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 3dbr_1_K DATA FIRST_RESID 100 DATA SEQUENCE SMLIKVKTLT GKEIEIDIEP TDKVERIKER VEEKEGIPPQ QQRLIYSGKQ DATA SEQUENCE MNDEKTAADY KILGGSVLHL VLRLRGG 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 100 S HA 0.000 nan 4.470 nan 0.000 0.000 100 S C 0.000 174.592 174.600 -0.013 0.000 0.000 100 S CA 0.000 58.193 58.200 -0.012 0.000 0.000 100 S CB 0.000 63.194 63.200 -0.011 0.000 0.000 101 M N 4.896 124.485 119.600 -0.017 0.000 2.383 101 M HA 0.709 5.189 4.480 -0.000 0.000 0.325 101 M C -1.731 174.555 176.300 -0.024 0.000 1.092 101 M CA -0.803 54.486 55.300 -0.019 0.000 0.961 101 M CB 1.522 34.109 32.600 -0.021 0.000 1.672 101 M HN 0.689 nan 8.290 nan 0.000 0.438 102 L N 7.247 128.457 121.223 -0.021 0.000 2.265 102 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 102 L C -0.879 175.973 176.870 -0.030 0.000 1.033 102 L CA -0.671 54.155 54.840 -0.023 0.000 0.814 102 L CB 0.771 42.820 42.059 -0.016 0.000 1.203 102 L HN 0.906 nan 8.230 nan 0.000 0.423 103 I N 1.434 121.979 120.570 -0.041 0.000 2.910 103 I HA 0.583 4.753 4.170 -0.000 0.000 0.310 103 I C -1.030 175.058 176.117 -0.050 0.000 1.043 103 I CA -1.009 60.259 61.300 -0.053 0.000 1.053 103 I CB 1.939 39.887 38.000 -0.087 0.000 1.242 103 I HN 0.513 nan 8.210 nan 0.000 0.452 104 K N 2.480 122.848 120.400 -0.053 0.000 2.259 104 K HA 0.721 5.041 4.320 -0.000 0.000 0.249 104 K C -1.440 175.109 176.600 -0.084 0.000 0.942 104 K CA -0.882 55.372 56.287 -0.054 0.000 0.816 104 K CB 2.879 35.355 32.500 -0.039 0.000 1.155 104 K HN 0.506 nan 8.250 nan 0.000 0.428 105 V N 2.176 122.044 119.914 -0.077 0.000 2.789 105 V HA 0.403 4.523 4.120 -0.000 0.000 0.311 105 V C -1.496 174.558 176.094 -0.067 0.000 1.073 105 V CA -0.755 61.488 62.300 -0.096 0.000 0.921 105 V CB 1.813 33.593 31.823 -0.071 0.000 1.009 105 V HN 0.645 nan 8.190 nan 0.000 0.426 106 K N 3.677 124.035 120.400 -0.070 0.000 2.185 106 K HA 0.509 4.829 4.320 -0.000 0.000 0.269 106 K C -0.101 176.522 176.600 0.038 0.000 0.987 106 K CA -0.453 55.842 56.287 0.013 0.000 0.865 106 K CB 1.701 34.266 32.500 0.109 0.000 1.090 106 K HN 0.808 nan 8.250 nan 0.000 0.450 107 T N 2.170 116.743 114.554 0.031 0.000 2.856 107 T HA 0.000 4.350 4.350 -0.000 0.000 0.306 107 T C 0.901 175.623 174.700 0.037 0.000 1.062 107 T CA -0.348 61.768 62.100 0.026 0.000 1.083 107 T CB 0.371 69.249 68.868 0.016 0.000 0.984 107 T HN 0.310 nan 8.240 nan 0.000 0.542 108 L N 3.403 124.642 121.223 0.027 0.000 2.762 108 L HA 0.124 4.464 4.340 -0.000 0.000 0.250 108 L C 1.760 178.642 176.870 0.019 0.000 1.160 108 L CA 1.198 56.053 54.840 0.025 0.000 0.951 108 L CB -1.340 40.729 42.059 0.017 0.000 1.148 108 L HN 0.931 nan 8.230 nan 0.000 0.424 109 T N -6.383 108.184 