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 3dbl_1_I DATA FIRST_RESID 91 DATA SEQUENCE RRASVGSGGS MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ DATA SEQUENCE QRLIYSGKQM NDEKTAADYK ILGGSVLHLV LQLRGG 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 91 R HA 0.000 nan 4.340 nan 0.000 0.208 91 R C 0.000 176.299 176.300 -0.002 0.000 0.893 91 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 92 R N -0.064 120.435 120.500 -0.002 0.000 2.912 92 R HA 0.823 5.163 4.340 -0.000 0.000 0.262 92 R C -0.913 175.386 176.300 -0.002 0.000 1.057 92 R CA -0.839 55.260 56.100 -0.002 0.000 0.981 92 R CB 1.849 32.148 30.300 -0.002 0.000 1.201 92 R HN 0.599 nan 8.270 nan 0.000 0.484 93 A N 0.810 123.629 122.820 -0.001 0.000 2.332 93 A HA 0.524 4.844 4.320 -0.000 0.000 0.258 93 A C -0.085 177.498 177.584 -0.001 0.000 1.087 93 A CA -0.174 51.862 52.037 -0.001 0.000 0.802 93 A CB 0.519 19.518 19.000 -0.001 0.000 1.042 93 A HN 0.758 nan 8.150 nan 0.000 0.489 94 S N -1.145 114.554 115.700 -0.001 0.000 2.720 94 S HA 0.776 5.246 4.470 -0.000 0.000 0.287 94 S C -1.144 173.455 174.600 -0.001 0.000 1.168 94 S CA -0.611 57.588 58.200 -0.001 0.000 0.832 94 S CB 1.387 64.586 63.200 -0.002 0.000 1.166 94 S HN 1.127 nan 8.310 nan 0.000 0.493 95 V N 0.703 120.616 119.914 -0.001 0.000 2.567 95 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 95 V C 0.735 176.829 176.094 -0.001 0.000 1.047 95 V CA 0.049 62.348 62.300 -0.001 0.000 0.880 95 V CB 0.527 32.349 31.823 -0.001 0.000 1.009 95 V HN 1.884 nan 8.190 nan 0.000 0.429 96 G N 3.453 112.252 108.800 -0.001 0.000 2.323 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.292 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.292 96 G C 0.239 175.138 174.900 -0.001 0.000 1.040 96 G CA 0.757 45.857 45.100 -0.001 0.000 0.942 96 G HN 1.120 nan 8.290 nan 0.000 0.506 97 S N -0.799 114.900 115.700 -0.002 0.000 2.537 97 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 97 S C 1.753 176.352 174.600 -0.002 0.000 1.272 97 S CA 0.684 58.883 58.200 -0.002 0.000 1.050 97 S CB 1.249 64.448 63.200 -0.002 0.000 0.961 97 S HN 1.267 nan 8.310 nan 0.000 0.496 98 G N 2.635 111.433 108.800 -0.002 0.000 2.598 98 G HA2 0.417 4.377 3.960 -0.000 0.000 0.215 98 G HA3 0.417 4.377 3.960 -0.000 0.000 0.215 98 G C 0.965 175.863 174.900 -0.004 0.000 1.131 98 G CA 0.253 45.351 45.100 -0.003 0.000 0.785 98 G HN 1.612 nan 8.290 nan 0.000 0.539 99 G N -1.046 107.751 108.800 -0.004 0.000 2.860 99 G HA2 0.008 3.968 3.960 -0.000 0.000 0.553 99 G HA3 0.008 3.968 3.960 -0.000 0.000 0.553 99 G C -0.345 174.551 174.900 -0.007 0.000 1.439 99 G CA -0.205 44.892 45.100 -0.005 0.000 0.879 99 G HN 0.846 nan 8.290 nan 0.000 0.545 100 S N 0.792 116.487 115.700 -0.008 0.000 2.552 100 S HA 0.700 5.170 4.470 -0.000 0.000 0.314 100 S C 0.475 175.068 174.600 -0.012 0.000 1.099 100 S CA -0.047 58.147 58.200 -0.010 0.000 1.070 100 S CB 1.301 64.495 63.200 -0.010 0.000 0.998 100 S HN 0.971 nan 8.310 nan 0.000 0.474 101 M N 3.899 123.490 119.600 -0.016 0.000 2.644 101 M HA 0.709 5.189 4.480 -0.000 