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 1k1t_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PSNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.307 177.300 0.012 0.000 1.155 101 P CA 0.000 63.119 63.100 0.031 0.000 0.800 101 P CB 0.000 31.721 31.700 0.035 0.000 0.726 102 Q N 0.628 120.439 119.800 0.019 0.000 2.290 102 Q HA 0.683 5.024 4.340 0.001 0.000 0.259 102 Q C -1.068 174.946 176.000 0.024 0.000 0.941 102 Q CA -0.582 55.232 55.803 0.018 0.000 0.912 102 Q CB 0.730 29.484 28.738 0.025 0.000 1.244 102 Q HN 0.374 nan 8.270 nan 0.000 0.441 103 I N 4.036 124.616 120.570 0.016 0.000 2.389 103 I HA 0.275 4.445 4.170 0.001 0.000 0.288 103 I C 0.419 176.546 176.117 0.016 0.000 0.999 103 I CA -0.782 60.530 61.300 0.020 0.000 1.129 103 I CB 1.841 39.844 38.000 0.005 0.000 1.288 103 I HN 0.716 nan 8.210 nan 0.000 0.444 104 T N 3.380 117.961 114.554 0.045 0.000 2.788 104 T HA 0.491 4.842 4.350 0.001 0.000 0.280 104 T C 0.399 175.072 174.700 -0.045 0.000 0.984 104 T CA -0.501 61.609 62.100 0.017 0.000 0.972 104 T CB 1.284 70.251 68.868 0.164 0.000 1.039 104 T HN 0.502 nan 8.240 nan 0.000 0.530 105 L N -0.453 120.627 121.223 -0.239 0.000 3.168 105 L HA 0.338 4.678 4.340 0.001 0.000 0.277 105 L C 0.945 177.649 176.870 -0.277 0.000 1.245 105 L CA -0.557 54.142 54.840 -0.236 0.000 1.035 105 L CB -0.069 41.833 42.059 -0.263 0.000 1.399 105 L HN 0.760 nan 8.230 nan 0.000 0.580 106 W N 1.543 122.839 121.300 -0.007 0.000 2.425 106 W HA -0.081 4.580 4.660 0.002 0.000 0.277 106 W C 1.353 177.867 176.519 -0.008 0.000 1.231 106 W CA 0.319 57.659 57.345 -0.008 0.000 1.248 106 W CB 0.063 29.520 29.460 -0.005 0.000 1.117 106 W HN 0.108 nan 8.180 nan 0.000 0.568 107 K N -0.031 120.474 120.400 0.174 0.000 2.352 107 K HA 0.535 4.856 4.320 0.001 0.000 0.240 107 K C -0.136 176.486 176.600 0.037 0.000 1.017 107 K CA -0.973 55.372 56.287 0.095 0.000 0.851 107 K CB 1.060 33.616 32.500 0.093 0.000 1.261 107 K HN -0.262 nan 8.250 nan 0.000 0.451 108 R N 1.279 121.792 120.500 0.022 0.000 2.583 108 R HA 0.044 4.385 4.340 0.001 0.000 0.274 108 R C -1.905 174.396 176.300 0.003 0.000 0.998 108 R CA -1.086 55.015 56.100 0.001 0.000 1.081 108 R CB -0.028 30.272 30.300 -0.000 0.000 0.940 108 R HN 0.503 nan 8.270 nan 0.000 0.413 109 P HA 0.071 nan 4.420 nan 0.000 0.238 109 P C -0.730 176.566 177.300 -0.006 0.000 1.794 109 P CA 0.158 63.254 63.100 -0.007 0.000 1.088 109 P CB 0.125 31.814 31.700 -0.020 0.000 1.923 110 L N 3.263 124.487 121.223 0.001 0.000 2.305 110 L HA 0.490 4.831 4.340 0.001 0.000 0.281 110 L C 0.955 177.827 176.870 0.004 0.000 1.085 110 L CA -0.748 54.092 54.840 0.001 0.000 0.813 110 L CB 1.407 43.468 42.059 0.003 0.000 1.157 110 L HN 0.124 nan 8.230 nan 0.000 0.436 111 V N -0.668 119.248 119.914 0.002 0.000 3.141 111 V HA 0.623 4.744 4.120 0.001 0.000 0.312 111 V C -0.119 175.979 176.094 0.007 0.000 1.157 111 V CA -0.640 61.664 62.300 0.008 0.000 1.041 111 V CB 1.960 33.788 31.823 0.008 0.000 1.071 111 V HN 0.632 nan 8.190 nan 0.000 0.441 112 T N 3.752 118.313 114.554 0.012 0.000 2.845 112 T HA 0.701 5.052 4.350 0.001 0.000 0.288 112 T C -0.019 174.687 174.700 0.010 0.000 0.980 112 T CA 0.069 62.174 62.100 0.008 0.000 1.071 112 T CB 0.705 69.578 68.868 0.009 0.000 0.941 112 T HN 0.957 nan 8.240 nan 0.000 0.487 113 I N -0.390 120.182 120.570 0.003 0.000 2.846 113 I HA 0.787 4.958 4.170 0.001 0.000 0.307 113 I C -0.693 175.422 176.117 -0.003 0.000 1.053 113 I CA -1.287 60.014 61.300 0.002 0.000 1.050 113 I CB 2.201 40.199 38.000 -0.004 0.000 1.239 113 I HN 0.379 nan 8.210 nan 0.000 0.439 114 K N 4.772 125.169 120.400 -0.004 0.000 2.376 114 K HA 0.696 5.017 4.320 0.001 0.000 0.257 114 K C -1.855 174.735 176.600 -0.018 0.000 0.939 114 K CA -0.693 55.588 56.287 -0.010 0.000 0.809 114 K CB 2.210 34.706 32.500 -0.006 0.000 1.121 114 K HN 0.832 nan 8.250 nan 0.000 0.425 115 I N 2.855 123.407 120.570 -0.029 0.000 2.607 115 I HA 0.365 4.535 4.170 0.001 0.000 0.290 115 I C 0.389 176.474 176.117 -0.053 0.000 1.129 115 I CA 0.070 61.343 61.300 -0.044 0.000 1.042 115 I CB 1.802 39.767 38.000 -0.058 0.000 1.242 115 I HN 0.904 nan 8.210 nan 0.000 0.421 116 G N 4.497 113.264 108.800 -0.056 0.000 2.203 116 G HA2 -0.192 3.769 3.960 0.001 0.000 0.263 116 G HA3 -0.192 3.769 3.960 0.001 0.000 0.263 116 G C 1.071 175.952 174.900 -0.032 0.000 1.012 116 G CA 0.527 45.596 45.100 -0.052 0.000 0.749 116 G HN 2.088 nan 8.290 nan 0.000 0.512 117 G N -1.600 107.186 108.800 -0.024 0.000 2.184 117 G HA2 -0.264 3.697 3.960 0.001 0.000 0.264 117 G HA3 -0.264 3.697 3.960 0.001 0.000 0.264 117 G C 0.226 175.116 174.900 -0.017 0.000 0.975 117 G CA 1.429 46.519 45.100 -0.016 0.000 0.642 117 G HN 1.504 nan 8.290 nan 0.000 0.536 118 Q N -0.019 119.767 119.800 -0.023 0.000 2.282 118 Q HA 0.680 5.021 4.340 0.001 0.000 0.260 118 Q C 0.323 176.311 176.000 -0.020 0.000 0.964 118 Q CA -0.926 54.864 55.803 -0.021 0.000 0.880 118 Q CB 0.777 29.499 28.738 -0.027 0.000 1.286 118 Q HN 0.354 nan 8.270 nan 0.000 0.445 119 L N 3.622 124.836 121.223 -0.015 0.000 2.380 119 L HA 0.420 4.761 4.340 0.001 0.000 0.273 119 L C -0.068 176.794 176.870 -0.014 0.000 1.138 119 L CA 0.115 54.948 54.840 -0.012 0.000 0.832 119 L CB 0.669 42.724 42.059 -0.008 0.000 1.124 119 L HN 0.621 nan 8.230 nan 0.000 0.454 120 K N 1.837 122.229 120.400 -0.013 0.000 2.495 120 K HA 0.417 4.738 4.320 0.001 0.000 0.268 120 K C -1.299 175.295 176.600 -0.010 0.000 1.008 120 K CA -0.903 55.375 56.287 -0.015 0.000 0.882 120 K CB 2.585 35.072 32.500 -0.022 0.000 1.443 120 K HN 0.446 nan 8.250 nan 0.000 0.447 121 E N 0.587 120.781 120.200 -0.010 0.000 2.191 121 E HA 0.618 4.968 4.350 0.001 0.000 0.278 121 E C -1.622 174.972 176.600 -0.010 0.000 0.972 121 E CA -0.619 55.777 56.400 -0.007 0.000 0.804 121 E CB 1.573 31.270 29.700 -0.005 0.000 1.110 121 E HN 0.611 nan 8.360 nan 0.000 0.394 122 A N 3.577 126.392 122.820 -0.009 0.000 2.539 122 A HA 0.506 4.826 4.320 0.001 0.000 0.296 122 A C -1.798 175.779 177.584 -0.011 0.000 1.073 122 A CA -0.762 51.268 52.037 -0.012 0.000 0.700 122 A CB 1.300 20.292 19.000 -0.013 0.000 1.296 122 A HN 0.548 nan 8.150 nan 0.000 0.405 123 L N 1.598 122.813 121.223 -0.015 0.000 2.276 123 L HA 0.539 4.880 4.340 0.001 0.000 0.286 123 L C -0.689 176.169 176.870 -0.019 0.000 1.061 123 L CA -0.216 54.614 54.840 -0.016 0.000 0.807 123 L CB 0.595 42.643 42.059 -0.019 0.000 1.177 123 L HN 0.575 nan 8.230 nan 0.000 0.429 124 L N 5.040 126.251 121.223 -0.021 0.000 2.369 124 L HA 0.266 4.606 4.340 0.001 0.000 0.279 124 L C -0.382 176.471 176.870 -0.028 0.000 1.108 124 L CA -0.002 54.823 54.840 -0.025 0.000 0.852 124 L CB 0.286 42.328 42.059 -0.028 0.000 1.169 124 L HN 0.591 nan 8.230 nan 0.000 0.452 125 D N 1.970 122.354 120.400 -0.027 0.000 2.446 125 D HA 0.103 4.743 4.640 0.001 0.000 0.251 125 D C 1.171 177.454 176.300 -0.028 0.000 