114.554 0.021 0.000 3.087 109 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 109 T C 1.241 175.953 174.700 0.021 0.000 0.956 109 T CA 0.318 62.428 62.100 0.016 0.000 0.894 109 T CB 0.608 69.483 68.868 0.012 0.000 1.160 109 T HN 0.299 nan 8.240 nan 0.000 0.532 110 G N 2.068 110.888 108.800 0.033 0.000 2.254 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 110 G C 0.034 174.956 174.900 0.037 0.000 1.003 110 G CA 0.026 45.150 45.100 0.041 0.000 0.622 110 G HN 0.811 nan 8.290 nan 0.000 0.507 111 K N 1.707 122.122 120.400 0.025 0.000 2.466 111 K HA 0.220 4.540 4.320 -0.000 0.000 0.278 111 K C -0.025 176.585 176.600 0.016 0.000 1.048 111 K CA 0.416 56.714 56.287 0.017 0.000 1.088 111 K CB 0.144 32.651 32.500 0.011 0.000 0.884 111 K HN 0.447 nan 8.250 nan 0.000 0.478 112 E N 5.760 125.967 120.200 0.012 0.000 2.134 112 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 112 E C -0.541 176.056 176.600 -0.005 0.000 0.959 112 E CA -0.772 55.630 56.400 0.003 0.000 0.783 112 E CB 0.719 30.423 29.700 0.006 0.000 1.095 112 E HN 0.607 nan 8.360 nan 0.000 0.399 113 I N 0.546 121.109 120.570 -0.013 0.000 2.603 113 I HA 0.530 4.700 4.170 -0.000 0.000 0.300 113 I C -0.567 175.537 176.117 -0.021 0.000 1.017 113 I CA -0.913 60.379 61.300 -0.014 0.000 1.098 113 I CB 1.957 39.950 38.000 -0.013 0.000 1.279 113 I HN 0.365 nan 8.210 nan 0.000 0.437 114 E N 4.378 124.568 120.200 -0.018 0.000 2.249 114 E HA 0.580 4.930 4.350 -0.000 0.000 0.280 114 E C -1.228 175.359 176.600 -0.022 0.000 1.016 114 E CA -0.648 55.740 56.400 -0.021 0.000 0.830 114 E CB 2.523 32.214 29.700 -0.015 0.000 1.081 114 E HN 0.460 nan 8.360 nan 0.000 0.395 115 I N 1.728 122.282 120.570 -0.028 0.000 2.730 115 I HA 0.129 4.299 4.170 -0.000 0.000 0.298 115 I C -0.979 175.121 176.117 -0.028 0.000 1.089 115 I CA -0.522 60.761 61.300 -0.028 0.000 1.041 115 I CB 2.152 40.132 38.000 -0.034 0.000 1.235 115 I HN 0.341 nan 8.210 nan 0.000 0.423 116 D N 6.091 126.477 120.400 -0.024 0.000 2.359 116 D HA 0.459 5.099 4.640 -0.000 0.000 0.230 116 D C -0.923 175.362 176.300 -0.024 0.000 1.118 116 D CA 0.067 54.054 54.000 -0.022 0.000 0.844 116 D CB 1.322 42.112 40.800 -0.016 0.000 1.059 116 D HN 0.094 nan 8.370 nan 0.000 0.493 117 I N 2.201 122.754 120.570 -0.029 0.000 2.569 117 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 117 I C -0.213 175.887 176.117 -0.028 0.000 1.088 117 I CA -0.787 60.495 61.300 -0.030 0.000 1.047 117 I CB 2.082 40.056 38.000 -0.043 0.000 1.237 117 I HN 0.227 nan 8.210 nan 0.000 0.421 118 E N 6.843 127.031 120.200 -0.021 0.000 2.191 118 E HA 0.487 4.837 4.350 -0.000 0.000 0.274 118 E C -2.419 174.170 176.600 -0.018 0.000 0.948 118 E CA -1.812 54.577 56.400 -0.018 0.000 0.802 118 E CB 1.387 31.079 