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_J 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 0.000 174.593 174.600 -0.011 0.000 0.000 100 S CA 0.000 58.194 58.200 -0.010 0.000 0.000 100 S CB 0.000 63.194 63.200 -0.010 0.000 0.000 101 M N 2.580 122.171 119.600 -0.015 0.000 2.395 101 M HA 0.515 4.995 4.480 0.000 0.000 0.307 101 M C -1.656 174.630 176.300 -0.023 0.000 1.091 101 M CA -0.747 54.542 55.300 -0.019 0.000 0.919 101 M CB 2.025 34.610 32.600 -0.025 0.000 1.662 101 M HN 0.620 nan 8.290 nan 0.000 0.440 102 L N 6.364 127.573 121.223 -0.022 0.000 2.283 102 L HA 0.593 4.933 4.340 0.000 0.000 0.281 102 L C -0.781 176.070 176.870 -0.031 0.000 1.033 102 L CA -0.261 54.565 54.840 -0.024 0.000 0.848 102 L CB 0.301 42.349 42.059 -0.017 0.000 1.226 102 L HN 0.628 nan 8.230 nan 0.000 0.429 103 I N 0.795 121.340 120.570 -0.042 0.000 2.822 103 I HA 0.621 4.791 4.170 0.000 0.000 0.312 103 I C -0.803 175.281 176.117 -0.055 0.000 1.011 103 I CA -0.941 60.325 61.300 -0.056 0.000 1.105 103 I CB 1.689 39.638 38.000 -0.086 0.000 1.291 103 I HN 0.421 nan 8.210 nan 0.000 0.474 104 K N 2.641 123.004 120.400 -0.062 0.000 2.259 104 K HA 0.692 5.013 4.320 0.000 0.000 0.252 104 K C -1.488 175.056 176.600 -0.094 0.000 0.936 104 K CA -0.908 55.339 56.287 -0.066 0.000 0.810 104 K CB 2.895 35.361 32.500 -0.057 0.000 1.143 104 K HN 0.484 nan 8.250 nan 0.000 0.427 105 V N 3.005 122.860 119.914 -0.098 0.000 2.525 105 V HA 0.301 4.421 4.120 0.000 0.000 0.299 105 V C -1.302 174.712 176.094 -0.134 0.000 1.034 105 V CA -0.754 61.473 62.300 -0.121 0.000 0.863 105 V CB 1.514 33.289 31.823 -0.080 0.000 0.999 105 V HN 0.642 nan 8.190 nan 0.000 0.423 106 K N 3.894 124.162 120.400 -0.220 0.000 2.227 106 K HA 0.421 4.741 4.320 0.000 0.000 0.280 106 K C 0.160 176.713 176.600 -0.078 0.000 1.041 106 K CA -0.141 56.042 56.287 -0.173 0.000 0.905 106 K CB 1.565 33.895 32.500 -0.282 0.000 1.068 106 K HN 0.832 nan 8.250 nan 0.000 0.470 107 T N 1.672 116.204 114.554 -0.037 0.000 2.770 107 T HA 0.100 4.450 4.350 0.000 0.000 0.281 107 T C 1.098 175.806 174.700 0.014 0.000 0.981 107 T CA -0.679 61.415 62.100 -0.010 0.000 0.955 107 T CB 0.416 69.278 68.868 -0.010 0.000 1.060 107 T HN 0.300 nan 8.240 nan 0.000 0.531 108 L N 2.427 123.660 121.223 0.016 0.000 2.711 108 L HA 0.125 4.465 4.340 0.000 0.000 0.242 108 L C 1.884 178.766 176.870 0.020 0.000 1.153 108 L CA 1.419 56.273 54.840 0.024 0.000 0.898 108 L CB -1.445 40.625 42.059 0.017 0.000 1.044 108 L HN 0.958 nan 8.230 nan 0.000 0.437 109 T N -5.805 108.759 114.554 0.015 0.000 3.231 109 T HA 0.334 4.684 4.350 0.000 0.000 0.292 109 T C 1.259 175.968 174.700 0.014 0.000 1.001 109 T CA 0.328 