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 3kzi_1_U DATA FIRST_RESID 38 DATA SEQUENCE ELVNVVDEKL GTAYGEKIDL NNTNIAAFIQ YRGLYPTLAK LIVKNAPYES DATA SEQUENCE VEDVLNIPGL TERQKQILRE NLEHFTVTEV ETALVEGGDR YNNGLYK 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.598 176.600 -0.003 0.000 1.382 38 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 38 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 39 L N 2.231 123.453 121.223 -0.002 0.000 2.319 39 L HA 0.529 4.869 4.340 0.000 0.000 0.280 39 L C -0.058 176.811 176.870 -0.003 0.000 1.099 39 L CA -0.593 54.245 54.840 -0.003 0.000 0.828 39 L CB 0.722 42.780 42.059 -0.002 0.000 1.150 39 L HN 0.379 nan 8.230 nan 0.000 0.442 40 V N -0.195 119.716 119.914 -0.004 0.000 3.012 40 V HA 0.416 4.536 4.120 0.000 0.000 0.307 40 V C -0.526 175.564 176.094 -0.006 0.000 1.166 40 V CA -0.929 61.368 62.300 -0.004 0.000 0.974 40 V CB 2.014 33.835 31.823 -0.004 0.000 1.040 40 V HN 0.744 nan 8.190 nan 0.000 0.428 41 N N 2.831 121.529 118.700 -0.004 0.000 2.663 41 N HA 0.098 4.838 4.740 0.000 0.000 0.250 41 N C 1.411 176.915 175.510 -0.010 0.000 1.129 41 N CA 0.557 53.603 53.050 -0.006 0.000 0.995 41 N CB 1.383 39.870 38.487 -0.001 0.000 1.324 41 N HN 1.153 nan 8.380 nan 0.000 0.512 42 V N 2.362 122.264 119.914 -0.019 0.000 2.353 42 V HA -0.307 3.813 4.120 0.000 0.000 0.260 42 V C 1.710 177.779 176.094 -0.041 0.000 1.091 42 V CA 1.937 64.217 62.300 -0.032 0.000 1.088 42 V CB -0.927 30.870 31.823 -0.043 0.000 0.672 42 V HN 0.329 nan 8.190 nan 0.000 0.455 43 V N 0.349 120.245 119.914 -0.031 0.000 2.323 43 V HA -0.153 3.967 4.120 0.000 0.000 0.244 43 V C 2.558 178.665 176.094 0.021 0.000 1.041 43 V CA 2.275 64.562 62.300 -0.022 0.000 1.025 43 V CB -0.854 30.967 31.823 -0.003 0.000 0.656 43 V HN 0.551 nan 8.190 nan 0.000 0.451 44 D N -0.388 120.024 120.400 0.020 0.000 2.263 44 D HA -0.184 4.456 4.640 0.000 0.000 0.208 44 D C 2.109 178.428 176.300 0.031 0.000 0.971 44 D CA 1.205 55.223 54.000 0.030 0.000 0.867 44 D CB 0.166 40.977 40.800 0.018 0.000 0.929 44 D HN 0.616 nan 8.370 nan 0.000 0.492 45 E N 0.610 120.820 120.200 0.017 0.000 2.170 45 E HA -0.128 4.222 4.350 0.000 0.000 0.191 45 E C 1.850 178.465 176.600 0.026 0.000 0.981 45 E CA 0.405 56.814 56.400 0.015 0.000 0.830 45 E CB 0.263 29.963 29.700 -0.000 0.000 0.775 45 E HN -0.131 nan 8.360 nan 0.000 0.470 46 K N 0.715 121.125 120.400 0.016 0.000 2.147 46 K HA -0.044 4.276 4.320 0.000 0.000 0.205 46 K C 1.761 178.471 176.600 0.183 0.000 1.049 46 K CA 0.811 57.110 56.287 0.020 0.000 0.936 46 K CB -0.169 32.229 32.500 -0.169 0.000 0.722 46 K HN 0.167 nan 8.250 nan 0.000 0.446 47 L N -0.638 120.695 121.223 0.184 0.000 2.633 47 L HA 0.020 4.360 4.340 0.000 0.000 0.235 47 L C 1.569 178.495 176.870 0.094 0.000 1.163 47 L CA 0.721 55.662 54.840 0.168 0.000 0.859 47 L CB -0.145 41.979 42.059 0.108 0.000 0.973 47 L HN 0.291 nan 8.230 nan 0.000 0.451 48 G N -1.277 107.571 108.800 0.080 0.000 3.277 48 G HA2 0.085 4.045 3.960 0.000 0.000 0.243 48 G HA3 0.085 4.045 3.960 0.000 0.000 0.243 48 G C 0.656 175.590 174.900 0.056 0.000 1.107 48 G CA 0.565 45.696 45.100 0.053 0.000 0.771 48 G HN 0.335 nan 8.290 nan 0.000 0.544 49 T N -3.696 110.908 114.554 0.083 0.000 2.735 49 T HA 0.656 5.006 4.350 0.000 0.000 0.262 49 T C 1.928 176.686 174.700 0.095 0.000 0.955 49 T CA 0.575 62.724 62.100 0.081 0.000 