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 3i1n_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.608 174.600 0.013 0.000 0.000 1 S CA 0.000 58.208 58.200 0.013 0.000 0.000 1 S CB 0.000 63.210 63.200 0.016 0.000 0.000 2 R N 1.896 122.402 120.500 0.010 0.000 3.097 2 R HA 0.167 4.507 4.340 -0.000 0.000 0.212 2 R C -0.633 175.676 176.300 0.015 0.000 1.651 2 R CA 0.140 56.245 56.100 0.007 0.000 1.134 2 R CB -0.536 29.766 30.300 0.003 0.000 1.241 2 R HN 0.249 nan 8.270 nan 0.000 0.640 3 V N 2.396 122.322 119.914 0.020 0.000 2.569 3 V HA 0.040 4.160 4.120 -0.000 0.000 0.301 3 V C 0.031 176.145 176.094 0.032 0.000 1.044 3 V CA -1.220 61.095 62.300 0.025 0.000 0.874 3 V CB 2.048 33.886 31.823 0.024 0.000 1.002 3 V HN 0.700 nan 8.190 nan 0.000 0.424 4 C N 5.312 124.632 119.300 0.034 0.000 2.657 4 C HA 0.129 4.589 4.460 -0.000 0.000 0.404 4 C C 1.814 176.829 174.990 0.041 0.000 1.369 4 C CA 0.054 59.098 59.018 0.044 0.000 1.665 4 C CB -0.390 27.375 27.740 0.043 0.000 2.453 4 C HN 1.026 nan 8.230 nan 0.000 0.599 5 Q N 3.327 123.159 119.800 0.054 0.000 2.291 5 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 5 Q C 1.959 177.973 176.000 0.024 0.000 0.976 5 Q CA 1.527 57.358 55.803 0.047 0.000 0.875 5 Q CB 0.057 28.837 28.738 0.069 0.000 0.927 5 Q HN 0.888 nan 8.270 nan 0.000 0.450 6 V N -0.178 119.746 119.914 0.017 0.000 3.085 6 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 6 V C 1.843 177.932 176.094 -0.009 0.000 1.114 6 V CA 1.708 64.001 62.300 -0.013 0.000 1.108 6 V CB 0.552 32.353 31.823 -0.037 0.000 0.798 6 V HN 0.495 nan 8.190 nan 0.000 0.471 7 T N -3.997 110.560 114.554 0.004 0.000 3.023 7 T HA 0.366 4.716 4.350 -0.000 0.000 0.253 7 T C 1.631 176.334 174.700 0.005 0.000 1.038 7 T CA 1.024 63.124 62.100 0.001 0.000 0.962 7 T CB 0.732 69.604 68.868 0.006 0.000 1.018 7 T HN 1.333 nan 8.240 nan 0.000 0.521 8 G N 1.867 110.673 108.800 0.010 0.000 2.225 8 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 8 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 8 G C 0.082 174.990 174.900 0.014 0.000 0.988 8 G CA 0.024 45.131 45.100 0.011 0.000 0.625 8 G HN 0.646 nan 8.290 nan 0.000 0.527 9 K N 1.619 122.029 120.400 0.016 0.000 2.367 9 K HA 0.207 4.527 4.320 -0.000 0.000 0.275 9 K C 1.099 177.713 176.600 0.022 0.000 1.125 9 K CA 0.719 57.017 56.287 0.018 0.000 1.133 9 K CB 0.048 32.561 32.500 0.022 0.000 0.875 9 K HN 0.752 nan 8.250 nan 0.000 0.467 10 R N 3.064 123.577 120.500 0.021 0.000 2.875 10 R HA 0.545 4.885 4.340 -0.000 0.000 0.251 10 R C -2.702 173.618 176.300 0.034 0.000 1.123 10 R CA -2.270 53.845 56.100 0.025 0.000 1.064 10 R CB -0.111 30.202 30.300 