan 8.370 nan 0.000 0.469 88 T N 3.873 118.441 114.554 0.023 0.000 2.737 88 T HA -0.203 4.167 4.350 0.033 0.000 0.269 88 T C 1.721 176.573 174.700 0.252 0.000 1.040 88 T CA 1.224 63.352 62.100 0.046 0.000 1.142 88 T CB 0.121 69.023 68.868 0.056 0.000 0.861 88 T HN 0.484 nan 8.240 nan 0.000 0.456 89 K N 0.327 120.899 120.400 0.287 0.000 2.031 89 K HA -0.092 4.248 4.320 0.033 0.000 0.205 89 K C 2.612 179.265 176.600 0.087 0.000 1.049 89 K CA 1.656 58.113 56.287 0.283 0.000 0.939 89 K CB -0.079 32.533 32.500 0.188 0.000 0.717 89 K HN 0.493 nan 8.250 nan 0.000 0.438 90 T N -4.173 110.408 114.554 0.044 0.000 3.033 90 T HA 0.208 4.578 4.350 0.033 0.000 0.248 90 T C 1.428 176.115 174.700 -0.022 0.000 1.040 90 T CA 0.816 62.914 62.100 -0.004 0.000 1.133 90 T CB 0.507 69.369 68.868 -0.010 0.000 0.895 90 T HN 0.393 nan 8.240 nan 0.000 0.465 91 G N 1.176 109.956 108.800 -0.034 0.000 2.195 91 G HA2 -0.232 3.748 3.960 0.033 0.000 0.224 91 G HA3 -0.232 3.748 3.960 0.033 0.000 0.224 91 G C -0.128 174.712 174.900 -0.101 0.000 0.990 91 G CA 0.144 45.198 45.100 -0.077 0.000 0.639 91 G HN 0.824 nan 8.290 nan 0.000 0.514 92 E N 0.877 121.031 120.200 -0.076 0.000 2.529 92 E HA 0.258 4.628 4.350 0.033 0.000 0.259 92 E C 0.438 176.961 176.600 -0.128 0.000 0.966 92 E CA -0.030 56.322 56.400 -0.080 0.000 0.937 92 E CB 0.494 30.167 29.700 -0.044 0.000 0.923 92 E HN 0.185 nan 8.360 nan 0.000 0.468 93 V N 6.916 126.744 119.914 -0.143 0.000 2.427 93 V HA -0.043 4.096 4.120 0.033 0.000 0.268 93 V C 0.958 176.941 176.094 -0.184 0.000 1.046 93 V CA -0.134 62.041 62.300 -0.208 0.000 0.970 93 V CB 0.965 32.673 31.823 -0.191 0.000 1.001 93 V HN 0.666 nan 8.190 nan 0.000 0.476 94 L N 6.081 127.127 121.223 -0.295 0.000 2.416 94 L HA 0.366 4.725 4.340 0.033 0.000 0.216 94 L C 0.177 176.970 176.870 -0.128 0.000 1.098 94 L CA 0.958 55.662 54.840 -0.225 0.000 0.840 94 L CB -0.491 41.345 42.059 -0.373 0.000 0.981 94 L HN 0.763 nan 8.230 nan 0.000 0.462 95 F N -2.787 117.028 119.950 -0.225 0.000 2.708 95 F HA 0.661 5.204 4.527 0.028 0.000 0.309 95 F C -0.887 174.808 175.800 -0.175 0.000 1.120 95 F CA -1.628 56.269 58.000 -0.172 0.000 0.978 95 F CB 1.113 40.017 39.000 -0.161 0.000 1.283 95 F HN -0.125 nan 8.300 nan 0.000 0.439 96 E N 2.094 122.349 120.200 0.092 0.000 2.291 96 E HA 0.483 4.853 4.350 0.033 0.000 0.276 96 E C -1.604 174.892 176.600 -0.173 0.000 0.896 96 E CA -0.967 55.404 56.400 -0.048 0.000 0.774 96 E CB 1.797 31.455 29.700 -0.070 0.000 1.227 96 E HN 0.799 nan 8.360 nan 0.000 0.413 97 R N 2.932 123.168 120.500 -0.441 0.000 2.357 97 R HA 0.174 4.533 4.340 0.033 0.000 0.296 97 R C -0.456 175.644 176.300 -0.333 0.000 1.052 97 R CA -0.242 55.503 56.100 -0.592 0.000 0.988 97 R CB 0.896 30.365 30.300 -1.385 0.000 1.025 97 R HN 0.582 nan 8.270 nan 0.000 0.469 98 E N 4.827 124.895 120.200 -0.220 0.000 2.452 98 E HA 0.061 4.431 4.350 0.033 0.000 0.261 98 E C -1.952 174.569 176.600 -0.131 0.000 0.987 98 E CA -1.579 54.743 56.400 -0.130 0.000 0.926 98 E CB 0.503 30.151 29.700 -0.087 0.000 0.934 98 E HN 0.460 nan 8.360 nan 0.000 0.452 99 P HA -0.025 nan 4.420 nan 0.000 0.266 99 P C -0.963 176.301 177.300 -0.061 0.000 1.195 99 P CA 0.320 63.368 63.100 -0.086 0.000 0.768 99 P CB 0.392 32.051 31.700 -0.068 0.000 0.838 100 I N 6.328 126.868 120.570 -0.050 0.000 2.377 100 I HA 0.262 4.452 4.170 0.033 0.000 0.293 100 I C -1.427 174.678 176.117 -0.019 0.000 0.987 100 I CA -2.330 58.956 61.300 -0.023 0.000 1.185 100 I CB 1.184 39.181 38.000 -0.006 0.000 1.341 100 I HN 0.319 nan 8.210 nan 0.000 0.455 101 P HA -0.169 nan 4.420 nan 0.000 0.216 101 P C -0.126 177.172 177.300 -0.004 0.000 1.167 101 P CA 1.494 64.591 63.100 -0.005 0.000 