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 2z4p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.279 176.300 -0.034 0.000 0.000 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.000 1 M CB 0.000 32.578 32.600 -0.038 0.000 0.000 2 V N 3.078 122.965 119.914 -0.045 0.000 2.398 2 V HA 0.660 4.779 4.120 -0.001 0.000 0.286 2 V C -0.197 175.851 176.094 -0.076 0.000 1.026 2 V CA -0.256 62.017 62.300 -0.046 0.000 0.868 2 V CB 1.822 33.622 31.823 -0.038 0.000 0.982 2 V HN 0.895 nan 8.190 nan 0.000 0.443 3 T N 4.139 118.650 114.554 -0.072 0.000 2.829 3 T HA 0.825 5.174 4.350 -0.001 0.000 0.280 3 T C -0.244 174.387 174.700 -0.116 0.000 0.999 3 T CA -0.342 61.684 62.100 -0.124 0.000 0.983 3 T CB 1.718 70.522 68.868 -0.107 0.000 0.968 3 T HN 0.994 nan 8.240 nan 0.000 0.446 4 A N 2.396 125.092 122.820 -0.206 0.000 2.572 4 A HA 0.826 5.146 4.320 -0.001 0.000 0.295 4 A C -1.741 175.671 177.584 -0.286 0.000 1.072 4 A CA -0.762 51.197 52.037 -0.130 0.000 0.691 4 A CB 1.135 20.106 19.000 -0.048 0.000 1.291 4 A HN 0.689 nan 8.150 nan 0.000 0.404 5 F N 1.012 120.952 119.950 -0.017 0.000 2.427 5 F HA 0.615 5.141 4.527 -0.001 0.000 0.346 5 F C 0.133 175.914 175.800 -0.033 0.000 1.120 5 F CA -0.260 57.727 58.000 -0.021 0.000 1.033 5 F CB 1.745 40.727 39.000 -0.030 0.000 1.126 5 F HN 0.323 nan 8.300 nan 0.000 0.462 6 I N 5.137 125.773 120.570 0.108 0.000 2.389 6 I HA 0.326 4.495 4.170 -0.001 0.000 0.288 6 I C -0.832 175.279 176.117 -0.010 0.000 0.999 6 I CA -0.560 60.767 61.300 0.045 0.000 1.129 6 I CB 1.490 39.531 38.000 0.068 0.000 1.288 6 I HN 0.372 nan 8.210 nan 0.000 0.444 7 L N 7.303 128.429 121.223 -0.161 0.000 2.289 7 L HA 0.594 4.933 4.340 -0.001 0.000 0.285 7 L C -0.349 176.385 176.870 -0.227 0.000 1.049 7 L CA -0.247 54.364 54.840 -0.382 0.000 0.804 7 L CB 1.209 42.610 42.059 -1.097 0.000 1.195 7 L HN 0.540 nan 8.230 nan 0.000 0.428 8 M N 3.058 122.658 119.600 -0.001 0.000 2.501 8 M HA 0.517 4.997 4.480 -0.001 0.000 0.293 8 M C -1.154 175.290 176.300 0.239 0.000 1.192 8 M CA -0.806 54.578 55.300 0.139 0.000 0.886 8 M CB 2.804 35.450 32.600 0.077 0.000 1.710 8 M HN 0.110 nan 8.290 nan 0.000 0.457 9 V N 1.260 121.296 119.914 0.203 0.000 2.435 9 V HA 0.666 4.785 4.120 -0.001 0.000 0.290 9 V C 0.123 176.260 176.094 0.071 0.000 1.030 9 V CA -0.409 61.967 62.300 0.127 0.000 0.881 9 V CB 1.762 33.633 31.823 0.081 0.000 0.983 9 V HN 1.013 nan 8.190 nan 0.000 0.445 10 T N 1.963 116.546 114.554 0.047 0.000 2.940 10 T HA 0.831 5.181 4.350 -0.001 0.000 0.288 10 T C 0.065 174.774 174.700 0.015 0.000 1.045 10 T CA -0.386 61.730 62.100 