0.022 0.000 1.205 10 R HN 0.184 nan 8.270 nan 0.000 0.503 11 P HA 0.111 nan 4.420 nan 0.000 0.274 11 P C -0.725 176.619 177.300 0.073 0.000 1.231 11 P CA -0.617 62.522 63.100 0.064 0.000 0.790 11 P CB 0.973 32.705 31.700 0.053 0.000 0.951 12 V N -1.644 118.342 119.914 0.120 0.000 3.155 12 V HA 0.890 5.010 4.120 -0.000 0.000 0.313 12 V C -0.332 175.886 176.094 0.206 0.000 1.162 12 V CA -0.821 61.551 62.300 0.119 0.000 1.048 12 V CB 1.566 33.424 31.823 0.059 0.000 1.092 12 V HN 0.653 nan 8.190 nan 0.000 0.447 13 T N -1.181 113.475 114.554 0.170 0.000 2.918 13 T HA 0.960 5.310 4.350 -0.000 0.000 0.286 13 T C 0.049 174.909 174.700 0.267 0.000 1.026 13 T CA -0.096 62.117 62.100 0.187 0.000 1.031 13 T CB 1.388 70.314 68.868 0.097 0.000 1.046 13 T HN 1.879 nan 8.240 nan 0.000 0.479 14 G N 0.992 109.959 108.800 0.278 0.000 2.550 14 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 14 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 14 G C -1.559 173.433 174.900 0.153 0.000 1.402 14 G CA -0.946 44.350 45.100 0.326 0.000 0.784 14 G HN 0.715 nan 8.290 nan 0.000 0.482 15 N N -0.588 118.194 118.700 0.136 0.000 2.530 15 N HA 0.341 5.081 4.740 -0.000 0.000 0.283 15 N C 0.369 175.901 175.510 0.038 0.000 1.238 15 N CA -0.717 52.371 53.050 0.063 0.000 0.971 15 N CB 1.415 39.937 38.487 0.057 0.000 1.195 15 N HN 0.409 nan 8.380 nan 0.000 0.583 16 N N 0.579 119.286 118.700 0.012 0.000 2.510 16 N HA 0.059 4.799 4.740 -0.000 0.000 0.186 16 N C -0.697 174.831 175.510 0.029 0.000 1.051 16 N CA 0.310 53.360 53.050 -0.001 0.000 0.877 16 N CB 0.237 38.709 38.487 -0.024 0.000 1.183 16 N HN 0.344 nan 8.380 nan 0.000 0.443 17 R N 1.187 121.707 120.500 0.034 0.000 1.933 17 R HA -0.099 4.241 4.340 -0.000 0.000 0.367 17 R C 0.133 176.471 176.300 0.063 0.000 1.206 17 R CA 0.120 56.247 56.100 0.045 0.000 1.060 17 R CB -2.682 27.646 30.300 0.047 0.000 3.102 17 R HN 0.387 nan 8.270 nan 0.000 0.490 18 S N 0.968 116.709 115.700 0.069 0.000 2.625 18 S HA 0.305 4.775 4.470 -0.000 0.000 0.262 18 S C 1.203 175.920 174.600 0.194 0.000 1.223 18 S CA -0.407 57.858 58.200 0.110 0.000 0.993 18 S CB 0.590 63.826 63.200 0.059 0.000 1.051 18 S HN 0.622 nan 8.310 nan 0.000 0.562 19 H N 0.756 119.828 119.070 0.004 0.000 2.321 19 H HA 0.108 4.664 4.556 0.000 0.000 0.300 19 H C 2.356 177.687 175.328 0.004 0.000 1.087 19 H CA 1.711 57.762 56.048 0.004 0.000 1.319 19 H CB -1.164 28.600 29.762 0.003 0.000 1.379 19 H HN 0.747 nan 8.280 nan 0.000 0.501 20 A N 0.415 123.320 122.820 0.142 0.000 2.194 20 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 20 A C 1.228 178.843 177.584 0.052 0.000 1.162 20 A CA 0.947 53.028 52.037 0.072 