62.435 62.100 0.012 0.000 0.920 109 T CB 0.537 69.409 68.868 0.006 0.000 1.140 109 T HN 0.324 nan 8.240 nan 0.000 0.525 110 G N 1.894 110.706 108.800 0.021 0.000 2.189 110 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 110 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 110 G C 0.058 174.961 174.900 0.006 0.000 0.975 110 G CA 0.551 45.664 45.100 0.023 0.000 0.644 110 G HN 0.845 nan 8.290 nan 0.000 0.537 111 K N 1.050 121.449 120.400 -0.002 0.000 2.382 111 K HA 0.351 4.671 4.320 0.000 0.000 0.275 111 K C 0.054 176.639 176.600 -0.025 0.000 1.009 111 K CA -0.034 56.247 56.287 -0.010 0.000 0.970 111 K CB 0.329 32.823 32.500 -0.010 0.000 0.934 111 K HN 0.375 nan 8.250 nan 0.000 0.479 112 E N 4.765 124.949 120.200 -0.027 0.000 2.158 112 E HA 0.312 4.662 4.350 0.000 0.000 0.271 112 E C -0.840 175.738 176.600 -0.035 0.000 0.911 112 E CA -0.752 55.623 56.400 -0.041 0.000 0.767 112 E CB 0.831 30.509 29.700 -0.036 0.000 1.120 112 E HN 0.556 nan 8.360 nan 0.000 0.405 113 I N 0.249 120.794 120.570 -0.043 0.000 2.689 113 I HA 0.549 4.719 4.170 0.000 0.000 0.299 113 I C -0.791 175.303 176.117 -0.038 0.000 1.059 113 I CA -0.921 60.358 61.300 -0.035 0.000 1.055 113 I CB 2.165 40.146 38.000 -0.031 0.000 1.243 113 I HN 0.361 nan 8.210 nan 0.000 0.425 114 E N 5.294 125.475 120.200 -0.030 0.000 2.191 114 E HA 0.632 4.982 4.350 0.000 0.000 0.278 114 E C -1.033 175.550 176.600 -0.029 0.000 0.972 114 E CA -0.703 55.678 56.400 -0.030 0.000 0.804 114 E CB 2.626 32.311 29.700 -0.024 0.000 1.110 114 E HN 0.497 nan 8.360 nan 0.000 0.394 115 I N 1.092 121.642 120.570 -0.033 0.000 2.740 115 I HA 0.253 4.423 4.170 0.000 0.000 0.303 115 I C -0.281 175.819 176.117 -0.028 0.000 1.044 115 I CA -0.865 60.417 61.300 -0.031 0.000 1.064 115 I CB 1.823 39.801 38.000 -0.037 0.000 1.249 115 I HN 0.345 nan 8.210 nan 0.000 0.433 116 D N 5.846 126.233 120.400 -0.023 0.000 2.427 116 D HA 0.456 5.096 4.640 0.000 0.000 0.226 116 D C -1.018 175.270 176.300 -0.019 0.000 1.076 116 D CA -0.116 53.873 54.000 -0.019 0.000 0.849 116 D CB 0.938 41.729 40.800 -0.015 0.000 1.052 116 D HN 0.166 nan 8.370 nan 0.000 0.515 117 I N 2.179 122.736 120.570 -0.022 0.000 2.894 117 I HA 0.202 4.372 4.170 0.000 0.000 0.302 117 I C 0.072 176.177 176.117 -0.019 0.000 1.188 117 I CA -0.846 60.441 61.300 -0.021 0.000 1.014 117 I CB 2.232 40.216 38.000 -0.027 0.000 1.242 117 I HN 0.366 nan 8.210 nan 0.000 0.430 118 E N 4.946 125.138 120.200 -0.014 0.000 2.183 118 E HA 0.488 4.838 4.350 0.000 0.000 0.271 118 E C -2.455 174.139 176.600 -0.011 0.000 0.919 118 E CA -1.704 54.689 56.400 -0.012 0.000 0.781 118 E CB 1.996 31.691 29.700 -0.008 0.000 1.140 118 E HN 0.173 