0.914 101 P CB 0.132 31.836 31.700 0.006 0.000 0.793 102 I N -3.932 116.640 120.570 0.003 0.000 2.607 102 I HA 0.806 4.996 4.170 0.033 0.000 0.290 102 I C -0.598 175.515 176.117 -0.007 0.000 1.129 102 I CA -0.714 60.587 61.300 0.002 0.000 1.042 102 I CB 1.984 39.995 38.000 0.017 0.000 1.242 102 I HN 0.030 nan 8.210 nan 0.000 0.421 103 G N 3.267 112.055 108.800 -0.019 0.000 2.559 103 G HA2 0.603 4.583 3.960 0.033 0.000 0.291 103 G HA3 0.603 4.583 3.960 0.033 0.000 0.291 103 G C -1.102 173.777 174.900 -0.035 0.000 1.424 103 G CA -0.157 44.916 45.100 -0.045 0.000 0.786 103 G HN 0.904 nan 8.290 nan 0.000 0.485 104 T N -1.584 112.944 114.554 -0.044 0.000 2.944 104 T HA 0.380 4.749 4.350 0.033 0.000 0.284 104 T C 1.597 176.293 174.700 -0.006 0.000 1.010 104 T CA 0.144 62.234 62.100 -0.015 0.000 1.025 104 T CB 1.595 70.465 68.868 0.004 0.000 1.079 104 T HN 0.687 nan 8.240 nan 0.000 0.516 105 N N 2.415 121.109 118.700 -0.011 0.000 2.043 105 N HA -0.210 4.550 4.740 0.033 0.000 0.193 105 N C 1.168 176.668 175.510 -0.017 0.000 1.037 105 N CA 1.608 54.646 53.050 -0.019 0.000 0.851 105 N CB -1.155 37.315 38.487 -0.029 0.000 1.027 105 N HN 0.624 nan 8.380 nan 0.000 0.422 106 N N 0.762 119.440 118.700 -0.037 0.000 2.166 106 N HA -0.056 4.704 4.740 0.033 0.000 0.186 106 N C 1.858 177.415 175.510 0.078 0.000 1.019 106 N CA 1.080 54.063 53.050 -0.111 0.000 0.856 106 N CB -0.301 38.016 38.487 -0.284 0.000 0.993 106 N HN 0.419 nan 8.380 nan 0.000 0.426 107 M N 0.021 119.723 119.600 0.171 0.000 2.175 107 M HA -0.035 4.465 4.480 0.033 0.000 0.264 107 M C 2.231 178.644 176.300 0.188 0.000 1.063 107 M CA 1.437 56.866 55.300 0.216 0.000 1.119 107 M CB -0.426 32.161 32.600 -0.022 0.000 1.377 107 M HN 0.153 nan 8.290 nan 0.000 0.415 108 G N 0.006 108.866 108.800 0.100 0.000 2.402 108 G HA2 -0.163 3.817 3.960 0.033 0.000 0.216 108 G HA3 -0.163 3.817 3.960 0.033 0.000 0.216 108 G C 1.424 176.342 174.900 0.030 0.000 1.162 108 G CA 0.488 45.644 45.100 0.094 0.000 0.777 108 G HN 0.364 nan 8.290 nan 0.000 0.539 109 E N 0.079 120.298 120.200 0.031 0.000 2.077 109 E HA -0.130 4.240 4.350 0.033 0.000 0.193 109 E C 2.096 178.695 176.600 -0.001 0.000 0.989 109 E CA 0.697 57.094 56.400 -0.006 0.000 0.800 109 E CB -0.344 29.337 29.700 -0.032 0.000 0.746 109 E HN 0.488 nan 8.360 nan 0.000 0.452 110 F N 1.699 121.623 119.950 -0.043 0.000 2.102 110 F HA -0.151 4.397 4.527 0.035 0.000 0.298 110 F C 2.187 177.946 175.800 -0.067 0.000 1.105 110 F CA 1.195 59.219 58.000 0.039 0.000 1.239 110 F CB -0.332 38.843 39.000 0.292 0.000 0.991 110 F HN -0.110 nan 8.300 nan 0.000 0.474 111 L N 0.001 121.111 121.223 -0.187 0.000 2.131 111 L HA -0.194 4.165 4.340 0.033 0.000 0.210 111 L C 2.787 179.157 176.870 -0.834 0.000 1.092 111 L CA 1.050 55.621 54.840 -0.449 0.000 0.759 111 L CB -1.257 40.672 42.059 -0.216 0.000 0.903 111 L HN 0.292 nan 8.230 nan 0.000 0.435 112 A N 0.465 122.757 122.820 -0.880 0.000 1.902 112 A HA -0.174 4.166 4.320 0.033 0.000 0.217 112 A C 2.207 179.605 177.584 -0.309 0.000 1.181 112 A CA 1.518 53.107 52.037 -0.746 0.000 0.623 112 A CB -0.561 18.247 19.000 -0.320 0.000 0.818 112 A HN 0.345 nan 8.150 nan 0.000 0.443 113 I N -0.500 119.894 120.570 -0.293 0.000 2.202 113 I HA -0.187 4.003 4.170 0.033 0.000 0.242 113 I C 2.327 178.256 176.117 -0.313 0.000 1.091 113 I CA 1.063 62.233 61.300 -0.217 0.000 1.368 113 I CB -0.396 37.498 38.000 -0.177 0.000 1.058 113 I HN 0.137 nan 8.210 nan 0.000 0.410 114 V N 0.536 120.160 119.914 -0.482 0.000 2.392 114 V HA -0.332 3.808 4.120 0.033 0.000 0.249 114 V C 2.535 178.286 176.094 -0.571 0.000 1.059 114 V CA 2.057 64.043 62.300 -0.522 0.000 1.051 114 V CB -1.023 30.442 31.823 -0.597 0.000 0.658 114 V HN 0.518 nan 8.190 nan 0.000 0.455 115 H N 0.624 119.349 119.070 -0.575 0.000 2.357 115 H HA -0.090 4.486 4.556 0.034 0.000 0.301 115 H C 2.326 177.304 175.328 -0.584 0.000 1.082 115 H CA 1.769 57.446 56.048 -0.617 0.000 1.342 115 H CB -0.257 29.164 29.762 -0.568 0.000 1.389 115 H HN 0.431 nan 8.280 nan 0.000 0.511 116 G N 1.259 109.946 108.800 -0.189 0.000 2.440 116 G HA2 -0.223 3.757 3.960 0.033 0.000 0.218 116 G HA3 -0.223 3.757 3.960 0.033 0.000 0.218 116 G C 1.775 176.622 174.900 -0.088 0.000 1.154 116 G CA 0.588 45.722 45.100 0.056 0.000 0.767 116 G HN 0.289 nan 8.290 nan 0.000 0.552 117 L N 0.617 121.677 121.223 -0.272 0.000 2.042 117 L HA -0.012 4.348 4.340 0.033 0.000 0.210 117 L C 2.978 179.632 176.870 -0.360 0.000 1.076 117 L CA 1.506 56.148 54.840 -0.329 0.000 0.749 117 L CB -0.692 41.072 42.059 -0.492 0.000 0.893 117 L HN 0.218 nan 8.230 nan 0.000 0.432 118 R N -2.521 117.553 120.500 -0.709 0.000 2.090 118 R HA -0.189 4.171 4.340 0.033 0.000 0.228 118 R C 2.239 178.318 176.300 -0.368 0.000 1.110 118 R CA 1.329 56.982 56.100 -0.746 0.000 0.973 118 R CB -0.604 28.967 30.300 -1.215 0.000 0.869 118 R HN 0.327 nan 8.270 nan 0.000 0.440 119 Y N 1.770 121.785 120.300 -0.475 0.000 2.145 119 Y HA -0.190 4.377 4.550 0.029 0.000 0.286 119 Y C 1.917 177.760 175.900 -0.094 0.000 1.145 119 Y CA 1.515 59.460 58.100 -0.258 0.000 1.148 119 Y CB -0.150 38.223 38.460 -0.145 0.000 0.981 119 Y HN -0.066 nan 8.280 nan 0.000 0.507 120 L N 0.130 121.391 121.223 0.063 0.000 2.056 120 L HA -0.191 4.169 4.340 0.033 0.000 0.207 120 L C 2.599 179.456 176.870 -0.023 0.000 1.078 120 L CA 1.674 56.531 54.840 0.029 0.000 0.749 120 L CB -0.584 41.534 42.059 0.098 0.000 0.901 120 L HN 0.156 nan 8.230 nan 0.000 0.433 121 K N 0.740 121.144 120.400 0.008 0.000 2.026 121 K HA -0.200 4.139 4.320 0.033 0.000 0.208 121 K C 1.830 178.441 176.600 0.018 0.000 1.048 121 K CA 1.548 57.877 56.287 0.070 0.000 0.929 121 K CB 0.020 32.640 32.500 0.200 0.000 0.713 121 K HN 0.299 nan 8.250 nan 0.000 0.439 122 E N -0.202 119.972 120.200 -0.042 0.000 2.409 122 E HA -0.130 4.239 4.350 0.033 0.000 0.198 122 E C 1.218 177.753 176.600 -0.107 0.000 1.024 122 E CA 0.598 56.960 56.400 -0.064 0.000 0.861 122 E CB 0.167 29.808 29.700 -0.099 0.000 0.788 122 E HN 0.225 nan 8.360 nan 0.000 0.521 123 R N 0.303 120.712 120.500 -0.152 0.000 2.468 123 R HA 0.108 4.468 4.340 0.033 0.000 0.280 123 R C -0.379 175.880 176.300 -0.069 0.000 0.963 123 R CA -0.141 55.870 56.100 -0.149 0.000 1.083 123 R CB 0.215 30.353 30.300 -0.271 0.000 1.200 123 R HN 0.061 nan 8.270 nan 0.000 0.541 124 N N 0.583 119.264 118.700 -0.032 0.000 2.714 124 N HA -0.201 4.559 4.740 0.033 0.000 0.252 124 N C -0.976 174.539 175.510 0.008 0.000 1.014 124 N CA 1.055 54.105 53.050 0.001 0.000 0.735 124 N CB -0.800 37.688 38.487 0.002 0.000 0.924 124 N HN 0.110 nan 8.380 nan 0.000 0.540 125 S N -0.740 114.967 115.700 0.011 0.000 2.472 125 S HA 0.507 4.997 4.470 0.033 0.000 0.303 125 S C 0.819 175.448 174.600 0.048 0.000 1.099 125 S CA -0.797 57.421 58.200 0.029 0.000 1.077 125 S CB 1.198 64.419 63.200 0.036 0.000 1.031 125 S HN 0.316 nan 8.310 nan 0.000 0.487 126 R N 2.118 122.646 120.500 0.048 0.000 2.427 126 R HA 0.203 4.563 4.340 0.033 0.000 0.262 126 R C -0.012 176.317 176.300 0.047 0.000 0.943 126 R CA -0.116 56.015 56.100 0.052 0.000 1.081 126 R CB 0.254 30.581 30.300 0.045 0.000 1.166 126 R HN 0.493 nan 8.270 nan 0.000 0.534 127 K N 2.417 122.847 120.400 0.050 0.000 2.436 127 K HA 0.060 4.400 4.320 0.033 0.000 0.275 127 K C -2.131 174.481 176.600 0.020 0.000 0.999 127 K CA -1.146 55.165 56.287 0.041 0.000 0.980 127 K CB 0.297 32.834 32.500 0.062 