0.000 0.674 20 A CB -0.600 18.428 19.000 0.047 0.000 0.789 20 A HN 0.542 nan 8.150 nan 0.000 0.470 21 L N -1.517 119.741 121.223 0.058 0.000 3.754 21 L HA -0.171 4.169 4.340 -0.000 0.000 0.410 21 L C -1.052 175.837 176.870 0.032 0.000 1.230 21 L CA -0.201 54.662 54.840 0.039 0.000 0.901 21 L CB -1.704 40.370 42.059 0.026 0.000 1.982 21 L HN 0.466 nan 8.230 nan 0.000 0.822 22 N N 1.316 120.036 118.700 0.033 0.000 2.414 22 N HA 0.515 5.255 4.740 -0.000 0.000 0.256 22 N C 0.398 175.921 175.510 0.022 0.000 1.029 22 N CA 0.495 53.559 53.050 0.023 0.000 0.948 22 N CB 1.490 39.988 38.487 0.019 0.000 1.102 22 N HN 0.333 nan 8.380 nan 0.000 0.496 23 A N 2.205 125.036 122.820 0.020 0.000 2.454 23 A HA 0.435 4.755 4.320 -0.000 0.000 0.260 23 A C 0.174 177.765 177.584 0.012 0.000 1.106 23 A CA -0.088 51.961 52.037 0.020 0.000 0.780 23 A CB -0.187 18.826 19.000 0.021 0.000 1.044 23 A HN 0.593 nan 8.150 nan 0.000 0.498 24 T N 1.694 116.253 114.554 0.008 0.000 2.881 24 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 24 T C -0.407 174.290 174.700 -0.005 0.000 0.990 24 T CA -1.089 61.010 62.100 -0.002 0.000 0.976 24 T CB 1.242 70.104 68.868 -0.011 0.000 0.970 24 T HN 0.542 nan 8.240 nan 0.000 0.438 25 K N 2.362 122.761 120.400 -0.001 0.000 2.414 25 K HA 0.406 4.726 4.320 -0.000 0.000 0.272 25 K C 0.544 177.130 176.600 -0.023 0.000 0.993 25 K CA -0.011 56.277 56.287 0.001 0.000 0.964 25 K CB 0.783 33.288 32.500 0.008 0.000 0.925 25 K HN 0.965 nan 8.250 nan 0.000 0.487 26 R N 0.288 120.767 120.500 -0.034 0.000 2.829 26 R HA 0.521 4.861 4.340 -0.000 0.000 0.267 26 R C -1.171 175.076 176.300 -0.088 0.000 1.051 26 R CA -0.913 55.130 56.100 -0.094 0.000 0.927 26 R CB 0.998 31.191 30.300 -0.178 0.000 1.292 26 R HN 0.436 nan 8.270 nan 0.000 0.445 27 R N -0.192 120.212 120.500 -0.159 0.000 2.628 27 R HA 0.522 4.862 4.340 -0.000 0.000 0.288 27 R C -1.356 174.818 176.300 -0.210 0.000 0.980 27 R CA -0.649 55.407 56.100 -0.074 0.000 0.891 27 R CB 1.647 31.939 30.300 -0.015 0.000 1.188 27 R HN 0.392 nan 8.270 nan 0.000 0.450 28 F N 4.085 124.037 119.950 0.003 0.000 2.422 28 F HA 0.546 5.073 4.527 0.000 0.000 0.333 28 F C 0.274 176.075 175.800 0.002 0.000 1.095 28 F CA -0.849 57.154 58.000 0.004 0.000 1.038 28 F CB 1.147 40.150 39.000 0.006 0.000 1.156 28 F HN 0.194 nan 8.300 nan 0.000 0.483 29 L N 0.465 121.784 121.223 0.159 0.000 2.415 29 L HA 0.839 5.179 4.340 -0.000 0.000 0.256 29 L C -3.013 173.900 176.870 0.071 0.000 1.010 29 L CA -2.371 52.526 54.840 0.094 0.000 0.826 29 L CB 1.617 43.705 42.059 0.047 0.000 1.405 29 L HN 0.247 nan 8.230 nan 0.000 0.410 30 P HA 0.188 nan 4.420 nan 0.000 0.274 30 P C -0.911 176.403 177.300 0.023 0.000 1.231 30 P CA -0.298 62.827 63.100 0.042 0.000 0.790 30 P CB 0.392 32.111 31.700 0.033 0.000 0.951 31 N N 1.863 120.589 118.700 0.043 0.000 2.549 31 N HA 0.116 4.856 4.740 -0.000 0.000 0.267 31 N C -0.834 174.695 175.510 0.031 0.000 1.182 31 N CA 0.134 53.208 53.050 0.041 0.000 1.019 31 N CB -0.887 37.677 38.487 0.129 0.000 1.380 31 N HN 0.193 nan 8.380 nan 0.000 0.505 32 L N 2.134 123.287 121.223 -0.117 0.000 2.431 32 L HA 0.378 4.718 4.340 -0.000 0.000 0.260 32 L C 1.430 178.078 176.870 -0.371 0.000 1.098 32 L CA -0.175 54.605 54.840 -0.099 0.000 0.800 32 L CB 0.858 42.877 42.059 -0.066 0.000 1.210 32 L HN 0.472 nan 8.230 nan 0.000 0.465 33 H N -1.494 117.604 119.070 0.045 0.000 3.826 33 H HA 0.045 4.601 4.556 -0.000 0.000 0.256 33 H C -0.118 175.236 175.328 0.044 0.000 1.087 33 H CA 0.727 56.799 56.048 0.040 0.000 1.166 33 H CB 0.482 30.265 29.762 0.035 0.000 1.362 33 H HN 0.654 nan 8.280 nan 0.000 0.803 34 S N 1.705 117.495 115.700 0.151 0.000 3.583 34 S HA -0.247 4.223 4.470 -0.000 0.000 0.398 34 S C -0.373 174.266 174.600 0.066 0.000 0.769 34 S CA 0.624 58.889 58.200 0.109 0.000 1.331 34 S CB -1.788 61.450 63.200 0.063 0.000 1.457 34 S HN 0.649 nan 8.310 nan 0.000 0.608 35 H N 3.236 122.228 119.070 -0.131 0.000 2.569 35 H HA 0.508 5.064 4.556 0.000 0.000 0.357 35 H C 0.152 175.183 175.328 -0.494 0.000 1.153 35 H CA -1.177 54.643 56.048 -0.380 0.000 1.193 35 H CB 1.392 30.764 29.762 -0.649 0.000 1.602 35 H HN 0.747 nan 8.280 nan 0.000 0.523 36 R N 4.030 123.977 120.500 -0.921 0.000 2.205 36 R HA 0.175 4.515 4.340 -0.000 0.000 0.342 36 R C -1.045 174.909 176.300 -0.576 0.000 1.058 36 R CA -0.385 55.343 56.100 -0.621 0.000 0.904 36 R CB -0.021 29.865 30.300 -0.691 0.000 1.089 36 R HN 0.245 nan 8.270 nan 0.000 0.471 37 F N 3.164 123.181 119.950 0.111 0.000 2.399 37 F HA 0.289 4.816 4.527 0.000 0.000 0.334 37 F C 0.354 176.472 175.800 0.530 0.000 1.097 37 F CA -0.534 57.641 58.000 0.292 0.000 1.076 37 F CB 0.845 39.988 39.000 0.238 0.000 1.162 37 F HN 0.403 nan 8.300 nan 0.000 0.495 38 W N 4.258 125.908 121.300 0.583 0.000 2.376 38 W HA 0.442 5.102 4.660 -0.000 0.000 0.322 38 W C 0.090 176.764 176.519 0.257 0.000 1.160 38 W CA -0.698 56.935 57.345 0.479 0.000 1.218 38 W CB 1.736 31.443 29.460 0.411 0.000 1.205 38 W HN 0.482 nan 8.180 nan 0.000 0.559 39 V N 1.314 120.771 119.914 -0.762 0.000 2.908 39 V HA 0.068 4.188 4.120 -0.000 0.000 0.240 39 V C 1.368 177.101 176.094 -0.602 0.000 1.117 39 V CA 1.686 63.670 62.300 -0.527 0.000 1.133 39 V CB -0.084 31.508 31.823 -0.385 0.000 0.857 39 V HN 0.915 nan 8.190 nan 0.000 0.478 40 E N 0.740 120.277 