0.027 0.000 1.018 10 T CB 1.810 70.691 68.868 0.022 0.000 1.151 10 T HN 1.001 nan 8.240 nan 0.000 0.529 11 A N 0.959 123.784 122.820 0.008 0.000 2.498 11 A HA 0.592 4.911 4.320 -0.001 0.000 0.239 11 A C 0.992 178.577 177.584 0.001 0.000 1.068 11 A CA -0.188 51.851 52.037 0.003 0.000 0.766 11 A CB -0.938 18.063 19.000 0.001 0.000 1.003 11 A HN 1.587 nan 8.150 nan 0.000 0.497 12 A N 1.564 124.384 122.820 -0.001 0.000 2.548 12 A HA 0.468 4.787 4.320 -0.001 0.000 0.247 12 A C 1.644 179.225 177.584 -0.005 0.000 1.067 12 A CA 0.868 52.902 52.037 -0.004 0.000 0.757 12 A CB -0.882 18.116 19.000 -0.004 0.000 0.996 12 A HN 2.765 nan 8.150 nan 0.000 0.504 13 G N 2.089 110.885 108.800 -0.008 0.000 2.175 13 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.244 13 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.244 13 G C 0.721 175.618 174.900 -0.006 0.000 0.982 13 G CA 0.533 45.629 45.100 -0.007 0.000 0.641 13 G HN 0.685 nan 8.290 nan 0.000 0.527 14 K N 0.755 121.152 120.400 -0.005 0.000 2.358 14 K HA 0.154 4.473 4.320 -0.001 0.000 0.200 14 K C 2.089 178.688 176.600 -0.002 0.000 1.030 14 K CA 0.706 56.991 56.287 -0.003 0.000 1.097 14 K CB 0.333 32.832 32.500 -0.002 0.000 0.862 14 K HN 0.697 nan 8.250 nan 0.000 0.534 15 E N 1.593 121.791 120.200 -0.003 0.000 2.085 15 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 15 E C 1.616 178.216 176.600 -0.000 0.000 0.994 15 E CA 1.088 57.488 56.400 0.001 0.000 0.801 15 E CB -0.229 29.469 29.700 -0.004 0.000 0.743 15 E HN 0.190 nan 8.360 nan 0.000 0.453 16 R N 0.949 121.445 120.500 -0.006 0.000 2.066 16 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 16 R C 2.600 178.897 176.300 -0.006 0.000 1.131 16 R CA 1.834 57.930 56.100 -0.007 0.000 0.955 16 R CB -0.316 29.979 30.300 -0.009 0.000 0.851 16 R HN 0.430 nan 8.270 nan 0.000 0.432 17 E N 0.446 120.643 120.200 -0.005 0.000 2.153 17 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 17 E C 1.775 178.373 176.600 -0.003 0.000 0.988 17 E CA 1.318 57.715 56.400 -0.005 0.000 0.811 17 E CB -0.441 29.256 29.700 -0.005 0.000 0.746 17 E HN 0.013 nan 8.360 nan 0.000 0.466 18 V N 1.100 121.013 119.914 -0.001 0.000 2.307 18 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 18 V C 2.554 178.651 176.094 0.006 0.000 1.045 18 V CA 2.074 64.375 62.300 0.002 0.000 1.024 18 V CB -0.558 31.268 31.823 0.005 0.000 0.651 18 V HN 0.422 nan 8.190 nan 0.000 0.449 19 M N -0.238 119.365 119.600 0.006 0.000 2.106 19 M HA -0.225 4.255 4.480 -0.001 0.000 0.259 19 M C 2.199 178.496 176.300 -0.006 0.000 1.068 19 M CA 1.945 57.246 55.300 0.003 0.000 