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 3dbh_1_K DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LRLRGG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.288 176.300 -0.020 0.000 0.000 101 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 101 M CB 0.000 32.590 32.600 -0.017 0.000 0.000 102 L N 6.421 127.633 121.223 -0.018 0.000 2.282 102 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 102 L C -0.259 176.594 176.870 -0.029 0.000 1.075 102 L CA -0.194 54.633 54.840 -0.022 0.000 0.839 102 L CB 0.556 42.606 42.059 -0.016 0.000 1.219 102 L HN 0.636 nan 8.230 nan 0.000 0.434 103 I N 1.005 121.550 120.570 -0.042 0.000 3.078 103 I HA 0.594 4.764 4.170 -0.000 0.000 0.318 103 I C -0.362 175.722 176.117 -0.055 0.000 1.016 103 I CA -0.714 60.551 61.300 -0.057 0.000 1.130 103 I CB 0.759 38.704 38.000 -0.092 0.000 1.397 103 I HN 0.332 nan 8.210 nan 0.000 0.570 104 K N 1.740 122.102 120.400 -0.065 0.000 2.427 104 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 104 K C -1.569 174.971 176.600 -0.100 0.000 0.931 104 K CA -0.968 55.277 56.287 -0.069 0.000 0.793 104 K CB 2.617 35.082 32.500 -0.058 0.000 1.211 104 K HN 0.600 nan 8.250 nan 0.000 0.426 105 V N 2.011 121.867 119.914 -0.098 0.000 2.540 105 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 105 V C -1.212 174.810 176.094 -0.121 0.000 1.035 105 V CA -0.623 61.607 62.300 -0.116 0.000 0.873 105 V CB 1.458 33.234 31.823 -0.077 0.000 0.992 105 V HN 0.648 nan 8.190 nan 0.000 0.428 106 K N 4.349 124.643 120.400 -0.176 0.000 2.211 106 K HA 0.442 4.762 4.320 -0.000 0.000 0.275 106 K C 0.157 176.738 176.600 -0.032 0.000 1.024 106 K CA -0.404 55.813 56.287 -0.117 0.000 0.887 106 K CB 1.586 33.984 32.500 -0.169 0.000 1.084 106 K HN 0.868 nan 8.250 nan 0.000 0.463 107 T N 2.081 116.626 114.554 -0.014 0.000 2.734 107 T HA -0.015 4.335 4.350 -0.000 0.000 0.314 107 T C 1.083 175.796 174.700 0.022 0.000 1.057 107 T CA -0.287 61.815 62.100 0.002 0.000 1.047 107 T CB 0.315 69.182 68.868 -0.001 0.000 0.991 107 T HN 0.316 nan 8.240 nan 0.000 0.540 108 L N 2.427 123.662 121.223 0.020 0.000 2.711 108 L HA 0.130 4.470 4.340 -0.000 0.000 0.242 108 L C 1.933 178.816 176.870 0.022 0.000 1.153 108 L CA 1.314 56.169 54.840 0.025 0.000 0.898 108 L CB -1.015 41.054 42.059 0.017 0.000 1.044 108 L HN 0.921 nan 8.230 nan 0.000 0.437 109 T N -5.941 108.625 114.554 0.020 0.000 3.144 109 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 109 T C 1.208 175.921 174.700 0.020 0.000 0.966 109 T CA 0.361 62.471 62.100 0.017 0.000 0.907 109 T CB 0.422 69.296 68.868 0.010 0.000 1.152 109 T HN 0.293 nan 8.240 nan 0.000 0.532 110 G N 1.974 110.791 108.800 0.027 0.000 2.195 110 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 110 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 110 G C -0.019 174.887 174.900 0.010 0.000 0.984 110 G CA 0.201 45.319 45.100 0.029 0.000 0.633 110 G HN 0.840 nan 8.290 nan 0.000 0.525 111 K N 1.408 121.810 120.400 0.004 0.000 2.436 111 K HA 0.290 4.610 4.320 -0.000 0.000 0.282 111 K C 0.188 176.779 176.600 -0.016 0.000 1.044 111 K CA 0.197 