120.200 -1.106 0.000 5.003 40 E HA -0.450 3.900 4.350 -0.000 0.000 0.166 40 E C 1.588 178.055 176.600 -0.222 0.000 1.244 40 E CA 1.664 57.838 56.400 -0.376 0.000 2.281 40 E CB -1.892 27.855 29.700 0.078 0.000 1.825 40 E HN 0.704 nan 8.360 nan 0.000 0.420 41 S N -0.418 115.165 115.700 -0.195 0.000 2.500 41 S HA -0.134 4.336 4.470 -0.000 0.000 0.239 41 S C 1.234 175.755 174.600 -0.132 0.000 0.989 41 S CA 1.804 59.932 58.200 -0.119 0.000 0.951 41 S CB -0.088 63.059 63.200 -0.088 0.000 0.759 41 S HN 0.462 nan 8.310 nan 0.000 0.523 42 E N -0.692 119.373 120.200 -0.225 0.000 2.702 42 E HA 0.241 4.591 4.350 -0.000 0.000 0.225 42 E C -0.712 175.733 176.600 -0.257 0.000 0.942 42 E CA -0.260 56.028 56.400 -0.186 0.000 1.210 42 E CB 0.584 30.204 29.700 -0.134 0.000 1.143 42 E HN 0.161 nan 8.360 nan 0.000 0.544 43 K N 1.519 121.684 120.400 -0.392 0.000 4.430 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.283 43 K C -0.677 175.673 176.600 -0.418 0.000 0.845 43 K CA 0.828 56.876 56.287 -0.398 0.000 0.819 43 K CB -0.826 31.639 32.500 -0.060 0.000 1.735 43 K HN 0.245 nan 8.250 nan 0.000 0.429 44 R N 0.424 120.416 120.500 -0.847 0.000 2.828 44 R HA 0.317 4.657 4.340 -0.000 0.000 0.280 44 R C -1.462 174.638 176.300 -0.333 0.000 1.020 44 R CA -0.771 55.102 56.100 -0.377 0.000 0.855 44 R CB 0.684 30.883 30.300 -0.168 0.000 1.278 44 R HN 0.099 nan 8.270 nan 0.000 0.495 45 F N 3.233 123.252 119.950 0.114 0.000 2.293 45 F HA 0.262 4.789 4.527 -0.000 0.000 0.370 45 F C 0.410 176.287 175.800 0.129 0.000 1.090 45 F CA -1.036 57.070 58.000 0.178 0.000 1.133 45 F CB 1.736 40.861 39.000 0.208 0.000 1.360 45 F HN 0.213 nan 8.300 nan 0.000 0.489 46 V N 0.957 121.075 119.914 0.340 0.000 2.508 46 V HA 0.231 4.351 4.120 -0.000 0.000 0.281 46 V C 0.307 176.603 176.094 0.336 0.000 1.041 46 V CA -0.231 62.259 62.300 0.317 0.000 1.016 46 V CB 1.099 33.136 31.823 0.357 0.000 0.984 46 V HN 0.711 nan 8.190 nan 0.000 0.478 47 T N 6.731 121.437 114.554 0.253 0.000 3.332 47 T HA 0.487 4.837 4.350 -0.000 0.000 0.385 47 T C -0.217 174.599 174.700 0.194 0.000 1.695 47 T CA -0.444 61.761 62.100 0.176 0.000 1.397 47 T CB -0.789 68.121 68.868 0.069 0.000 1.100 47 T HN 0.613 nan 8.240 nan 0.000 0.669 48 L N 2.641 124.050 121.223 0.310 0.000 2.467 48 L HA 0.451 4.791 4.340 -0.000 0.000 0.270 48 L C 1.140 178.144 176.870 0.224 0.000 1.205 48 L CA -0.509 54.497 54.840 0.276 0.000 0.828 48 L CB 0.502 42.761 42.059 0.334 0.000 1.101 48 L HN 0.387 nan 8.230 nan 0.000 0.479 49 R N 2.215 122.812 120.500 0.163 0.000 2.391 49 R HA 0.435 4.775 4.340 -0.000 0.000 0.310 49 R C -1.326 175.057 176.300 0.137 0.000 1.174 49 R CA -0.310 55.866 