1.137 125 D CA -0.393 53.589 54.000 -0.030 0.000 0.890 125 D CB 1.394 42.176 40.800 -0.030 0.000 1.071 125 D HN 0.586 nan 8.370 nan 0.000 0.528 126 T N -0.332 114.204 114.554 -0.030 0.000 3.007 126 T HA 0.008 4.359 4.350 0.001 0.000 0.270 126 T C 1.660 176.344 174.700 -0.026 0.000 1.107 126 T CA 0.681 62.766 62.100 -0.026 0.000 1.118 126 T CB 0.053 68.906 68.868 -0.025 0.000 0.889 126 T HN 0.295 nan 8.240 nan 0.000 0.506 127 G N 0.549 109.330 108.800 -0.032 0.000 3.088 127 G HA2 0.513 4.474 3.960 0.001 0.000 0.212 127 G HA3 0.513 4.474 3.960 0.001 0.000 0.212 127 G C 0.364 175.244 174.900 -0.033 0.000 1.173 127 G CA -0.018 45.062 45.100 -0.033 0.000 0.779 127 G HN 0.808 nan 8.290 nan 0.000 0.540 128 A N 0.335 123.137 122.820 -0.029 0.000 2.271 128 A HA 0.538 4.859 4.320 0.001 0.000 0.317 128 A C 0.663 178.236 177.584 -0.019 0.000 1.245 128 A CA -0.513 51.507 52.037 -0.028 0.000 0.857 128 A CB 0.931 19.915 19.000 -0.027 0.000 1.175 128 A HN 0.047 nan 8.150 nan 0.000 0.512 129 D N 0.941 121.332 120.400 -0.016 0.000 2.144 129 D HA -0.049 4.592 4.640 0.001 0.000 0.200 129 D C 0.063 176.362 176.300 -0.001 0.000 0.978 129 D CA 1.552 55.549 54.000 -0.006 0.000 0.833 129 D CB 0.250 41.050 40.800 -0.001 0.000 0.961 129 D HN 0.630 nan 8.370 nan 0.000 0.470 130 D N -0.647 119.752 120.400 -0.003 0.000 2.467 130 D HA 0.286 4.927 4.640 0.001 0.000 0.245 130 D C -0.354 175.946 176.300 0.000 0.000 1.038 130 D CA -0.345 53.658 54.000 0.005 0.000 1.038 130 D CB 1.526 42.333 40.800 0.011 0.000 1.278 130 D HN -0.269 nan 8.370 nan 0.000 0.564 131 T N 0.532 115.090 114.554 0.008 0.000 2.771 131 T HA 0.475 4.825 4.350 0.001 0.000 0.281 131 T C -0.276 174.427 174.700 0.004 0.000 0.982 131 T CA -0.514 61.588 62.100 0.003 0.000 0.978 131 T CB 1.000 69.871 68.868 0.006 0.000 0.930 131 T HN 0.050 nan 8.240 nan 0.000 0.447 132 V N 5.298 125.208 119.914 -0.006 0.000 2.531 132 V HA 0.543 4.663 4.120 0.001 0.000 0.301 132 V C -0.656 175.427 176.094 -0.018 0.000 1.034 132 V CA -0.951 61.344 62.300 -0.008 0.000 0.865 132 V CB 1.664 33.478 31.823 -0.015 0.000 0.995 132 V HN 0.709 nan 8.190 nan 0.000 0.424 133 I N 2.581 123.137 120.570 -0.023 0.000 2.530 133 I HA 0.478 4.649 4.170 0.001 0.000 0.297 133 I C 0.549 176.642 176.117 -0.039 0.000 1.011 133 I CA -0.856 60.422 61.300 -0.036 0.000 1.107 133 I CB 2.061 40.030 38.000 -0.051 0.000 1.285 133 I HN 0.697 nan 8.210 nan 0.000 0.436 134 E N 3.074 123.251 120.200 -0.039 0.000 2.438 134 E HA -0.004 4.347 4.350 0.001 0.000 0.261 134 E C -0.224 176.346 176.600 -0.050 0.000 1.103 134 E CA -0.063 56.314 56.400 -0.039 0.000 0.959 134 E CB 0.450 30.130 29.700 -0.034 0.000 0.958 134 E HN 0.396 nan 8.360 nan 0.000 0.447 135 E N 1.685 121.855 120.200 -0.050 0.000 2.465 135 E HA 0.042 4.393 4.350 0.001 0.000 0.260 135 E C -0.033 176.531 176.600 -0.059 0.000 0.980 135 E CA 0.598 56.962 56.400 -0.061 0.000 0.927 135 E CB 0.258 29.925 29.700 -0.055 0.000 0.934 135 E HN 0.310 nan 8.360 nan 0.000 0.459 136 M N -0.879 118.677 119.600 -0.073 0.000 2.682 136 M HA 0.403 4.884 4.480 0.001 0.000 0.272 136 M C -1.188 175.070 176.300 -0.071 0.000 1.232 136 M CA -0.923 54.336 55.300 -0.069 0.000 0.849 136 M CB 1.880 34.431 32.600 -0.082 0.000 1.695 136 M HN 0.048 nan 8.290 nan 0.000 0.481 137 S N 1.895 117.565 115.700 -0.049 0.000 2.499 137 S HA 0.679 5.150 4.470 0.001 0.000 0.275 137 S C -0.890 173.669 174.600 -0.068 0.000 1.257 137 S CA -0.603 57.579 58.200 -0.030 0.000 1.050 137 S CB 0.764 63.963 63.200 -0.003 0.000 0.937 137 S HN 0.526 nan 8.310 nan 0.000 0.490 138 L N 5.905 127.077 121.223 -0.084 0.000 2.409 138 L HA 0.580 4.920 4.340 0.001 0.000 0.272 138 L C -2.730 174.111 176.870 -0.048 0.000 0.980 138 L CA -1.904 52.824 54.840 -0.186 0.000 0.826 138 L CB 1.337 43.059 42.059 -0.562 0.000 1.268 138 L HN 0.328 nan 8.230 nan 0.000 0.407 139 P HA 0.659 nan 4.420 nan 0.000 0.271 139 P C -0.289 177.092 177.300 0.135 0.000 1.220 139 P CA 0.093 63.239 63.100 0.076 0.000 0.768 139 P CB 0.918 32.642 31.700 0.041 0.000 0.848 140 G N 1.160 110.107 108.800 0.246 0.000 2.353 140 G HA2 0.141 4.101 3.960 0.001 0.000 0.424 140 G HA3 0.141 4.101 3.960 0.001 0.000 0.424 140 G C -1.478 173.644 174.900 0.370 0.000 1.320 140 G CA -1.116 44.162 45.100 0.296 0.000 0.995 140 G HN 0.692 nan 8.290 nan 0.000 0.580 141 R N -0.166 120.459 120.500 0.208 0.000 2.500 141 R HA 0.757 5.098 4.340 0.001 0.000 0.277 141 R C 0.269 176.517 176.300 -0.086 0.000 1.026 141 R CA -0.537 55.581 56.100 0.029 0.000 1.058 141 R CB 0.701 30.970 30.300 -0.051 0.000 1.078 141 R HN 0.973 nan 8.270 nan 0.000 0.509 142 W N 2.365 123.434 121.300 -0.386 0.000 3.032 142 W HA 0.508 5.169 4.660 0.001 0.000 0.341 142 W C -1.715 174.632 176.519 -0.287 0.000 1.202 142 W CA -1.194 55.804 57.345 -0.578 0.000 1.132 142 W CB 0.674 29.463 29.460 -1.118 0.000 1.465 142 W HN 0.613 nan 8.180 nan 0.000 0.576 143 K N 1.250 121.717 120.400 0.112 0.000 2.464 143 K HA 0.543 4.864 4.320 0.001 0.000 0.253 143 K C -2.939 173.836 176.600 0.291 0.000 0.933 143 K CA -1.831 54.503 56.287 0.079 0.000 0.801 143 K CB 2.748 35.240 32.500 -0.012 0.000 1.271 143 K HN 0.009 nan 8.250 nan 0.000 0.430 144 P HA 0.207 nan 4.420 nan 0.000 0.280 144 P C -0.482 176.898 177.300 0.132 0.000 1.244 144 P CA -0.279 62.976 63.100 0.258 0.000 0.784 144 P CB 0.660 32.524 31.700 0.274 0.000 0.913 145 I N -0.862 119.771 120.570 0.105 0.000 3.279 145 I HA 0.629 4.800 4.170 0.001 0.000 0.315 145 I C -0.845 175.324 176.117 0.087 0.000 1.187 145 I CA -1.910 59.441 61.300 0.084 0.000 0.953 145 I CB 2.150 40.196 38.000 0.078 0.000 1.279 145 I HN 0.084 nan 8.210 nan 0.000 0.465 146 M N 3.090 122.751 119.600 0.102 0.000 2.535 146 M HA 0.676 5.156 4.480 0.001 0.000 0.314 146 M C -0.795 175.613 176.300 0.180 0.000 1.153 146 M CA -0.724 54.663 55.300 0.146 0.000 0.924 146 M CB 2.570 35.276 32.600 0.177 0.000 1.710 146 M HN 0.636 nan 8.290 nan 0.000 0.451 147 I N -1.474 119.190 120.570 0.158 0.000 2.934 147 I HA 1.082 5.253 4.170 0.001 0.000 0.306 147 I C -0.613 175.413 176.117 -0.151 0.000 1.110 147 I CA -0.738 60.598 61.300 0.059 0.000 1.019 147 I CB 2.434 40.434 38.000 -0.000 0.000 1.227 147 I HN 0.690 nan 8.210 nan 0.000 0.434 148 G N 0.884 109.404 108.800 -0.467 0.000 2.694 148 G HA2 0.824 4.785 3.960 0.001 0.000 0.290 148 G HA3 0.824 4.785 3.960 0.001 0.000 0.290 148 G C -1.027 173.562 174.900 -0.517 0.000 1.386 148 G CA -0.438 44.100 45.100 -0.935 0.000 0.872 148 G HN 1.155 nan 8.290 nan 0.000 0.475 149 G N -1.198 107.345 108.800 -0.428 0.000 2.694 149 G HA2 0.455 4.416 3.960 0.001 0.000 0.246 149 G HA3 0.455 4.416 3.960 0.001 0.000 0.246 149 G C -0.579 174.212 174.900 -0.182 0.000 1.205 149 G CA -0.870 44.087 45.100 -0.238 0.000 0.891 149 G HN 0.723 nan 8.290 nan 0.000 0.515 150 I N 1.950 122.454 120.570 -0.110 0.000 2.741 150 I HA 0.269 4.440 4.170 0.001 0.000 0.288 