0.000 0.919 127 K HN -0.048 nan 8.250 nan 0.000 0.484 128 P HA 0.213 nan 4.420 nan 0.000 0.276 128 P C -0.584 176.652 177.300 -0.106 0.000 1.261 128 P CA -0.215 62.834 63.100 -0.085 0.000 0.800 128 P CB 0.808 32.402 31.700 -0.177 0.000 1.066 129 I N 0.617 121.113 120.570 -0.125 0.000 2.433 129 I HA 0.318 4.507 4.170 0.033 0.000 0.292 129 I C -0.255 175.793 176.117 -0.116 0.000 1.001 129 I CA -0.928 60.326 61.300 -0.077 0.000 1.119 129 I CB 1.350 39.334 38.000 -0.026 0.000 1.289 129 I HN 0.281 nan 8.210 nan 0.000 0.438 130 Y N 3.895 124.215 120.300 0.034 0.000 2.342 130 Y HA 0.481 5.061 4.550 0.050 0.000 0.334 130 Y C 0.442 176.370 175.900 0.046 0.000 1.067 130 Y CA -0.045 58.111 58.100 0.094 0.000 1.128 130 Y CB 1.970 40.518 38.460 0.146 0.000 1.200 130 Y HN 0.493 nan 8.280 nan 0.000 0.464 131 S N 1.204 117.083 115.700 0.298 0.000 2.540 131 S HA 0.230 4.720 4.470 0.033 0.000 0.275 131 S C -0.439 174.300 174.600 0.231 0.000 1.123 131 S CA -0.855 57.445 58.200 0.167 0.000 0.907 131 S CB 0.922 64.174 63.200 0.086 0.000 1.081 131 S HN 0.765 nan 8.310 nan 0.000 0.476 132 D N 1.606 122.109 120.400 0.172 0.000 2.349 132 D HA 0.154 4.814 4.640 0.033 0.000 0.214 132 D C 0.481 176.829 176.300 0.079 0.000 1.063 132 D CA -0.007 54.105 54.000 0.186 0.000 0.847 132 D CB 0.207 41.129 40.800 0.203 0.000 0.933 132 D HN 0.245 nan 8.370 nan 0.000 0.513 133 S N 0.444 116.168 115.700 0.039 0.000 2.400 133 S HA 0.063 4.553 4.470 0.033 0.000 0.295 133 S C 1.021 175.592 174.600 -0.048 0.000 1.113 133 S CA -0.586 57.597 58.200 -0.029 0.000 1.064 133 S CB 0.971 64.130 63.200 -0.068 0.000 0.990 133 S HN 0.270 nan 8.310 nan 0.000 0.502 134 Q N 3.659 123.423 119.800 -0.060 0.000 2.084 134 Q HA -0.129 4.231 4.340 0.033 0.000 0.202 134 Q C 1.508 177.432 176.000 -0.126 0.000 0.978 134 Q CA 2.192 57.959 55.803 -0.061 0.000 0.844 134 Q CB -0.342 28.363 28.738 -0.055 0.000 0.898 134 Q HN 0.827 nan 8.270 nan 0.000 0.426 135 T N 0.613 115.025 114.554 -0.236 0.000 2.674 135 T HA -0.150 4.220 4.350 0.033 0.000 0.265 135 T C 1.799 176.110 174.700 -0.649 0.000 1.039 135 T CA 1.449 63.255 62.100 -0.491 0.000 1.150 135 T CB -0.507 67.976 68.868 -0.641 0.000 0.864 135 T HN 0.495 nan 8.240 nan 0.000 0.427 136 A N 1.116 123.670 122.820 -0.443 0.000 1.908 136 A HA -0.062 4.278 4.320 0.033 0.000 0.218 136 A C 2.309 179.941 177.584 0.080 0.000 1.181 136 A CA 1.374 53.329 52.037 -0.137 0.000 0.627 136 A CB -0.910 18.078 19.000 -0.020 0.000 0.818 136 A HN 0.542 nan 8.150 nan 0.000 0.445 137 I N -0.576 120.006 120.570 0.020 0.000 2.208 137 I HA -0.302 3.888 4.170 0.033 0.000 0.245 137 I C 2.583 178.779 176.117 0.132 0.000 1.097 137 I CA 2.032 63.380 61.300 0.081 0.000 1.363 137 I CB -0.242 37.791 38.000 0.055 0.000 1.051 137 I HN 0.426 nan 8.210 nan 0.000 0.413 138 K N 0.263 120.719 120.400 0.093 0.000 2.062 138 K HA -0.194 4.146 4.320 0.033 0.000 0.205 138 K C 2.129 178.929 176.600 0.333 0.000 1.051 138 K CA 1.257 57.642 56.287 0.163 0.000 0.941 138 K CB -0.139 32.429 32.500 0.114 0.000 0.719 138 K HN 0.171 nan 8.250 nan 0.000 0.440 139 W N 0.959 122.344 121.300 0.141 0.000 2.338 139 W HA -0.155 4.522 4.660 0.030 0.000 0.304 139 W C 2.060 178.772 176.519 0.321 0.000 1.212 139 W CA 0.499 57.932 57.345 0.148 0.000 1.264 139 W CB -1.043 28.438 29.460 0.036 0.000 1.142 139 W HN -0.076 nan 8.180 nan 0.000 0.512 140 V N 0.517 120.800 119.914 0.615 0.000 2.358 140 V HA -0.287 3.853 4.120 0.033 0.000 0.246 140 V C 2.422 178.727 176.094 0.351 0.000 1.047 140 V CA 2.196 64.774 62.300 0.463 0.000 1.035 140 V CB -0.887 31.084 31.823 0.247 0.000 0.658 140 V HN 0.124 nan 8.190 nan 0.000 0.452 141 K N 0.099 120.669 120.400 0.284 0.000 2.074 141 K