nan 8.360 nan 0.000 0.402 119 P HA -0.244 nan 4.420 nan 0.000 0.219 119 P C 1.156 178.453 177.300 -0.005 0.000 1.147 119 P CA 1.611 64.706 63.100 -0.008 0.000 0.821 119 P CB 0.146 31.842 31.700 -0.007 0.000 0.771 120 T N -2.346 112.205 114.554 -0.005 0.000 3.088 120 T HA -0.004 4.346 4.350 0.000 0.000 0.259 120 T C 0.448 175.148 174.700 -0.000 0.000 1.122 120 T CA -0.015 62.083 62.100 -0.004 0.000 1.095 120 T CB -0.722 68.143 68.868 -0.004 0.000 0.930 120 T HN -0.054 nan 8.240 nan 0.000 0.508 121 D N 2.445 122.845 120.400 0.001 0.000 2.414 121 D HA 0.172 4.812 4.640 0.000 0.000 0.242 121 D C 0.242 176.551 176.300 0.015 0.000 1.129 121 D CA 0.303 54.306 54.000 0.004 0.000 0.885 121 D CB 0.807 41.607 40.800 0.000 0.000 1.198 121 D HN 0.355 nan 8.370 nan 0.000 0.437 122 K N 0.696 121.107 120.400 0.018 0.000 2.154 122 K HA 0.147 4.467 4.320 0.000 0.000 0.264 122 K C 1.249 177.872 176.600 0.039 0.000 1.008 122 K CA -0.746 55.559 56.287 0.032 0.000 0.937 122 K CB 1.302 33.818 32.500 0.026 0.000 1.002 122 K HN 0.068 nan 8.250 nan 0.000 0.469 123 V N 2.242 122.197 119.914 0.068 0.000 2.380 123 V HA -0.306 3.814 4.120 0.000 0.000 0.251 123 V C 2.324 178.435 176.094 0.028 0.000 1.063 123 V CA 2.342 64.678 62.300 0.060 0.000 1.055 123 V CB -0.841 31.038 31.823 0.095 0.000 0.657 123 V HN 0.929 nan 8.190 nan 0.000 0.455 124 E N 0.976 121.194 120.200 0.030 0.000 2.204 124 E HA -0.307 4.043 4.350 0.000 0.000 0.195 124 E C 2.301 178.907 176.600 0.010 0.000 0.990 124 E CA 1.714 58.125 56.400 0.018 0.000 0.821 124 E CB -0.370 29.341 29.700 0.019 0.000 0.750 124 E HN 0.611 nan 8.360 nan 0.000 0.477 125 R N 1.011 121.517 120.500 0.010 0.000 2.062 125 R HA -0.064 4.276 4.340 0.000 0.000 0.229 125 R C 2.443 178.742 176.300 -0.002 0.000 1.128 125 R CA 1.466 57.568 56.100 0.003 0.000 0.960 125 R CB -0.284 30.018 30.300 0.003 0.000 0.855 125 R HN 0.258 nan 8.270 nan 0.000 0.432 126 I N 1.381 121.949 120.570 -0.003 0.000 2.145 126 I HA -0.357 3.813 4.170 0.000 0.000 0.244 126 I C 2.248 178.356 176.117 -0.015 0.000 1.075 126 I CA 1.749 63.041 61.300 -0.013 0.000 1.332 126 I CB -0.434 37.554 38.000 -0.020 0.000 1.033 126 I HN 0.230 nan 8.210 nan 0.000 0.410 127 K N 0.659 121.053 120.400 -0.010 0.000 2.113 127 K HA -0.212 4.108 4.320 0.000 0.000 0.208 127 K C 2.011 178.606 176.600 -0.008 0.000 1.047 127 K CA 1.535 57.817 56.287 -0.009 0.000 0.928 127 K CB -0.200 32.297 32.500 -0.004 0.000 0.716 127 K HN 0.442 nan 8.250 nan 0.000 0.446 128 E N 0.370 120.567 120.200 -0.006 0.000 2.058 128 E HA -0.175 4.175 4.350 0.000 0.000 0.194 128 E C 2.085 178.680 176.600 -0.008 0.000 0.997 128 E CA 0.841 57.237 56.400 -0.005 0.000 0.801 128 E CB 