0.000 0.316 101 M C -1.358 174.927 176.300 -0.024 0.000 1.200 101 M CA -0.972 54.317 55.300 -0.018 0.000 0.944 101 M CB 1.354 33.941 32.600 -0.021 0.000 1.691 101 M HN 0.633 nan 8.290 nan 0.000 0.471 102 L N 2.824 124.033 121.223 -0.024 0.000 2.325 102 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 102 L C -0.876 175.972 176.870 -0.036 0.000 1.004 102 L CA -0.885 53.938 54.840 -0.028 0.000 0.823 102 L CB 1.206 43.251 42.059 -0.022 0.000 1.236 102 L HN 0.972 nan 8.230 nan 0.000 0.415 103 I N 0.399 120.940 120.570 -0.049 0.000 2.947 103 I HA 0.612 4.782 4.170 -0.000 0.000 0.314 103 I C -0.695 175.387 176.117 -0.059 0.000 1.028 103 I CA -0.960 60.303 61.300 -0.062 0.000 1.077 103 I CB 1.875 39.818 38.000 -0.096 0.000 1.274 103 I HN 0.648 nan 8.210 nan 0.000 0.485 104 K N 2.693 123.055 120.400 -0.064 0.000 2.292 104 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 104 K C -1.222 175.319 176.600 -0.099 0.000 0.940 104 K CA -0.779 55.467 56.287 -0.068 0.000 0.811 104 K CB 2.750 35.216 32.500 -0.057 0.000 1.120 104 K HN 0.577 nan 8.250 nan 0.000 0.428 105 V N 2.035 121.890 119.914 -0.097 0.000 2.459 105 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 105 V C -0.905 175.111 176.094 -0.130 0.000 1.029 105 V CA -0.703 61.524 62.300 -0.122 0.000 0.874 105 V CB 1.483 33.257 31.823 -0.082 0.000 0.985 105 V HN 0.589 nan 8.190 nan 0.000 0.438 106 K N 4.265 124.538 120.400 -0.210 0.000 2.276 106 K HA 0.449 4.769 4.320 -0.000 0.000 0.285 106 K C 0.161 176.733 176.600 -0.048 0.000 1.062 106 K CA 0.257 56.452 56.287 -0.154 0.000 0.918 106 K CB 0.739 33.068 32.500 -0.285 0.000 1.055 106 K HN 0.959 nan 8.250 nan 0.000 0.477 107 T N 3.741 118.283 114.554 -0.020 0.000 2.868 107 T HA 0.043 4.393 4.350 -0.000 0.000 0.292 107 T C 0.970 175.684 174.700 0.023 0.000 1.028 107 T CA -0.417 61.683 62.100 0.001 0.000 1.059 107 T CB 0.432 69.298 68.868 -0.004 0.000 0.991 107 T HN 0.480 nan 8.240 nan 0.000 0.531 108 L N 3.373 124.610 121.223 0.023 0.000 2.642 108 L HA 0.037 4.377 4.340 -0.000 0.000 0.236 108 L C 2.143 179.026 176.870 0.023 0.000 1.169 108 L CA 1.670 56.527 54.840 0.028 0.000 0.851 108 L CB -0.949 41.122 42.059 0.020 0.000 0.968 108 L HN 0.898 nan 8.230 nan 0.000 0.453 109 T N -5.573 108.992 114.554 0.018 0.000 3.040 109 T HA 0.438 4.788 4.350 -0.000 0.000 0.266 109 T C 1.328 176.038 174.700 0.017 0.000 1.005 109 T CA 0.458 62.567 62.100 0.015 0.000 0.906 109 T CB 0.507 69.380 68.868 0.009 0.000 1.082 109 T HN 0.395 nan 8.240 nan 0.000 0.531 110 G N 1.768 110.582 108.800 0.024 0.000 2.279 110 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 110 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 110 G C 0.055 174.963 174.900 0.013 0.000 1.015 110 G CA 0.118 45.233 45.100 0.026 0.000 0.621 110 G HN 0.829 nan 8.290 nan 0.000 0.506 111 K N 1.474 121.877 120.400 0.005 0.000 2.494 111 K HA 0.300 4.620 4.320 -0.000 0.000 0.273 111 K C -0.234 176.359 176.600 -0.012 0.000 0.970 111 K CA 0.543 56.828 56.287 -0.003 0.000 0.963 111 K CB 0.288 32.785 32.500 -0.004 0.000 0.913 111 K HN 