1.022 49 T CB 1.037 69.956 68.868 0.084 0.000 1.455 49 T HN 0.141 nan 8.240 nan 0.000 0.583 50 A N -0.210 122.670 122.820 0.100 0.000 1.883 50 A HA 0.068 4.388 4.320 0.000 0.000 0.217 50 A C 1.030 178.691 177.584 0.128 0.000 1.186 50 A CA 1.020 53.116 52.037 0.099 0.000 0.624 50 A CB -1.517 17.543 19.000 0.100 0.000 0.822 50 A HN 0.809 nan 8.150 nan 0.000 0.444 51 Y N 0.109 120.424 120.300 0.025 0.000 2.712 51 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 51 Y C 1.378 177.285 175.900 0.011 0.000 1.225 51 Y CA 0.845 58.955 58.100 0.016 0.000 1.499 51 Y CB 0.327 38.791 38.460 0.007 0.000 1.288 51 Y HN 0.656 nan 8.280 nan 0.000 0.575 52 G N 3.856 112.471 108.800 -0.309 0.000 2.213 52 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 52 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 52 G C 0.616 175.460 174.900 -0.092 0.000 0.991 52 G CA 0.466 45.458 45.100 -0.179 0.000 0.629 52 G HN 0.650 nan 8.290 nan 0.000 0.517 53 E N -0.729 119.438 120.200 -0.055 0.000 2.505 53 E HA 0.228 4.578 4.350 0.000 0.000 0.212 53 E C 0.653 177.258 176.600 0.008 0.000 0.825 53 E CA 0.228 56.620 56.400 -0.012 0.000 1.333 53 E CB 0.959 30.670 29.700 0.018 0.000 1.319 53 E HN 0.398 nan 8.360 nan 0.000 0.658 54 K N 0.684 121.090 120.400 0.010 0.000 2.522 54 K HA 0.447 4.767 4.320 0.000 0.000 0.275 54 K C -0.843 175.789 176.600 0.052 0.000 1.006 54 K CA -0.795 55.536 56.287 0.073 0.000 0.890 54 K CB 2.225 34.798 32.500 0.122 0.000 1.475 54 K HN -0.123 nan 8.250 nan 0.000 0.441 55 I N 2.246 122.902 120.570 0.143 0.000 2.578 55 I HA -0.069 4.101 4.170 0.000 0.000 0.286 55 I C 0.147 176.324 176.117 0.100 0.000 1.126 55 I CA 0.249 61.585 61.300 0.061 0.000 1.380 55 I CB -0.078 38.004 38.000 0.136 0.000 1.408 55 I HN 0.370 nan 8.210 nan 0.000 0.532 56 D N 7.343 127.784 120.400 0.069 0.000 2.336 56 D HA 0.096 4.736 4.640 0.000 0.000 0.249 56 D C 1.049 177.421 176.300 0.120 0.000 1.213 56 D CA -0.054 54.044 54.000 0.162 0.000 0.870 56 D CB 1.148 42.157 40.800 0.349 0.000 1.076 56 D HN 0.447 nan 8.370 nan 0.000 0.483 57 L N 3.358 124.650 121.223 0.114 0.000 2.353 57 L HA -0.122 4.218 4.340 0.000 0.000 0.220 57 L C 1.362 178.374 176.870 0.236 0.000 1.133 57 L CA 0.603 55.533 54.840 0.149 0.000 0.798 57 L CB -0.152 41.934 42.059 0.045 0.000 0.922 57 L HN 0.333 nan 8.230 nan 0.000 0.445 58 N N -1.145 117.657 118.700 0.171 0.000 2.220 58 N HA 0.036 4.776 4.740 0.000 0.000 0.195 58 N C 0.874 176.414 175.510 0.050 0.000 1.123 58 N CA 0.268 53.381 53.050 0.105 0.000 0.874 58 N CB 0.481 39.012 38.487 0.073 0.000 0.995 58 N HN 0.392 nan 8.380 nan 0.000 0.498 59 N N -0.371 118.376 118.700 0.078 0.000 2.765 59 N HA 0.014 4.754 4.740 0.000 0.000 0.256 59 N C -0.137 175.446 175.510 0.122 0.000 0.985 59 N CA 0.322 53.396 53.050 0.039 0.000 0.980 59 N CB -0.009 38.416 38.487 -0.103 0.000 1.701 59 N HN -0.148 nan 8.380 nan 0.000 0.683 60 T N 3.266 117.972 114.554 0.254 0.000 2.872 60 T HA -0.100 4.250 4.350 0.000 0.000 0.292 60 T C 0.526 175.226 174.700 -0.000 0.000 1.036 60 T CA 0.427 62.617 62.100 0.149 0.000 1.136 60 T CB -0.063 68.776 68.868 -0.047 0.000 1.052 60 T HN 0.203 nan 8.240 nan 0.000 0.512 61 N N 2.860 121.547 118.700 -0.021 0.000 2.479 61 N HA 0.002 4.742 4.740 0.000 0.000 0.257 61 N C 1.421 176.904 175.510 -0.046 0.000 1.232 61 N CA -0.250 52.772 53.050 -0.046 0.000 0.920 61 N CB 0.406 38.871 