150 I C 1.585 177.662 176.117 -0.067 0.000 1.192 150 I CA 1.976 63.233 61.300 -0.072 0.000 1.426 150 I CB 0.085 38.053 38.000 -0.052 0.000 1.367 150 I HN 1.320 nan 8.210 nan 0.000 0.563 151 G N 3.829 112.604 108.800 -0.042 0.000 2.213 151 G HA2 -0.038 3.923 3.960 0.001 0.000 0.226 151 G HA3 -0.038 3.923 3.960 0.001 0.000 0.226 151 G C 0.596 175.492 174.900 -0.006 0.000 0.992 151 G CA -0.106 44.981 45.100 -0.022 0.000 0.632 151 G HN 1.568 nan 8.290 nan 0.000 0.511 152 G N -0.878 107.895 108.800 -0.044 0.000 2.516 152 G HA2 0.266 4.227 3.960 0.001 0.000 0.220 152 G HA3 0.266 4.227 3.960 0.001 0.000 0.220 152 G C -0.356 174.430 174.900 -0.190 0.000 1.165 152 G CA 0.043 45.160 45.100 0.029 0.000 1.013 152 G HN 1.242 nan 8.290 nan 0.000 0.590 153 F N 1.190 121.140 119.950 0.000 0.000 2.546 153 F HA 0.820 5.348 4.527 0.000 0.000 0.320 153 F C 0.800 176.601 175.800 0.001 0.000 1.076 153 F CA -0.322 57.678 58.000 0.001 0.000 0.928 153 F CB 1.981 40.983 39.000 0.003 0.000 1.189 153 F HN 0.700 nan 8.300 nan 0.000 0.465 154 I N -1.059 119.588 120.570 0.129 0.000 2.934 154 I HA 0.604 4.775 4.170 0.001 0.000 0.306 154 I C -1.437 174.730 176.117 0.084 0.000 1.110 154 I CA -1.216 60.131 61.300 0.078 0.000 1.019 154 I CB 2.435 40.449 38.000 0.022 0.000 1.227 154 I HN 0.400 nan 8.210 nan 0.000 0.434 155 K N 3.618 124.052 120.400 0.057 0.000 2.234 155 K HA 0.638 4.959 4.320 0.001 0.000 0.282 155 K C -0.602 176.009 176.600 0.018 0.000 1.039 155 K CA -0.688 55.627 56.287 0.048 0.000 0.928 155 K CB 1.941 34.465 32.500 0.040 0.000 1.039 155 K HN 0.596 nan 8.250 nan 0.000 0.470 156 V N -0.435 119.491 119.914 0.020 0.000 3.130 156 V HA 0.546 4.667 4.120 0.001 0.000 0.310 156 V C -0.839 175.244 176.094 -0.018 0.000 1.158 156 V CA -1.448 60.847 62.300 -0.008 0.000 1.029 156 V CB 1.888 33.718 31.823 0.012 0.000 1.057 156 V HN 0.684 nan 8.190 nan 0.000 0.436 157 R N 1.612 122.063 120.500 -0.081 0.000 2.229 157 R HA 0.463 4.804 4.340 0.001 0.000 0.328 157 R C -0.458 175.871 176.300 0.047 0.000 1.009 157 R CA -0.364 55.667 56.100 -0.115 0.000 0.864 157 R CB 1.481 31.451 30.300 -0.549 0.000 1.085 157 R HN 0.877 nan 8.270 nan 0.000 0.453 158 Q N 3.546 123.399 119.800 0.090 0.000 2.322 158 Q HA 0.167 4.508 4.340 0.001 0.000 0.256 158 Q C -1.384 174.667 176.000 0.084 0.000 0.960 158 Q CA -0.395 55.478 55.803 0.116 0.000 0.934 158 Q CB 0.642 29.437 28.738 0.094 0.000 1.200 158 Q HN 0.497 nan 8.270 nan 0.000 0.435 159 Y N 2.478 122.850 120.300 0.119 0.000 2.341 159 Y HA 0.323 4.874 4.550 0.001 0.000 0.337 159 Y C -0.157 175.789 175.900 0.077 0.000 1.014 159 Y CA -0.744 57.428 58.100 0.121 0.000 1.111 159 Y CB 1.436 39.956 38.460 0.099 0.000 1.194 159 Y HN 0.592 nan 8.280 nan 0.000 0.462 160 D N 1.965 122.484 120.400 0.198 0.000 2.268 160 D HA 0.208 4.849 4.640 0.001 0.000 0.249 160 D C -0.363 176.007 176.300 0.116 0.000 1.008 160 D CA -0.397 53.679 54.000 0.127 0.000 0.939 160 D CB 1.295 42.143 40.800 0.080 0.000 1.170 160 D HN 0.585 nan 8.370 nan 0.000 0.468 161 Q N -0.183 119.666 119.800 0.081 0.000 2.468 161 Q HA -0.166 4.175 4.340 0.001 0.000 0.289 161 Q C -0.423 175.615 176.000 0.064 0.000 1.299 161 Q CA 0.405 56.245 55.803 0.063 0.000 0.838 161 Q CB -1.013 27.758 28.738 0.055 0.000 1.195 161 Q HN 0.381 nan 8.270 nan 0.000 0.456 162 I N 1.207 121.815 120.570 0.063 0.000 2.365 162 I HA 0.270 4.441 4.170 0.001 0.000 0.291 162 I C 1.054 177.183 176.117 0.021 0.000 