0.011 29.709 29.700 -0.003 0.000 0.746 128 E HN 0.201 nan 8.360 nan 0.000 0.450 129 R N 0.576 121.070 120.500 -0.011 0.000 2.105 129 R HA -0.105 4.235 4.340 0.000 0.000 0.239 129 R C 2.394 178.685 176.300 -0.015 0.000 1.135 129 R CA 0.724 56.816 56.100 -0.013 0.000 0.967 129 R CB -0.904 29.386 30.300 -0.017 0.000 0.861 129 R HN 0.143 nan 8.270 nan 0.000 0.442 130 V N 1.241 121.146 119.914 -0.016 0.000 2.307 130 V HA -0.219 3.901 4.120 0.000 0.000 0.245 130 V C 2.528 178.614 176.094 -0.013 0.000 1.045 130 V CA 1.980 64.270 62.300 -0.017 0.000 1.024 130 V CB -0.549 31.263 31.823 -0.019 0.000 0.651 130 V HN 0.397 nan 8.190 nan 0.000 0.449 131 E N 0.612 120.806 120.200 -0.010 0.000 2.058 131 E HA -0.329 4.021 4.350 0.000 0.000 0.194 131 E C 2.236 178.832 176.600 -0.007 0.000 0.997 131 E CA 1.917 58.312 56.400 -0.007 0.000 0.801 131 E CB -0.256 29.441 29.700 -0.005 0.000 0.746 131 E HN 0.706 nan 8.360 nan 0.000 0.450 132 E N -0.030 120.166 120.200 -0.008 0.000 2.160 132 E HA -0.251 4.099 4.350 0.000 0.000 0.195 132 E C 1.879 178.474 176.600 -0.008 0.000 0.991 132 E CA 1.358 57.753 56.400 -0.007 0.000 0.810 132 E CB 0.126 29.821 29.700 -0.007 0.000 0.742 132 E HN 0.040 nan 8.360 nan 0.000 0.466 133 K N -0.077 120.317 120.400 -0.010 0.000 2.078 133 K HA 0.027 4.347 4.320 0.000 0.000 0.203 133 K C 1.661 178.255 176.600 -0.010 0.000 1.043 133 K CA 0.973 57.253 56.287 -0.011 0.000 0.960 133 K CB 0.429 32.921 32.500 -0.014 0.000 0.761 133 K HN -0.064 nan 8.250 nan 0.000 0.448 134 E N -1.150 119.044 120.200 -0.010 0.000 2.489 134 E HA 0.149 4.499 4.350 0.000 0.000 0.204 134 E C 0.486 177.082 176.600 -0.007 0.000 1.006 134 E CA 0.590 56.985 56.400 -0.009 0.000 0.936 134 E CB 1.231 30.924 29.700 -0.011 0.000 1.002 134 E HN 0.467 nan 8.360 nan 0.000 0.488 135 G N 2.077 110.873 108.800 -0.006 0.000 2.162 135 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 135 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 135 G C 0.405 175.302 174.900 -0.004 0.000 0.976 135 G CA 0.323 45.420 45.100 -0.004 0.000 0.655 135 G HN 0.272 nan 8.290 nan 0.000 0.533 136 I N 2.159 122.726 120.570 -0.005 0.000 2.347 136 I HA 0.231 4.401 4.170 0.000 0.000 0.294 136 I C -1.818 174.297 176.117 -0.003 0.000 1.090 136 I CA -2.029 59.269 61.300 -0.004 0.000 1.314 136 I CB 0.724 38.721 38.000 -0.005 0.000 1.423 136 I HN -0.141 nan 8.210 nan 0.000 0.503 137 P HA -0.041 nan 4.420 nan 0.000 0.261 137 P C -1.959 175.341 177.300 -0.001 0.000 1.165 137 P CA -0.628 62.471 63.100 -0.001 0.000 0.759 137 P CB 0.062 31.762 31.700 -0.000 0.000 0.772 138 P HA -0.191 nan 4.420 nan 0.000 0.223 138 P C 1.448 178.749 177.300 0.001 0.000 1.144 138 P CA 1.191 