HA -0.247 4.092 4.320 0.033 0.000 0.209 141 K C 1.567 178.285 176.600 0.197 0.000 1.048 141 K CA 2.080 58.497 56.287 0.217 0.000 0.926 141 K CB -0.182 32.419 32.500 0.168 0.000 0.713 141 K HN 0.484 nan 8.250 nan 0.000 0.444 142 D N 0.311 120.840 120.400 0.215 0.000 2.348 142 D HA -0.018 4.642 4.640 0.033 0.000 0.211 142 D C -0.089 176.308 176.300 0.163 0.000 0.998 142 D CA 0.397 54.495 54.000 0.163 0.000 0.873 142 D CB 0.300 41.188 40.800 0.148 0.000 0.925 142 D HN 0.200 nan 8.370 nan 0.000 0.524 143 K N -0.412 120.131 120.400 0.238 0.000 3.192 143 K HA -0.227 4.113 4.320 0.033 0.000 0.278 143 K C -0.070 176.632 176.600 0.171 0.000 1.164 143 K CA 0.500 56.938 56.287 0.251 0.000 0.816 143 K CB -1.165 31.448 32.500 0.189 0.000 1.256 143 K HN 0.055 nan 8.250 nan 0.000 0.497 144 K N 0.456 120.914 120.400 0.096 0.000 2.619 144 K HA 0.486 4.825 4.320 0.033 0.000 0.251 144 K C -1.327 174.990 176.600 -0.472 0.000 0.987 144 K CA -0.058 56.160 56.287 -0.115 0.000 0.844 144 K CB 1.671 34.123 32.500 -0.081 0.000 1.237 144 K HN 0.155 nan 8.250 nan 0.000 0.447 145 A N 4.891 127.204 122.820 -0.846 0.000 2.527 145 A HA 0.235 4.575 4.320 0.033 0.000 0.313 145 A C -0.071 176.541 177.584 -1.620 0.000 1.410 145 A CA -0.353 50.619 52.037 -1.776 0.000 1.060 145 A CB -0.208 17.746 19.000 -1.743 0.000 1.137 145 A HN 0.691 nan 8.150 nan 0.000 0.542 146 K N 2.685 121.993 120.400 -1.820 0.000 2.715 146 K HA 0.117 4.456 4.320 0.033 0.000 0.248 146 K C 0.321 176.677 176.600 -0.407 0.000 1.276 146 K CA 0.010 55.873 56.287 -0.706 0.000 1.209 146 K CB -0.256 32.100 32.500 -0.240 0.000 1.509 146 K HN 0.605 nan 8.250 nan 0.000 0.261 147 S N 0.081 115.501 115.700 -0.467 0.000 2.584 147 S HA 0.053 4.543 4.470 0.033 0.000 0.273 147 S C 1.234 175.940 174.600 0.176 0.000 1.311 147 S CA -0.457 57.709 58.200 -0.058 0.000 1.034 147 S CB 1.174 64.197 63.200 -0.297 0.000 0.939 147 S HN 0.576 nan 8.310 nan 0.000 0.513 148 T N 2.790 117.456 114.554 0.187 0.000 3.086 148 T HA 0.184 4.553 4.350 0.033 0.000 0.250 148 T C 0.587 175.418 174.700 0.218 0.000 1.074 148 T CA -0.328 61.879 62.100 0.179 0.000 0.988 148 T CB -0.288 68.656 68.868 0.127 0.000 0.988 148 T HN 0.418 nan 8.240 nan 0.000 0.530 149 L N 3.137 124.513 121.223 0.256 0.000 2.559 149 L HA 0.269 4.628 4.340 0.033 0.000 0.274 149 L C 0.445 177.574 176.870 0.431 0.000 1.205 149 L CA -0.189 54.813 54.840 0.270 0.000 0.907 149 L CB 0.338 42.477 42.059 0.133 0.000 1.153 149 L HN 0.136 nan 8.230 nan 0.000 0.490 150 V N 7.419 127.486 119.914 0.256 0.000 2.694 150 V HA 0.031 4.171 4.120 0.033 0.000 0.306 150 V C 0.741 176.969 176.094 0.223 0.000 1.054 150 V CA 0.122 62.528 62.300 0.177 0.000 1.161 150 V CB 0.174 32.058 31.823 0.101 0.000 0.916 150 V HN 0.834 nan 8.190 nan 0.000 0.490 151 R N 5.081 125.579 120.500 -0.003 0.000 2.198 151 R HA 0.436 4.795 4.340 0.033 0.000 0.339 151 R C -0.422 175.845 176.300 -0.054 0.000 1.020 151 R CA -0.194 55.811 56.100 -0.159 0.000 0.864 151 R CB 0.573 30.563 30.300 -0.518 0.000 1.105 151 R HN 1.018 nan 8.270 nan 0.000 0.463 152 N N -0.277 118.442 118.700 0.030 0.000 3.277 152 N HA -0.003 4.757 4.740 0.033 0.000 0.278 152 N C 0.517 176.056 175.510 0.048 0.000 1.544 152 N CA -0.843 52.221 53.050 0.023 0.000 0.869 152 N CB 0.426 38.931 38.487 0.029 0.000 1.584 152 N HN 0.189 nan 8.380 nan 0.000 0.564 153 E N -0.122 120.098 120.200 0.033 0.000 2.114 153 E HA -0.302 4.068 4.350 0.033 0.000 0.199 153 E C 0.745 177.377 176.600 0.053 0.000 1.008 153 E CA 1.777 58.200 56.400 0.038 0.000 0.810 153 E CB -0.397 29.318 29.700 0.026 0.000 0.739 153 E HN 0.719 nan 8.360 nan 0.000 0.456 154 E N 0.650 120.884 120.200 0.056 0.000 2.106 154 E HA -0.080 4.289 