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 2ia9_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXEVTDVRL RRVNTDGRXR AIASITLDHE FVVHDIRVID GNNGLFVAXP DATA SEQUENCE SKRTPDGEFR DITHPINSST RGKIQDAVLN EYHRLGDTEA LEFEEAGAS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.506 175.510 -0.007 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 V N 2.737 122.618 119.914 -0.054 0.000 2.338 3 V HA 0.077 4.197 4.120 0.000 0.000 0.255 3 V C 1.051 177.086 176.094 -0.098 0.000 1.082 3 V CA 0.292 62.554 62.300 -0.065 0.000 0.951 3 V CB 0.354 32.153 31.823 -0.041 0.000 1.102 3 V HN 0.863 nan 8.190 nan 0.000 0.489 4 T N 2.963 117.416 114.554 -0.168 0.000 2.737 4 T HA -0.084 4.266 4.350 0.000 0.000 0.265 4 T C 0.607 175.228 174.700 -0.132 0.000 1.038 4 T CA 1.562 63.506 62.100 -0.259 0.000 1.144 4 T CB 0.001 68.553 68.868 -0.526 0.000 0.866 4 T HN 0.745 nan 8.240 nan 0.000 0.434 5 D N -1.019 119.322 120.400 -0.098 0.000 2.596 5 D HA 0.532 5.172 4.640 0.000 0.000 0.234 5 D C -1.667 174.601 176.300 -0.053 0.000 1.181 5 D CA -0.515 53.452 54.000 -0.055 0.000 0.856 5 D CB 2.178 42.956 40.800 -0.037 0.000 1.498 5 D HN -0.133 nan 8.370 nan 0.000 0.446 6 V N 2.642 122.533 119.914 -0.037 0.000 2.569 6 V HA 0.524 4.644 4.120 0.000 0.000 0.301 6 V C -0.578 175.501 176.094 -0.024 0.000 1.044 6 V CA -0.704 61.574 62.300 -0.037 0.000 0.874 6 V CB 1.780 33.585 31.823 -0.030 0.000 1.002 6 V HN 0.454 nan 8.190 nan 0.000 0.424 7 R N 4.519 125.003 120.500 -0.027 0.000 2.562 7 R HA 0.738 5.078 4.340 0.000 0.000 0.298 7 R C -1.627 174.671 176.300 -0.002 0.000 0.961 7 R CA -0.910 55.184 56.100 -0.009 0.000 0.881 7 R CB 2.325 32.623 30.300 -0.004 0.000 1.159 7 R HN 0.339 nan 8.270 nan 0.000 0.450 8 L N 2.737 123.965 121.223 0.009 0.000 2.319 8 L HA 0.628 4.968 4.340 0.000 0.000 0.267 8 L C -0.003 176.877 176.870 0.017 0.000 1.011 8 L CA -0.655 54.195 54.840 0.017 0.000 0.818 8 L CB 1.599 43.683 42.059 0.042 0.000 1.316 8 L HN 0.703 nan 8.230 nan 0.000 0.432 9 R N 0.422 120.929 120.500 0.012 0.000 2.733 9 R HA 0.598 4.938 4.340 0.000 0.000 0.272 9 R C -0.720 175.579 176.300 -0.001 0.000 1.029 9 R CA -1.124 54.981 56.100 0.008 0.000 0.888 9 R CB 0.892 31.195 30.300 0.005 0.000 1.251 9 R HN 0.354 nan 8.270 nan 0.000 0.464 10 R N 0.025 120.522 120.500 -0.004 0.000 3.405 10 R HA -0.129 4.211 4.340 0.000 0.000 0.258 10 R C -0.551 175.746 176.300 -0.005 0.000 1.030 10 R CA 0.727 56.820 56.100 -0.012 0.000 0.691 10 R CB -1.519 28.766 30.300 -0.025 0.000 1.093 10 R HN 0.373 nan 8.270 nan 0.000 0.448 11 V N 1.493 121.420 119.914 0.022 0.000 2.479 11 V HA -0.011 4.109 4.120 0.000 0.000 0.281 11 V C 1.374 177.499 176.094 0.052 0.000 1.031 11 V CA 0.839 63.183 62.300 0.073 0.000 1.038 11 V CB 0.955 32.831 31.823 0.088 0.000 0.981 11 V HN 0.758 nan 8.190 nan 0.000 0.478 12 N N 2.320 121.068 118.700 0.080 0.000 2.741 12 N HA -0.201 4.539 4.740 0.000 0.000 0.250 12 N C 1.112 176.591 175.510 -0.052 0.000 1.115 12 N CA 0.772 53.835 53.050 0.023 0.000 0.724 12 N CB -0.564 37.921 38.487 -0.002 0.000 1.090 12 N HN 0.781 nan 8.380 nan 0.000 0.558 13 T N -0.876 113.652 114.554 -0.043 0.000 3.081 13 T HA -0.021 4.330 4.350 0.000 0.000 0.255 13 T C -0.187 174.479 174.700 -0.056 0.000 1.113 13 T CA 0.608 62.676 62.100 -0.054 0.000 1.082 13 T CB 0.240 69.085 68.868 -0.038 0.000 0.939 13 T HN 0.346 nan 8.240 nan 0.000 0.506 14 D N -1.428 118.938 120.400 -0.056 0.000 2.859 14 D HA 0.344 4.984 4.640 0.000 0.000 0.223 14 D C 0.953 177.222 176.300 -0.052 0.000 1.218 14 D CA -0.278 53.690 54.000 -0.053 0.000 0.850 14 D CB 1.757 42.525 40.800 -0.054 0.000 1.656 14 D HN 0.108 nan 8.370 nan 0.000 0.484 15 G N 1.917 110.692 108.800 -0.042 0.000 2.534 15 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 15 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 15 G C 0.888 175.770 174.900 -0.030 0.000 1.128 15 G CA 0.641 45.724 45.100 -0.030 0.000 0.784 15 G HN 0.229 nan 8.290 nan 0.000 0.542 19 A N 1.049 123.723 122.820 -0.243 0.000 2.590 19 A HA 0.656 4.976 4.320 0.000 0.000 0.296 19 A C -1.290 176.214 177.584 -0.133 0.000 1.050 19 A CA -0.665 51.288 52.037 -0.140 0.000 0.697 19 A CB 0.957 19.903 19.000 -0.090 0.000 1.277 19 A HN 0.050 nan 8.150 nan 0.000 0.411 20 I N 1.361 121.886 120.570 -0.074 0.000 2.385 20 I HA 0.601 4.771 4.170 0.000 0.000 0.294 20 I C 0.630 176.723 176.117 -0.040 0.000 0.988 20 I CA -0.361 60.903 61.300 -0.061 0.000 1.265 20 I CB 1.786 39.764 38.000 -0.037 0.000 1.388 20 I HN 0.824 nan 8.210 nan 0.000 0.480 21 A N 4.425 127.217 122.820 -0.046 0.000 2.355 21 A HA 0.817 5.137 4.320 0.000 0.000 0.324 21 A C -0.615 176.947 177.584 -0.035 0.000 1.117 21 A CA -0.461 51.550 52.037 -0.042 0.000 0.785 21 A CB 1.536 20.496 19.000 -0.067 0.000 1.254 21 A HN 0.612 nan 8.150 nan 0.000 0.453 22 S N 0.577 116.246 115.700 -0.051 0.000 2.532 22 S HA 0.670 5.140 4.470 0.000 0.000 0.299 22 S C -0.322 174.196 174.600 -0.136 0.000 1.105 22 S CA -0.436 57.684 58.200 -0.133 0.000 1.018 22 S CB 0.990 64.100 63.200 -0.151 0.000 1.021 22 S HN 0.809 nan 8.310 nan 0.000 0.483 23 I N -0.006 120.465 120.570 -0.165 0.000 2.910 23 I HA 0.810 4.980 4.170 0.000 0.000 0.310 23 I C -0.772 175.257 176.117 -0.147 0.000 1.043 23 I CA -0.563 60.665 61.300 -0.121 0.000 1.053 23 I CB 2.321 40.274 38.000 -0.079 0.000 1.242 23 I HN 0.356 nan 8.210 nan 0.000 0.452 24 T N 5.158 119.648 114.554 -0.107 0.000 2.841 24 T HA 0.573 4.923 4.350 0.000 0.000 0.285 24 T C -0.399 174.261 174.700 -0.066 0.000 0.991 24 T CA -0.467 61.576 62.100 -0.095 0.000 0.966 24 T CB 1.446 70.262 68.868 -0.087 0.000 0.962 24 T HN 0.404 nan 8.240 nan 0.000 0.438 25 L N 2.589 123.816 121.223 0.006 0.000 2.309 25 L HA 0.442 4.782 4.340 0.000 0.000 0.282 25 L C -0.035 176.844 176.870 0.016 0.000 1.036 25 L CA -0.927 53.927 54.840 0.023 0.000 0.806 25 L CB 0.791 42.919 42.059 0.115 0.000 1.220 25 L HN 0.648 nan 8.230 nan 0.000 0.429 26 D N 2.284 122.650 120.400 -0.057 0.000 2.692 26 D HA -0.247 4.393 4.640 0.000 0.000 0.233 26 D C 0.710 177.047 176.300 0.061 0.000 1.172 26 D CA 1.253 55.240 54.000 -0.021 0.000 0.636 26 D CB -0.892 39.935 40.800 0.046 0.000 1.028 26 D HN 0.907 nan 8.370 nan 0.000 0.419 27 H N -2.343 116.748 119.070 