56.482 56.287 -0.004 0.000 1.028 111 K CB 0.199 32.697 32.500 -0.004 0.000 0.919 111 K HN 0.463 nan 8.250 nan 0.000 0.474 112 E N 6.475 126.662 120.200 -0.021 0.000 2.151 112 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 112 E C -0.693 175.887 176.600 -0.033 0.000 0.936 112 E CA -0.839 55.538 56.400 -0.038 0.000 0.777 112 E CB 0.803 30.477 29.700 -0.044 0.000 1.108 112 E HN 0.642 nan 8.360 nan 0.000 0.401 113 I N 1.028 121.574 120.570 -0.039 0.000 2.404 113 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 113 I C -0.313 175.782 176.117 -0.036 0.000 0.992 113 I CA -0.882 60.398 61.300 -0.032 0.000 1.149 113 I CB 1.709 39.692 38.000 -0.027 0.000 1.315 113 I HN 0.404 nan 8.210 nan 0.000 0.446 114 E N 6.312 126.495 120.200 -0.029 0.000 2.289 114 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 114 E C -0.871 175.712 176.600 -0.028 0.000 1.032 114 E CA -0.352 56.031 56.400 -0.029 0.000 0.854 114 E CB 2.295 31.982 29.700 -0.022 0.000 1.046 114 E HN 0.576 nan 8.360 nan 0.000 0.409 115 I N 1.904 122.454 120.570 -0.032 0.000 2.769 115 I HA 0.145 4.315 4.170 -0.000 0.000 0.298 115 I C -0.633 175.466 176.117 -0.029 0.000 1.128 115 I CA -0.870 60.412 61.300 -0.030 0.000 1.031 115 I CB 2.316 40.295 38.000 -0.034 0.000 1.235 115 I HN 0.301 nan 8.210 nan 0.000 0.423 116 D N 6.481 126.867 120.400 -0.023 0.000 2.317 116 D HA 0.568 5.208 4.640 -0.000 0.000 0.252 116 D C -0.577 175.709 176.300 -0.022 0.000 1.174 116 D CA 0.449 54.437 54.000 -0.021 0.000 0.866 116 D CB 1.138 41.929 40.800 -0.015 0.000 1.127 116 D HN 0.228 nan 8.370 nan 0.000 0.467 117 I N 1.184 121.739 120.570 -0.024 0.000 3.006 117 I HA 0.258 4.428 4.170 -0.000 0.000 0.306 117 I C -0.336 175.768 176.117 -0.020 0.000 1.250 117 I CA -0.814 60.471 61.300 -0.024 0.000 0.996 117 I CB 2.627 40.606 38.000 -0.034 0.000 1.261 117 I HN 0.051 nan 8.210 nan 0.000 0.442 118 E N 3.857 124.047 120.200 -0.016 0.000 2.248 118 E HA 0.303 4.653 4.350 -0.000 0.000 0.267 118 E C -2.132 174.461 176.600 -0.012 0.000 0.877 118 E CA -1.694 54.698 56.400 -0.013 0.000 0.759 118 E CB 2.335 32.029 29.700 -0.009 0.000 1.182 118 E HN 0.242 nan 8.360 nan 0.000 0.418 119 P HA -0.242 nan 4.420 nan 0.000 0.222 119 P C 1.064 178.361 177.300 -0.006 0.000 1.139 119 P CA 1.408 64.503 63.100 -0.008 0.000 0.790 119 P CB 0.233 31.930 31.700 -0.006 0.000 0.757 120 T N -2.651 111.900 114.554 -0.006 0.000 3.040 120 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 120 T C 0.204 174.904 174.700 -0.001 0.000 1.064 120 T CA -0.035 62.062 62.100 -0.004 0.000 1.110 120 T CB -0.670 68.195 68.868 -0.005 0.000 0.921 120 T HN 0.029 nan 8.240 nan 0.000 0.480 121 D N 2.506 122.906 120.400 -0.001 0.000 2.472 121 D HA 0.147 4.787 4.640 -0.000 0.000 0.237 121 D C 0.346 176.653 176.300 0.011 0.000 1.141 121 D CA 0.541 54.542 54.000 0.002 0.000 0.875 121 D CB 0.684 41.482 40.800 -0.003 0.000 1.192 121 D HN 0.317 nan 8.370 nan 0.000 0.450 122 K N 0.836 121.245 120.400 0.015 0.000 2.149 122 K HA 0.130 4.450 4.320 -0.000 0.000 0.245 122 K C 0.887 177.507 176.600 0.035 0.000 1.024 122 K CA -0.741 55.563 56.287 