1.004 162 I CA -0.591 60.733 61.300 0.039 0.000 1.311 162 I CB 0.874 38.888 38.000 0.022 0.000 1.401 162 I HN 0.173 nan 8.210 nan 0.000 0.491 163 I N 7.132 127.709 120.570 0.012 0.000 2.533 163 I HA 0.219 4.390 4.170 0.001 0.000 0.284 163 I C 0.153 176.269 176.117 -0.001 0.000 1.109 163 I CA 0.284 61.589 61.300 0.008 0.000 1.412 163 I CB 0.672 38.676 38.000 0.007 0.000 1.396 163 I HN 0.448 nan 8.210 nan 0.000 0.543 164 I N 5.833 126.406 120.570 0.005 0.000 2.610 164 I HA 0.313 4.484 4.170 0.001 0.000 0.289 164 I C -0.908 175.217 176.117 0.013 0.000 1.163 164 I CA -0.517 60.784 61.300 0.001 0.000 1.044 164 I CB 1.949 39.947 38.000 -0.004 0.000 1.251 164 I HN 0.516 nan 8.210 nan 0.000 0.424 165 E N 7.160 127.367 120.200 0.012 0.000 2.227 165 E HA 0.567 4.918 4.350 0.001 0.000 0.282 165 E C -1.406 175.214 176.600 0.032 0.000 1.015 165 E CA -0.235 56.180 56.400 0.026 0.000 0.823 165 E CB 1.191 30.901 29.700 0.016 0.000 1.081 165 E HN 0.528 nan 8.360 nan 0.000 0.396 166 I N 3.998 124.603 120.570 0.059 0.000 2.439 166 I HA 0.384 4.555 4.170 0.001 0.000 0.283 166 I C 0.058 176.231 176.117 0.093 0.000 1.023 166 I CA -0.703 60.628 61.300 0.052 0.000 1.100 166 I CB 1.716 39.735 38.000 0.032 0.000 1.238 166 I HN 0.776 nan 8.210 nan 0.000 0.445 167 A N 4.685 127.551 122.820 0.076 0.000 2.783 167 A HA -0.105 4.216 4.320 0.001 0.000 0.292 167 A C 1.466 179.155 177.584 0.175 0.000 1.495 167 A CA 1.040 53.140 52.037 0.106 0.000 0.787 167 A CB -1.883 17.171 19.000 0.089 0.000 1.017 167 A HN 1.934 nan 8.150 nan 0.000 0.516 168 G N -2.653 106.208 108.800 0.102 0.000 2.148 168 G HA2 -0.209 3.751 3.960 0.001 0.000 0.254 168 G HA3 -0.209 3.751 3.960 0.001 0.000 0.254 168 G C -0.165 174.699 174.900 -0.061 0.000 0.981 168 G CA 1.043 46.156 45.100 0.022 0.000 0.670 168 G HN 1.776 nan 8.290 nan 0.000 0.528 169 H N -0.372 118.698 119.070 0.000 0.000 2.469 169 H HA 0.598 5.155 4.556 0.001 0.000 0.342 169 H C 0.311 175.639 175.328 0.000 0.000 1.115 169 H CA -0.269 55.780 56.048 0.001 0.000 1.204 169 H CB 1.489 31.252 29.762 0.002 0.000 1.492 169 H HN 0.394 nan 8.280 nan 0.000 0.499 170 K N 1.975 122.429 120.400 0.089 0.000 2.249 170 K HA 0.709 5.029 4.320 0.001 0.000 0.280 170 K C -1.011 175.624 176.600 0.057 0.000 1.033 170 K CA -0.509 55.810 56.287 0.053 0.000 0.946 170 K CB 0.790 33.305 32.500 0.025 0.000 1.005 170 K HN 0.662 nan 8.250 nan 0.000 0.469 171 A N 4.541 127.385 122.820 0.041 0.000 2.498 171 A HA 0.742 5.063 4.320 0.001 0.000 0.298 171 A C -1.197 176.402 177.584 0.025 0.000 1.075 171 A CA -1.000 51.057 52.037 0.033 0.000 0.714 171 A CB 0.980 19.998 19.000 0.029 0.000 1.299 171 A HN 0.728 nan 8.150 nan 0.000 0.407 172 I N 1.289 121.874 120.570 0.025 0.000 2.529 172 I HA 0.629 4.800 4.170 0.001 0.000 0.284 172 I C 0.372 176.506 176.117 0.029 0.000 1.088 172 I CA -0.127 61.188 61.300 0.025 0.000 1.062 172 I CB 1.932 39.946 38.000 0.024 0.000 1.218 172 I HN 1.009 nan 8.210 nan 0.000 0.442 173 G N 3.351 112.171 108.800 0.034 0.000 2.435 173 G HA2 0.318 4.278 3.960 0.001 0.000 0.296 173 G HA3 0.318 4.278 3.960 0.001 0.000 0.296 173 G C -1.265 173.666 174.900 0.053 0.000 1.240 173 G CA -0.405 44.719 45.100 0.039 0.000 0.872 173 G HN 0.265 nan 8.290 nan 0.000 0.480 174 T N 0.548 115.135 114.554 0.055 0.000 2.832 174 T HA 0.538 4.889 4.350 0.001 0.000 0.296 174 T C -0.299 174.443 174.700 0.071 0.000 0.968 174 T CA 0.024 62.170 62.100 0.076 0.000 1.107 174 