0.358 nan 8.250 nan 0.000 0.502 112 E N 4.740 124.930 120.200 -0.017 0.000 2.185 112 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 112 E C -0.763 175.819 176.600 -0.029 0.000 0.879 112 E CA -0.719 55.663 56.400 -0.031 0.000 0.756 112 E CB 0.745 30.427 29.700 -0.029 0.000 1.152 112 E HN 0.555 nan 8.360 nan 0.000 0.416 113 I N 0.663 121.211 120.570 -0.036 0.000 2.562 113 I HA 0.592 4.762 4.170 -0.000 0.000 0.301 113 I C -0.476 175.620 176.117 -0.037 0.000 1.003 113 I CA -0.868 60.413 61.300 -0.031 0.000 1.127 113 I CB 1.879 39.862 38.000 -0.027 0.000 1.304 113 I HN 0.434 nan 8.210 nan 0.000 0.446 114 E N 6.240 126.422 120.200 -0.030 0.000 2.183 114 E HA 0.659 5.009 4.350 -0.000 0.000 0.271 114 E C -1.170 175.413 176.600 -0.030 0.000 0.919 114 E CA -0.868 55.513 56.400 -0.032 0.000 0.781 114 E CB 2.108 31.793 29.700 -0.026 0.000 1.140 114 E HN 0.738 nan 8.360 nan 0.000 0.402 115 I N -0.165 120.384 120.570 -0.034 0.000 3.042 115 I HA 0.573 4.743 4.170 -0.000 0.000 0.310 115 I C -1.034 175.064 176.117 -0.031 0.000 1.117 115 I CA -1.107 60.174 61.300 -0.031 0.000 1.003 115 I CB 2.299 40.278 38.000 -0.034 0.000 1.228 115 I HN 0.258 nan 8.210 nan 0.000 0.443 116 D N 4.374 124.759 120.400 -0.026 0.000 2.303 116 D HA 0.652 5.292 4.640 -0.000 0.000 0.236 116 D C -0.463 175.822 176.300 -0.024 0.000 1.068 116 D CA 0.056 54.042 54.000 -0.023 0.000 0.830 116 D CB 2.595 43.384 40.800 -0.018 0.000 1.109 116 D HN 0.434 nan 8.370 nan 0.000 0.496 117 I N 0.608 121.162 120.570 -0.027 0.000 3.042 117 I HA 0.300 4.470 4.170 -0.000 0.000 0.310 117 I C -0.004 176.101 176.117 -0.020 0.000 1.117 117 I CA -0.903 60.382 61.300 -0.025 0.000 1.003 117 I CB 2.534 40.512 38.000 -0.036 0.000 1.228 117 I HN 0.026 nan 8.210 nan 0.000 0.443 118 E N 3.596 123.787 120.200 -0.015 0.000 2.187 118 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 118 E C -2.023 174.572 176.600 -0.008 0.000 0.896 118 E CA -1.651 54.742 56.400 -0.011 0.000 0.766 118 E CB 2.181 31.876 29.700 -0.007 0.000 1.142 118 E HN 0.251 nan 8.360 nan 0.000 0.408 119 P HA -0.256 nan 4.420 nan 0.000 0.219 119 P C 1.185 178.486 177.300 0.002 0.000 1.151 119 P CA 1.487 64.585 63.100 -0.003 0.000 0.850 119 P CB 0.185 31.883 31.700 -0.003 0.000 0.784 120 T N -2.076 112.478 114.554 0.001 0.000 3.129 120 T HA 0.012 4.362 4.350 -0.000 0.000 0.251 120 T C 0.348 175.052 174.700 0.007 0.000 1.117 120 T CA -0.108 61.994 62.100 0.003 0.000 1.034 120 T CB -0.805 68.064 68.868 0.001 0.000 0.968 120 T HN -0.081 nan 8.240 nan 0.000 0.526 121 D N 2.203 122.607 120.400 0.006 0.000 2.302 121 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 121 D C 0.150 176.461 176.300 0.019 0.000 1.094 121 D CA -0.005 53.999 54.000 0.007 0.000 0.897 121 D CB 1.174 41.973 40.800 -0.002 0.000 1.200 121 D HN 0.366 nan 8.370 nan 0.000 0.429 122 K N 0.664 121.076 120.400 0.020 0.000 2.126 122 K HA 0.191 4.511 4.320 -0.000 0.000 0.257 122 K C 1.218 177.834 176.600 0.027 0.000 1.007 122 K CA -0.792 55.515 56.287 0.034 0.000 0.928 122 K CB 1.326 33.843 32.500 0.029 0.000 1.013 122 K HN 