0.029 0.000 0.899 122 K CB 0.768 33.283 32.500 0.025 0.000 1.038 122 K HN 0.145 nan 8.250 nan 0.000 0.496 123 V N 1.119 121.068 119.914 0.059 0.000 2.427 123 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 123 V C 2.272 178.379 176.094 0.022 0.000 1.051 123 V CA 1.716 64.044 62.300 0.047 0.000 1.048 123 V CB -0.618 31.251 31.823 0.076 0.000 0.666 123 V HN 0.841 nan 8.190 nan 0.000 0.456 124 E N 0.401 120.617 120.200 0.026 0.000 2.171 124 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 124 E C 2.398 179.002 176.600 0.007 0.000 0.997 124 E CA 1.564 57.974 56.400 0.016 0.000 0.810 124 E CB -0.031 29.680 29.700 0.018 0.000 0.738 124 E HN 0.529 nan 8.360 nan 0.000 0.467 125 R N 0.088 120.592 120.500 0.006 0.000 2.140 125 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 125 R C 2.449 178.746 176.300 -0.006 0.000 1.059 125 R CA 0.491 56.591 56.100 0.000 0.000 1.000 125 R CB -0.027 30.273 30.300 0.000 0.000 0.910 125 R HN 0.205 nan 8.270 nan 0.000 0.455 126 I N 1.249 121.814 120.570 -0.008 0.000 2.264 126 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 126 I C 2.005 178.110 176.117 -0.019 0.000 1.111 126 I CA 1.539 62.828 61.300 -0.019 0.000 1.382 126 I CB -0.213 37.771 38.000 -0.027 0.000 1.060 126 I HN 0.179 nan 8.210 nan 0.000 0.418 127 K N 0.591 120.983 120.400 -0.013 0.000 2.097 127 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 127 K C 1.985 178.579 176.600 -0.010 0.000 1.050 127 K CA 1.271 57.550 56.287 -0.012 0.000 0.938 127 K CB -0.112 32.383 32.500 -0.008 0.000 0.718 127 K HN 0.394 nan 8.250 nan 0.000 0.442 128 E N 0.358 120.553 120.200 -0.007 0.000 2.072 128 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 128 E C 2.070 178.665 176.600 -0.009 0.000 0.985 128 E CA 0.633 57.029 56.400 -0.006 0.000 0.801 128 E CB 0.117 29.814 29.700 -0.004 0.000 0.750 128 E HN 0.151 nan 8.360 nan 0.000 0.452 129 R N 0.528 121.021 120.500 -0.011 0.000 2.091 129 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 129 R C 2.361 178.652 176.300 -0.016 0.000 1.136 129 R CA 0.812 56.904 56.100 -0.014 0.000 0.959 129 R CB -1.034 29.256 30.300 -0.018 0.000 0.856 129 R HN 0.146 nan 8.270 nan 0.000 0.437 130 V N 1.154 121.057 119.914 -0.017 0.000 2.358 130 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 130 V C 2.493 178.579 176.094 -0.013 0.000 1.047 130 V CA 1.855 64.144 62.300 -0.018 0.000 1.035 130 V CB -0.466 31.345 31.823 -0.020 0.000 0.658 130 V HN 0.389 nan 8.190 nan 0.000 0.452 131 E N 0.235 120.429 120.200 -0.010 0.000 2.085 131 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 131 E C 2.209 178.804 176.600 -0.008 0.000 0.994 131 E CA 1.696 58.092 56.400 -0.008 0.000 0.801 131 E CB -0.172 29.525 29.700 -0.006 0.000 0.743 131 E HN 0.680 nan 8.360 nan 0.000 0.453 132 E N 0.171 120.366 120.200 -0.008 0.000 2.108 132 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 132 E C 1.898 178.493 176.600 -0.008 0.000 1.022 132 E CA 1.907 58.302 56.400 -0.008 0.000 0.823 132 E CB 0.097 29.791 29.700 -0.009 0.000 0.744 132 E HN 0.191 nan 8.360 nan 0.000 0.456 133 K N -0.796 119.598 120.400 -0.010 0.000 