29.700 -0.013 0.000 1.137 118 E HN 0.249 nan 8.360 nan 0.000 0.397 119 P HA -0.247 nan 4.420 nan 0.000 0.220 119 P C 0.942 178.236 177.300 -0.010 0.000 1.146 119 P CA 1.621 64.711 63.100 -0.015 0.000 0.816 119 P CB 0.172 31.865 31.700 -0.013 0.000 0.764 120 T N -2.822 111.727 114.554 -0.009 0.000 3.023 120 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 120 T C 0.171 174.869 174.700 -0.003 0.000 1.038 120 T CA -0.263 61.833 62.100 -0.006 0.000 0.962 120 T CB -0.395 68.469 68.868 -0.006 0.000 1.018 120 T HN -0.074 nan 8.240 nan 0.000 0.521 121 D N 3.066 123.464 120.400 -0.004 0.000 2.343 121 D HA 0.174 4.814 4.640 -0.000 0.000 0.255 121 D C 0.247 176.551 176.300 0.006 0.000 1.187 121 D CA -0.014 53.985 54.000 -0.002 0.000 0.875 121 D CB 1.160 41.956 40.800 -0.008 0.000 1.136 121 D HN 0.403 nan 8.370 nan 0.000 0.469 122 K N 0.582 120.989 120.400 0.011 0.000 2.457 122 K HA -0.010 4.310 4.320 -0.000 0.000 0.269 122 K C 1.352 177.967 176.600 0.026 0.000 0.969 122 K CA -0.484 55.818 56.287 0.025 0.000 0.921 122 K CB 0.656 33.169 32.500 0.021 0.000 0.940 122 K HN 0.123 nan 8.250 nan 0.000 0.517 123 V N 1.068 121.010 119.914 0.046 0.000 2.427 123 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 123 V C 2.227 178.325 176.094 0.006 0.000 1.051 123 V CA 1.839 64.153 62.300 0.025 0.000 1.048 123 V CB -0.670 31.176 31.823 0.039 0.000 0.666 123 V HN 0.858 nan 8.190 nan 0.000 0.456 124 E N 0.441 120.651 120.200 0.016 0.000 2.233 124 E HA -0.316 4.034 4.350 -0.000 0.000 0.199 124 E C 2.354 178.954 176.600 0.001 0.000 1.004 124 E CA 1.711 58.116 56.400 0.008 0.000 0.819 124 E CB -0.030 29.678 29.700 0.013 0.000 0.738 124 E HN 0.588 nan 8.360 nan 0.000 0.478 125 R N 0.078 120.577 120.500 -0.001 0.000 2.105 125 R HA 0.032 4.372 4.340 -0.000 0.000 0.214 125 R C 2.429 178.722 176.300 -0.013 0.000 1.091 125 R CA 0.584 56.680 56.100 -0.006 0.000 1.007 125 R CB -0.105 30.192 30.300 -0.005 0.000 0.912 125 R HN 0.172 nan 8.270 nan 0.000 0.450 126 I N 1.733 122.292 120.570 -0.018 0.000 2.145 126 I HA -0.349 3.821 4.170 -0.000 0.000 0.244 126 I C 2.057 178.159 176.117 -0.026 0.000 1.075 126 I CA 1.718 63.001 61.300 -0.028 0.000 1.332 126 I CB -0.305 37.669 38.000 -0.043 0.000 1.033 126 I HN 0.223 nan 8.210 nan 0.000 0.410 127 K N 0.507 120.894 120.400 -0.022 0.000 2.152 127 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 127 K C 1.944 178.536 176.600 -0.014 0.000 1.048 127 K CA 1.447 57.723 56.287 -0.018 0.000 0.933 127 K CB -0.165 32.327 32.500 -0.015 0.000 0.721 127 K HN 0.438 nan 8.250 nan 0.000 0.447 128 E N 0.091 120.284 120.200 -0.011 0.000 2.152 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 128 E C 2.008 178.602 176.600 -0.011 0.000 0.983 128 E CA 0.379 56.774 56.400 -0.009 0.000 0.818 128 E CB 0.230 29.926 29.700 -0.007 0.000 0.758 128 E HN 0.168 nan 8.360 nan 0.000 0.467 129 R N 0.385 120.877 120.500 -0.014 0.000 2.092 129 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 129 R C 2.323 178.614 176.300 -0.015 0.000 1.119 129 R CA 0.681 56.772 56.100 -0.015 0.000 0.970 129 R CB -0.781 29.508 30.300 -0.019 0.000 0.864 129 R HN 0.120 nan 8.270 nan 0.000 0.440 130 V N 1.464 121.368 119.914 -0.017 0.000 2.358 130 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 130 V C 2.501 178.588 176.094 -0.011 0.000 1.047 130 V CA 1.929 64.220 62.300 -0.016 0.000 1.035 130 V CB -0.464 31.348 31.823 -0.018 0.000 0.658 130 V HN 0.399 nan 8.190 nan 0.000 0.452 131 E N 0.190 120.385 120.200 -0.009 0.000 2.106 131 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 131 E C 2.164 178.761 176.600 -0.006 0.000 0.984 131 E CA 1.521 57.917 56.400 -0.007 0.000 0.806 131 E CB -0.113 29.584 29.700 -0.006 0.000 0.750 131 E HN 0.711 nan 8.360 nan 0.000 0.458 132 E N 0.418 120.613 120.200 -0.007 0.000 2.049 132 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 132 E C 2.009 178.605 176.600 -0.006 0.000 1.007 132 E CA 1.509 57.905 56.400 -0.007 0.000 0.809 132 E CB 0.147 29.843 29.700 -0.008 0.000 0.749 132 E HN 0.152 nan 8.360 nan 0.000 0.450 133 K N -0.398 119.998 120.400 -0.007 0.000 2.098 133 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 133 K C 1.957 178.553 176.600 -0.005 0.000 1.051 133 K CA 0.999 57.282 56.287 -0.007 0.000 0.957 133 K CB 0.119 32.614 32.500 -0.008 0.000 0.738 133 K HN -0.041 nan 8.250 nan 0.000 0.447 134 E N -0.687 119.510 120.200 -0.005 0.000 2.431 134 E HA 0.055 4.405 4.350 -0.000 0.000 0.200 134 E C 0.517 177.115 176.600 -0.003 0.000 0.995 134 E CA 0.534 56.932 56.400 -0.004 0.000 0.915 134 E CB 0.752 30.450 29.700 -0.004 0.000 0.930 134 E HN 0.395 nan 8.360 nan 0.000 0.496 135 G N 0.843 109.641 108.800 -0.003 0.000 2.136 135 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 135 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 135 G C 0.103 175.002 174.900 -0.002 0.000 0.989 135 G CA 0.321 45.420 45.100 -0.002 0.000 0.682 135 G HN 0.245 nan 8.290 nan 0.000 0.522 136 I N 1.565 122.134 120.570 -0.002 0.000 2.301 136 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 136 I C -1.947 174.169 176.117 -0.003 0.000 1.046 136 I CA -2.317 58.982 61.300 -0.002 0.000 1.282 136 I CB 1.340 39.339 38.000 -0.002 0.000 1.409 136 I HN -0.158 nan 8.210 nan 0.000 0.484 137 P HA 0.014 nan 4.420 nan 0.000 0.261 137 P C -2.007 175.291 177.300 -0.002 0.000 1.183 137 P CA -0.711 62.388 63.100 -0.002 0.000 0.761 137 P CB 0.177 31.877 31.700 -0.001 0.000 0.785 138 P HA -0.217 nan 4.420 nan 0.000 0.217 138 P C 1.105 178.404 177.300 -0.002 0.000 1.148 138 P CA 1.460 64.558 63.100 -0.004 0.000 0.828 138 P CB -0.354 31.344 31.700 -0.004 0.000 0.783 139 Q N 0.093 119.892 119.800 -0.001 0.000 2.541 139 Q HA -0.136 4.204 4.340 -0.000 0.000 0.215 139 Q C 1.251 177.251 176.000 0.000 0.000 0.977 139 Q CA 0.632 56.435 55.803 0.000 0.000 0.934 139 Q CB -0.645 28.094 28.738 0.001 0.000 0.988 139 Q HN 0.465 nan 8.270 nan 0.000 0.521 140 Q N -0.762 119.038 119.800 -0.000 0.000 2.073 140 Q HA 0.204 4.544 4.340 -0.000 0.000 0.215 140 Q C -0.510 175.490 176.000 -0.000 0.000 0.776 140 Q CA -0.293 55.510 55.803 0.000 0.000 1.008 140 Q CB 0.462 29.200 28.738 0.001 0.000 1.196 140 Q HN 0.253 nan 8.270 nan 0.000 0.458 141 Q N 1.725 121.523 119.800 -0.003 0.000 2.267 141 Q HA 0.347 4.687 4.340 -0.000 0.000 0.255 141 Q C -0.650 175.346 176.000 -0.007 0.000 0.923 141 Q CA -0.289 55.511 55.803 -0.005 0.000 0.925 141 Q CB 0.987 29.720 28.738 -0.009 0.000 1.195 141 Q HN 0.064 nan 8.270 nan 0.000 0.417 142 R N 3.321 123.818 120.500 -0.004 0.000 2.312 142 R HA 0.379 4.719 4.340 -0.000 0.000 0.310 142 R C -0.726 175.568 176.300 -0.010 0.000 1.064 142 R CA -0.356 55.740 56.100 -0.007 0.000 0.983 142 R CB 0.239 30.539 30.300 -0.000 0.000 1.139 142 R HN 0.573 nan 8.270 nan 0.000 0.536 143 L N 3.727 124.931 121.223 -0.032 0.000 2.375 143 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 143 L C 0.327 177.171 176.870 -0.044 0.000 1.107 143 L CA -0.425 54.392 54.840 -0.039 0.000 0.806 143 L CB 0.796 42.809 42.059 -0.077 0.000 1.146 143 L HN 0.367 nan 8.230 nan 0.000 0.447 144 I N 2.174 122.749 120.570 0.008 0.000 2.607 144 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 144 I C -1.483 174.711 176.117 0.129 0.000 1.129 144 I CA -0.678 60.645 61.300 0.037 0.000 1.042 144 I CB 2.242 40.281 38.000 0.065 0.000 1.242 144 I HN 0.382 nan 8.210 nan 0.000 0.421 145 Y N 4.292 124.557 120.300 -0.058 0.000 2.421 145 Y HA 0.331 4.881 4.550 -0.000 0.000 0.339 145 Y C 0.677 176.592 175.900 0.024 0.000 0.996 145 Y CA -0.737 57.353 58.100 -0.017 0.000 1.046 145 Y CB 2.015 40.443 38.460 -0.054 0.000 1.226 145 Y HN 0.681 nan 8.280 nan 0.000 0.445 146 S N 3.323 118.788 115.700 -0.392 0.000 3.402 146 S HA -0.236 4.234 4.470 -0.000 0.000 0.329 146 S C 1.203 175.753 174.600 -0.083 0.000 1.194 146 S CA 1.722 59.756 58.200 -0.278 0.000 0.951 146 S CB -1.769 61.255 63.200 -0.294 0.000 0.975 146 S HN 2.181 nan 8.310 nan 0.000 0.574 147 G N 0.050 108.828 108.800 -0.036 0.000 2.205 147 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 147 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 147 G C -0.161 174.751 174.900 0.020 0.000 0.980 147 G CA 0.620 45.717 45.100 -0.005 0.000 0.632 147 G HN 0.680 nan 8.290 nan 0.000 0.533 148 K N 1.283 121.710 120.400 