1.100 19 M CB -0.237 32.360 32.600 -0.005 0.000 1.351 19 M HN 0.261 nan 8.290 nan 0.000 0.404 20 E N 0.895 121.089 120.200 -0.009 0.000 2.077 20 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 20 E C 1.912 178.510 176.600 -0.003 0.000 0.989 20 E CA 1.448 57.841 56.400 -0.012 0.000 0.800 20 E CB -0.401 29.292 29.700 -0.011 0.000 0.746 20 E HN 0.625 nan 8.360 nan 0.000 0.452 21 K N 0.450 120.851 120.400 0.001 0.000 2.026 21 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 21 K C 2.417 179.031 176.600 0.022 0.000 1.048 21 K CA 0.972 57.263 56.287 0.007 0.000 0.929 21 K CB -0.267 32.233 32.500 0.001 0.000 0.713 21 K HN 0.076 nan 8.250 nan 0.000 0.439 22 L N 0.984 122.225 121.223 0.031 0.000 2.042 22 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 22 L C 2.343 179.245 176.870 0.052 0.000 1.076 22 L CA 1.116 55.997 54.840 0.068 0.000 0.749 22 L CB -0.501 41.601 42.059 0.073 0.000 0.893 22 L HN 0.211 nan 8.230 nan 0.000 0.432 23 L N -0.258 120.973 121.223 0.014 0.000 2.349 23 L HA -0.183 4.156 4.340 -0.001 0.000 0.220 23 L C 2.517 179.384 176.870 -0.004 0.000 1.130 23 L CA 0.770 55.604 54.840 -0.010 0.000 0.791 23 L CB -0.522 41.517 42.059 -0.034 0.000 0.918 23 L HN 0.267 nan 8.230 nan 0.000 0.444 24 A N -0.952 121.874 122.820 0.010 0.000 2.208 24 A HA 0.129 4.449 4.320 -0.001 0.000 0.209 24 A C 1.096 178.694 177.584 0.023 0.000 1.161 24 A CA 0.083 52.126 52.037 0.010 0.000 0.782 24 A CB -0.172 18.834 19.000 0.010 0.000 0.816 24 A HN 0.246 nan 8.150 nan 0.000 0.477 25 M N 0.778 120.406 119.600 0.046 0.000 2.216 25 M HA 0.217 4.697 4.480 -0.001 0.000 0.356 25 M C -1.338 174.969 176.300 0.011 0.000 1.205 25 M CA -1.961 53.382 55.300 0.071 0.000 1.122 25 M CB 1.230 33.948 32.600 0.196 0.000 1.571 25 M HN -0.028 nan 8.290 nan 0.000 0.464 26 P HA -0.155 nan 4.420 nan 0.000 0.218 26 P C 0.365 177.599 177.300 -0.111 0.000 1.149 26 P CA 1.569 64.641 63.100 -0.047 0.000 0.817 26 P CB 0.146 31.826 31.700 -0.032 0.000 0.785 27 E N -0.220 119.869 120.200 -0.185 0.000 2.268 27 E HA -0.021 4.328 4.350 -0.001 0.000 0.195 27 E C 0.601 176.986 176.600 -0.359 0.000 0.995 27 E CA 0.332 56.514 56.400 -0.363 0.000 0.836 27 E CB -0.617 28.635 29.700 -0.747 0.000 0.763 27 E HN 0.112 nan 8.360 nan 0.000 0.491 28 V N 2.424 122.195 119.914 -0.237 0.000 2.408 28 V HA 0.026 4.146 4.120 -0.001 0.000 0.267 28 V C 0.945 176.969 176.094 -0.117 0.000 1.047 28 V CA -0.103 62.103 62.300 -0.157 0.000 0.937 28 V CB 1.249 33.048 31.823 -0.041 0.000 0.999 28 V HN 0.081 nan 8.190 nan 0.000 0.472 29 K N 3.556 123.879 120.400 -0.128 0.000 2.211 29 K HA 