2.166 133 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 133 K C 1.910 178.505 176.600 -0.009 0.000 1.052 133 K CA 0.888 57.169 56.287 -0.010 0.000 0.969 133 K CB 0.194 32.687 32.500 -0.012 0.000 0.761 133 K HN -0.080 nan 8.250 nan 0.000 0.459 134 E N -0.690 119.505 120.200 -0.009 0.000 2.340 134 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 134 E C 0.426 177.023 176.600 -0.005 0.000 0.961 134 E CA 0.605 57.000 56.400 -0.007 0.000 0.905 134 E CB 1.013 30.708 29.700 -0.008 0.000 0.884 134 E HN 0.327 nan 8.360 nan 0.000 0.491 135 G N 0.929 109.726 108.800 -0.005 0.000 2.142 135 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 135 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 135 G C -0.016 174.882 174.900 -0.003 0.000 1.015 135 G CA 0.223 45.321 45.100 -0.004 0.000 0.716 135 G HN 0.203 nan 8.290 nan 0.000 0.508 136 I N 1.332 121.899 120.570 -0.004 0.000 2.291 136 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 136 I C -1.987 174.129 176.117 -0.003 0.000 1.050 136 I CA -2.342 58.956 61.300 -0.003 0.000 1.245 136 I CB 1.357 39.355 38.000 -0.004 0.000 1.405 136 I HN -0.158 nan 8.210 nan 0.000 0.478 137 P HA -0.032 nan 4.420 nan 0.000 0.257 137 P C -1.966 175.333 177.300 -0.001 0.000 1.162 137 P CA -0.581 62.519 63.100 -0.001 0.000 0.762 137 P CB 0.097 31.797 31.700 -0.000 0.000 0.753 138 P HA -0.236 nan 4.420 nan 0.000 0.218 138 P C 1.312 178.612 177.300 0.000 0.000 1.146 138 P CA 1.473 64.572 63.100 -0.001 0.000 0.813 138 P CB -0.297 31.402 31.700 -0.001 0.000 0.778 139 Q N 0.191 119.992 119.800 0.001 0.000 2.291 139 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 139 Q C 1.591 177.592 176.000 0.002 0.000 0.970 139 Q CA 0.971 56.775 55.803 0.002 0.000 0.876 139 Q CB -0.781 27.959 28.738 0.003 0.000 0.935 139 Q HN 0.476 nan 8.270 nan 0.000 0.455 140 Q N 0.168 119.969 119.800 0.001 0.000 2.198 140 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 140 Q C -0.227 175.773 176.000 0.001 0.000 0.848 140 Q CA -0.256 55.548 55.803 0.002 0.000 0.974 140 Q CB 0.460 29.198 28.738 0.002 0.000 1.115 140 Q HN 0.272 nan 8.270 nan 0.000 0.494 141 Q N 1.563 121.363 119.800 0.000 0.000 2.274 141 Q HA 0.338 4.678 4.340 -0.000 0.000 0.256 141 Q C -0.715 175.284 176.000 -0.002 0.000 0.927 141 Q CA -0.349 55.453 55.803 -0.001 0.000 0.939 141 Q CB 1.061 29.796 28.738 -0.004 0.000 1.201 141 Q HN 0.094 nan 8.270 nan 0.000 0.426 142 R N 3.353 123.852 120.500 -0.001 0.000 2.371 142 R HA 0.401 4.741 4.340 -0.000 0.000 0.312 142 R C -0.911 175.388 176.300 -0.003 0.000 0.980 142 R CA -0.450 55.648 56.100 -0.003 0.000 0.867 142 R CB 0.657 30.958 30.300 0.001 0.000 1.163 142 R HN 0.576 nan 8.270 nan 0.000 0.492 143 L N 4.022 125.234 121.223 -0.019 0.000 2.312 143 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 143 L C -0.154 176.700 176.870 -0.026 0.000 1.070 143 L CA -0.783 54.045 54.840 -0.020 0.000 0.805 143 L CB 1.027 43.056 42.059 -0.049 0.000 1.174 143 L HN 0.326 nan 8.230 nan 0.000 0.434 144 I N 3.434 124.024 120.570 0.033 0.000 2.465 144 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 144 I