0.044 0.000 2.234 148 K HA 0.383 4.703 4.320 -0.000 0.000 0.282 148 K C 0.585 177.187 176.600 0.003 0.000 1.039 148 K CA -0.334 55.999 56.287 0.077 0.000 0.928 148 K CB 0.894 33.517 32.500 0.205 0.000 1.039 148 K HN 0.616 nan 8.250 nan 0.000 0.470 149 Q N 3.403 123.203 119.800 0.001 0.000 2.369 149 Q HA 0.195 4.535 4.340 -0.000 0.000 0.247 149 Q C -0.499 175.421 176.000 -0.132 0.000 1.083 149 Q CA -0.262 55.510 55.803 -0.051 0.000 0.905 149 Q CB 0.381 29.113 28.738 -0.011 0.000 1.305 149 Q HN 0.464 nan 8.270 nan 0.000 0.465 150 M N 3.596 122.981 119.600 -0.359 0.000 2.620 150 M HA -0.079 4.401 4.480 -0.000 0.000 0.378 150 M C 0.318 176.497 176.300 -0.202 0.000 1.764 150 M CA 0.331 55.213 55.300 -0.697 0.000 1.103 150 M CB -0.231 31.943 32.600 -0.710 0.000 2.145 150 M HN 0.623 nan 8.290 nan 0.000 0.473 151 N N 4.585 123.332 118.700 0.077 0.000 2.427 151 N HA -0.066 4.674 4.740 -0.000 0.000 0.269 151 N C 0.147 175.737 175.510 0.132 0.000 1.235 151 N CA 0.005 53.143 53.050 0.147 0.000 0.934 151 N CB 0.601 39.224 38.487 0.226 0.000 1.121 151 N HN 0.593 nan 8.380 nan 0.000 0.480 152 D N 2.052 122.488 120.400 0.059 0.000 2.370 152 D HA -0.125 4.515 4.640 -0.000 0.000 0.256 152 D C 0.552 176.886 176.300 0.056 0.000 1.197 152 D CA 0.310 54.339 54.000 0.048 0.000 0.922 152 D CB 0.363 41.173 40.800 0.017 0.000 0.911 152 D HN 0.535 nan 8.370 nan 0.000 0.517 153 E N 0.436 120.681 120.200 0.075 0.000 2.399 153 E HA 0.075 4.425 4.350 -0.000 0.000 0.205 153 E C 0.700 177.335 176.600 0.058 0.000 0.906 153 E CA 0.303 56.735 56.400 0.053 0.000 0.998 153 E CB 0.443 30.168 29.700 0.042 0.000 1.002 153 E HN 0.123 nan 8.360 nan 0.000 0.501 154 K N -0.486 119.970 120.400 0.093 0.000 2.829 154 K HA 0.281 4.601 4.320 -0.000 0.000 0.302 154 K C 0.034 176.683 176.600 0.082 0.000 1.028 154 K CA 0.076 56.400 56.287 0.061 0.000 1.054 154 K CB 0.086 32.596 32.500 0.018 0.000 1.279 154 K HN -0.080 nan 8.250 nan 0.000 0.485 155 T N -1.592 112.999 114.554 0.063 0.000 2.896 155 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 155 T C 0.542 175.306 174.700 0.108 0.000 1.108 155 T CA -0.095 62.047 62.100 0.070 0.000 1.004 155 T CB 1.631 70.510 68.868 0.019 0.000 1.159 155 T HN 0.516 nan 8.240 nan 0.000 0.499 156 A N 1.914 124.781 122.820 0.078 0.000 1.971 156 A HA -0.060 4.260 4.320 -0.000 0.000 0.222 156 A C 2.435 180.039 177.584 0.034 0.000 1.182 156 A CA 2.791 54.858 52.037 0.051 0.000 0.649 156 A CB -1.191 17.797 19.000 -0.019 0.000 0.818 156 A HN 1.075 nan 8.150 nan 0.000 0.458 157 A N -0.244 122.582 122.820 0.009 0.000 1.930 157 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 157 A C 1.685 179.255 177.584 -0.025 0.000 1.175 157 A CA 1.872 53.904 52.037 -0.008 0.000 0.627 157 A CB -0.632 