4.350 0.033 0.000 0.192 154 E C 1.873 178.523 176.600 0.083 0.000 0.984 154 E CA 2.007 58.443 56.400 0.059 0.000 0.806 154 E CB -0.240 29.490 29.700 0.051 0.000 0.750 154 E HN 0.532 nan 8.360 nan 0.000 0.458 155 T N -2.905 111.725 114.554 0.127 0.000 3.122 155 T HA 0.423 4.793 4.350 0.033 0.000 0.250 155 T C 1.679 176.531 174.700 0.254 0.000 1.067 155 T CA 0.355 62.570 62.100 0.192 0.000 0.966 155 T CB 0.376 69.423 68.868 0.299 0.000 1.002 155 T HN 0.104 nan 8.240 nan 0.000 0.542 156 A N 2.244 125.168 122.820 0.174 0.000 1.869 156 A HA -0.036 4.304 4.320 0.033 0.000 0.218 156 A C 2.177 179.861 177.584 0.167 0.000 1.203 156 A CA 1.879 54.011 52.037 0.160 0.000 0.638 156 A CB -1.093 17.962 19.000 0.092 0.000 0.831 156 A HN 0.512 nan 8.150 nan 0.000 0.450 157 L N -0.641 120.652 121.223 0.116 0.000 1.989 157 L HA -0.167 4.193 4.340 0.033 0.000 0.211 157 L C 2.264 179.195 176.870 0.103 0.000 1.071 157 L CA 2.368 57.265 54.840 0.095 0.000 0.749 157 L CB -0.667 41.429 42.059 0.061 0.000 0.890 157 L HN 0.410 nan 8.230 nan 0.000 0.431 158 I N -1.199 119.416 120.570 0.076 0.000 2.163 158 I HA -0.311 3.879 4.170 0.033 0.000 0.243 158 I C 2.119 178.244 176.117 0.013 0.000 1.085 158 I CA 1.732 63.038 61.300 0.010 0.000 1.347 158 I CB -0.521 37.427 38.000 -0.086 0.000 1.044 158 I HN 0.393 nan 8.210 nan 0.000 0.408 159 W N 0.891 122.216 121.300 0.042 0.000 2.363 159 W HA -0.240 4.440 4.660 0.033 0.000 0.296 159 W C 2.706 179.247 176.519 0.037 0.000 1.212 159 W CA 1.628 58.988 57.345 0.025 0.000 1.260 159 W CB -0.277 29.186 29.460 0.005 0.000 1.131 159 W HN 0.086 nan 8.180 nan 0.000 0.530 160 K N 0.593 121.160 120.400 0.278 0.000 2.032 160 K HA -0.196 4.143 4.320 0.033 0.000 0.209 160 K C 1.746 178.445 176.600 0.164 0.000 1.048 160 K CA 1.719 58.118 56.287 0.187 0.000 0.927 160 K CB -0.585 31.996 32.500 0.134 0.000 0.712 160 K HN 0.152 nan 8.250 nan 0.000 0.441 161 L N 0.297 121.606 121.223 0.144 0.000 2.093 161 L HA -0.133 4.227 4.340 0.033 0.000 0.208 161 L C 2.374 179.346 176.870 0.171 0.000 1.085 161 L CA 0.690 55.612 54.840 0.137 0.000 0.755 161 L CB -0.398 41.735 42.059 0.123 0.000 0.904 161 L HN 0.050 nan 8.230 nan 0.000 0.435 162 V N -0.163 119.850 119.914 0.166 0.000 2.295 162 V HA -0.286 3.854 4.120 0.033 0.000 0.246 162 V C 2.174 178.417 176.094 0.248 0.000 1.049 162 V CA 1.878 64.300 62.300 0.203 0.000 1.024 162 V CB -0.474 31.329 31.823 -0.033 0.000 0.648 162 V HN 0.434 nan 8.190 nan 0.000 0.447 163 D N -0.097 120.447 120.400 0.239 0.000 2.097 163 D HA -0.167 4.493 4.640 0.033 0.000 0.195 163 D C 2.210 178.625 176.300 0.192 0.000 0.989 163 D CA 1.400 55.523 54.000 0.206 0.000 0.827 163 D CB -0.159 40.749 40.800 0.181 0.000 0.966 163 D HN 0.581 nan 8.370 nan 0.000 0.456 164 E N 0.761 121.069 120.200 0.181 0.000 2.153 164 E HA -0.103 4.266 4.350 0.033 0.000 0.194 164 E C 2.096 178.821 176.600 0.210 0.000 0.988 164 E CA 0.820 57.323 56.400 0.172 0.000 0.811 164 E CB -0.004 29.779 29.700 0.137 0.000 0.746 164 E HN 0.178 nan 8.360 nan 0.000 0.466 165 A N 1.608 124.561 122.820 0.221 0.000 1.877 165 A HA -0.239 4.100 4.320 0.033 0.000 0.216 165 A C 1.975 179.760 177.584 0.334 0.000 1.186 165 A CA 1.446 53.615 52.037 0.220 0.000 0.620 165 A CB -0.391 18.739 19.000 0.217 0.000 0.822 165 A HN 0.140 nan 8.150 nan 0.000 0.443 166 E N -0.877 119.547 120.200 0.374 0.000 2.085 166 E HA -0.241 4.129 4.350 0.033 0.000 0.194 166 E C 2.089 178.844 176.600 0.260 0.000 0.994 166 E CA 1.334 57.934 56.400 0.333 0.000 0.801 166 E CB -0.101 29.732 29.700 0.222 0.000 0.743 166 E HN 0.637 nan 8.360 nan 0.000 0.453 167 E N 0.315 120.651 120.200 0.227 0.000 2.085 167 E HA -0.217 4.153 4.350 0.033 0.000 0.194 167 E