64.290 63.100 -0.001 0.000 0.783 138 P CB -0.026 31.674 31.700 0.000 0.000 0.771 139 Q N 0.223 120.024 119.800 0.001 0.000 2.123 139 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 139 Q C 1.891 177.892 176.000 0.002 0.000 0.966 139 Q CA 1.183 56.987 55.803 0.002 0.000 0.845 139 Q CB -0.109 28.631 28.738 0.002 0.000 0.907 139 Q HN 0.381 nan 8.270 nan 0.000 0.439 140 Q N -0.676 119.125 119.800 0.002 0.000 2.319 140 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 140 Q C -0.283 175.718 176.000 0.002 0.000 0.896 140 Q CA -0.176 55.628 55.803 0.002 0.000 0.942 140 Q CB 0.378 29.117 28.738 0.002 0.000 1.083 140 Q HN 0.261 nan 8.270 nan 0.000 0.510 141 Q N 1.697 121.498 119.800 0.001 0.000 2.296 141 Q HA 0.237 4.577 4.340 0.000 0.000 0.262 141 Q C -0.672 175.327 176.000 -0.001 0.000 0.981 141 Q CA -0.044 55.758 55.803 -0.001 0.000 0.905 141 Q CB 0.826 29.561 28.738 -0.003 0.000 1.186 141 Q HN 0.072 nan 8.270 nan 0.000 0.399 142 R N 3.426 123.927 120.500 0.001 0.000 2.371 142 R HA 0.407 4.747 4.340 0.000 0.000 0.312 142 R C -0.886 175.414 176.300 0.000 0.000 0.980 142 R CA -0.467 55.632 56.100 -0.001 0.000 0.867 142 R CB 0.602 30.904 30.300 0.002 0.000 1.163 142 R HN 0.581 nan 8.270 nan 0.000 0.492 143 L N 4.183 125.397 121.223 -0.015 0.000 2.289 143 L HA 0.501 4.841 4.340 0.000 0.000 0.285 143 L C -0.004 176.851 176.870 -0.026 0.000 1.049 143 L CA -0.546 54.284 54.840 -0.017 0.000 0.804 143 L CB 1.059 43.093 42.059 -0.043 0.000 1.195 143 L HN 0.281 nan 8.230 nan 0.000 0.428 144 I N 3.919 124.506 120.570 0.029 0.000 2.439 144 I HA 0.235 4.405 4.170 0.000 0.000 0.285 144 I C -1.053 175.135 176.117 0.119 0.000 1.021 144 I CA -0.550 60.768 61.300 0.030 0.000 1.091 144 I CB 1.571 39.588 38.000 0.029 0.000 1.242 144 I HN 0.427 nan 8.210 nan 0.000 0.439 145 Y N 5.088 125.335 120.300 -0.088 0.000 2.326 145 Y HA 0.351 4.901 4.550 0.000 0.000 0.331 145 Y C 0.784 176.677 175.900 -0.013 0.000 0.962 145 Y CA -0.955 57.123 58.100 -0.037 0.000 1.167 145 Y CB 1.490 39.906 38.460 -0.073 0.000 1.148 145 Y HN 0.673 nan 8.280 nan 0.000 0.463 146 S N 4.382 119.775 115.700 -0.511 0.000 3.524 146 S HA -0.175 4.295 4.470 0.000 0.000 0.377 146 S C 1.271 175.752 174.600 -0.199 0.000 0.949 146 S CA 1.446 59.394 58.200 -0.421 0.000 1.264 146 S CB -1.602 61.235 63.200 -0.606 0.000 0.918 146 S HN 1.918 nan 8.310 nan 0.000 0.517 147 G N 0.453 109.175 108.800 -0.130 0.000 2.609 147 G HA2 -0.370 3.590 3.960 0.000 0.000 0.235 147 G HA3 -0.370 3.590 3.960 0.000 0.000 0.235 147 G C 0.036 174.907 174.900 -0.049 0.000 1.177 147 G CA 0.697 45.750 45.100 -0.078 0.000 0.707 147 G HN 0.635 nan 8.290 nan 0.000 0.513 148 K N 2.418 122.795 