T CB 1.241 70.149 68.868 0.067 0.000 0.916 174 T HN 0.533 nan 8.240 nan 0.000 0.517 175 V N 5.289 125.263 119.914 0.101 0.000 2.540 175 V HA 0.452 4.573 4.120 0.001 0.000 0.302 175 V C -0.249 175.926 176.094 0.134 0.000 1.035 175 V CA -0.929 61.417 62.300 0.076 0.000 0.873 175 V CB 1.706 33.542 31.823 0.021 0.000 0.992 175 V HN 0.716 nan 8.190 nan 0.000 0.428 176 L N 4.922 126.198 121.223 0.088 0.000 2.295 176 L HA 0.691 5.032 4.340 0.001 0.000 0.285 176 L C -0.665 176.242 176.870 0.061 0.000 1.035 176 L CA -0.769 54.128 54.840 0.095 0.000 0.806 176 L CB 1.743 43.835 42.059 0.056 0.000 1.214 176 L HN 0.331 nan 8.230 nan 0.000 0.426 177 V N 2.185 122.145 119.914 0.075 0.000 2.444 177 V HA 0.934 5.054 4.120 0.001 0.000 0.294 177 V C 0.352 176.427 176.094 -0.032 0.000 1.022 177 V CA -0.214 62.092 62.300 0.010 0.000 0.850 177 V CB 1.296 33.129 31.823 0.017 0.000 0.992 177 V HN 1.025 nan 8.190 nan 0.000 0.426 178 G N 5.296 114.072 108.800 -0.041 0.000 2.340 178 G HA2 0.425 4.386 3.960 0.001 0.000 0.299 178 G HA3 0.425 4.386 3.960 0.001 0.000 0.299 178 G C -3.196 171.681 174.900 -0.037 0.000 1.291 178 G CA -0.534 44.537 45.100 -0.048 0.000 0.841 178 G HN 0.385 nan 8.290 nan 0.000 0.500 179 P HA 0.203 nan 4.420 nan 0.000 0.230 179 P C 0.206 177.492 177.300 -0.023 0.000 1.791 179 P CA 0.291 63.376 63.100 -0.025 0.000 1.020 179 P CB -0.008 31.680 31.700 -0.020 0.000 1.977 180 T N 1.938 116.477 114.554 -0.026 0.000 2.910 180 T HA 0.273 4.624 4.350 0.001 0.000 0.293 180 T C -1.164 173.522 174.700 -0.024 0.000 1.015 180 T CA -1.699 60.385 62.100 -0.026 0.000 1.094 180 T CB 0.460 69.312 68.868 -0.027 0.000 0.968 180 T HN 0.019 nan 8.240 nan 0.000 0.521 181 P HA 0.088 nan 4.420 nan 0.000 0.220 181 P C -0.029 177.258 177.300 -0.021 0.000 1.148 181 P CA 0.548 63.635 63.100 -0.022 0.000 0.803 181 P CB 0.272 31.958 31.700 -0.022 0.000 0.782 182 S N -1.285 114.402 115.700 -0.022 0.000 2.541 182 S HA 0.366 4.837 4.470 0.001 0.000 0.271 182 S C -0.936 173.651 174.600 -0.023 0.000 1.133 182 S CA -0.902 57.285 58.200 -0.021 0.000 0.876 182 S CB 0.464 63.652 63.200 -0.021 0.000 1.105 182 S HN -0.214 nan 8.310 nan 0.000 0.470 183 N N 2.388 121.075 118.700 -0.022 0.000 2.492 183 N HA 0.348 5.088 4.740 0.001 0.000 0.262 183 N C -0.759 174.738 175.510 -0.021 0.000 1.202 183 N CA 0.486 53.523 53.050 -0.022 0.000 0.926 183 N CB 0.151 38.624 38.487 -0.022 0.000 1.078 183 N HN 0.569 nan 8.380 nan 0.000 0.454 184 I N 2.691 123.249 120.570 -0.021 0.000 2.499 184 I HA 0.280 4.451 4.170 0.001 0.000 0.288 184 I C -0.505 175.602 176.117 -0.017 0.000 1.048 184 I CA -0.734 60.554 61.300 -0.021 0.000 1.062 184 I CB 1.914 39.900 38.000 -0.024 0.000 1.238 184 I HN 0.150 nan 8.210 nan 0.000 0.426 185 I N 5.200 125.760 120.570 -0.017 0.000 2.304 185 I HA 0.410 4.580 4.170 0.001 0.000 0.291 185 I C 0.812 176.920 176.117 -0.015 0.000 1.018 185 I CA 0.055 61.346 61.300 -0.014 0.000 1.260 185 I CB 0.569 38.561 38.000 -0.014 0.000 1.390 185 I HN 0.636 nan 8.210 nan 0.000 0.475 186 G N 5.725 114.518 108.800 -0.011 0.000 2.642 186 G HA2 0.416 4.376 3.960 0.001 0.000 0.291 186 G HA3 0.416 4.376 3.960 0.001 0.000 0.291 186 G C 0.814 175.709 174.900 -0.009 0.000 1.345 186 G CA -0.541 44.552 45.100 -0.012 0.000 1.043 186 G HN 0.553 nan 8.290 nan 0.000 0.528 187 R N 0.117 120.613 120.500 -0.008 0.000 2.152 187 R HA -0.118 4.222 4.340 0.001 0.000 0.232 187 R C 2.386 178.685 176.300 -0.001 