0.144 4.463 4.320 -0.001 0.000 0.201 29 K C 0.593 177.158 176.600 -0.059 0.000 1.052 29 K CA 0.615 56.846 56.287 -0.094 0.000 0.973 29 K CB 0.351 32.786 32.500 -0.108 0.000 0.766 29 K HN 0.941 nan 8.250 nan 0.000 0.466 30 E N -1.069 119.103 120.200 -0.047 0.000 2.407 30 E HA 0.681 5.031 4.350 -0.001 0.000 0.279 30 E C -1.617 174.979 176.600 -0.008 0.000 1.012 30 E CA -1.161 55.225 56.400 -0.023 0.000 0.800 30 E CB 1.894 31.654 29.700 0.100 0.000 1.276 30 E HN -0.082 nan 8.360 nan 0.000 0.452 31 A N 1.471 124.220 122.820 -0.120 0.000 2.540 31 A HA 0.668 4.987 4.320 -0.001 0.000 0.297 31 A C -2.113 175.355 177.584 -0.194 0.000 1.056 31 A CA -0.621 51.392 52.037 -0.039 0.000 0.700 31 A CB 1.054 20.032 19.000 -0.038 0.000 1.280 31 A HN 0.547 nan 8.150 nan 0.000 0.398 32 Y N 0.439 120.765 120.300 0.045 0.000 2.504 32 Y HA 0.497 5.047 4.550 -0.001 0.000 0.344 32 Y C 0.023 175.939 175.900 0.027 0.000 1.023 32 Y CA -0.896 57.226 58.100 0.037 0.000 1.020 32 Y CB 2.337 40.826 38.460 0.049 0.000 1.282 32 Y HN 0.499 nan 8.280 nan 0.000 0.454 33 V N 4.562 124.577 119.914 0.167 0.000 2.530 33 V HA 0.495 4.614 4.120 -0.001 0.000 0.282 33 V C -0.175 175.957 176.094 0.063 0.000 1.048 33 V CA -0.433 61.909 62.300 0.070 0.000 0.997 33 V CB 0.918 32.742 31.823 0.002 0.000 0.987 33 V HN 0.577 nan 8.190 nan 0.000 0.477 34 V N 2.810 122.740 119.914 0.027 0.000 3.040 34 V HA 0.638 4.757 4.120 -0.001 0.000 0.312 34 V C -1.095 174.976 176.094 -0.037 0.000 1.115 34 V CA -1.197 61.123 62.300 0.034 0.000 0.998 34 V CB 1.772 33.655 31.823 0.100 0.000 1.042 34 V HN 0.584 nan 8.190 nan 0.000 0.433 35 Y N 1.610 121.941 120.300 0.051 0.000 2.304 35 Y HA 0.760 5.310 4.550 -0.000 0.000 0.327 35 Y C 1.139 177.063 175.900 0.040 0.000 1.209 35 Y CA 1.653 59.776 58.100 0.038 0.000 1.299 35 Y CB 1.357 39.831 38.460 0.023 0.000 1.249 35 Y HN 1.462 nan 8.280 nan 0.000 0.519 36 G N 1.559 110.471 108.800 0.186 0.000 2.331 36 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.479 36 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.479 36 G C 0.420 175.334 174.900 0.022 0.000 1.262 36 G CA -0.165 44.996 45.100 0.101 0.000 1.029 36 G HN 0.580 nan 8.290 nan 0.000 0.487 37 E N -1.072 119.089 120.200 -0.064 0.000 2.118 37 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 37 E C 0.237 176.661 176.600 -0.294 0.000 0.992 37 E CA 0.989 57.253 56.400 -0.227 0.000 0.804 37 E CB -0.069 29.396 29.700 -0.391 0.000 0.741 37 E HN 0.405 nan 8.360 nan 0.000 0.458 38 Y N 0.247 120.563 120.300 0.027 0.000 2.354 38 Y HA 0.117 4.666 4.550 -0.002 0.000 0.322 38 Y C 0.919 176.829 