0.056 nan 8.250 nan 0.000 0.473 123 V N 1.523 121.461 119.914 0.041 0.000 2.469 123 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 123 V C 2.250 178.341 176.094 -0.005 0.000 1.064 123 V CA 1.877 64.180 62.300 0.005 0.000 1.066 123 V CB -0.645 31.174 31.823 -0.006 0.000 0.667 123 V HN 0.849 nan 8.190 nan 0.000 0.461 124 E N 0.171 120.375 120.200 0.008 0.000 2.097 124 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 124 E C 2.437 179.035 176.600 -0.003 0.000 1.000 124 E CA 1.760 58.162 56.400 0.003 0.000 0.804 124 E CB -0.094 29.611 29.700 0.009 0.000 0.740 124 E HN 0.542 nan 8.360 nan 0.000 0.454 125 R N 0.240 120.738 120.500 -0.002 0.000 2.119 125 R HA -0.028 4.312 4.340 -0.000 0.000 0.222 125 R C 2.337 178.628 176.300 -0.014 0.000 1.088 125 R CA 0.860 56.956 56.100 -0.006 0.000 0.984 125 R CB -0.108 30.189 30.300 -0.004 0.000 0.884 125 R HN 0.218 nan 8.270 nan 0.000 0.447 126 I N 1.040 121.598 120.570 -0.019 0.000 2.208 126 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 126 I C 1.980 178.080 176.117 -0.028 0.000 1.097 126 I CA 1.531 62.813 61.300 -0.030 0.000 1.363 126 I CB -0.284 37.690 38.000 -0.044 0.000 1.051 126 I HN 0.181 nan 8.210 nan 0.000 0.413 127 K N 0.621 121.006 120.400 -0.024 0.000 2.211 127 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 127 K C 1.965 178.555 176.600 -0.016 0.000 1.050 127 K CA 1.035 57.310 56.287 -0.021 0.000 0.945 127 K CB -0.043 32.446 32.500 -0.017 0.000 0.732 127 K HN 0.373 nan 8.250 nan 0.000 0.451 128 E N 0.208 120.400 120.200 -0.014 0.000 2.107 128 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 128 E C 1.986 178.578 176.600 -0.013 0.000 0.982 128 E CA 0.568 56.962 56.400 -0.011 0.000 0.809 128 E CB 0.201 29.896 29.700 -0.009 0.000 0.756 128 E HN 0.155 nan 8.360 nan 0.000 0.459 129 R N 0.467 120.957 120.500 -0.016 0.000 2.092 129 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 129 R C 2.354 178.642 176.300 -0.019 0.000 1.119 129 R CA 0.637 56.726 56.100 -0.018 0.000 0.970 129 R CB -0.707 29.580 30.300 -0.022 0.000 0.864 129 R HN 0.118 nan 8.270 nan 0.000 0.440 130 V N 1.179 121.081 119.914 -0.021 0.000 2.270 130 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 130 V C 2.488 178.573 176.094 -0.015 0.000 1.043 130 V CA 1.974 64.262 62.300 -0.021 0.000 1.014 130 V CB -0.547 31.262 31.823 -0.023 0.000 0.645 130 V HN 0.370 nan 8.190 nan 0.000 0.447 131 E N 0.564 120.756 120.200 -0.013 0.000 2.049 131 E HA -0.340 4.010 4.350 -0.000 0.000 0.198 131 E C 2.249 178.843 176.600 -0.009 0.000 1.007 131 E CA 1.911 58.306 56.400 -0.010 0.000 0.809 131 E CB -0.288 29.407 29.700 -0.008 0.000 0.749 131 E HN 0.714 nan 8.360 nan 0.000 0.450 132 E N 0.016 120.210 120.200 -0.010 0.000 2.284 132 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 132 E C 1.625 178.219 176.600 -0.009 0.000 1.008 132 E CA 1.330 57.724 56.400 -0.009 0.000 0.829 132 E CB 0.151 29.845 29.700 -0.009 0.000 0.744 132 E HN 0.195 nan 8.360 nan 0.000 0.491 133 K N -0.704 119.689 120.400 -0.011 0.000 2.273 133 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 