0.000 1.117 187 R CA 1.350 57.447 56.100 -0.006 0.000 0.981 187 R CB -0.145 30.152 30.300 -0.004 0.000 0.870 187 R HN 0.690 nan 8.270 nan 0.000 0.451 188 N N 1.311 120.013 118.700 0.004 0.000 2.205 188 N HA -0.193 4.548 4.740 0.001 0.000 0.186 188 N C 1.526 177.042 175.510 0.009 0.000 1.015 188 N CA 1.490 54.545 53.050 0.009 0.000 0.862 188 N CB -0.261 38.235 38.487 0.015 0.000 0.986 188 N HN 0.296 nan 8.380 nan 0.000 0.429 189 L N -0.281 120.945 121.223 0.005 0.000 2.408 189 L HA 0.222 4.563 4.340 0.001 0.000 0.215 189 L C 2.420 179.288 176.870 -0.004 0.000 1.081 189 L CA -0.008 54.835 54.840 0.005 0.000 0.840 189 L CB -0.169 41.893 42.059 0.006 0.000 1.002 189 L HN -0.023 nan 8.230 nan 0.000 0.468 190 L N 0.287 121.503 121.223 -0.011 0.000 2.083 190 L HA -0.184 4.157 4.340 0.001 0.000 0.209 190 L C 2.823 179.681 176.870 -0.020 0.000 1.083 190 L CA 1.927 56.754 54.840 -0.022 0.000 0.752 190 L CB -0.974 41.071 42.059 -0.023 0.000 0.899 190 L HN 0.443 nan 8.230 nan 0.000 0.433 191 T N -3.480 111.068 114.554 -0.009 0.000 2.788 191 T HA -0.224 4.127 4.350 0.001 0.000 0.268 191 T C 1.774 176.474 174.700 -0.001 0.000 1.044 191 T CA 0.962 63.059 62.100 -0.005 0.000 1.139 191 T CB -0.282 68.586 68.868 0.001 0.000 0.867 191 T HN 0.374 nan 8.240 nan 0.000 0.454 192 Q N 0.953 120.755 119.800 0.004 0.000 2.167 192 Q HA 0.054 4.394 4.340 0.001 0.000 0.202 192 Q C 2.370 178.381 176.000 0.018 0.000 0.970 192 Q CA 1.424 57.236 55.803 0.014 0.000 0.855 192 Q CB -0.406 28.344 28.738 0.019 0.000 0.911 192 Q HN 0.845 nan 8.270 nan 0.000 0.438 193 I N -3.764 116.807 120.570 0.001 0.000 3.812 193 I HA 0.328 4.499 4.170 0.001 0.000 0.320 193 I C 0.774 176.862 176.117 -0.047 0.000 1.276 193 I CA 0.536 61.829 61.300 -0.013 0.000 1.164 193 I CB -0.144 37.811 38.000 -0.075 0.000 1.009 193 I HN 0.148 nan 8.210 nan 0.000 0.431 194 G N 1.817 110.602 108.800 -0.025 0.000 2.176 194 G HA2 -0.219 3.741 3.960 0.001 0.000 0.252 194 G HA3 -0.219 3.741 3.960 0.001 0.000 0.252 194 G C 0.326 175.201 174.900 -0.042 0.000 1.024 194 G CA 0.079 45.166 45.100 -0.022 0.000 0.755 194 G HN 0.955 nan 8.290 nan 0.000 0.507 195 A N 0.114 122.902 122.820 -0.054 0.000 2.401 195 A HA 0.826 5.147 4.320 0.001 0.000 0.259 195 A C 0.801 178.368 177.584 -0.028 0.000 1.103 195 A CA 1.040 53.045 52.037 -0.053 0.000 0.789 195 A CB 0.551 19.515 19.000 -0.060 0.000 1.035 195 A HN 1.872 nan 8.150 nan 0.000 0.491 196 T N 0.191 114.732 114.554 -0.021 0.000 2.906 196 T HA 0.670 5.021 4.350 0.001 0.000 0.295 196 T C -0.478 174.226 174.700 0.007 0.000 1.075 196 T CA -0.731 61.366 62.100 -0.005 0.000 1.005 196 T CB 0.839 69.704 68.868 -0.006 0.000 1.136 196 T HN 0.431 nan 8.240 nan 0.000 0.498 197 L N 2.207 123.448 121.223 0.031 0.000 2.334 197 L HA 0.557 4.898 4.340 0.001 0.000 0.277 197 L C 0.160 177.090 176.870 0.100 0.000 1.075 197 L CA -0.819 54.062 54.840 0.069 0.000 0.804 197 L CB 0.907 43.025 42.059 0.099 0.000 1.174 197 L HN 0.688 nan 8.230 nan 0.000 0.438 198 N N 3.209 121.986 118.700 0.128 0.000 2.260 198 N HA 0.647 5.388 4.740 0.001 0.000 0.293 198 N C -1.247 174.388 175.510 0.209 0.000 1.058 198 N CA -0.315 52.782 53.050 0.078 0.000 0.824 198 N CB 2.884 41.379 38.487 0.014 0.000 1.551 198 N HN 0.402 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.937 119.950 -0.022 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 199 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574