175.900 0.017 0.000 1.253 38 Y CA -0.568 57.548 58.100 0.026 0.000 1.272 38 Y CB 1.121 39.601 38.460 0.034 0.000 1.255 38 Y HN -0.085 nan 8.280 nan 0.000 0.500 39 D N 0.625 121.139 120.400 0.190 0.000 2.423 39 D HA 0.204 4.843 4.640 -0.001 0.000 0.212 39 D C -0.333 176.018 176.300 0.084 0.000 1.060 39 D CA 0.723 54.775 54.000 0.086 0.000 0.872 39 D CB 0.862 41.691 40.800 0.048 0.000 1.012 39 D HN 0.285 nan 8.370 nan 0.000 0.503 40 L N 0.783 122.077 121.223 0.118 0.000 2.434 40 L HA 0.518 4.857 4.340 -0.001 0.000 0.260 40 L C -1.167 175.764 176.870 0.101 0.000 0.983 40 L CA -0.845 54.057 54.840 0.103 0.000 0.820 40 L CB 3.362 45.469 42.059 0.080 0.000 1.361 40 L HN -0.206 nan 8.230 nan 0.000 0.410 41 I N 2.205 122.853 120.570 0.131 0.000 2.498 41 I HA 0.682 4.851 4.170 -0.001 0.000 0.290 41 I C -1.423 174.804 176.117 0.184 0.000 1.032 41 I CA -0.574 60.808 61.300 0.137 0.000 1.073 41 I CB 1.955 40.044 38.000 0.148 0.000 1.251 41 I HN 0.279 nan 8.210 nan 0.000 0.426 42 V N 6.881 126.887 119.914 0.154 0.000 2.709 42 V HA 0.440 4.560 4.120 -0.001 0.000 0.308 42 V C -0.494 175.612 176.094 0.021 0.000 1.062 42 V CA -0.844 61.520 62.300 0.105 0.000 0.901 42 V CB 1.885 33.758 31.823 0.084 0.000 1.003 42 V HN 0.650 nan 8.190 nan 0.000 0.425 43 K N 3.641 123.986 120.400 -0.092 0.000 2.265 43 K HA 0.747 5.067 4.320 -0.001 0.000 0.267 43 K C -0.863 175.547 176.600 -0.317 0.000 0.994 43 K CA -0.419 55.610 56.287 -0.429 0.000 0.860 43 K CB 1.694 33.909 32.500 -0.476 0.000 1.099 43 K HN 0.687 nan 8.250 nan 0.000 0.448 44 V N 0.321 120.023 119.914 -0.352 0.000 2.864 44 V HA 0.634 4.754 4.120 -0.001 0.000 0.314 44 V C -1.018 174.895 176.094 -0.302 0.000 1.073 44 V CA -0.782 61.320 62.300 -0.329 0.000 0.956 44 V CB 1.797 33.390 31.823 -0.383 0.000 1.023 44 V HN 0.853 nan 8.190 nan 0.000 0.435 45 E N 1.667 121.698 120.200 -0.281 0.000 2.278 45 E HA 0.628 4.978 4.350 -0.001 0.000 0.272 45 E C -0.977 175.505 176.600 -0.197 0.000 0.890 45 E CA -0.556 55.721 56.400 -0.206 0.000 0.770 45 E CB 2.435 32.038 29.700 -0.162 0.000 1.212 45 E HN 1.073 nan 8.360 nan 0.000 0.415 46 T N -1.504 112.960 114.554 -0.151 0.000 2.901 46 T HA 0.214 4.563 4.350 -0.001 0.000 0.293 46 T C 0.689 175.345 174.700 -0.074 0.000 1.084 46 T CA -0.814 61.214 62.100 -0.119 0.000 1.008 46 T CB 1.464 70.266 68.868 -0.110 0.000 1.170 46 T HN 0.410 nan 8.240 nan 0.000 0.509 47 D N 0.820 121.187 120.400 -0.054 0.000 2.144 47 D HA -0.024 4.615 4.640 -0.001 0.000 0.200 47 D C 1.048 177.332 176.300 -0.028 0.000 0.978 47 D CA 1.423 55.400 54.000 -0.037 0.000 0.833 47 D CB -0.523 40.261 