56.100 0.127 0.000 1.118 49 R CB 0.385 30.733 30.300 0.081 0.000 1.134 49 R HN 0.439 nan 8.270 nan 0.000 0.524 50 V N 2.567 122.591 119.914 0.184 0.000 2.850 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.315 50 V C 0.004 176.191 176.094 0.156 0.000 1.064 50 V CA -0.715 61.693 62.300 0.180 0.000 0.979 50 V CB 2.171 34.158 31.823 0.273 0.000 1.039 50 V HN 0.858 nan 8.190 nan 0.000 0.452 51 S N 2.454 118.227 115.700 0.122 0.000 2.554 51 S HA 0.745 5.215 4.470 -0.000 0.000 0.278 51 S C 0.098 174.775 174.600 0.129 0.000 1.242 51 S CA -0.250 58.024 58.200 0.123 0.000 1.051 51 S CB 1.381 64.628 63.200 0.079 0.000 0.986 51 S HN 1.341 nan 8.310 nan 0.000 0.502 52 A N 2.552 125.464 122.820 0.154 0.000 2.555 52 A HA 0.392 4.712 4.320 -0.000 0.000 0.233 52 A C 1.277 178.898 177.584 0.060 0.000 1.060 52 A CA 0.485 52.570 52.037 0.081 0.000 0.759 52 A CB -0.228 18.806 19.000 0.057 0.000 0.995 52 A HN 1.215 nan 8.150 nan 0.000 0.506 53 K N 0.197 120.619 120.400 0.035 0.000 6.337 53 K HA -0.193 4.127 4.320 -0.000 0.000 0.470 53 K C 1.524 178.136 176.600 0.020 0.000 0.352 53 K CA 2.488 58.789 56.287 0.023 0.000 1.970 53 K CB -1.942 30.573 32.500 0.026 0.000 0.581 53 K HN 1.440 nan 8.250 nan 0.000 0.722 54 G N 1.954 110.774 108.800 0.034 0.000 2.513 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 54 G C 1.779 176.695 174.900 0.027 0.000 1.160 54 G CA 1.821 46.939 45.100 0.029 0.000 0.767 54 G HN 0.425 nan 8.290 nan 0.000 0.571 55 M N -0.264 119.373 119.600 0.061 0.000 2.066 55 M HA -0.050 4.430 4.480 -0.000 0.000 0.259 55 M C 2.852 179.164 176.300 0.019 0.000 1.074 55 M CA 1.411 56.755 55.300 0.073 0.000 1.114 55 M CB -0.409 32.225 32.600 0.057 0.000 1.306 55 M HN 0.150 nan 8.290 nan 0.000 0.411 56 R N -0.275 120.231 120.500 0.009 0.000 2.185 56 R HA -0.169 4.171 4.340 -0.000 0.000 0.247 56 R C 1.994 178.286 176.300 -0.014 0.000 1.159 56 R CA 1.363 57.461 56.100 -0.002 0.000 0.988 56 R CB -0.886 29.413 30.300 -0.001 0.000 0.871 56 R HN 0.315 nan 8.270 nan 0.000 0.458 57 V N 1.101 121.002 119.914 -0.022 0.000 2.255 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 57 V C 2.236 178.292 176.094 -0.063 0.000 1.038 57 V CA 1.606 63.883 62.300 -0.038 0.000 1.008 57 V CB -0.386 31.413 31.823 -0.039 0.000 0.645 57 V HN 0.106 nan 8.190 nan 0.000 0.449 58 I N 0.794 121.303 120.570 -0.101 0.000 2.143 58 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 58 I C 2.060 178.124 176.117 -0.089 0.000 1.068 58 I CA 2.029 63.234 61.300 -0.158 0.000 1.326 58 I CB -0.655 37.159 38.000 -0.310 0.000 1.028 58 I HN 0.340 nan 8.210 nan 0.000 0.412 59 D N -0.129 120.245 120.400 -0.043 0.000 2.311 59 