C -1.081 175.125 176.117 0.150 0.000 1.014 144 I CA -0.310 61.016 61.300 0.043 0.000 1.093 144 I CB 1.699 39.721 38.000 0.037 0.000 1.267 144 I HN 0.268 nan 8.210 nan 0.000 0.431 145 Y N 4.654 124.910 120.300 -0.074 0.000 2.386 145 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 145 Y C 0.675 176.570 175.900 -0.008 0.000 1.002 145 Y CA -1.118 56.965 58.100 -0.028 0.000 1.068 145 Y CB 1.994 40.410 38.460 -0.072 0.000 1.203 145 Y HN 0.628 nan 8.280 nan 0.000 0.443 146 S N 3.407 118.787 115.700 -0.533 0.000 3.477 146 S HA -0.232 4.238 4.470 -0.000 0.000 0.357 146 S C 1.253 175.761 174.600 -0.154 0.000 1.083 146 S CA 1.772 59.746 58.200 -0.377 0.000 1.042 146 S CB -1.702 61.253 63.200 -0.408 0.000 0.911 146 S HN 2.110 nan 8.310 nan 0.000 0.490 147 G N -0.104 108.633 108.800 -0.106 0.000 2.253 147 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 147 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 147 G C -0.112 174.772 174.900 -0.027 0.000 0.998 147 G CA 0.594 45.658 45.100 -0.060 0.000 0.621 147 G HN 0.678 nan 8.290 nan 0.000 0.524 148 K N 1.257 121.650 120.400 -0.012 0.000 2.205 148 K HA 0.426 4.746 4.320 -0.000 0.000 0.279 148 K C 0.493 177.062 176.600 -0.051 0.000 1.027 148 K CA -0.272 56.026 56.287 0.018 0.000 0.932 148 K CB 0.858 33.433 32.500 0.125 0.000 1.032 148 K HN 0.605 nan 8.250 nan 0.000 0.466 149 Q N 3.019 122.797 119.800 -0.036 0.000 2.377 149 Q HA 0.251 4.591 4.340 -0.000 0.000 0.249 149 Q C -0.563 175.358 176.000 -0.131 0.000 1.005 149 Q CA -0.410 55.349 55.803 -0.073 0.000 0.912 149 Q CB 0.671 29.394 28.738 -0.025 0.000 1.223 149 Q HN 0.455 nan 8.270 nan 0.000 0.459 150 M N 3.594 123.004 119.600 -0.317 0.000 2.504 150 M HA -0.068 4.412 4.480 -0.000 0.000 0.378 150 M C 0.248 176.504 176.300 -0.072 0.000 1.706 150 M CA 0.411 55.440 55.300 -0.453 0.000 1.036 150 M CB -0.118 32.200 32.600 -0.469 0.000 2.129 150 M HN 0.633 nan 8.290 nan 0.000 0.474 151 N N 4.595 123.373 118.700 0.130 0.000 2.420 151 N HA -0.034 4.706 4.740 -0.000 0.000 0.262 151 N C -0.421 175.167 175.510 0.131 0.000 1.144 151 N CA -0.170 52.962 53.050 0.137 0.000 0.952 151 N CB 0.707 39.300 38.487 0.177 0.000 1.081 151 N HN 0.585 nan 8.380 nan 0.000 0.480 152 D N 2.432 122.873 120.400 0.069 0.000 2.948 152 D HA -0.045 4.595 4.640 -0.000 0.000 0.241 152 D C 0.225 176.558 176.300 0.055 0.000 1.198 152 D CA 0.153 54.188 54.000 0.057 0.000 0.926 152 D CB 0.348 41.166 40.800 0.029 0.000 1.151 152 D HN 0.532 nan 8.370 nan 0.000 0.441 153 E N -0.311 119.932 120.200 0.071 0.000 2.655 153 E HA 0.107 4.457 4.350 -0.000 0.000 0.212 153 E C 0.024 176.653 176.600 0.048 0.000 0.927 153 E CA -0.002 56.427 56.400 0.048 0.000 1.406 153 E CB 0.620 30.343 29.700 0.038 0.000 1.385 153 E HN 0.079 nan 8.360 nan 0.000 0.748 154 K N -0.537 119.912 120.400 0.081 0.000 2.520 154 K HA 0.486 4.806 4.320 -0.000 0.000 0.256 154 K C -0.211 176.426 176.600 0.061 0.000 1.033 154 K CA -0.480 55.833 56.287 0.044 0.000 1.007 154 K CB 1.080 33.588 32.500 0.014 0.000 1.330 154 K HN -0.108 nan 8.250 nan 0.000 0.507 155 T N -0.966 113.595 114.554 0.012 0.000 2.907 