38.487 -0.037 0.000 1.105 61 N HN 0.720 nan 8.380 nan 0.000 0.444 62 I N 3.079 123.670 120.570 0.036 0.000 2.185 62 I HA -0.351 3.819 4.170 0.000 0.000 0.246 62 I C 2.035 178.345 176.117 0.321 0.000 1.088 62 I CA 1.878 63.330 61.300 0.254 0.000 1.347 62 I CB -0.211 37.924 38.000 0.225 0.000 1.041 62 I HN 0.760 nan 8.210 nan 0.000 0.415 63 A N 0.446 123.369 122.820 0.172 0.000 2.131 63 A HA -0.154 4.166 4.320 0.000 0.000 0.220 63 A C 2.398 179.965 177.584 -0.028 0.000 1.158 63 A CA 1.517 53.610 52.037 0.092 0.000 0.665 63 A CB -0.843 18.157 19.000 -0.000 0.000 0.795 63 A HN 0.602 nan 8.150 nan 0.000 0.460 64 A N -1.010 121.735 122.820 -0.125 0.000 2.019 64 A HA -0.014 4.307 4.320 0.000 0.000 0.219 64 A C 1.635 179.083 177.584 -0.226 0.000 1.164 64 A CA 1.271 53.155 52.037 -0.255 0.000 0.644 64 A CB -0.728 18.038 19.000 -0.391 0.000 0.805 64 A HN 0.485 nan 8.150 nan 0.000 0.449 65 F N -0.412 119.602 119.950 0.107 0.000 2.699 65 F HA 0.105 4.632 4.527 0.000 0.000 0.298 65 F C 1.581 177.457 175.800 0.128 0.000 1.154 65 F CA 0.262 58.378 58.000 0.193 0.000 1.457 65 F CB -0.376 38.776 39.000 0.253 0.000 1.106 65 F HN 0.137 nan 8.300 nan 0.000 0.585 66 I N 0.457 121.082 120.570 0.091 0.000 3.444 66 I HA -0.146 4.024 4.170 0.000 0.000 0.287 66 I C 1.781 177.816 176.117 -0.138 0.000 1.302 66 I CA 0.535 61.785 61.300 -0.083 0.000 1.368 66 I CB -0.440 37.346 38.000 -0.357 0.000 1.048 66 I HN 0.278 nan 8.210 nan 0.000 0.487 67 Q N -0.163 119.487 119.800 -0.250 0.000 2.280 67 Q HA 0.096 4.436 4.340 0.000 0.000 0.201 67 Q C -0.741 174.823 176.000 -0.726 0.000 0.890 67 Q CA 0.107 55.608 55.803 -0.503 0.000 0.947 67 Q CB 0.292 28.627 28.738 -0.672 0.000 1.081 67 Q HN 0.283 nan 8.270 nan 0.000 0.502 68 Y N 0.371 120.689 120.300 0.030 0.000 2.524 68 Y HA 0.387 4.937 4.550 0.000 0.000 0.347 68 Y C -0.323 175.626 175.900 0.082 0.000 1.005 68 Y CA -1.800 56.322 58.100 0.036 0.000 1.025 68 Y CB 1.439 39.941 38.460 0.070 0.000 1.275 68 Y HN -0.035 nan 8.280 nan 0.000 0.460 69 R N 0.985 121.627 120.500 0.236 0.000 2.502 69 R HA 0.289 4.629 4.340 0.000 0.000 0.292 69 R C 0.993 177.388 176.300 0.159 0.000 0.998 69 R CA 1.412 57.606 56.100 0.156 0.000 1.056 69 R CB -0.252 30.118 30.300 0.116 0.000 0.939 69 R HN 1.055 nan 8.270 nan 0.000 0.411 70 G N 3.910 112.793 108.800 0.139 0.000 2.258 70 G HA2 -0.263 3.697 3.960 0.000 0.000 0.274 70 G HA3 -0.263 3.697 3.960 0.000 0.000 0.274 70 G C 0.383 175.367 174.900 0.140 0.000 1.021 70 G CA 0.521 45.697 45.100 0.126 0.000 0.798 70 G HN 0.625 nan 8.290 nan 0.000 0.507 71 L N -2.345 118.999 121.223 0.203 0.000 2.500 71 L HA 0.209 4.549 4.340 0.000 0.000 0.219 71 L C 2.268 179.239 176.870 0.169 0.000 1.057 71 L CA 0.159 55.112 54.840 0.190 0.000 0.854 71 L CB -0.416 41.842 42.059 0.331 0.000 1.078 71 L HN 0.286 nan 8.230 nan 0.000 0.480 72 Y N 2.370 122.741 120.300 0.119 0.000 2.062 72 Y HA -0.251 4.299 4.550 0.000 0.000 0.190 72 Y C -0.577 175.358 175.900 0.058 0.000 0.914 72 Y CA 1.528 59.695 58.100 0.111 0.000 0.887 72 Y CB -1.775 36.753 38.460 0.114 0.000 0.893 72 Y HN -0.044 nan 8.280 nan 0.000 0.581 73 P HA -0.260 nan 4.420 nan 0.000 0.211 73 P C 1.663 178.787 177.300 -0.294 0.000 0.906 73 P CA 3.478 66.254 63.100 -0.539 0.000 1.017 73 P CB -0.554 31.023 31.700 -0.206 0.000 0.717 74 T N -0.293 114.171 114.554 -0.150 0.000 2.622 74 T HA -0.156 4.194 4.350 0.000 