0.034 0.000 3.888 27 H HA -0.261 4.295 4.556 0.000 0.000 0.200 27 H C 1.308 176.660 175.328 0.040 0.000 0.974 27 H CA 1.997 58.062 56.048 0.028 0.000 1.220 27 H CB -0.853 28.922 29.762 0.021 0.000 1.120 27 H HN 0.508 nan 8.280 nan 0.000 0.335 28 E N -1.214 119.076 120.200 0.151 0.000 2.474 28 E HA 0.215 4.565 4.350 0.000 0.000 0.215 28 E C -0.351 176.365 176.600 0.193 0.000 0.867 28 E CA 0.017 56.509 56.400 0.153 0.000 1.135 28 E CB 0.973 30.759 29.700 0.143 0.000 1.147 28 E HN 0.228 nan 8.360 nan 0.000 0.534 29 F N 1.607 121.551 119.950 -0.010 0.000 2.536 29 F HA 0.366 4.893 4.527 -0.000 0.000 0.322 29 F C -1.070 174.697 175.800 -0.055 0.000 1.144 29 F CA -0.934 57.052 58.000 -0.024 0.000 0.924 29 F CB 1.305 40.292 39.000 -0.022 0.000 1.181 29 F HN -0.380 nan 8.300 nan 0.000 0.438 30 V N 6.413 125.929 119.914 -0.664 0.000 2.483 30 V HA 0.575 4.695 4.120 0.000 0.000 0.295 30 V C -0.730 174.940 176.094 -0.707 0.000 1.035 30 V CA -0.797 61.177 62.300 -0.543 0.000 0.896 30 V CB 1.720 33.290 31.823 -0.422 0.000 0.986 30 V HN 0.559 nan 8.190 nan 0.000 0.447 31 V N 4.545 124.159 119.914 -0.500 0.000 2.448 31 V HA 0.519 4.639 4.120 0.000 0.000 0.295 31 V C -0.172 175.679 176.094 -0.406 0.000 1.025 31 V CA -0.633 61.453 62.300 -0.357 0.000 0.859 31 V CB 1.469 33.210 31.823 -0.137 0.000 0.988 31 V HN 0.871 nan 8.190 nan 0.000 0.431 32 H N 2.127 121.141 119.070 -0.094 0.000 3.047 32 H HA 0.290 4.846 4.556 -0.000 0.000 0.253 32 H C 0.213 175.513 175.328 -0.047 0.000 1.587 32 H CA -0.279 55.728 56.048 -0.067 0.000 1.652 32 H CB 0.629 30.352 29.762 -0.065 0.000 1.618 32 H HN 0.688 nan 8.280 nan 0.000 0.956 33 D N 0.289 120.763 120.400 0.122 0.000 2.844 33 D HA -0.201 4.439 4.640 0.000 0.000 0.227 33 D C 0.126 176.426 176.300 -0.000 0.000 1.169 33 D CA 0.768 54.791 54.000 0.037 0.000 0.680 33 D CB -1.572 39.246 40.800 0.031 0.000 1.062 33 D HN 0.323 nan 8.370 nan 0.000 0.421 34 I N 0.274 120.834 120.570 -0.015 0.000 2.634 34 I HA 0.063 4.233 4.170 0.000 0.000 0.284 34 I C 1.205 177.271 176.117 -0.084 0.000 1.124 34 I CA 0.246 61.519 61.300 -0.046 0.000 1.417 34 I CB 0.620 38.589 38.000 -0.052 0.000 1.396 34 I HN -0.281 nan 8.210 nan 0.000 0.571 35 R N 4.692 125.116 120.500 -0.126 0.000 2.621 35 R HA 0.532 4.872 4.340 0.000 0.000 0.292 35 R C -1.370 174.753 176.300 -0.296 0.000 0.969 35 R CA -0.920 55.067 56.100 -0.189 0.000 0.887 35 R CB 2.346 32.539 30.300 -0.179 0.000 1.180 35 R HN 0.318 nan 8.270 nan 0.000 0.450 36 V N 5.592 125.298 119.914 -0.346 0.000 2.385 36 V HA 0.361 4.481 4.120 0.000 0.000 0.269 36 V C 0.273 176.054 176.094 -0.522 0.000 1.043 36 V CA -0.189 61.823 62.300 -0.480 0.000 0.906 36 V CB 0.865 32.327 31.823 -0.603 0.000 0.995 36 V HN 0.556 nan 8.190 nan 0.000 0.467 37 I N 3.619 123.773 120.570 -0.693 0.000 2.474 37 I HA 0.359 4.529 4.170 0.000 0.000 0.294 37 I C -0.391 175.450 176.117 -0.460 0.000 1.005 37 I CA -0.654 60.289 61.300 -0.596 0.000 1.113 37 I CB 2.137 39.709 38.000 -0.712 0.000 1.289 37 I HN 0.477 nan 8.210 nan 0.000 0.436 38 D N 5.166 125.459 120.400 -0.179 0.000 2.453 38 D HA 0.299 4.939 4.640 