133 K C 1.675 178.270 176.600 -0.010 0.000 1.072 133 K CA 0.284 56.564 56.287 -0.011 0.000 0.953 133 K CB 0.345 32.836 32.500 -0.014 0.000 1.043 133 K HN -0.039 nan 8.250 nan 0.000 0.477 134 E N 0.060 120.253 120.200 -0.011 0.000 2.479 134 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 134 E C 0.826 177.422 176.600 -0.007 0.000 1.049 134 E CA 0.358 56.753 56.400 -0.009 0.000 0.870 134 E CB 0.798 30.492 29.700 -0.010 0.000 0.944 134 E HN 0.552 nan 8.360 nan 0.000 0.492 135 G N 1.910 110.706 108.800 -0.007 0.000 2.155 135 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 135 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 135 G C 0.411 175.309 174.900 -0.005 0.000 0.983 135 G CA 0.369 45.466 45.100 -0.005 0.000 0.676 135 G HN 0.303 nan 8.290 nan 0.000 0.528 136 I N 1.874 122.440 120.570 -0.006 0.000 2.452 136 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 136 I C -1.823 174.291 176.117 -0.005 0.000 1.079 136 I CA -2.001 59.296 61.300 -0.005 0.000 1.387 136 I CB 0.928 38.924 38.000 -0.006 0.000 1.404 136 I HN -0.131 nan 8.210 nan 0.000 0.522 137 P HA 0.053 nan 4.420 nan 0.000 0.263 137 P C -2.006 175.291 177.300 -0.004 0.000 1.195 137 P CA -0.889 62.209 63.100 -0.003 0.000 0.762 137 P CB 0.228 31.926 31.700 -0.002 0.000 0.799 138 P HA -0.244 nan 4.420 nan 0.000 0.217 138 P C 1.552 178.850 177.300 -0.004 0.000 1.148 138 P CA 1.502 64.599 63.100 -0.006 0.000 0.834 138 P CB -0.196 31.501 31.700 -0.005 0.000 0.783 139 Q N 0.029 119.827 119.800 -0.002 0.000 2.082 139 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 139 Q C 1.814 177.813 176.000 -0.001 0.000 1.002 139 Q CA 1.785 57.587 55.803 -0.001 0.000 0.868 139 Q CB -0.901 27.837 28.738 -0.000 0.000 0.931 139 Q HN 0.585 nan 8.270 nan 0.000 0.414 140 Q N 0.367 120.166 119.800 -0.001 0.000 2.228 140 Q HA 0.165 4.505 4.340 -0.000 0.000 0.211 140 Q C -0.246 175.753 176.000 -0.001 0.000 0.890 140 Q CA -0.085 55.717 55.803 -0.000 0.000 0.953 140 Q CB 0.238 28.976 28.738 0.000 0.000 1.053 140 Q HN 0.275 nan 8.270 nan 0.000 0.471 141 Q N 1.379 121.177 119.800 -0.003 0.000 2.257 141 Q HA 0.390 4.729 4.340 -0.000 0.000 0.255 141 Q C -0.793 175.203 176.000 -0.006 0.000 0.920 141 Q CA -0.557 55.243 55.803 -0.005 0.000 0.927 141 Q CB 1.237 29.969 28.738 -0.009 0.000 1.229 141 Q HN 0.093 nan 8.270 nan 0.000 0.433 142 R N 3.056 123.554 120.500 -0.003 0.000 2.435 142 R HA 0.448 4.788 4.340 -0.000 0.000 0.308 142 R C -1.050 175.249 176.300 -0.002 0.000 0.975 142 R CA -0.477 55.620 56.100 -0.005 0.000 0.867 142 R CB 0.845 31.145 30.300 0.001 0.000 1.171 142 R HN 0.596 nan 8.270 nan 0.000 0.470 143 L N 3.532 124.744 121.223 -0.019 0.000 2.343 143 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 143 L C -0.052 176.813 176.870 -0.009 0.000 1.056 143 L CA -0.735 54.095 54.840 -0.016 0.000 0.804 143 L CB 1.119 43.147 42.059 -0.053 0.000 1.203 143 L HN 0.295 nan 8.230 nan 0.000 0.440 144 I N 2.995 123.595 120.570 0.051 0.000 2.468 144 I HA 0.215 4.384 4.170 -0.000 0.000 0.285 144 I C -1.177 175.044 176.117 0.174 