120.400 -0.040 0.000 2.379 148 K HA 0.227 4.547 4.320 0.000 0.000 0.284 148 K C 0.770 177.332 176.600 -0.064 0.000 1.044 148 K CA 0.187 56.473 56.287 -0.002 0.000 0.974 148 K CB 0.736 33.295 32.500 0.097 0.000 0.962 148 K HN 0.828 nan 8.250 nan 0.000 0.474 149 Q N 3.284 123.056 119.800 -0.046 0.000 2.337 149 Q HA 0.263 4.603 4.340 0.000 0.000 0.255 149 Q C -0.238 175.678 176.000 -0.140 0.000 0.997 149 Q CA -0.263 55.495 55.803 -0.075 0.000 0.925 149 Q CB 0.421 29.142 28.738 -0.027 0.000 1.212 149 Q HN 0.380 nan 8.270 nan 0.000 0.436 150 M N 2.581 121.987 119.600 -0.323 0.000 2.250 150 M HA 0.041 4.521 4.480 0.000 0.000 0.337 150 M C 0.249 176.489 176.300 -0.099 0.000 1.161 150 M CA 0.179 55.158 55.300 -0.535 0.000 1.088 150 M CB 0.110 32.320 32.600 -0.650 0.000 1.639 150 M HN 0.632 nan 8.290 nan 0.000 0.447 151 N N 2.890 121.673 118.700 0.138 0.000 2.426 151 N HA 0.054 4.794 4.740 0.000 0.000 0.275 151 N C -0.665 174.931 175.510 0.145 0.000 1.019 151 N CA -0.345 52.795 53.050 0.150 0.000 0.941 151 N CB 1.029 39.633 38.487 0.195 0.000 1.123 151 N HN 0.595 nan 8.380 nan 0.000 0.486 152 D N 2.023 122.470 120.400 0.078 0.000 2.663 152 D HA -0.009 4.631 4.640 0.000 0.000 0.243 152 D C 0.412 176.749 176.300 0.061 0.000 1.218 152 D CA 0.145 54.183 54.000 0.064 0.000 0.846 152 D CB 0.547 41.367 40.800 0.033 0.000 1.014 152 D HN 0.519 nan 8.370 nan 0.000 0.476 153 E N 0.225 120.472 120.200 0.078 0.000 2.441 153 E HA 0.116 4.466 4.350 0.000 0.000 0.207 153 E C 0.519 177.151 176.600 0.053 0.000 0.803 153 E CA 0.327 56.759 56.400 0.053 0.000 1.240 153 E CB 0.597 30.324 29.700 0.044 0.000 1.233 153 E HN 0.048 nan 8.360 nan 0.000 0.590 154 K N -0.253 120.195 120.400 0.081 0.000 2.525 154 K HA 0.302 4.622 4.320 0.000 0.000 0.262 154 K C 0.161 176.796 176.600 0.058 0.000 1.049 154 K CA 0.306 56.612 56.287 0.032 0.000 0.961 154 K CB 0.379 32.854 32.500 -0.041 0.000 1.258 154 K HN 0.041 nan 8.250 nan 0.000 0.501 155 T N -2.332 112.228 114.554 0.010 0.000 2.896 155 T HA 0.398 4.748 4.350 0.000 0.000 0.297 155 T C 0.644 175.386 174.700 0.069 0.000 1.108 155 T CA -0.147 61.979 62.100 0.043 0.000 1.004 155 T CB 1.596 70.467 68.868 0.006 0.000 1.159 155 T HN 0.492 nan 8.240 nan 0.000 0.499 156 A N 1.842 124.708 122.820 0.078 0.000 2.054 156 A HA 0.028 4.349 4.320 0.000 0.000 0.223 156 A C 2.411 180.021 177.584 0.042 0.000 1.169 156 A CA 2.752 54.829 52.037 0.067 0.000 0.655 156 A CB -1.301 17.702 19.000 0.005 0.000 0.812 156 A HN 1.235 nan 8.150 nan 0.000 0.462 157 A N -0.107 122.718 122.820 0.009 0.000 1.854 157 A HA -0.068 4.252 4.320 0.000 0.000 0.214 157 A C 1.697 179.259 177.584 -0.036 0.000 1.192 157 A CA 1.640 53.673 