0.000 0.000 0.223 38 D C 0.561 176.939 176.300 0.129 0.000 1.183 38 D CA 0.033 54.033 54.000 -0.000 0.000 0.933 38 D CB 0.697 41.499 40.800 0.003 0.000 1.038 38 D HN 0.642 nan 8.370 nan 0.000 0.513 39 G N 2.752 111.756 108.800 0.341 0.000 2.479 39 G HA2 -0.062 3.898 3.960 0.000 0.000 0.275 39 G HA3 -0.062 3.898 3.960 0.000 0.000 0.275 39 G C 0.885 175.862 174.900 0.128 0.000 1.421 39 G CA -0.249 45.037 45.100 0.310 0.000 1.059 39 G HN 0.700 nan 8.290 nan 0.000 0.535 40 N N -1.691 117.044 118.700 0.059 0.000 2.461 40 N HA 0.022 4.762 4.740 0.000 0.000 0.188 40 N C 0.593 176.116 175.510 0.023 0.000 1.134 40 N CA 0.194 53.261 53.050 0.028 0.000 0.878 40 N CB 0.172 38.660 38.487 0.002 0.000 0.972 40 N HN 0.334 nan 8.380 nan 0.000 0.456 41 N N 0.245 118.965 118.700 0.034 0.000 2.451 41 N HA 0.179 4.919 4.740 0.000 0.000 0.271 41 N C -0.179 175.372 175.510 0.069 0.000 1.410 41 N CA 0.185 53.254 53.050 0.031 0.000 0.884 41 N CB 1.328 39.813 38.487 -0.004 0.000 1.332 41 N HN 0.384 nan 8.380 nan 0.000 0.498 42 G N 1.024 109.881 108.800 0.095 0.000 2.757 42 G HA2 -0.226 3.734 3.960 0.000 0.000 0.638 42 G HA3 -0.226 3.734 3.960 0.000 0.000 0.638 42 G C -0.535 174.478 174.900 0.187 0.000 1.344 42 G CA -0.876 44.297 45.100 0.122 0.000 0.855 42 G HN 0.149 nan 8.290 nan 0.000 0.537 43 L N 0.287 121.610 121.223 0.167 0.000 2.397 43 L HA 0.687 5.027 4.340 0.000 0.000 0.271 43 L C 0.738 177.718 176.870 0.183 0.000 1.148 43 L CA -0.369 54.536 54.840 0.109 0.000 0.825 43 L CB 0.338 42.426 42.059 0.048 0.000 1.117 43 L HN 0.738 nan 8.230 nan 0.000 0.456 44 F N 0.421 120.346 119.950 -0.040 0.000 2.664 44 F HA 0.809 5.336 4.527 0.000 0.000 0.317 44 F C -0.956 174.806 175.800 -0.064 0.000 1.108 44 F CA -1.347 56.631 58.000 -0.037 0.000 0.957 44 F CB 1.037 40.022 39.000 -0.026 0.000 1.365 44 F HN -0.012 nan 8.300 nan 0.000 0.475 45 V N 2.053 121.929 119.914 -0.063 0.000 2.427 45 V HA 0.804 4.924 4.120 0.000 0.000 0.286 45 V C 0.319 176.381 176.094 -0.053 0.000 1.034 45 V CA -0.220 61.984 62.300 -0.160 0.000 0.893 45 V CB 0.487 32.274 31.823 -0.061 0.000 0.982 45 V HN 1.189 nan 8.190 nan 0.000 0.452 49 S N 0.149 115.897 115.700 0.079 0.000 2.632 49 S HA 0.922 5.392 4.470 0.000 0.000 0.289 49 S C -0.769 173.965 174.600 0.222 0.000 1.115 49 S CA -0.733 57.553 58.200 0.143 0.000 0.889 49 S CB 3.226 66.506 63.200 0.134 0.000 1.116 49 S HN 0.747 nan 8.310 nan 0.000 0.486 50 K N -0.273 120.299 120.400 0.287 0.000 2.509 50 K HA 0.461 4.781 4.320 0.000 0.000 0.266 50 K C -1.275 175.379 176.600 0.091 0.000 0.987 50 K CA -0.833 55.590 56.287 0.227 0.000 0.868 50 K CB 2.162 34.726 32.500 0.107 0.000 1.421 50 K HN 0.694 nan 8.250 nan 0.000 0.444 51 R N 1.292 121.725 120.500 -0.112 0.000 2.234 51 R HA 0.213 4.553 4.340 0.000 0.000 0.324 51 R C -0.841 175.314 176.300 -0.241 0.000 1.054 51 R CA -0.131 55.699 56.100 -0.450 0.000 0.912 51 R CB 0.841 30.886 30.300 -0.425 0.000 1.030 51 R HN 0.571 nan 8.270 nan 0.000 0.455 52 T N 7.106 121.507 114.554 -0.256 0.000 2.919 52 T HA 0.068 4.418 4.350 0.000 0.000 0.302 52 T C -1.514 173.105 174.700 -0.136 0.000 1.031 