18.359 19.000 -0.014 0.000 0.815 157 A HN 0.497 nan 8.150 nan 0.000 0.443 158 D N -1.018 119.341 120.400 -0.068 0.000 2.123 158 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 158 D C 0.968 177.109 176.300 -0.266 0.000 0.992 158 D CA 1.466 55.343 54.000 -0.205 0.000 0.833 158 D CB -0.427 40.173 40.800 -0.332 0.000 0.954 158 D HN 0.669 nan 8.370 nan 0.000 0.455 159 Y N 0.265 120.578 120.300 0.021 0.000 2.462 159 Y HA 0.164 4.714 4.550 -0.000 0.000 0.293 159 Y C 0.163 176.131 175.900 0.114 0.000 1.195 159 Y CA -0.097 58.049 58.100 0.076 0.000 1.276 159 Y CB -0.208 38.295 38.460 0.071 0.000 1.082 159 Y HN -0.220 nan 8.280 nan 0.000 0.514 160 K N 0.558 121.037 120.400 0.131 0.000 3.148 160 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 160 K C -0.636 176.027 176.600 0.106 0.000 0.996 160 K CA 0.367 56.726 56.287 0.120 0.000 0.737 160 K CB -1.914 30.676 32.500 0.151 0.000 1.308 160 K HN 0.405 nan 8.250 nan 0.000 0.470 161 I N 1.363 121.894 120.570 -0.065 0.000 2.474 161 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 161 I C 0.878 176.931 176.117 -0.106 0.000 1.048 161 I CA -0.396 60.738 61.300 -0.277 0.000 1.383 161 I CB 0.579 38.356 38.000 -0.372 0.000 1.412 161 I HN 0.117 nan 8.210 nan 0.000 0.531 162 L N 3.372 124.554 121.223 -0.069 0.000 2.171 162 L HA 0.551 4.891 4.340 -0.000 0.000 0.253 162 L C 1.598 178.455 176.870 -0.021 0.000 1.054 162 L CA -0.622 54.208 54.840 -0.017 0.000 0.927 162 L CB 0.774 42.851 42.059 0.029 0.000 1.513 162 L HN 0.664 nan 8.230 nan 0.000 0.471 163 G N -0.128 108.670 108.800 -0.005 0.000 2.672 163 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 163 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 163 G C 0.760 175.659 174.900 -0.002 0.000 1.238 163 G CA 0.815 45.912 45.100 -0.005 0.000 0.791 163 G HN 0.718 nan 8.290 nan 0.000 0.606 164 G N 0.027 108.836 108.800 0.016 0.000 3.058 164 G HA2 0.463 4.423 3.960 -0.000 0.000 0.316 164 G HA3 0.463 4.423 3.960 -0.000 0.000 0.316 164 G C -0.560 174.369 174.900 0.048 0.000 0.951 164 G CA -0.026 45.087 45.100 0.023 0.000 1.535 164 G HN 0.298 nan 8.290 nan 0.000 0.500 165 S N 0.332 116.050 115.700 0.030 0.000 2.519 165 S HA 0.500 4.970 4.470 -0.000 0.000 0.309 165 S C -0.144 174.477 174.600 0.034 0.000 1.100 165 S CA -0.467 57.780 58.200 0.078 0.000 1.059 165 S CB 2.061 65.230 63.200 -0.052 0.000 1.008 165 S HN 0.293 nan 8.310 nan 0.000 0.478 166 V N 5.195 125.161 119.914 0.088 0.000 2.398 166 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 166 V C -0.257 175.760 176.094 -0.129 0.000 1.026 166 V CA -0.600 61.663 62.300 -0.061 0.000 0.868 166 V CB 0.888 32.663 31.823 -0.080 0.000 0.982 166 V HN 0.712 nan 8.190 nan 0.000 0.443 167 L N 4.541 125.616 121.223 -0.247 0.000 2.330 