0.000 0.266 74 T C 1.909 176.540 174.700 -0.116 0.000 1.047 74 T CA 1.443 63.480 62.100 -0.105 0.000 1.159 74 T CB -1.123 67.711 68.868 -0.058 0.000 0.863 74 T HN 0.020 nan 8.240 nan 0.000 0.422 75 L N 0.643 121.794 121.223 -0.119 0.000 2.027 75 L HA -0.052 4.288 4.340 0.000 0.000 0.206 75 L C 3.110 179.796 176.870 -0.307 0.000 1.074 75 L CA 1.172 55.913 54.840 -0.165 0.000 0.745 75 L CB -0.719 41.264 42.059 -0.127 0.000 0.898 75 L HN 0.276 nan 8.230 nan 0.000 0.433 76 A N 0.112 122.698 122.820 -0.389 0.000 1.940 76 A HA -0.279 4.041 4.320 0.000 0.000 0.219 76 A C 2.370 179.794 177.584 -0.267 0.000 1.176 76 A CA 2.127 53.799 52.037 -0.608 0.000 0.631 76 A CB -0.458 18.412 19.000 -0.218 0.000 0.814 76 A HN 0.373 nan 8.150 nan 0.000 0.446 77 K N -0.324 119.988 120.400 -0.146 0.000 2.025 77 K HA -0.053 4.267 4.320 0.000 0.000 0.207 77 K C 1.911 178.504 176.600 -0.011 0.000 1.049 77 K CA 1.339 57.615 56.287 -0.018 0.000 0.933 77 K CB -0.330 32.150 32.500 -0.034 0.000 0.714 77 K HN 0.445 nan 8.250 nan 0.000 0.438 78 L N 1.031 122.216 121.223 -0.063 0.000 1.989 78 L HA -0.221 4.119 4.340 0.000 0.000 0.211 78 L C 2.476 179.342 176.870 -0.008 0.000 1.071 78 L CA 1.347 56.169 54.840 -0.031 0.000 0.749 78 L CB -0.431 41.598 42.059 -0.050 0.000 0.890 78 L HN 0.264 nan 8.230 nan 0.000 0.431 79 I N -0.941 119.566 120.570 -0.105 0.000 2.091 79 I HA -0.316 3.854 4.170 0.000 0.000 0.239 79 I C 2.473 178.663 176.117 0.122 0.000 1.061 79 I CA 1.449 62.716 61.300 -0.054 0.000 1.317 79 I CB -0.488 37.290 38.000 -0.370 0.000 1.031 79 I HN 0.031 nan 8.210 nan 0.000 0.401 80 V N 0.959 120.906 119.914 0.055 0.000 2.261 80 V HA -0.295 3.825 4.120 0.000 0.000 0.246 80 V C 2.525 178.676 176.094 0.095 0.000 1.047 80 V CA 2.154 64.502 62.300 0.081 0.000 1.015 80 V CB -0.728 31.093 31.823 -0.004 0.000 0.642 80 V HN 0.372 nan 8.190 nan 0.000 0.446 81 K N 1.119 121.598 120.400 0.132 0.000 2.152 81 K HA -0.148 4.172 4.320 0.000 0.000 0.206 81 K C 1.178 177.817 176.600 0.065 0.000 1.048 81 K CA 1.348 57.716 56.287 0.135 0.000 0.933 81 K CB -0.466 32.097 32.500 0.105 0.000 0.721 81 K HN 0.424 nan 8.250 nan 0.000 0.447 82 N N 1.336 120.073 118.700 0.062 0.000 3.303 82 N HA 0.146 4.886 4.740 0.000 0.000 0.304 82 N C -0.328 175.072 175.510 -0.183 0.000 1.302 82 N CA 0.671 53.727 53.050 0.010 0.000 1.213 82 N CB -0.095 38.457 38.487 0.107 0.000 1.481 82 N HN 0.410 nan 8.380 nan 0.000 0.546 83 A N 1.973 124.697 122.820 -0.160 0.000 5.950 83 A HA -0.217 4.103 4.320 0.000 0.000 0.436 83 A C -2.031 175.265 177.584 -0.481 0.000 1.782 83 A CA 0.128 52.022 52.037 -0.237 0.000 1.282 83 A CB -1.876 17.008 19.000 -0.193 0.000 1.369 83 A HN 0.374 nan 8.150 nan 0.000 0.534 84 P HA 0.558 nan 4.420 nan 0.000 0.276 84 P C -1.126 175.772 177.300 -0.670 0.000 1.261 84 P CA 0.196 63.055 63.100 -0.402 0.000 0.800 84 P CB 0.402 32.006 31.700 -0.161 0.000 1.066 85 Y N -1.280 119.022 120.300 0.003 0.000 2.462 85 Y HA 0.284 4.834 4.550 0.000 0.000 0.346 85 Y C 1.429 177.336 175.900 0.012 0.000 0.976 85 Y CA -0.443 57.660 58.100 0.006 0.000 1.044 85 Y CB 1.664 40.127 38.460 0.005 0.000 1.230 85 Y HN 0.280 nan 8.280 nan 0.000 0.455 86 E N 0.869 121.161 120.200 0.153 0.000 2.478 86 E HA 0.121 4.471 4.350 0.000 0.000 0.194 86 E C -0.620 176.037 176.600 0.095 0.000 1.045 86 E CA 0.234 56.689 56.400 0.091 0.000 0.868 86 E CB 0.391 30.126 