40.800 -0.028 0.000 0.961 47 D HN 0.816 nan 8.370 nan 0.000 0.470 48 T N -3.407 111.134 114.554 -0.023 0.000 2.887 48 T HA 0.388 4.737 4.350 -0.001 0.000 0.292 48 T C 0.679 175.374 174.700 -0.008 0.000 1.087 48 T CA -0.884 61.208 62.100 -0.013 0.000 1.009 48 T CB 1.791 70.655 68.868 -0.005 0.000 1.203 48 T HN -0.071 nan 8.240 nan 0.000 0.518 49 L N 0.996 122.218 121.223 -0.002 0.000 2.093 49 L HA 0.227 4.566 4.340 -0.001 0.000 0.208 49 L C 2.543 179.422 176.870 0.015 0.000 1.085 49 L CA 1.858 56.702 54.840 0.006 0.000 0.755 49 L CB -0.983 41.080 42.059 0.007 0.000 0.904 49 L HN 0.902 nan 8.230 nan 0.000 0.435 50 K N -0.614 119.793 120.400 0.013 0.000 2.032 50 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 50 K C 1.650 178.267 176.600 0.028 0.000 1.048 50 K CA 1.938 58.236 56.287 0.018 0.000 0.927 50 K CB -0.194 32.313 32.500 0.013 0.000 0.712 50 K HN 0.374 nan 8.250 nan 0.000 0.441 51 D N 0.853 121.267 120.400 0.024 0.000 2.178 51 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 51 D C 1.875 178.216 176.300 0.070 0.000 0.974 51 D CA 0.625 54.648 54.000 0.037 0.000 0.841 51 D CB -0.072 40.735 40.800 0.011 0.000 0.953 51 D HN 0.178 nan 8.370 nan 0.000 0.478 52 L N 1.231 122.484 121.223 0.050 0.000 2.027 52 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 52 L C 1.760 178.710 176.870 0.134 0.000 1.074 52 L CA 1.868 56.757 54.840 0.082 0.000 0.745 52 L CB -0.669 41.411 42.059 0.035 0.000 0.898 52 L HN -0.168 nan 8.230 nan 0.000 0.433 53 D N -1.327 119.121 120.400 0.080 0.000 2.117 53 D HA -0.244 4.396 4.640 -0.001 0.000 0.197 53 D C 2.147 178.484 176.300 0.063 0.000 0.987 53 D CA 1.402 55.440 54.000 0.063 0.000 0.829 53 D CB -0.003 40.820 40.800 0.038 0.000 0.961 53 D HN 0.507 nan 8.370 nan 0.000 0.460 54 Q N -1.168 118.674 119.800 0.071 0.000 2.124 54 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 54 Q C 1.903 177.950 176.000 0.077 0.000 0.977 54 Q CA 1.050 56.889 55.803 0.059 0.000 0.850 54 Q CB -0.230 28.544 28.738 0.060 0.000 0.901 54 Q HN 0.392 nan 8.270 nan 0.000 0.429 55 F N 1.619 121.562 119.950 -0.012 0.000 2.075 55 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 55 F C 2.032 177.825 175.800 -0.012 0.000 1.113 55 F CA 1.716 59.707 58.000 -0.015 0.000 1.218 55 F CB -0.376 38.611 39.000 -0.021 0.000 0.984 55 F HN 0.098 nan 8.300 nan 0.000 0.472 56 I N -1.933 118.591 120.570 -0.077 0.000 2.394 56 I HA -0.171 3.999 4.170 -0.001 0.000 0.251 56 I C 1.854 177.873 176.117 -0.162 0.000 1.136 56 I CA 1.912 63.103 61.300 -0.181 0.000 1.425 56 I CB -1.018 36.980 38.000 -0.003 0.000 1.079 56 I HN 