C 1.559 178.296 176.600 0.228 0.000 0.994 167 E CA 1.357 57.870 56.400 0.189 0.000 0.801 167 E CB -0.399 29.402 29.700 0.167 0.000 0.743 167 E HN 0.379 nan 8.360 nan 0.000 0.453 168 W N 0.529 121.887 121.300 0.097 0.000 2.358 168 W HA -0.111 4.561 4.660 0.021 0.000 0.303 168 W C 1.836 178.446 176.519 0.152 0.000 1.208 168 W CA 1.707 59.086 57.345 0.057 0.000 1.274 168 W CB -0.309 29.078 29.460 -0.120 0.000 1.138 168 W HN 0.104 nan 8.180 nan 0.000 0.515 169 L N 0.381 121.833 121.223 0.381 0.000 2.079 169 L HA -0.256 4.104 4.340 0.033 0.000 0.210 169 L C 1.627 178.570 176.870 0.121 0.000 1.081 169 L CA 1.872 56.892 54.840 0.300 0.000 0.752 169 L CB -0.962 41.323 42.059 0.377 0.000 0.896 169 L HN 0.059 nan 8.230 nan 0.000 0.433 170 N N -1.382 117.383 118.700 0.108 0.000 2.461 170 N HA -0.072 4.688 4.740 0.033 0.000 0.188 170 N C 0.863 176.361 175.510 -0.021 0.000 1.134 170 N CA 0.928 54.006 53.050 0.047 0.000 0.878 170 N CB 0.270 38.795 38.487 0.063 0.000 0.972 170 N HN 0.382 nan 8.380 nan 0.000 0.456 171 T N -3.853 110.669 114.554 -0.053 0.000 3.111 171 T HA 0.241 4.611 4.350 0.033 0.000 0.284 171 T C -0.247 174.156 174.700 -0.495 0.000 0.983 171 T CA -0.315 61.679 62.100 -0.176 0.000 0.900 171 T CB 0.090 68.893 68.868 -0.107 0.000 1.132 171 T HN -0.000 nan 8.240 nan 0.000 0.531 172 H N 1.189 119.966 119.070 -0.489 0.000 2.977 172 H HA 0.735 5.308 4.556 0.029 0.000 0.350 172 H C -0.258 174.881 175.328 -0.315 0.000 1.238 172 H CA -0.517 55.199 56.048 -0.553 0.000 1.124 172 H CB 1.861 30.877 29.762 -1.243 0.000 1.866 172 H HN 0.281 nan 8.280 nan 0.000 0.550 173 T N -1.055 113.459 114.554 -0.066 0.000 2.930 173 T HA 0.746 5.116 4.350 0.033 0.000 0.290 173 T C -1.370 173.418 174.700 0.147 0.000 1.052 173 T CA -0.907 61.157 62.100 -0.060 0.000 1.017 173 T CB 1.643 70.453 68.868 -0.096 0.000 1.137 173 T HN 0.721 nan 8.240 nan 0.000 0.511 174 Y N -1.505 118.817 120.300 0.036 0.000 2.638 174 Y HA 0.672 5.230 4.550 0.014 0.000 0.334 174 Y C -0.513 175.420 175.900 0.055 0.000 1.182 174 Y CA -1.176 56.969 58.100 0.074 0.000 1.102 174 Y CB 0.724 39.270 38.460 0.143 0.000 1.343 174 Y HN 0.551 nan 8.280 nan 0.000 0.463 175 E N -0.271 120.056 120.200 0.212 0.000 2.526 175 E HA 0.169 4.539 4.350 0.033 0.000 0.208 175 E C -0.366 176.348 176.600 0.189 0.000 0.997 175 E CA 0.005 56.477 56.400 0.120 0.000 0.961 175 E CB 0.711 30.451 29.700 0.067 0.000 1.030 175 E HN 0.666 nan 8.360 nan 0.000 0.483 176 T N 4.260 118.991 114.554 0.294 0.000 2.704 176 T HA 0.003 4.372 4.350 0.033 0.000 0.271 176 T C -2.369 172.428 174.700 0.162 0.000 1.000 176 T CA -0.525 61.691 62.100 0.194 0.000 1.216 176 T CB 0.001 68.952 68.868 0.138 0.000 0.961 176 T HN -0.060 nan 8.240 nan 0.000 0.515 177 P HA 0.287 nan 4.420 nan 0.000 0.276 177 P C -0.336 176.967 177.300 0.004 0.000 1.235 177 P CA -0.271 62.853 63.100 0.040 0.000 0.772 177 P CB 0.416 32.112 31.700 -0.006 0.000 0.871 178 I N 4.421 125.010 120.570 0.032 0.000 2.330 178 I HA 0.246 4.435 4.170 0.033 0.000 0.286 178 I C 0.041 176.162 176.117 0.007 0.000 1.025 178 I CA -0.475 60.834 61.300 0.014 0.000 1.197 178 I CB 0.387 38.424 38.000 0.062 0.000 1.358 178 I HN 0.083 nan 8.210 nan 0.000 0.467 179 L N 5.361 126.548 121.223 -0.061 0.000 2.343 179 L HA 0.473 4.832 4.340 0.033 0.000 0.275 179 L C 0.101 177.107 176.870 0.228 0.000 1.056 179 L CA -1.010 53.832 54.840 0.003 0.000 0.804 179 L CB 1.089 42.986 42.059 -0.269 0.000 1.203 179 L HN 0.390 nan 8.230 nan 0.000 0.440 180 K N 2.557 123.120 120.400 0.271 0.000 2.312 180 K HA 0.086 4.426 4.320 0.033 0.000 0.287 180 K C -0.848 176.018 176.600 0.442 0.000 1.062 180 K CA -0.190 56.265 56.287 0.281 0.000 0.934 180 K CB 0.475 