0.000 1.039 144 I CA -0.508 60.834 61.300 0.070 0.000 1.074 144 I CB 1.584 39.617 38.000 0.056 0.000 1.228 144 I HN 0.406 nan 8.210 nan 0.000 0.436 145 Y N 6.364 126.648 120.300 -0.027 0.000 2.345 145 Y HA 0.327 4.877 4.550 -0.000 0.000 0.331 145 Y C 0.686 176.613 175.900 0.045 0.000 0.959 145 Y CA -1.140 56.970 58.100 0.018 0.000 1.204 145 Y CB 1.162 39.612 38.460 -0.018 0.000 1.135 145 Y HN 0.718 nan 8.280 nan 0.000 0.477 146 S N 3.137 118.608 115.700 -0.382 0.000 3.310 146 S HA -0.180 4.290 4.470 -0.000 0.000 0.381 146 S C 1.141 175.660 174.600 -0.136 0.000 0.908 146 S CA 1.127 59.135 58.200 -0.320 0.000 1.333 146 S CB -2.056 60.855 63.200 -0.482 0.000 0.931 146 S HN 2.391 nan 8.310 nan 0.000 0.570 147 G N 1.053 109.804 108.800 -0.082 0.000 2.262 147 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 147 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 147 G C 0.201 175.100 174.900 -0.002 0.000 0.984 147 G CA 1.043 46.118 45.100 -0.040 0.000 0.649 147 G HN 0.920 nan 8.290 nan 0.000 0.548 148 K N 0.923 121.338 120.400 0.024 0.000 2.234 148 K HA 0.326 4.646 4.320 -0.000 0.000 0.282 148 K C 0.518 177.137 176.600 0.032 0.000 1.039 148 K CA -0.268 56.068 56.287 0.080 0.000 0.928 148 K CB 1.089 33.716 32.500 0.212 0.000 1.039 148 K HN 0.479 nan 8.250 nan 0.000 0.470 149 Q N 2.668 122.490 119.800 0.035 0.000 2.307 149 Q HA 0.184 4.524 4.340 -0.000 0.000 0.261 149 Q C -0.146 175.818 176.000 -0.059 0.000 1.051 149 Q CA 0.042 55.840 55.803 -0.008 0.000 0.911 149 Q CB 0.563 29.311 28.738 0.016 0.000 1.227 149 Q HN 0.324 nan 8.270 nan 0.000 0.418 150 M N 2.724 122.189 119.600 -0.225 0.000 2.217 150 M HA 0.044 4.524 4.480 -0.000 0.000 0.352 150 M C 0.275 176.492 176.300 -0.137 0.000 1.376 150 M CA -0.015 54.999 55.300 -0.477 0.000 1.107 150 M CB 0.278 32.522 32.600 -0.593 0.000 1.723 150 M HN 0.465 nan 8.290 nan 0.000 0.461 151 N N 2.956 121.682 118.700 0.044 0.000 2.458 151 N HA -0.001 4.739 4.740 -0.000 0.000 0.270 151 N C 0.162 175.715 175.510 0.071 0.000 1.102 151 N CA -0.035 53.071 53.050 0.093 0.000 0.967 151 N CB 0.894 39.478 38.487 0.161 0.000 1.078 151 N HN 0.621 nan 8.380 nan 0.000 0.471 152 D N 2.342 122.764 120.400 0.036 0.000 2.172 152 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 152 D C 0.787 177.112 176.300 0.042 0.000 0.999 152 D CA 1.539 55.555 54.000 0.027 0.000 0.856 152 D CB 0.363 41.173 40.800 0.017 0.000 0.934 152 D HN 0.630 nan 8.370 nan 0.000 0.453 153 E N 0.246 120.478 120.200 0.053 0.000 2.442 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 153 E C 0.500 177.138 176.600 0.064 0.000 1.030 153 E CA 0.298 56.728 56.400 0.049 0.000 0.869 153 E CB 0.300 30.023 29.700 0.039 0.000 0.857 153 E HN 0.200 nan 8.360 nan 0.000 0.505 154 K N -0.466 119.999 120.400 0.109 0.000 2.399 154 K HA 0.319 4.639 4.320 -0.000 0.000 0.247 154 K C 0.392 177.074 176.600 0.136 0.000 1.036 154 K CA -0.070 56.291 56.287 0.124 0.000 0.977 154 K CB 0.907 33.524 32.500 0.195 0.000 1.272 154 K HN 0.064 nan 8.250 nan 0.000 0.501 155 T N -3.374 111.253 114.554 0.122 0.000 2.940 155 