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 59 D C 2.057 178.348 176.300 -0.014 0.000 0.972 59 D CA 0.969 54.963 54.000 -0.010 0.000 0.887 59 D CB -0.067 40.736 40.800 0.005 0.000 0.915 59 D HN 0.436 nan 8.370 nan 0.000 0.497 60 K N 0.431 120.815 120.400 -0.027 0.000 2.290 60 K HA 0.058 4.378 4.320 -0.000 0.000 0.225 60 K C 1.739 178.321 176.600 -0.030 0.000 1.060 60 K CA -0.064 56.209 56.287 -0.023 0.000 0.903 60 K CB 0.224 32.712 32.500 -0.021 0.000 1.158 60 K HN -0.203 nan 8.250 nan 0.000 0.460 61 K N 0.179 120.554 120.400 -0.042 0.000 2.113 61 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 61 K C 0.440 177.006 176.600 -0.056 0.000 1.047 61 K CA 1.139 57.397 56.287 -0.048 0.000 0.928 61 K CB -0.228 32.238 32.500 -0.058 0.000 0.716 61 K HN 0.569 nan 8.250 nan 0.000 0.446 62 G N -0.195 108.562 108.800 -0.070 0.000 2.697 62 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 62 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 62 G C 0.306 175.134 174.900 -0.120 0.000 1.179 62 G CA -0.466 44.590 45.100 -0.074 0.000 0.765 62 G HN 0.088 nan 8.290 nan 0.000 0.649 63 I N 0.082 120.570 120.570 -0.137 0.000 2.315 63 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 63 I C 2.161 178.165 176.117 -0.187 0.000 1.117 63 I CA 1.133 62.308 61.300 -0.209 0.000 1.404 63 I CB -0.265 37.616 38.000 -0.197 0.000 1.071 63 I HN 0.471 nan 8.210 nan 0.000 0.419 64 D N 1.069 121.391 120.400 -0.129 0.000 2.178 64 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 64 D C 2.235 178.464 176.300 -0.118 0.000 0.980 64 D CA 1.719 55.650 54.000 -0.116 0.000 0.842 64 D CB -0.071 40.684 40.800 -0.075 0.000 0.948 64 D HN 0.388 nan 8.370 nan 0.000 0.472 65 T N -0.306 114.182 114.554 -0.110 0.000 2.937 65 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 65 T C 2.290 176.917 174.700 -0.121 0.000 1.051 65 T CA 0.288 62.331 62.100 -0.096 0.000 1.141 65 T CB -0.103 68.720 68.868 -0.075 0.000 0.879 65 T HN -0.032 nan 8.240 nan 0.000 0.459 66 V N 1.793 121.612 119.914 -0.159 0.000 2.379 66 V HA 0.002 4.122 4.120 -0.000 0.000 0.245 66 V C 2.442 178.398 176.094 -0.229 0.000 1.044 66 V CA 1.204 63.398 62.300 -0.178 0.000 1.036 66 V CB -0.679 31.014 31.823 -0.217 0.000 0.664 66 V HN 0.431 nan 8.190 nan 0.000 0.453 67 L N 0.013 121.046 121.223 -0.317 0.000 2.291 67 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 67 L C 2.670 179.357 176.870 -0.306 0.000 1.120 67 L CA 1.030 55.562 54.840 -0.513 0.000 0.799 67 L CB -0.788 40.849 42.059 -0.703 0.000 0.925 67 L HN 0.377 nan 8.230 nan 0.000 0.446 68 A N 0.387 123.104 122.820 -0.173 0.000 1.858 68 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 