52.037 -0.008 0.000 0.611 157 A CB -0.672 18.317 19.000 -0.018 0.000 0.832 157 A HN 0.432 nan 8.150 nan 0.000 0.442 158 D N -1.027 119.303 120.400 -0.116 0.000 2.191 158 D HA -0.195 4.445 4.640 0.000 0.000 0.195 158 D C 0.713 176.802 176.300 -0.352 0.000 1.003 158 D CA 1.602 55.435 54.000 -0.280 0.000 0.867 158 D CB -0.385 40.146 40.800 -0.449 0.000 0.926 158 D HN 0.694 nan 8.370 nan 0.000 0.450 159 Y N -0.209 120.132 120.300 0.068 0.000 2.583 159 Y HA 0.235 4.785 4.550 0.000 0.000 0.294 159 Y C 0.230 176.252 175.900 0.203 0.000 1.170 159 Y CA -0.399 57.789 58.100 0.146 0.000 1.265 159 Y CB -0.031 38.544 38.460 0.193 0.000 1.119 159 Y HN -0.243 nan 8.280 nan 0.000 0.522 160 K N 0.401 120.911 120.400 0.184 0.000 3.012 160 K HA -0.237 4.083 4.320 0.000 0.000 0.259 160 K C -0.307 176.402 176.600 0.182 0.000 0.989 160 K CA 0.459 56.845 56.287 0.166 0.000 0.728 160 K CB -1.634 30.972 32.500 0.176 0.000 1.260 160 K HN 0.467 nan 8.250 nan 0.000 0.480 161 I N 1.557 122.159 120.570 0.053 0.000 2.529 161 I HA 0.197 4.367 4.170 0.000 0.000 0.284 161 I C 0.349 176.418 176.117 -0.080 0.000 1.082 161 I CA -0.403 60.784 61.300 -0.188 0.000 1.406 161 I CB 0.459 38.288 38.000 -0.285 0.000 1.405 161 I HN 0.122 nan 8.210 nan 0.000 0.548 162 L N 3.975 125.150 121.223 -0.080 0.000 2.892 162 L HA 0.779 5.119 4.340 0.000 0.000 0.269 162 L C 0.463 177.317 176.870 -0.026 0.000 1.058 162 L CA -0.521 54.301 54.840 -0.030 0.000 0.923 162 L CB 0.155 42.219 42.059 0.010 0.000 1.518 162 L HN 0.653 nan 8.230 nan 0.000 0.402 163 G N 0.278 109.070 108.800 -0.013 0.000 2.651 163 G HA2 -0.214 3.746 3.960 0.000 0.000 0.387 163 G HA3 -0.214 3.746 3.960 0.000 0.000 0.387 163 G C 0.708 175.600 174.900 -0.014 0.000 1.291 163 G CA 0.984 46.080 45.100 -0.007 0.000 0.958 163 G HN 1.809 nan 8.290 nan 0.000 0.549 164 G N 0.032 108.833 108.800 0.000 0.000 3.530 164 G HA2 0.445 4.405 3.960 0.000 0.000 0.269 164 G HA3 0.445 4.405 3.960 0.000 0.000 0.269 164 G C 0.623 175.530 174.900 0.012 0.000 1.314 164 G CA 0.984 46.084 45.100 0.000 0.000 1.441 164 G HN 0.691 nan 8.290 nan 0.000 0.595 165 S N -0.705 114.993 115.700 -0.004 0.000 2.589 165 S HA 0.355 4.825 4.470 0.000 0.000 0.265 165 S C 0.323 174.928 174.600 0.008 0.000 1.342 165 S CA -0.105 58.112 58.200 0.028 0.000 1.005 165 S CB 1.464 64.584 63.200 -0.133 0.000 0.909 165 S HN 0.654 nan 8.310 nan 0.000 0.555 166 V N 1.090 121.070 119.914 0.111 0.000 2.409 166 V HA 0.547 4.667 4.120 0.000 0.000 0.290 166 V C -0.635 175.519 176.094 0.101 0.000 1.017 166 V CA -0.804 61.522 62.300 0.042 0.000 0.841 166 V CB 0.568 32.407 31.823 0.026 0.000 1.003 166 V HN 0.661 nan 8.190 nan 0.000 0.426 167 L N 4.200 125.409 