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 155 T C 0.998 175.799 174.700 0.169 0.000 1.045 155 T CA -0.477 61.687 62.100 0.105 0.000 1.018 155 T CB 1.634 70.529 68.868 0.044 0.000 1.151 155 T HN 0.476 nan 8.240 nan 0.000 0.529 156 A N 0.685 123.567 122.820 0.102 0.000 1.940 156 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 156 A C 2.566 180.201 177.584 0.086 0.000 1.176 156 A CA 2.036 54.125 52.037 0.087 0.000 0.631 156 A CB -1.567 17.437 19.000 0.006 0.000 0.814 156 A HN 1.289 nan 8.150 nan 0.000 0.446 157 A N 0.559 123.405 122.820 0.043 0.000 1.858 157 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 157 A C 1.682 179.261 177.584 -0.009 0.000 1.190 157 A CA 1.820 53.866 52.037 0.015 0.000 0.617 157 A CB -0.737 18.263 19.000 -0.000 0.000 0.827 157 A HN 0.489 nan 8.150 nan 0.000 0.443 158 D N -1.251 119.110 120.400 -0.065 0.000 2.271 158 D HA -0.185 4.455 4.640 -0.000 0.000 0.207 158 D C 0.991 177.067 176.300 -0.373 0.000 0.983 158 D CA 1.390 55.251 54.000 -0.232 0.000 0.878 158 D CB -0.362 40.236 40.800 -0.335 0.000 0.920 158 D HN 0.723 nan 8.370 nan 0.000 0.479 159 Y N -0.013 120.319 120.300 0.054 0.000 2.458 159 Y HA 0.161 4.711 4.550 -0.000 0.000 0.256 159 Y C 0.286 176.289 175.900 0.171 0.000 1.159 159 Y CA -0.297 57.879 58.100 0.126 0.000 1.261 159 Y CB 0.215 38.760 38.460 0.142 0.000 1.119 159 Y HN -0.242 nan 8.280 nan 0.000 0.524 160 K N 0.769 121.261 120.400 0.153 0.000 3.244 160 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 160 K C -0.893 175.788 176.600 0.134 0.000 1.016 160 K CA 0.406 56.774 56.287 0.135 0.000 0.754 160 K CB -2.124 30.467 32.500 0.153 0.000 1.326 160 K HN 0.342 nan 8.250 nan 0.000 0.465 161 I N 1.959 122.523 120.570 -0.009 0.000 2.315 161 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 161 I C 0.625 176.689 176.117 -0.088 0.000 1.006 161 I CA -0.619 60.564 61.300 -0.195 0.000 1.265 161 I CB 0.650 38.472 38.000 -0.297 0.000 1.387 161 I HN 0.127 nan 8.210 nan 0.000 0.475 162 L N 3.914 125.099 121.223 -0.063 0.000 2.257 162 L HA 0.571 4.911 4.340 -0.000 0.000 0.257 162 L C 1.607 178.461 176.870 -0.027 0.000 1.033 162 L CA -0.780 54.046 54.840 -0.024 0.000 0.835 162 L CB 1.193 43.260 42.059 0.014 0.000 1.398 162 L HN 0.694 nan 8.230 nan 0.000 0.429 163 G N 0.605 109.397 108.800 -0.014 0.000 2.913 163 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.269 163 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.269 163 G C 1.024 175.917 174.900 -0.013 0.000 1.091 163 G CA 1.279 46.372 45.100 -0.012 0.000 0.753 163 G HN 0.884 nan 8.290 nan 0.000 0.776 164 G N -0.063 108.739 108.800 0.003 0.000 3.262 164 G HA2 0.378 4.338 3.960 -0.000 0.000 0.228 164 G HA3 0.378 4.338 3.960 -0.000 0.000 0.228 164 G C 0.649 175.561 174.900 0.020 0.000 1.197 164 G CA 0.724 45.829 45.100 0.009 0.000 0.819 164 G HN 0.520 nan 8.290 nan 0.000 0.531 165 S N -0.659 115.043 115.700 0.003 0.000 2.563 165 S HA 0.261 4.731 4.470 -0.000 0.000 0.284 165 S C 0.070 174.673 174.600 0.005 0.000 1.331 165 S CA 0.071 58.279 58.200 0.013 0.000 1.047 165 S CB 