155 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 155 T C 0.773 175.515 174.700 0.070 0.000 1.043 155 T CA -0.195 61.925 62.100 0.034 0.000 1.003 155 T CB 1.606 70.472 68.868 -0.003 0.000 1.084 155 T HN 0.558 nan 8.240 nan 0.000 0.483 156 A N 2.471 125.337 122.820 0.077 0.000 1.927 156 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 156 A C 2.455 180.070 177.584 0.052 0.000 1.185 156 A CA 2.506 54.588 52.037 0.076 0.000 0.639 156 A CB -1.199 17.804 19.000 0.004 0.000 0.820 156 A HN 1.072 nan 8.150 nan 0.000 0.451 157 A N -0.365 122.462 122.820 0.011 0.000 2.019 157 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 157 A C 1.649 179.214 177.584 -0.031 0.000 1.164 157 A CA 1.749 53.784 52.037 -0.004 0.000 0.644 157 A CB -0.477 18.515 19.000 -0.013 0.000 0.805 157 A HN 0.501 nan 8.150 nan 0.000 0.449 158 D N -1.114 119.227 120.400 -0.098 0.000 2.144 158 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 158 D C 0.883 177.009 176.300 -0.289 0.000 0.978 158 D CA 1.253 55.103 54.000 -0.249 0.000 0.833 158 D CB -0.339 40.200 40.800 -0.435 0.000 0.961 158 D HN 0.692 nan 8.370 nan 0.000 0.470 159 Y N 0.348 120.681 120.300 0.054 0.000 2.461 159 Y HA 0.163 4.713 4.550 -0.000 0.000 0.277 159 Y C 0.372 176.380 175.900 0.180 0.000 1.182 159 Y CA -0.171 58.005 58.100 0.126 0.000 1.276 159 Y CB 0.051 38.601 38.460 0.151 0.000 1.087 159 Y HN -0.220 nan 8.280 nan 0.000 0.519 160 K N -0.010 120.500 120.400 0.184 0.000 3.129 160 K HA -0.221 4.099 4.320 -0.000 0.000 0.273 160 K C -0.463 176.230 176.600 0.156 0.000 1.123 160 K CA 0.418 56.802 56.287 0.162 0.000 0.800 160 K CB -2.209 30.403 32.500 0.186 0.000 1.238 160 K HN 0.387 nan 8.250 nan 0.000 0.492 161 I N 1.772 122.354 120.570 0.021 0.000 2.598 161 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 161 I C 1.082 177.161 176.117 -0.063 0.000 1.140 161 I CA 0.229 61.422 61.300 -0.178 0.000 1.420 161 I CB 0.257 38.096 38.000 -0.270 0.000 1.387 161 I HN 0.135 nan 8.210 nan 0.000 0.553 162 L N 4.200 125.398 121.223 -0.041 0.000 2.348 162 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 162 L C 1.667 178.530 176.870 -0.013 0.000 1.208 162 L CA -0.598 54.239 54.840 -0.005 0.000 1.241 162 L CB 0.096 42.175 42.059 0.034 0.000 1.742 162 L HN 0.644 nan 8.230 nan 0.000 0.544 163 G N -0.012 108.790 108.800 0.003 0.000 2.912 163 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 163 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 163 G C 1.001 175.901 174.900 -0.001 0.000 1.341 163 G CA 0.946 46.046 45.100 0.001 0.000 0.794 163 G HN 0.778 nan 8.290 nan 0.000 0.691 164 G N -0.034 108.774 108.800 0.014 0.000 3.327 164 G HA2 0.363 4.323 3.960 -0.000 0.000 0.240 164 G HA3 0.363 4.323 3.960 -0.000 0.000 0.240 164 G C 0.586 175.504 174.900 0.030 0.000 1.222 164 G CA 0.480 45.589 45.100 0.015 0.000 0.871 164 G HN 0.439 nan 8.290 nan 0.000 0.525 165 S N -0.298 115.420 115.700 0.030 0.000 2.558 165 S HA 0.214 4.684 4.470 -0.000 0.000 0.293 165 S C 0.254 174.876 174.600 0.037 0.000 1.292 165 S CA -0.083 58.160 58.200 0.072 0.000 1.063 165 S CB 1.602 64.771 63.200 -0.052 