121.223 -0.024 0.000 2.375 167 L HA 0.605 4.945 4.340 0.000 0.000 0.271 167 L C -0.206 176.608 176.870 -0.092 0.000 1.107 167 L CA -0.278 54.579 54.840 0.028 0.000 0.806 167 L CB 0.845 42.875 42.059 -0.047 0.000 1.146 167 L HN 0.694 nan 8.230 nan 0.000 0.447 168 H N 2.100 121.196 119.070 0.044 0.000 2.495 168 H HA 0.461 5.017 4.556 0.000 0.000 0.348 168 H C -0.702 174.628 175.328 0.002 0.000 1.113 168 H CA -0.451 55.609 56.048 0.020 0.000 1.195 168 H CB 1.797 31.570 29.762 0.019 0.000 1.521 168 H HN 0.374 nan 8.280 nan 0.000 0.509 169 L N 3.983 125.261 121.223 0.090 0.000 2.260 169 L HA 0.354 4.694 4.340 0.000 0.000 0.289 169 L C -0.286 176.623 176.870 0.066 0.000 1.057 169 L CA -0.413 54.457 54.840 0.051 0.000 0.811 169 L CB 0.848 42.918 42.059 0.018 0.000 1.184 169 L HN 0.343 nan 8.230 nan 0.000 0.429 170 V N 5.340 125.281 119.914 0.046 0.000 3.229 170 V HA 0.707 4.827 4.120 0.000 0.000 0.310 170 V C -1.177 174.927 176.094 0.017 0.000 1.206 170 V CA -0.620 61.699 62.300 0.032 0.000 1.051 170 V CB 2.626 34.461 31.823 0.021 0.000 1.183 170 V HN 0.556 nan 8.190 nan 0.000 0.466 171 L N 1.902 123.131 121.223 0.010 0.000 2.643 171 L HA 0.582 4.922 4.340 0.000 0.000 0.256 171 L C -0.894 175.978 176.870 0.003 0.000 0.931 171 L CA -0.279 54.565 54.840 0.006 0.000 0.895 171 L CB 1.908 43.971 42.059 0.008 0.000 1.430 171 L HN 0.807 nan 8.230 nan 0.000 0.419 172 R N 3.124 123.625 120.500 0.002 0.000 2.664 172 R HA 0.916 5.256 4.340 0.000 0.000 0.286 172 R C -1.627 174.673 176.300 0.001 0.000 0.967 172 R CA -0.579 55.521 56.100 0.000 0.000 0.933 172 R CB 1.329 31.629 30.300 -0.000 0.000 1.146 172 R HN 0.714 nan 8.270 nan 0.000 0.468 173 L N 3.596 124.819 121.223 0.000 0.000 2.342 173 L HA 0.534 4.874 4.340 0.000 0.000 0.271 173 L C 1.043 177.914 176.870 0.000 0.000 1.008 173 L CA -0.779 54.062 54.840 0.001 0.000 0.818 173 L CB 2.208 44.267 42.059 0.001 0.000 1.296 173 L HN 0.721 nan 8.230 nan 0.000 0.427 174 R N 1.171 121.672 120.500 0.001 0.000 2.090 174 R HA 0.132 4.472 4.340 0.000 0.000 0.219 174 R C 1.132 177.433 176.300 0.000 0.000 1.100 174 R CA 0.506 56.606 56.100 0.001 0.000 0.991 174 R CB -0.157 30.144 30.300 0.001 0.000 0.893 174 R HN 0.808 nan 8.270 nan 0.000 0.443 175 G N -0.115 108.686 108.800 0.000 0.000 2.661 175 G HA2 0.371 4.331 3.960 0.000 0.000 0.272 175 G HA3 0.371 4.331 3.960 0.000 0.000 0.272 175 G C -0.007 174.893 174.900 -0.000 0.000 1.296 175 G CA 0.247 45.347 45.100 0.000 0.000 0.998 175 G HN 0.414 nan 8.290 nan 0.000 0.553 176 G N 0.000 108.800 108.800 -0.000 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 45.100 45.100 -0.000 0.000 0.000 176 G HN 0.000 nan 8.290 nan 0.000 0.000