52 T CA -1.283 60.731 62.100 -0.144 0.000 1.127 52 T CB 1.052 69.850 68.868 -0.117 0.000 0.952 52 T HN 0.485 nan 8.240 nan 0.000 0.540 53 P HA -0.283 nan 4.420 nan 0.000 0.226 53 P C 1.237 178.496 177.300 -0.070 0.000 1.154 53 P CA 1.858 64.918 63.100 -0.065 0.000 0.918 53 P CB 0.000 31.674 31.700 -0.043 0.000 0.790 54 D N -2.480 117.878 120.400 -0.070 0.000 2.178 54 D HA -0.008 4.632 4.640 0.000 0.000 0.202 54 D C 1.510 177.764 176.300 -0.077 0.000 0.974 54 D CA 1.763 55.727 54.000 -0.060 0.000 0.841 54 D CB -0.558 40.212 40.800 -0.049 0.000 0.953 54 D HN 0.322 nan 8.370 nan 0.000 0.478 55 G N -0.143 108.582 108.800 -0.124 0.000 2.551 55 G HA2 -0.192 3.768 3.960 0.000 0.000 0.186 55 G HA3 -0.192 3.768 3.960 0.000 0.000 0.186 55 G C 0.018 174.776 174.900 -0.237 0.000 1.002 55 G CA 0.025 45.031 45.100 -0.158 0.000 0.723 55 G HN 0.683 nan 8.290 nan 0.000 0.481 56 E N 0.208 120.293 120.200 -0.190 0.000 2.250 56 E HA 0.721 5.071 4.350 0.000 0.000 0.265 56 E C -0.877 175.583 176.600 -0.233 0.000 1.033 56 E CA -1.009 55.310 56.400 -0.136 0.000 0.888 56 E CB 1.077 30.767 29.700 -0.016 0.000 1.151 56 E HN 0.059 nan 8.360 nan 0.000 0.412 57 F N 0.641 120.590 119.950 -0.001 0.000 2.397 57 F HA 0.498 5.025 4.527 -0.000 0.000 0.331 57 F C 0.621 176.419 175.800 -0.003 0.000 1.090 57 F CA -0.685 57.316 58.000 0.002 0.000 1.065 57 F CB 1.447 40.450 39.000 0.005 0.000 1.184 57 F HN 0.221 nan 8.300 nan 0.000 0.499 58 R N 0.969 121.580 120.500 0.186 0.000 2.725 58 R HA 0.255 4.595 4.340 0.000 0.000 0.277 58 R C -1.603 174.766 176.300 0.114 0.000 0.987 58 R CA -1.096 55.064 56.100 0.100 0.000 0.901 58 R CB 1.895 32.223 30.300 0.046 0.000 1.207 58 R HN 0.529 nan 8.270 nan 0.000 0.463 59 D N 2.112 122.553 120.400 0.067 0.000 2.425 59 D HA 0.070 4.710 4.640 0.000 0.000 0.247 59 D C 1.447 177.845 176.300 0.163 0.000 1.147 59 D CA 0.154 54.217 54.000 0.103 0.000 0.879 59 D CB 1.018 41.861 40.800 0.072 0.000 1.179 59 D HN 0.422 nan 8.370 nan 0.000 0.456 60 I N 0.753 121.414 120.570 0.151 0.000 2.546 60 I HA -0.142 4.028 4.170 0.000 0.000 0.255 60 I C 1.150 177.364 176.117 0.161 0.000 1.163 60 I CA 1.126 62.511 61.300 0.143 0.000 1.457 60 I CB 0.353 38.419 38.000 0.110 0.000 1.092 60 I HN 0.216 nan 8.210 nan 0.000 0.434 61 T N -0.518 114.146 114.554 0.184 0.000 2.952 61 T HA 0.528 4.878 4.350 0.000 0.000 0.305 61 T C -1.469 173.346 174.700 0.193 0.000 1.064 61 T CA -0.500 61.677 62.100 0.129 0.000 1.008 61 T CB 0.816 69.748 68.868 0.106 0.000 1.078 61 T HN 0.447 nan 8.240 nan 0.000 0.459 62 H N 1.537 120.637 119.070 0.050 0.000 3.060 62 H HA 0.653 5.209 4.556 0.000 0.000 0.330 62 H C -2.971 172.376 175.328 0.031 0.000 1.305 62 H CA -1.573 54.498 56.048 0.040 0.000 1.209 62 H CB -0.130 29.655 29.762 0.038 0.000 1.913 62 H HN 0.408 nan 8.280 nan 0.000 0.534 63 P HA 0.109 nan 4.420 nan 0.000 0.272 63 P C 0.484 177.852 177.300 0.114 0.000 1.223 63 P CA -0.508 62.634 63.100 0.071 0.000 0.784 63 P CB 1.518 33.264 31.700 0.077 0.000 0.923 64 I N 0.949 121.546 120.570 0.045 0.000 2.761 64 I HA -0.118 4.052 4.170 0.000 0.000 0.261 64 I C 0.585 176.744 