0.104 nan 8.210 nan 0.000 0.425 57 T N 0.859 115.359 114.554 -0.091 0.000 2.770 57 T HA -0.033 4.316 4.350 -0.001 0.000 0.258 57 T C 1.818 176.464 174.700 -0.090 0.000 1.039 57 T CA 1.370 63.430 62.100 -0.067 0.000 1.143 57 T CB -0.140 68.712 68.868 -0.027 0.000 0.866 57 T HN 0.368 nan 8.240 nan 0.000 0.428 58 E N 1.122 121.264 120.200 -0.096 0.000 2.158 58 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 58 E C 2.005 178.519 176.600 -0.144 0.000 0.982 58 E CA 0.978 57.324 56.400 -0.090 0.000 0.823 58 E CB 0.066 29.737 29.700 -0.048 0.000 0.766 58 E HN 0.492 nan 8.360 nan 0.000 0.468 59 K N -0.314 119.922 120.400 -0.274 0.000 2.274 59 K HA 0.145 4.464 4.320 -0.001 0.000 0.219 59 K C 2.150 178.552 176.600 -0.331 0.000 1.058 59 K CA -0.182 55.901 56.287 -0.339 0.000 0.920 59 K CB 0.123 32.297 32.500 -0.544 0.000 1.124 59 K HN -0.094 nan 8.250 nan 0.000 0.464 60 I N 2.188 122.478 120.570 -0.467 0.000 2.052 60 I HA -0.274 3.895 4.170 -0.001 0.000 0.235 60 I C 2.177 178.204 176.117 -0.151 0.000 1.046 60 I CA 1.679 62.810 61.300 -0.282 0.000 1.308 60 I CB -1.085 36.763 38.000 -0.253 0.000 1.031 60 I HN 0.209 nan 8.210 nan 0.000 0.395 61 R N 0.483 120.908 120.500 -0.126 0.000 2.241 61 R HA -0.124 4.215 4.340 -0.001 0.000 0.224 61 R C 1.465 177.726 176.300 -0.065 0.000 1.101 61 R CA 0.735 56.791 56.100 -0.073 0.000 0.995 61 R CB -0.126 30.141 30.300 -0.055 0.000 0.870 61 R HN 0.421 nan 8.270 nan 0.000 0.463 62 K N -0.066 120.283 120.400 -0.085 0.000 2.446 62 K HA 0.150 4.469 4.320 -0.001 0.000 0.203 62 K C 0.069 176.634 176.600 -0.058 0.000 1.027 62 K CA -0.030 56.218 56.287 -0.065 0.000 1.166 62 K CB 0.427 32.887 32.500 -0.068 0.000 0.869 62 K HN 0.035 nan 8.250 nan 0.000 0.504 63 M N 2.229 121.793 119.600 -0.060 0.000 2.066 63 M HA 0.162 4.642 4.480 -0.001 0.000 0.340 63 M C -1.808 174.474 176.300 -0.030 0.000 1.053 63 M CA -2.484 52.788 55.300 -0.046 0.000 0.983 63 M CB 1.304 33.872 32.600 -0.053 0.000 1.520 63 M HN -0.142 nan 8.290 nan 0.000 0.428 64 P HA -0.172 nan 4.420 nan 0.000 0.218 64 P C 0.195 177.489 177.300 -0.010 0.000 1.148 64 P CA 1.601 64.692 63.100 -0.015 0.000 0.822 64 P CB 0.178 31.870 31.700 -0.013 0.000 0.784 65 E N -0.020 120.174 120.200 -0.010 0.000 2.268 65 E HA -0.010 4.339 4.350 -0.001 0.000 0.195 65 E C 0.982 177.582 176.600 0.001 0.000 0.995 65 E CA 0.402 56.800 56.400 -0.004 0.000 0.836 65 E CB -0.569 29.129 29.700 -0.004 0.000 0.763 65 E HN 0.371 nan 8.360 nan 0.000 0.491 66 I N 2.034 122.603 120.570 -0.002 0.000 2.396 66 I HA -0.006 4.164 4.170 -0.001 0.000 0.289 66 I C 1.050 177.173 176.117 0.010 