29.700 0.059 0.000 0.885 86 E HN 0.522 nan 8.360 nan 0.000 0.505 87 S N -2.933 112.841 115.700 0.123 0.000 2.580 87 S HA 0.136 4.606 4.470 0.000 0.000 0.281 87 S C 0.563 175.213 174.600 0.084 0.000 1.129 87 S CA -0.530 57.724 58.200 0.090 0.000 0.862 87 S CB 1.035 64.273 63.200 0.065 0.000 1.090 87 S HN -0.197 nan 8.310 nan 0.000 0.451 88 V N 1.835 121.790 119.914 0.068 0.000 2.278 88 V HA -0.237 3.883 4.120 0.000 0.000 0.251 88 V C 2.471 178.567 176.094 0.004 0.000 1.062 88 V CA 2.845 65.175 62.300 0.049 0.000 1.038 88 V CB -1.102 30.785 31.823 0.108 0.000 0.646 88 V HN 0.976 nan 8.190 nan 0.000 0.447 89 E N -0.180 120.034 120.200 0.023 0.000 2.160 89 E HA -0.212 4.138 4.350 0.000 0.000 0.195 89 E C 1.819 178.417 176.600 -0.003 0.000 0.991 89 E CA 1.261 57.668 56.400 0.011 0.000 0.810 89 E CB -0.504 29.207 29.700 0.019 0.000 0.742 89 E HN 0.604 nan 8.360 nan 0.000 0.466 90 D N -0.031 120.385 120.400 0.027 0.000 2.357 90 D HA -0.139 4.501 4.640 0.000 0.000 0.216 90 D C 1.767 178.079 176.300 0.019 0.000 0.973 90 D CA 0.489 54.539 54.000 0.084 0.000 0.912 90 D CB -0.084 40.847 40.800 0.218 0.000 0.900 90 D HN 0.095 nan 8.370 nan 0.000 0.501 91 V N 0.429 120.214 119.914 -0.215 0.000 2.453 91 V HA -0.150 3.970 4.120 0.000 0.000 0.247 91 V C 2.236 178.251 176.094 -0.130 0.000 1.048 91 V CA 0.881 62.942 62.300 -0.397 0.000 1.049 91 V CB -0.186 31.319 31.823 -0.530 0.000 0.672 91 V HN 0.168 nan 8.190 nan 0.000 0.457 92 L N 0.697 121.883 121.223 -0.062 0.000 2.447 92 L HA -0.108 4.232 4.340 0.000 0.000 0.225 92 L C 1.875 178.745 176.870 0.000 0.000 1.148 92 L CA 1.236 56.064 54.840 -0.019 0.000 0.808 92 L CB -0.599 41.458 42.059 -0.003 0.000 0.928 92 L HN 0.373 nan 8.230 nan 0.000 0.448 93 N N 0.035 118.745 118.700 0.017 0.000 2.270 93 N HA 0.149 4.889 4.740 0.000 0.000 0.198 93 N C 0.383 175.924 175.510 0.053 0.000 1.117 93 N CA -0.056 53.018 53.050 0.039 0.000 0.845 93 N CB 0.148 38.668 38.487 0.055 0.000 0.980 93 N HN 0.159 nan 8.380 nan 0.000 0.486 94 I N 3.438 124.040 120.570 0.053 0.000 2.662 94 I HA 0.023 4.193 4.170 0.000 0.000 0.285 94 I C -1.721 174.416 176.117 0.032 0.000 1.161 94 I CA -1.175 60.161 61.300 0.061 0.000 1.415 94 I CB 0.407 38.438 38.000 0.052 0.000 1.385 94 I HN -0.027 nan 8.210 nan 0.000 0.552 95 P HA -0.037 nan 4.420 nan 0.000 0.261 95 P C 0.768 178.074 177.300 0.011 0.000 1.183 95 P CA 0.804 63.915 63.100 0.018 0.000 0.761 95 P CB 0.884 32.594 31.700 0.017 0.000 0.785 96 G N 2.903 111.707 108.800 0.007 0.000 2.279 96 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 96 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 96 G C 0.231 175.132 174.900 0.001 0.000 1.015 96 G CA -0.215 44.886 45.100 0.003 0.000 0.621 96 G HN 0.517 nan 8.290 nan 0.000 0.506 97 L N 3.160 124.384 121.223 0.000 0.000 2.776 97 L HA 0.149 4.489 4.340 0.000 0.000 0.283 97 L C 1.798 178.667 176.870 -0.001 0.000 1.194 97 L CA 0.878 55.716 54.840 -0.003 0.000 0.947 97 L CB -0.274 41.783 42.059 -0.004 0.000 1.255 97 L HN 0.615 nan 8.230 nan 0.000 0.481 98 T N -0.995 113.557 114.554 -0.002 0.000 2.855 98 T HA -0.014 4.336 4.350 0.000 0.000 0.314 98 T C 1.027 175.728 174.700 0.001 0.000 1.077 98 T CA -0.577 61.523 62.100 -0.000 0.000 1.095 98 T CB 1.244 70.112 68.868 0.000 0.000 0.987 98 T HN 0.608 nan 8.240 nan 0.000 0.546 99 E N 0.315 120.517 120.200 0.002 0.000 2.160 99 E HA -0.144 