176.117 0.070 0.000 1.198 64 I CA 0.935 62.269 61.300 0.057 0.000 1.482 64 I CB -0.234 37.771 38.000 0.010 0.000 1.100 64 I HN 0.607 nan 8.210 nan 0.000 0.445 65 N N -2.989 115.745 118.700 0.057 0.000 3.039 65 N HA 0.142 4.882 4.740 0.000 0.000 0.257 65 N C 0.471 176.005 175.510 0.040 0.000 1.497 65 N CA -0.081 52.995 53.050 0.043 0.000 0.861 65 N CB 0.387 38.891 38.487 0.028 0.000 1.479 65 N HN -0.180 nan 8.380 nan 0.000 0.547 66 S N -0.653 115.065 115.700 0.030 0.000 2.383 66 S HA -0.175 4.295 4.470 0.000 0.000 0.227 66 S C 1.639 176.254 174.600 0.025 0.000 1.026 66 S CA 1.488 59.704 58.200 0.027 0.000 0.981 66 S CB -1.114 62.097 63.200 0.019 0.000 0.818 66 S HN 0.731 nan 8.310 nan 0.000 0.472 67 S N 2.080 117.793 115.700 0.021 0.000 2.368 67 S HA -0.160 4.310 4.470 0.000 0.000 0.225 67 S C 2.158 176.769 174.600 0.020 0.000 1.030 67 S CA 1.700 59.912 58.200 0.019 0.000 0.999 67 S CB -1.742 61.467 63.200 0.014 0.000 0.844 67 S HN 0.811 nan 8.310 nan 0.000 0.459 68 T N 0.680 115.246 114.554 0.021 0.000 3.023 68 T HA 0.020 4.370 4.350 0.000 0.000 0.266 68 T C 1.886 176.603 174.700 0.027 0.000 1.093 68 T CA 0.903 63.015 62.100 0.020 0.000 1.129 68 T CB -0.474 68.402 68.868 0.015 0.000 0.899 68 T HN 0.570 nan 8.240 nan 0.000 0.491 69 R N 0.620 121.142 120.500 0.036 0.000 2.096 69 R HA 0.037 4.377 4.340 0.000 0.000 0.235 69 R C 2.621 178.944 176.300 0.038 0.000 1.127 69 R CA 1.790 57.917 56.100 0.044 0.000 0.968 69 R CB -1.061 29.270 30.300 0.052 0.000 0.861 69 R HN 0.471 nan 8.270 nan 0.000 0.440 70 G N 0.699 109.518 108.800 0.032 0.000 2.408 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 70 G C 1.254 176.168 174.900 0.024 0.000 1.150 70 G CA 0.477 45.596 45.100 0.030 0.000 0.776 70 G HN 0.276 nan 8.290 nan 0.000 0.542 71 K N -0.235 120.177 120.400 0.019 0.000 2.032 71 K HA 0.001 4.321 4.320 0.000 0.000 0.209 71 K C 2.439 179.044 176.600 0.008 0.000 1.048 71 K CA 1.002 57.296 56.287 0.012 0.000 0.927 71 K CB -0.235 32.270 32.500 0.008 0.000 0.712 71 K HN 0.323 nan 8.250 nan 0.000 0.441 72 I N 0.694 121.271 120.570 0.012 0.000 2.252 72 I HA -0.294 3.876 4.170 0.000 0.000 0.245 72 I C 2.767 178.885 176.117 0.001 0.000 1.102 72 I CA 1.112 62.415 61.300 0.006 0.000 1.385 72 I CB -0.116 37.893 38.000 0.015 0.000 1.064 72 I HN 0.272 nan 8.210 nan 0.000 0.414 73 Q N 0.902 120.710 119.800 0.013 0.000 2.020 73 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 73 Q C 1.724 177.725 176.000 0.001 0.000 0.982 73 Q CA 2.191 58.000 55.803 0.010 0.000 0.838 73 Q CB 0.046 28.806 28.738 0.036 0.000 0.899 73 Q HN 0.393 nan 8.270 nan 0.000 0.423 74 D N 0.400 120.808 120.400 0.013 0.000 2.106 74 D HA -0.200 4.440 4.640 0.000 0.000 0.191 74 D C 1.788 178.089 176.300 0.001 0.000 0.997 74 D CA 1.610 55.619 54.000 0.015 0.000 0.834 74 D CB -0.594 40.219 40.800 0.022 0.000 0.956 74 D HN 0.442 nan 8.370 nan 0.000 0.448 75 A N 0.468 123.286 122.820 -0.004 0.000 1.896 75 A HA -0.243 4.077 4.320 0.000 0.000 0.220 75 A C 2.538 180.109 177.584 -0.021 0.000 1.206 75 A CA 2.297 54.327 52.037 -0.012 0.000 0.647 75 A CB -0.984 18.004 19.000 -0.019 0.000 0.828 75 A HN 0.187 nan 8.150 nan 0.000 0.455 76 V N -0.969 118.927 119.914 -0.030 0.000 2.379 76 V HA -0.141 3.979 4.120 0.000 0.000 0.245 76 V C 2.434 178.498 176.094 -0.051 0.000 1.044 76 V CA 1.621 63.897 62.300 -0.041 0.000 1.036 76 V CB -0.661 31.128 31.823 -0.057 0.000 0.664 76 V HN 0.451 nan 8.190 nan 0.000 0.453 77 L N 0.348 121.520 121.223 -0.085 0.000 2.156 77 L HA -0.053 4.287 4.340 0.000 0.000 0.208 77 L C 2.051 178.751 176.870 -0.283 0.000 1.095 77 L CA 1.667 56.388 54.840 -0.197 0.000 0.770 77 L CB -1.313 40.643 42.059 -0.173 0.000 0.914 77 L HN 0.386 nan 8.230 nan 0.000 0.439 78 N N -0.893 117.753 118.700 -0.091 0.000 2.120 78 N HA -0.229 4.511 4.740 0.000 0.000 0.188 78 N C 1.650 177.152 175.510 -0.014 0.000 1.024 78 N CA 0.914 53.959 53.050 -0.008 0.000 0.852 78 N CB 0.064 38.567 38.487 0.026 0.000 1.003 78 N HN 0.213 nan 8.380 nan 0.000 0.424 79 E N 0.426 120.616 120.200 -0.017 0.000 2.106 79 E HA -0.167 4.183 4.350 0.000 0.000 0.192 79 E C 1.551 178.146 176.600 -0.007 0.000 0.984 79 E CA 0.974 57.371 56.400 -0.005 0.000 0.806 79 E CB -0.215 29.486 29.700 0.001 0.000 0.750 79 E HN 0.474 nan 8.360 nan 0.000 0.458 80 Y N -0.291 119.933 120.300 -0.126 0.000 2.200 80 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 80 Y C 2.052 177.914 175.900 -0.063 0.000 1.137 80 Y CA 2.227 60.250 58.100 -0.129 0.000 1.163 80 Y CB -0.225 38.119 38.460 -0.194 0.000 0.988 80 Y HN 0.230 nan 8.280 nan 0.000 0.518 81 H N -0.703 118.242 119.070 -0.209 0.000 2.319 81 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 81 H C 2.439 177.625 175.328 -0.236 0.000 1.092 81 H CA 1.379 57.272 56.048 -0.259 0.000 1.302 81 H CB -0.141 29.573 29.762 -0.080 0.000 1.373 81 H HN 0.221 nan 8.280 nan 0.000 0.497 82 R N 0.911 121.393 120.500 -0.031 0.000 2.080 82 R HA -0.140 4.200 4.340 0.000 0.000 0.236 82 R C 2.055 178.302 176.300 -0.088 0.000 1.137 82 R CA 1.551 57.624 56.100 -0.045 0.000 0.943 82 R CB -0.191 30.098 30.300 -0.018 0.000 0.846 82 R HN 0.300 nan 8.270 nan 0.000 0.431 83 L N -0.878 120.273 121.223 -0.120 0.000 2.131 83 L HA 0.050 4.390 4.340 0.000 0.000 0.206 83 L C 2.590 179.373 176.870 -0.146 0.000 1.087 83 L CA 0.993 55.775 54.840 -0.097 0.000 0.767 83 L CB -0.590 41.445 42.059 -0.039 0.000 0.917 83 L HN 0.413 nan 8.230 nan 0.000 0.441 84 G N 0.006 108.603 108.800 -0.339 0.000 2.453 84 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 84 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 84 G C 1.086 175.862 174.900 -0.207 0.000 1.201 84 G CA 0.881 45.762 45.100 -0.365 0.000 0.784 84 G HN 0.266 nan 8.290 nan 0.000 0.545 85 D N 0.057 120.333 120.400 -0.206 0.000 2.221 85 D HA -0.062 4.578 4.640 0.000 0.000 0.204 85 D C 2.636 178.904 176.300 -0.053 0.000 0.982 85 D CA 1.324 55.264 54.000 -0.100 0.000 0.857 85 D CB -0.365 40.386 40.800 -0.083 0.000 0.934 85 D HN 0.258 nan 8.370 nan 0.000 0.475 86 T N 0.586 115.106 114.554 -0.057 0.000 2.732 86 T HA -0.142 4.208 4.350 0.000 0.000 0.261 86 T C 1.824 176.523 174.700 -0.002 0.000 1.040 86 T CA 1.489 63.575 62.100 -0.024 0.000 1.145 86 T CB -0.133 