0.000 0.831 165 S HN 0.088 nan 8.310 nan 0.000 0.499 166 V N 5.126 125.127 119.914 0.146 0.000 2.417 166 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 166 V C -0.056 176.095 176.094 0.095 0.000 1.024 166 V CA -0.611 61.713 62.300 0.040 0.000 0.861 166 V CB 1.042 32.869 31.823 0.007 0.000 0.985 166 V HN 0.671 nan 8.190 nan 0.000 0.436 167 L N 4.344 125.524 121.223 -0.072 0.000 2.330 167 L HA 0.678 5.018 4.340 -0.000 0.000 0.271 167 L C -0.913 175.845 176.870 -0.186 0.000 1.013 167 L CA -0.787 54.057 54.840 0.007 0.000 0.816 167 L CB 1.826 43.856 42.059 -0.049 0.000 1.287 167 L HN 0.652 nan 8.230 nan 0.000 0.435 168 H N 1.443 120.539 119.070 0.044 0.000 2.547 168 H HA 0.470 5.026 4.556 -0.000 0.000 0.342 168 H C -0.668 174.662 175.328 0.003 0.000 1.048 168 H CA -0.522 55.538 56.048 0.019 0.000 1.204 168 H CB 1.668 31.440 29.762 0.017 0.000 1.493 168 H HN 0.348 nan 8.280 nan 0.000 0.511 169 L N 3.062 124.341 121.223 0.094 0.000 2.397 169 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 169 L C -0.200 176.707 176.870 0.061 0.000 1.148 169 L CA -0.190 54.680 54.840 0.051 0.000 0.825 169 L CB 0.676 42.749 42.059 0.024 0.000 1.117 169 L HN 0.349 nan 8.230 nan 0.000 0.456 170 V N 3.189 123.125 119.914 0.036 0.000 3.182 170 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 170 V C -1.219 174.882 176.094 0.013 0.000 1.240 170 V CA -0.614 61.701 62.300 0.025 0.000 1.063 170 V CB 2.915 34.750 31.823 0.019 0.000 1.076 170 V HN 0.484 nan 8.190 nan 0.000 0.446 171 L N 1.741 122.969 121.223 0.007 0.000 2.582 171 L HA 0.648 4.988 4.340 -0.000 0.000 0.257 171 L C -0.893 175.978 176.870 0.001 0.000 0.974 171 L CA -0.302 54.541 54.840 0.004 0.000 0.851 171 L CB 2.161 44.223 42.059 0.005 0.000 1.424 171 L HN 0.685 nan 8.230 nan 0.000 0.412 172 R N 2.430 122.931 120.500 0.001 0.000 2.513 172 R HA 0.821 5.161 4.340 -0.000 0.000 0.301 172 R C -1.625 174.676 176.300 0.000 0.000 0.968 172 R CA -0.602 55.498 56.100 -0.001 0.000 0.872 172 R CB 1.266 31.566 30.300 -0.001 0.000 1.177 172 R HN 0.596 nan 8.270 nan 0.000 0.444 173 L N 3.349 124.572 121.223 -0.000 0.000 2.358 173 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 173 L C 1.369 178.239 176.870 -0.000 0.000 1.032 173 L CA -0.527 54.313 54.840 0.000 0.000 0.805 173 L CB 1.513 43.572 42.059 0.000 0.000 1.253 173 L HN 0.621 nan 8.230 nan 0.000 0.452 174 R N 0.576 121.076 120.500 0.000 0.000 2.167 174 R HA 0.219 4.559 4.340 -0.000 0.000 0.201 174 R C 0.843 177.143 176.300 0.000 0.000 1.024 174 R CA 0.276 56.376 56.100 0.000 0.000 1.053 174 R CB -0.143 30.157 30.300 0.001 0.000 0.987 174 R HN 0.773 nan 8.270 nan 0.000 0.493 175 G N 0.394 109.194 108.800 0.000 0.000 2.614 175 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 175 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 175 G C -0.167 174.732 174.900 -0.000 0.000 1.240 175 G CA 0.113 45.213 45.100 0.000 0.000 0.842 175 G HN 0.286 nan 8.290 nan 0.000 0.584 176 G N 0.000 108.800 108.800 -0.000 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 176 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925