4.206 4.350 0.000 0.000 0.195 99 E C 2.158 178.760 176.600 0.004 0.000 0.991 99 E CA 1.111 57.513 56.400 0.003 0.000 0.810 99 E CB -0.209 29.492 29.700 0.002 0.000 0.742 99 E HN 0.675 nan 8.360 nan 0.000 0.466 100 R N 0.418 120.921 120.500 0.005 0.000 2.073 100 R HA 0.001 4.341 4.340 0.000 0.000 0.229 100 R C 2.058 178.364 176.300 0.009 0.000 1.120 100 R CA 1.763 57.868 56.100 0.007 0.000 0.967 100 R CB -0.419 29.886 30.300 0.008 0.000 0.862 100 R HN 0.255 nan 8.270 nan 0.000 0.436 101 Q N 0.162 119.966 119.800 0.007 0.000 2.050 101 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 101 Q C 1.988 177.994 176.000 0.009 0.000 0.980 101 Q CA 1.922 57.729 55.803 0.007 0.000 0.840 101 Q CB -0.127 28.610 28.738 -0.003 0.000 0.898 101 Q HN 0.299 nan 8.270 nan 0.000 0.424 102 K N 0.335 120.738 120.400 0.005 0.000 2.152 102 K HA -0.244 4.077 4.320 0.000 0.000 0.206 102 K C 2.145 178.750 176.600 0.008 0.000 1.048 102 K CA 1.376 57.667 56.287 0.006 0.000 0.933 102 K CB -0.029 32.473 32.500 0.003 0.000 0.721 102 K HN 0.071 nan 8.250 nan 0.000 0.447 103 Q N 1.549 121.353 119.800 0.007 0.000 1.993 103 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 103 Q C 1.800 177.804 176.000 0.007 0.000 0.984 103 Q CA 1.668 57.474 55.803 0.004 0.000 0.837 103 Q CB -0.330 28.411 28.738 0.005 0.000 0.902 103 Q HN 0.291 nan 8.270 nan 0.000 0.423 104 I N 0.199 120.779 120.570 0.018 0.000 2.145 104 I HA -0.342 3.828 4.170 0.000 0.000 0.244 104 I C 2.360 178.500 176.117 0.038 0.000 1.075 104 I CA 1.335 62.653 61.300 0.030 0.000 1.332 104 I CB -0.502 37.526 38.000 0.047 0.000 1.033 104 I HN 0.245 nan 8.210 nan 0.000 0.410 105 L N 0.147 121.404 121.223 0.056 0.000 2.012 105 L HA -0.247 4.093 4.340 0.000 0.000 0.210 105 L C 2.862 179.765 176.870 0.055 0.000 1.073 105 L CA 1.559 56.463 54.840 0.107 0.000 0.748 105 L CB -0.578 41.529 42.059 0.080 0.000 0.891 105 L HN 0.165 nan 8.230 nan 0.000 0.431 106 R N -0.142 120.365 120.500 0.012 0.000 2.103 106 R HA -0.216 4.124 4.340 0.000 0.000 0.242 106 R C 2.192 178.447 176.300 -0.075 0.000 1.142 106 R CA 1.836 57.922 56.100 -0.023 0.000 0.960 106 R CB -0.365 29.923 30.300 -0.020 0.000 0.858 106 R HN 0.508 nan 8.270 nan 0.000 0.439 107 E N 0.056 120.214 120.200 -0.071 0.000 2.077 107 E HA -0.142 4.208 4.350 0.000 0.000 0.193 107 E C 1.376 177.841 176.600 -0.226 0.000 0.989 107 E CA 0.909 57.242 56.400 -0.113 0.000 0.800 107 E CB -0.058 29.605 29.700 -0.062 0.000 0.746 107 E HN 0.357 nan 8.360 nan 0.000 0.452 108 N N 0.555 119.097 118.700 -0.263 0.000 2.398 108 N HA 0.039 4.779 4.740 0.000 0.000 0.188 108 N C 1.645 176.554 175.510 -1.002 0.000 1.122 108 N CA 0.131 52.851 53.050 -0.550 0.000 0.866 108 N CB 0.310 38.544 38.487 -0.422 0.000 0.970 108 N HN 0.177 nan 8.380 nan 0.000 0.462 109 L N 1.482 122.345 121.223 -0.600 0.000 2.089 109 L HA -0.227 4.113 4.340 0.000 0.000 0.213 109 L C 2.363 178.942 176.870 -0.485 0.000 1.079 109 L CA 1.467 56.042 54.840 -0.441 0.000 0.758 109 L CB -0.562 41.428 42.059 -0.114 0.000 0.891 109 L HN 0.337 nan 8.230 nan 0.000 0.433 110 E N -0.829 119.044 120.200 -0.544 0.000 2.333 110 E HA -0.234 4.116 4.350 0.000 0.000 0.198 110 E C 1.374 177.678 176.600 -0.493 0.000 1.007 110 E CA 1.170 57.282 56.400 -0.479 0.000 0.845 110 E CB -0.267 29.121 29.700 -0.520 0.000 0.766 110 E HN 0.620 nan 8.360 nan 0.000 0.507 111 H N -0.631 118.122 