68.721 68.868 -0.023 0.000 0.866 86 T HN 0.296 nan 8.240 nan 0.000 0.427 87 E N 2.436 122.630 120.200 -0.011 0.000 2.153 87 E HA -0.032 4.318 4.350 0.000 0.000 0.194 87 E C 2.038 178.672 176.600 0.058 0.000 0.988 87 E CA 1.527 57.938 56.400 0.019 0.000 0.811 87 E CB -0.659 29.041 29.700 0.001 0.000 0.746 87 E HN 0.421 nan 8.360 nan 0.000 0.466 88 A N 0.260 123.100 122.820 0.032 0.000 1.969 88 A HA -0.015 4.305 4.320 0.000 0.000 0.218 88 A C 2.104 179.778 177.584 0.149 0.000 1.169 88 A CA 1.315 53.405 52.037 0.088 0.000 0.635 88 A CB -0.485 18.534 19.000 0.032 0.000 0.810 88 A HN 0.300 nan 8.150 nan 0.000 0.445 89 L N -0.167 121.103 121.223 0.079 0.000 2.131 89 L HA -0.070 4.270 4.340 0.000 0.000 0.206 89 L C 2.298 179.207 176.870 0.065 0.000 1.087 89 L CA 1.742 56.618 54.840 0.061 0.000 0.767 89 L CB -0.672 41.403 42.059 0.027 0.000 0.917 89 L HN 0.452 nan 8.230 nan 0.000 0.441 90 E N -1.091 119.154 120.200 0.075 0.000 2.085 90 E HA -0.285 4.065 4.350 0.000 0.000 0.194 90 E C 2.091 178.756 176.600 0.108 0.000 0.994 90 E CA 1.544 57.989 56.400 0.074 0.000 0.801 90 E CB -0.305 29.438 29.700 0.072 0.000 0.743 90 E HN 0.428 nan 8.360 nan 0.000 0.453 91 F N 2.074 122.021 119.950 -0.004 0.000 2.084 91 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 91 F C 2.346 178.145 175.800 -0.002 0.000 1.111 91 F CA 1.352 59.351 58.000 -0.001 0.000 1.224 91 F CB 0.117 39.118 39.000 0.001 0.000 0.991 91 F HN -0.108 nan 8.300 nan 0.000 0.471 92 E N 0.332 120.551 120.200 0.032 0.000 2.108 92 E HA -0.298 4.052 4.350 0.000 0.000 0.203 92 E C 2.137 178.668 176.600 -0.115 0.000 1.022 92 E CA 2.074 58.437 56.400 -0.062 0.000 0.823 92 E CB -0.314 29.396 29.700 0.017 0.000 0.744 92 E HN 0.629 nan 8.360 nan 0.000 0.456 93 E N -0.334 119.825 120.200 -0.069 0.000 2.033 93 E HA -0.064 4.286 4.350 0.000 0.000 0.189 93 E C 2.075 178.619 176.600 -0.093 0.000 0.979 93 E CA 0.638 57.000 56.400 -0.064 0.000 0.802 93 E CB -0.108 29.575 29.700 -0.028 0.000 0.763 93 E HN 0.178 nan 8.360 nan 0.000 0.449 94 A N 1.038 123.799 122.820 -0.098 0.000 2.032 94 A HA -0.154 4.166 4.320 0.000 0.000 0.221 94 A C 2.108 179.606 177.584 -0.144 0.000 1.165 94 A CA 2.047 54.027 52.037 -0.096 0.000 0.645 94 A CB -0.655 18.311 19.000 -0.058 0.000 0.807 94 A HN 0.353 nan 8.150 nan 0.000 0.453 95 G N -1.690 106.969 108.800 -0.236 0.000 2.760 95 G HA2 0.271 4.231 3.960 0.000 0.000 0.214 95 G HA3 0.271 4.231 3.960 0.000 0.000 0.214 95 G C 1.712 176.517 174.900 -0.158 0.000 1.212 95 G CA 0.684 45.641 45.100 -0.238 0.000 0.858 95 G HN 0.795 nan 8.290 nan 0.000 0.611 96 A N 1.085 123.810 122.820 -0.159 0.000 2.023 96 A HA -0.070 4.250 4.320 0.000 0.000 0.223 96 A C 2.092 179.635 177.584 -0.069 0.000 1.180 96 A CA 2.021 53.998 52.037 -0.100 0.000 0.659 96 A CB -1.224 17.726 19.000 -0.084 0.000 0.817 96 A HN 0.988 nan 8.150 nan 0.000 0.466 97 S N 0.000 115.660 115.700 -0.067 0.000 2.498 97 S HA 0.000 4.470 4.470 0.000 0.000 0.327 97 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 97 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 97 S HN 0.000 nan 8.310 nan 0.000 0.517