33.051 32.500 0.126 0.000 1.027 180 K HN 0.503 nan 8.250 nan 0.000 0.478 181 W N 6.255 127.717 121.300 0.271 0.000 2.311 181 W HA 0.162 4.838 4.660 0.026 0.000 0.310 181 W C -0.892 175.598 176.519 -0.049 0.000 1.274 181 W CA -0.379 57.090 57.345 0.207 0.000 1.215 181 W CB 0.754 30.273 29.460 0.098 0.000 1.227 181 W HN 0.580 nan 8.180 nan 0.000 0.523 182 Q N 4.552 123.764 119.800 -0.981 0.000 2.673 182 Q HA 0.043 4.403 4.340 0.033 0.000 0.224 182 Q C 1.346 176.814 176.000 -0.887 0.000 1.226 182 Q CA -0.115 55.061 55.803 -1.045 0.000 1.019 182 Q CB 0.948 28.753 28.738 -1.555 0.000 1.312 182 Q HN 0.472 nan 8.270 nan 0.000 0.566 183 T N 1.011 115.376 114.554 -0.314 0.000 2.737 183 T HA -0.193 4.177 4.350 0.033 0.000 0.269 183 T C 1.369 175.983 174.700 -0.143 0.000 1.040 183 T CA 1.836 63.909 62.100 -0.045 0.000 1.142 183 T CB -0.110 68.823 68.868 0.108 0.000 0.861 183 T HN 0.681 nan 8.240 nan 0.000 0.456 184 D N 1.065 121.331 120.400 -0.222 0.000 2.350 184 D HA -0.088 4.572 4.640 0.033 0.000 0.216 184 D C 1.567 177.720 176.300 -0.245 0.000 0.968 184 D CA 0.939 54.825 54.000 -0.189 0.000 0.894 184 D CB -0.108 40.586 40.800 -0.178 0.000 0.909 184 D HN 0.359 nan 8.370 nan 0.000 0.520 185 K N -1.247 118.890 120.400 -0.438 0.000 2.403 185 K HA 0.121 4.461 4.320 0.033 0.000 0.199 185 K C 0.967 177.410 176.600 -0.261 0.000 1.199 185 K CA -0.084 55.932 56.287 -0.452 0.000 0.924 185 K CB 0.544 32.575 32.500 -0.782 0.000 1.137 185 K HN 0.080 nan 8.250 nan 0.000 0.510 186 W N 1.606 122.732 121.300 -0.291 0.000 3.008 186 W HA 0.382 5.061 4.660 0.031 0.000 0.355 186 W C 0.624 177.154 176.519 0.018 0.000 1.095 186 W CA 0.210 57.400 57.345 -0.258 0.000 1.738 186 W CB -0.302 28.701 29.460 -0.762 0.000 1.091 186 W HN 0.193 nan 8.180 nan 0.000 0.574 187 G N 1.268 110.187 108.800 0.199 0.000 2.725 187 G HA2 0.051 4.030 3.960 0.033 0.000 0.220 187 G HA3 0.051 4.030 3.960 0.033 0.000 0.220 187 G C 0.000 175.146 174.900 0.410 0.000 1.357 187 G CA -0.580 44.668 45.100 0.246 0.000 0.866 187 G HN 0.442 nan 8.290 nan 0.000 0.548 188 A N -0.490 122.495 122.820 0.275 0.000 2.540 188 A HA 0.486 4.826 4.320 0.033 0.000 0.239 188 A C 1.036 178.704 177.584 0.140 0.000 1.061 188 A CA 0.708 52.870 52.037 0.208 0.000 0.758 188 A CB 0.084 19.136 19.000 0.086 0.000 0.991 188 A HN 1.946 nan 8.150 nan 0.000 0.502 189 I N 1.260 121.754 120.570 -0.126 0.000 2.815 189 I HA -0.005 4.185 4.170 0.033 0.000 0.291 189 I C 1.431 177.220 176.117 -0.546 0.000 1.209 189 I CA 0.110 60.877 61.300 -0.889 0.000 1.431 189 I CB 0.703 38.252 38.000 -0.752 0.000 1.351 189 I HN 0.869 nan 8.210 nan 0.000 0.585 190 K N 5.397 125.383 120.400 -0.690 0.000 2.211 190 K HA -0.099 4.240 4.320 0.033 0.000 0.204 190 K C 1.300 177.719 176.600 -0.302 0.000 1.047 190 K CA 1.847 57.911 56.287 -0.370 0.000 0.935 190 K CB -0.129 32.173 32.500 -0.331 0.000 0.728 190 K HN 0.746 nan 8.250 nan 0.000 0.452 191 A N 0.334 122.953 122.820 -0.335 0.000 2.337 191 A HA 0.062 4.402 4.320 0.033 0.000 0.227 191 A C -0.041 177.374 177.584 -0.282 0.000 1.259 191 A CA -0.220 51.633 52.037 -0.307 0.000 0.870 191 A CB -0.393 18.437 19.000 -0.284 0.000 0.927 191 A HN 0.319 nan 8.150 nan 0.000 0.497 192 D N -0.774 119.501 120.400 -0.208 0.000 2.419 192 D HA 0.149 4.809 4.640 0.033 0.000 0.236 192 D C -0.207 176.007 176.300 -0.144 0.000 1.165 192 D CA 0.760 54.705 54.000 -0.091 0.000 0.882 192 D CB 0.189 40.956 40.800 -0.055 0.000 1.201 192 D HN 0.318 nan 8.370 nan 0.000 0.443 193 Y N 0.000 120.268 120.300 -0.054 0.000 2.660 193 Y HA 0.000 4.569 4.550 0.032 0.000 0.201 193 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 193 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758