119.070 -0.528 0.000 2.551 111 H HA 0.209 4.765 4.556 0.000 0.000 0.271 111 H C -0.185 175.081 175.328 -0.103 0.000 0.984 111 H CA 0.076 55.880 56.048 -0.407 0.000 1.164 111 H CB 0.012 29.306 29.762 -0.780 0.000 1.437 111 H HN 0.100 nan 8.280 nan 0.000 0.550 112 F N 0.610 120.591 119.950 0.052 0.000 2.509 112 F HA 0.496 5.023 4.527 0.000 0.000 0.334 112 F C 1.184 177.009 175.800 0.042 0.000 1.060 112 F CA -1.095 56.944 58.000 0.065 0.000 0.997 112 F CB 1.270 40.306 39.000 0.061 0.000 1.271 112 F HN -0.096 nan 8.300 nan 0.000 0.488 113 T N -2.546 112.174 114.554 0.276 0.000 2.630 113 T HA 0.805 5.155 4.350 0.000 0.000 0.300 113 T C -1.600 173.192 174.700 0.154 0.000 1.261 113 T CA -0.810 61.391 62.100 0.169 0.000 1.060 113 T CB 1.414 70.363 68.868 0.134 0.000 1.670 113 T HN 0.554 nan 8.240 nan 0.000 0.473 114 V N 1.103 121.095 119.914 0.128 0.000 2.966 114 V HA 0.714 4.834 4.120 0.000 0.000 0.288 114 V C -0.786 175.367 176.094 0.098 0.000 1.380 114 V CA 0.079 62.453 62.300 0.124 0.000 0.966 114 V CB 2.096 33.996 31.823 0.128 0.000 1.115 114 V HN 1.607 nan 8.190 nan 0.000 0.436 115 T N 0.420 115.024 114.554 0.083 0.000 2.841 115 T HA 0.641 4.991 4.350 0.000 0.000 0.296 115 T C -0.507 174.204 174.700 0.018 0.000 1.166 115 T CA -0.899 61.230 62.100 0.048 0.000 1.007 115 T CB 1.937 70.830 68.868 0.042 0.000 1.253 115 T HN 0.586 nan 8.240 nan 0.000 0.511 116 E N 0.727 120.926 120.200 -0.001 0.000 2.534 116 E HA 0.204 4.554 4.350 0.000 0.000 0.264 116 E C -0.095 176.482 176.600 -0.037 0.000 0.981 116 E CA -0.171 56.219 56.400 -0.016 0.000 0.948 116 E CB 0.484 30.171 29.700 -0.022 0.000 0.934 116 E HN 0.409 nan 8.360 nan 0.000 0.459 117 V N 3.128 123.021 119.914 -0.035 0.000 2.540 117 V HA -0.066 4.054 4.120 0.000 0.000 0.297 117 V C 0.368 176.423 176.094 -0.065 0.000 1.024 117 V CA 0.444 62.715 62.300 -0.048 0.000 1.105 117 V CB 0.725 32.523 31.823 -0.040 0.000 0.938 117 V HN 0.602 nan 8.190 nan 0.000 0.482 118 E N 3.675 123.819 120.200 -0.094 0.000 2.133 118 E HA 0.325 4.675 4.350 0.000 0.000 0.274 118 E C 0.878 177.431 176.600 -0.078 0.000 0.930 118 E CA -0.248 56.091 56.400 -0.101 0.000 0.770 118 E CB 1.628 31.230 29.700 -0.163 0.000 1.104 118 E HN 0.696 nan 8.360 nan 0.000 0.403 119 T N 3.403 117.924 114.554 -0.056 0.000 2.652 119 T HA -0.187 4.163 4.350 0.000 0.000 0.267 119 T C 1.719 176.396 174.700 -0.038 0.000 1.039 119 T CA 1.652 63.729 62.100 -0.039 0.000 1.153 119 T CB -0.388 68.463 68.868 -0.029 0.000 0.863 119 T HN 0.595 nan 8.240 nan 0.000 0.428 120 A N 0.997 123.791 122.820 -0.043 0.000 2.042 120 A HA -0.034 4.286 4.320 0.000 0.000 0.222 120 A C 2.207 179.767 177.584 -0.040 0.000 1.167 120 A CA 1.293 53.308 52.037 -0.037 0.000 0.649 120 A CB -0.807 18.169 19.000 -0.040 0.000 0.809 120 A HN 0.534 nan 8.150 nan 0.000 0.457 121 L N -1.510 119.676 121.223 -0.062 0.000 2.554 121 L HA 0.057 4.397 4.340 0.000 0.000 0.225 121 L C 1.654 178.499 176.870 -0.042 0.000 1.104 121 L CA 0.145 54.949 54.840 -0.060 0.000 0.866 121 L CB 0.414 42.399 42.059 -0.123 0.000 1.047 121 L HN 0.238 nan 8.230 nan 0.000 0.468 122 V N -1.871 118.020 119.914 -0.039 0.000 3.307 122 V HA 0.059 4.179 4.120 0.000 0.000 0.244 122 V C 1.085 177.177 176.094 -0.002 0.000 1.196 122 V CA 0.110 62.394 62.300 -0.026 0.000 1.132 122 V CB 0.554 32.359 31.823 -0.031 0.000 0.875 122 V HN 0.174 nan 8.190 nan 0.000 