1.322 64.411 63.200 -0.184 0.000 0.859 165 S HN 0.048 nan 8.310 nan 0.000 0.514 166 V N 5.322 125.307 119.914 0.119 0.000 2.443 166 V HA 0.405 4.524 4.120 -0.000 0.000 0.293 166 V C -0.381 175.767 176.094 0.090 0.000 1.021 166 V CA -0.575 61.742 62.300 0.028 0.000 0.848 166 V CB 1.282 33.108 31.823 0.005 0.000 0.998 166 V HN 0.664 nan 8.190 nan 0.000 0.424 167 L N 4.666 125.854 121.223 -0.059 0.000 2.322 167 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 167 L C -0.767 176.012 176.870 -0.153 0.000 1.036 167 L CA -0.764 54.088 54.840 0.020 0.000 0.807 167 L CB 1.469 43.506 42.059 -0.036 0.000 1.226 167 L HN 0.632 nan 8.230 nan 0.000 0.433 168 H N 2.036 121.132 119.070 0.043 0.000 2.489 168 H HA 0.478 5.034 4.556 -0.000 0.000 0.343 168 H C -0.601 174.730 175.328 0.005 0.000 1.086 168 H CA -0.511 55.549 56.048 0.020 0.000 1.198 168 H CB 1.683 31.456 29.762 0.019 0.000 1.490 168 H HN 0.383 nan 8.280 nan 0.000 0.504 169 L N 3.316 124.595 121.223 0.094 0.000 2.331 169 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 169 L C -0.208 176.700 176.870 0.063 0.000 1.106 169 L CA -0.267 54.604 54.840 0.051 0.000 0.824 169 L CB 0.592 42.664 42.059 0.022 0.000 1.142 169 L HN 0.342 nan 8.230 nan 0.000 0.443 170 V N 3.836 123.775 119.914 0.041 0.000 3.164 170 V HA 0.630 4.750 4.120 -0.000 0.000 0.313 170 V C -0.864 175.239 176.094 0.015 0.000 1.188 170 V CA -0.735 61.582 62.300 0.029 0.000 1.058 170 V CB 2.700 34.537 31.823 0.022 0.000 1.110 170 V HN 0.398 nan 8.190 nan 0.000 0.453 171 L N 1.538 122.767 121.223 0.010 0.000 2.556 171 L HA 0.523 4.863 4.340 -0.000 0.000 0.257 171 L C -0.884 175.987 176.870 0.003 0.000 0.955 171 L CA -0.214 54.630 54.840 0.006 0.000 0.850 171 L CB 2.029 44.092 42.059 0.007 0.000 1.398 171 L HN 0.806 nan 8.230 nan 0.000 0.412 172 Q N 2.279 122.080 119.800 0.002 0.000 2.340 172 Q HA 0.783 5.123 4.340 -0.000 0.000 0.268 172 Q C -1.733 174.267 176.000 0.001 0.000 1.031 172 Q CA -0.649 55.154 55.803 0.001 0.000 0.804 172 Q CB 1.907 30.646 28.738 0.001 0.000 1.286 172 Q HN 0.567 nan 8.270 nan 0.000 0.448 173 L N 2.993 124.216 121.223 0.000 0.000 2.325 173 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 173 L C 0.905 177.775 176.870 0.000 0.000 1.023 173 L CA -0.438 54.402 54.840 0.001 0.000 0.811 173 L CB 1.394 43.454 42.059 0.001 0.000 1.249 173 L HN 0.662 nan 8.230 nan 0.000 0.431 174 R N 1.530 122.030 120.500 0.001 0.000 2.140 174 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 174 R C 0.940 177.240 176.300 0.000 0.000 1.059 174 R CA 0.339 56.439 56.100 0.001 0.000 1.000 174 R CB -0.218 30.083 30.300 0.001 0.000 0.910 174 R HN 0.777 nan 8.270 nan 0.000 0.455 175 G N 0.922 109.722 108.800 0.000 0.000 2.464 175 G HA2 0.241 4.201 3.960 -0.000 0.000 0.231 175 G HA3 0.241 4.201 3.960 -0.000 0.000 0.231 175 G C 0.075 174.975 174.900 -0.000 0.000 1.267 175 G CA 0.089 45.189 45.100 0.000 0.000 0.863 175 G HN 0.275 nan 8.290 nan 0.000 0.559 176 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 -0.000 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925