0.000 1.056 66 I CA 0.150 61.453 61.300 0.007 0.000 1.365 66 I CB 1.008 39.006 38.000 -0.003 0.000 1.407 66 I HN 0.089 nan 8.210 nan 0.000 0.509 67 Q N 5.339 125.152 119.800 0.022 0.000 2.394 67 Q HA 0.277 4.616 4.340 -0.001 0.000 0.218 67 Q C 0.356 176.375 176.000 0.032 0.000 0.907 67 Q CA 0.591 56.407 55.803 0.021 0.000 0.919 67 Q CB 1.017 29.766 28.738 0.018 0.000 1.051 67 Q HN 0.575 nan 8.270 nan 0.000 0.538 68 M N 1.006 120.640 119.600 0.055 0.000 2.470 68 M HA 0.341 4.820 4.480 -0.001 0.000 0.285 68 M C -1.756 174.612 176.300 0.114 0.000 1.213 68 M CA -0.128 55.218 55.300 0.078 0.000 0.901 68 M CB 2.428 35.078 32.600 0.083 0.000 1.718 68 M HN 0.106 nan 8.290 nan 0.000 0.469 69 T N -0.031 114.584 114.554 0.102 0.000 2.900 69 T HA 0.728 5.078 4.350 -0.001 0.000 0.303 69 T C -1.363 173.383 174.700 0.076 0.000 1.142 69 T CA -0.670 61.481 62.100 0.085 0.000 1.007 69 T CB 1.876 70.768 68.868 0.041 0.000 1.156 69 T HN 0.675 nan 8.240 nan 0.000 0.490 70 S N 0.752 116.458 115.700 0.010 0.000 2.614 70 S HA 0.643 5.112 4.470 -0.001 0.000 0.288 70 S C -0.836 173.744 174.600 -0.034 0.000 1.137 70 S CA -0.482 57.717 58.200 -0.001 0.000 0.992 70 S CB 1.333 64.527 63.200 -0.010 0.000 1.026 70 S HN 0.914 nan 8.310 nan 0.000 0.486 71 T N 5.662 120.222 114.554 0.010 0.000 2.824 71 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 71 T C -0.473 174.249 174.700 0.036 0.000 0.995 71 T CA -0.396 61.720 62.100 0.027 0.000 1.009 71 T CB 0.917 69.808 68.868 0.040 0.000 0.955 71 T HN 0.626 nan 8.240 nan 0.000 0.452 72 M N 3.884 123.522 119.600 0.064 0.000 2.053 72 M HA 0.444 4.923 4.480 -0.001 0.000 0.297 72 M C -0.618 175.747 176.300 0.109 0.000 0.921 72 M CA -0.492 54.855 55.300 0.079 0.000 0.918 72 M CB 1.304 33.953 32.600 0.082 0.000 1.499 72 M HN 0.412 nan 8.290 nan 0.000 0.422 73 I N 2.535 123.148 120.570 0.071 0.000 2.529 73 I HA 0.299 4.468 4.170 -0.001 0.000 0.284 73 I C 0.700 176.866 176.117 0.082 0.000 1.082 73 I CA -0.294 61.042 61.300 0.060 0.000 1.406 73 I CB 1.171 39.191 38.000 0.034 0.000 1.405 73 I HN 0.692 nan 8.210 nan 0.000 0.548 74 A N 7.604 130.479 122.820 0.093 0.000 2.327 74 A HA 0.651 4.970 4.320 -0.001 0.000 0.283 74 A C -0.134 177.485 177.584 0.058 0.000 1.127 74 A CA -0.385 51.718 52.037 0.110 0.000 0.810 74 A CB 0.430 19.524 19.000 0.157 0.000 1.066 74 A HN 0.659 nan 8.150 nan 0.000 0.492 75 I N 0.000 120.600 120.570 0.051 0.000 2.984 75 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.319 61.300 0.032 0.000 1.566 75 I CB 0.000 38.015 38.000 0.025 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494