0.468 123 E N 0.909 121.107 120.200 -0.003 0.000 2.455 123 E HA 0.257 4.607 4.350 0.000 0.000 0.259 123 E C 1.470 178.084 176.600 0.024 0.000 1.245 123 E CA 1.040 57.446 56.400 0.010 0.000 1.013 123 E CB -0.125 29.576 29.700 0.002 0.000 0.978 123 E HN 0.377 nan 8.360 nan 0.000 0.479 124 G N 0.408 109.227 108.800 0.031 0.000 2.200 124 G HA2 -0.290 3.670 3.960 0.000 0.000 0.268 124 G HA3 -0.290 3.670 3.960 0.000 0.000 0.268 124 G C 1.027 175.969 174.900 0.070 0.000 0.986 124 G CA 1.015 46.140 45.100 0.041 0.000 0.677 124 G HN 1.555 nan 8.290 nan 0.000 0.532 125 G N -0.694 108.164 108.800 0.097 0.000 2.168 125 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 125 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 125 G C 0.681 175.680 174.900 0.165 0.000 0.997 125 G CA 1.075 46.290 45.100 0.191 0.000 0.708 125 G HN 0.665 nan 8.290 nan 0.000 0.520 126 D N -0.457 119.985 120.400 0.071 0.000 2.354 126 D HA -0.034 4.606 4.640 0.000 0.000 0.216 126 D C 2.393 178.687 176.300 -0.010 0.000 0.970 126 D CA 0.730 54.748 54.000 0.031 0.000 0.905 126 D CB -0.059 40.746 40.800 0.009 0.000 0.903 126 D HN 0.612 nan 8.370 nan 0.000 0.508 127 R N -0.924 119.528 120.500 -0.080 0.000 2.297 127 R HA 0.018 4.358 4.340 0.000 0.000 0.197 127 R C 0.827 176.934 176.300 -0.322 0.000 0.943 127 R CA 0.362 56.329 56.100 -0.222 0.000 1.038 127 R CB 0.211 30.313 30.300 -0.329 0.000 0.957 127 R HN 0.320 nan 8.270 nan 0.000 0.484 128 Y N -1.106 119.229 120.300 0.058 0.000 2.430 128 Y HA 0.258 4.808 4.550 0.000 0.000 0.248 128 Y C 0.382 176.317 175.900 0.058 0.000 1.108 128 Y CA -0.322 57.820 58.100 0.070 0.000 1.264 128 Y CB 0.750 39.245 38.460 0.058 0.000 1.172 128 Y HN -0.106 nan 8.280 nan 0.000 0.520 129 N N 0.760 119.549 118.700 0.148 0.000 3.261 129 N HA -0.028 4.712 4.740 0.000 0.000 0.227 129 N C -1.506 174.003 175.510 -0.002 0.000 1.338 129 N CA 0.063 53.151 53.050 0.064 0.000 0.833 129 N CB 0.194 38.748 38.487 0.113 0.000 1.606 129 N HN 0.243 nan 8.380 nan 0.000 0.649 130 N N 2.022 120.681 118.700 -0.068 0.000 2.295 130 N HA 0.220 4.960 4.740 0.000 0.000 0.221 130 N C 1.016 176.455 175.510 -0.119 0.000 1.129 130 N CA 0.451 53.460 53.050 -0.069 0.000 0.836 130 N CB 0.077 38.533 38.487 -0.053 0.000 1.040 130 N HN 0.677 nan 8.380 nan 0.000 0.494 131 G N -0.302 108.378 108.800 -0.200 0.000 2.143 131 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 131 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 131 G C -0.567 174.118 174.900 -0.359 0.000 0.991 131 G CA 0.264 45.223 45.100 -0.234 0.000 0.689 131 G HN 0.340 nan 8.290 nan 0.000 0.522 132 L N -0.713 120.215 121.223 -0.491 0.000 2.329 132 L HA 0.763 5.103 4.340 0.000 0.000 0.279 132 L C 0.211 176.742 176.870 -0.565 0.000 1.014 132 L CA -0.868 53.752 54.840 -0.365 0.000 0.814 132 L CB 1.339 43.285 42.059 -0.187 0.000 1.257 132 L HN 0.123 nan 8.230 nan 0.000 0.424 133 Y N 0.939 121.240 120.300 0.001 0.000 3.175 133 Y HA 0.450 5.000 4.550 0.000 0.000 0.294 133 Y C 0.323 176.216 175.900 -0.011 0.000 1.750 133 Y CA -1.051 57.048 58.100 -0.001 0.000 1.054 133 Y CB 0.607 39.070 38.460 0.005 0.000 1.465 133 Y HN 0.310 nan 8.280 nan 0.000 0.535 134 K N 0.000 120.508 120.400 0.181 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.334 56.287 0.079 0.000 0.838 134 K CB 0.000 32.529 32.500 0.048 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543