167 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 167 L C -0.809 175.792 176.870 -0.448 0.000 1.013 167 L CA -0.802 53.911 54.840 -0.212 0.000 0.816 167 L CB 1.803 43.800 42.059 -0.102 0.000 1.287 167 L HN 0.663 nan 8.230 nan 0.000 0.435 168 H N 1.009 120.100 119.070 0.035 0.000 2.600 168 H HA 0.498 5.054 4.556 -0.000 0.000 0.357 168 H C -0.929 174.399 175.328 -0.000 0.000 1.106 168 H CA -0.570 55.486 56.048 0.013 0.000 1.193 168 H CB 1.905 31.674 29.762 0.011 0.000 1.594 168 H HN 0.340 nan 8.280 nan 0.000 0.526 169 L N 3.164 124.451 121.223 0.106 0.000 2.290 169 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 169 L C -0.122 176.782 176.870 0.056 0.000 1.078 169 L CA -0.333 54.538 54.840 0.052 0.000 0.815 169 L CB 0.791 42.868 42.059 0.030 0.000 1.162 169 L HN 0.358 nan 8.230 nan 0.000 0.435 170 V N 4.557 124.492 119.914 0.035 0.000 3.240 170 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 170 V C -0.877 175.224 176.094 0.011 0.000 1.227 170 V CA -0.558 61.756 62.300 0.023 0.000 1.047 170 V CB 2.552 34.386 31.823 0.019 0.000 1.203 170 V HN 0.572 nan 8.190 nan 0.000 0.471 171 L N 1.102 122.328 121.223 0.006 0.000 3.020 171 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 171 L C -0.942 175.928 176.870 0.001 0.000 1.018 171 L CA -0.304 54.538 54.840 0.004 0.000 0.950 171 L CB 2.010 44.072 42.059 0.004 0.000 1.510 171 L HN 0.747 nan 8.230 nan 0.000 0.404 172 R N 0.842 121.342 120.500 0.001 0.000 2.808 172 R HA 0.944 5.284 4.340 -0.000 0.000 0.272 172 R C -1.917 174.383 176.300 0.000 0.000 0.995 172 R CA -0.638 55.462 56.100 0.000 0.000 0.917 172 R CB 1.769 32.069 30.300 0.001 0.000 1.217 172 R HN 0.593 nan 8.270 nan 0.000 0.471 173 L N 1.756 122.978 121.223 -0.000 0.000 2.371 173 L HA 0.567 4.907 4.340 -0.000 0.000 0.262 173 L C 0.853 177.723 176.870 -0.000 0.000 1.006 173 L CA -0.698 54.142 54.840 -0.000 0.000 0.818 173 L CB 2.322 44.380 42.059 -0.001 0.000 1.354 173 L HN 0.650 nan 8.230 nan 0.000 0.415 174 R N 0.796 121.296 120.500 0.000 0.000 2.123 174 R HA 0.222 4.562 4.340 -0.000 0.000 0.209 174 R C 1.130 177.430 176.300 -0.000 0.000 1.078 174 R CA 0.390 56.490 56.100 0.000 0.000 1.028 174 R CB -0.166 30.135 30.300 0.001 0.000 0.939 174 R HN 0.797 nan 8.270 nan 0.000 0.463 175 G N 0.185 108.985 108.800 -0.000 0.000 2.597 175 G HA2 0.333 4.293 3.960 -0.000 0.000 0.283 175 G HA3 0.333 4.293 3.960 -0.000 0.000 0.283 175 G C 0.149 175.048 174.900 -0.001 0.000 1.319 175 G CA 0.337 45.437 45.100 -0.000 0.000 1.054 175 G HN 0.475 nan 8.290 nan 0.000 0.583 176 G N 0.000 108.800 108.800 -0.001 0.000 0.000 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 176 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 176 G HN 0.000 nan 8.290 nan 0.000 0.000