68 A C 1.209 178.758 177.584 -0.058 0.000 1.190 68 A CA 0.781 52.767 52.037 -0.085 0.000 0.617 68 A CB -0.397 18.562 19.000 -0.068 0.000 0.827 68 A HN 0.424 nan 8.150 nan 0.000 0.443 69 E N -0.900 119.257 120.200 -0.071 0.000 2.470 69 E HA 0.276 4.626 4.350 -0.000 0.000 0.258 69 E C 0.700 177.273 176.600 -0.045 0.000 1.295 69 E CA 0.255 56.626 56.400 -0.048 0.000 1.032 69 E CB 0.165 29.833 29.700 -0.054 0.000 0.980 69 E HN 0.354 nan 8.360 nan 0.000 0.500 70 L N -2.025 119.192 121.223 -0.010 0.000 3.470 70 L HA -0.458 3.882 4.340 -0.000 0.000 0.128 70 L C 2.187 179.108 176.870 0.085 0.000 4.405 70 L CA 2.074 56.935 54.840 0.035 0.000 0.603 70 L CB -1.517 40.558 42.059 0.026 0.000 3.528 70 L HN 0.589 nan 8.230 nan 0.000 0.821 71 R N 0.849 121.418 120.500 0.114 0.000 2.115 71 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 71 R C 2.103 178.444 176.300 0.068 0.000 1.133 71 R CA 2.531 58.717 56.100 0.142 0.000 0.935 71 R CB -0.493 29.896 30.300 0.148 0.000 0.853 71 R HN 0.612 nan 8.270 nan 0.000 0.433 72 A N -0.018 122.825 122.820 0.038 0.000 2.168 72 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 72 A C 2.010 179.605 177.584 0.018 0.000 1.152 72 A CA 1.235 53.284 52.037 0.021 0.000 0.716 72 A CB -0.430 18.573 19.000 0.007 0.000 0.794 72 A HN 0.486 nan 8.150 nan 0.000 0.465 73 R N -2.020 118.494 120.500 0.023 0.000 2.282 73 R HA 0.326 4.666 4.340 -0.000 0.000 0.195 73 R C 1.265 177.580 176.300 0.025 0.000 0.909 73 R CA 1.320 57.431 56.100 0.019 0.000 1.039 73 R CB 0.097 30.406 30.300 0.015 0.000 1.015 73 R HN 0.503 nan 8.270 nan 0.000 0.513 74 G N 0.495 109.316 108.800 0.035 0.000 2.697 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.200 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.200 74 G C -0.512 174.416 174.900 0.046 0.000 1.106 74 G CA -0.130 44.990 45.100 0.033 0.000 0.748 74 G HN 0.365 nan 8.290 nan 0.000 0.503 75 E N 1.934 122.168 120.200 0.057 0.000 2.537 75 E HA 0.121 4.471 4.350 -0.000 0.000 0.269 75 E C 1.480 178.141 176.600 0.102 0.000 1.038 75 E CA 0.962 57.407 56.400 0.075 0.000 0.977 75 E CB 0.502 30.252 29.700 0.082 0.000 0.973 75 E HN 0.743 nan 8.360 nan 0.000 0.456 76 K N 2.696 123.147 120.400 0.085 0.000 1.986 76 K HA -0.167 4.153 4.320 -0.000 0.000 0.215 76 K C 0.765 177.391 176.600 0.043 0.000 1.033 76 K CA 0.831 57.142 56.287 0.039 0.000 0.962 76 K CB -0.689 31.825 32.500 0.023 0.000 0.755 76 K HN 0.651 nan 8.250 nan 0.000 0.444 77 Y N 0.000 120.315 120.300 0.025 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.120 58.100 0.034 0.000 0.000 77 Y CB 0.000 38.478 38.460 0.030 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000