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 1mgq_1_B DATA FIRST_RESID 8 DATA SEQUENCE RVNVQRPLDA LGNSLNSPVI IKLKGDREFR GVLKSFDLHM NLVLNDAEEL DATA SEQUENCE EDGEVTRRLG TVLIRGDNIV YISP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.300 176.300 0.001 0.000 0.000 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 8 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 9 V N 2.761 122.673 119.914 -0.002 0.000 2.435 9 V HA 0.293 4.507 4.120 0.156 0.000 0.290 9 V C -0.114 175.980 176.094 0.001 0.000 1.030 9 V CA -0.888 61.411 62.300 -0.002 0.000 0.881 9 V CB 1.481 33.299 31.823 -0.009 0.000 0.983 9 V HN 0.243 nan 8.190 nan 0.000 0.445 10 N N 2.823 121.525 118.700 0.005 0.000 2.454 10 N HA -0.018 4.816 4.740 0.156 0.000 0.254 10 N C 1.273 176.785 175.510 0.003 0.000 1.228 10 N CA 0.311 53.364 53.050 0.005 0.000 0.900 10 N CB 1.892 40.384 38.487 0.009 0.000 1.089 10 N HN 0.626 nan 8.380 nan 0.000 0.449 11 V N 1.416 121.331 119.914 0.002 0.000 3.026 11 V HA -0.131 4.082 4.120 0.156 0.000 0.265 11 V C 1.264 177.359 176.094 0.001 0.000 1.121 11 V CA 1.462 63.762 62.300 0.000 0.000 1.142 11 V CB -0.503 31.320 31.823 -0.000 0.000 0.730 11 V HN 0.667 nan 8.190 nan 0.000 0.503 12 Q N 0.129 119.931 119.800 0.004 0.000 2.159 12 Q HA 0.381 4.815 4.340 0.156 0.000 0.217 12 Q C -0.003 176.001 176.000 0.007 0.000 0.818 12 Q CA -0.121 55.685 55.803 0.005 0.000 1.008 12 Q CB 0.668 29.409 28.738 0.005 0.000 1.148 12 Q HN 0.634 nan 8.270 nan 0.000 0.491 13 R N 1.234 121.739 120.500 0.008 0.000 2.585 13 R HA 0.197 4.631 4.340 0.156 0.000 0.278 13 R C -2.175 174.130 176.300 0.008 0.000 1.663 13 R CA -1.329 54.779 56.100 0.013 0.000 1.592 13 R CB 0.934 31.246 30.300 0.020 0.000 1.200 13 R HN -0.002 nan 8.270 nan 0.000 0.611 14 P HA -0.121 nan 4.420 nan 0.000 0.222 14 P C 0.925 178.208 177.300 -0.028 0.000 1.147 14 P CA 0.723 63.816 63.100 -0.011 0.000 0.790 14 P CB 0.425 32.120 31.700 -0.008 0.000 0.780 15 L N 0.233 121.450 121.223 -0.010 0.000 2.551 15 L HA -0.048 4.386 4.340 0.156 0.000 0.228 15 L C 1.742 178.584 176.870 -0.046 0.000 1.153 15 L CA 1.437 56.254 54.840 -0.038 0.000 0.851 15 L CB -1.300 40.803 42.059 0.073 0.000 0.959 15 L HN -0.141 nan 8.230 nan 0.000 0.451 16 D N -0.293 120.108 120.400 0.002 0.000 2.310 16 D HA -0.093 4.640 4.640 0.156 0.000 0.212 16 D C 2.234 178.512 176.300 -0.037 0.000 0.965 16 D CA 1.080 55.091 54.000 0.017 0.000 0.879 16 D CB 0.101 40.918 40.800 0.028 0.000 0.921 16 D HN 0.318 nan 8.370 nan 0.000 0.510 17 A N 0.296 123.071 122.820 -0.075 0.000 2.019 17 A HA -0.107 4.307 4.320 0.156 0.000 0.219 17 A C 2.238 179.725 177.584 -0.160 0.000 1.164 17 A CA 0.787 52.770 52.037 -0.090 0.000 0.644 17 A CB -0.474 18.480 19.000 -0.077 0.000 0.805 17 A HN 0.232 nan 8.150 nan 0.000 0.449 18 L N -1.289 119.737 121.223 -0.329 0.000 2.162 18 L HA -0.001 4.433 4.340 0.156 0.000 0.205 18 L C 2.837 179.495 176.870 -0.354 0.000 1.086 18 L CA 0.828 55.313 54.840 -0.592 0.000 0.778 18 L CB -0.854 40.353 42.059 -1.420 0.000 0.928 18 L HN 0.464 nan 8.230 nan 0.000 0.446 19 G N 0.350 109.085 108.800 -0.108 0.000 2.440 19 G HA2 -0.286 3.767 3.960 0.156 0.000 0.218 19 G HA3 -0.286 3.767 3.960 0.156 0.000 0.218 19 G C 1.281 176.244 174.900 0.105 0.000 1.154 19 G CA 0.764 46.009 45.100 0.241 0.000 0.767 19 G HN 0.314 nan 8.290 nan 0.000 0.552 20 N N 0.537 119.254 118.700 0.029 0.000 2.519 20 N HA -0.015 4.818 4.740 0.156 0.000 0.186 20 N C 1.599 177.117 175.510 0.013 0.000 1.062 20 N CA 0.808 53.868 53.050 0.018 0.000 0.910 20 N CB 0.106 38.592 38.487 -0.002 0.000 0.958 20 N HN 0.215 nan 8.380 nan 0.000 0.445 21 S N -0.280 115.421 115.700 0.001 0.000 2.650 21 S HA 0.287 4.851 4.470 0.156 0.000 0.240 21 S C 0.410 175.029 174.600 0.032 0.000 1.007 21 S CA -0.442 57.760 58.200 0.003 0.000 0.984 21 S CB 0.676 63.860 63.200 -0.027 0.000 0.910 21 S HN 0.166 nan 8.310 nan 0.000 0.509 22 L N 2.665 123.932 121.223 0.074 0.000 2.578 22 L HA 0.014 4.448 4.340 0.156 0.000 0.279 22 L C 0.541 177.446 176.870 0.058 0.000 1.227 22 L CA 0.458 55.356 54.840 0.096 0.000 0.900 22 L CB -0.268 41.867 42.059 0.127 0.000 1.144 22 L HN 0.435 nan 8.230 nan 0.000 0.496 23 N N 0.199 118.930 118.700 0.053 0.000 2.782 23 N HA -0.180 4.653 4.740 0.156 0.000 0.251 23 N C -0.696 174.832 175.510 0.031 0.000 1.101 23 N CA 0.635 53.708 53.050 0.038 0.000 0.764 23 N CB -0.647 37.859 38.487 0.032 0.000 1.122 23 N HN 0.552 nan 8.380 nan 0.000 0.561 24 S N -0.227 115.491 115.700 0.031 0.000 2.600 24 S HA 0.606 5.170 4.470 0.156 0.000 0.300 24 S C -2.528 172.087 174.600 0.025 0.000 1.087 24 S CA -1.145 57.069 58.200 0.024 0.000 0.965 24 S CB 2.110 65.321 63.200 0.019 0.000 1.089 24 S HN -0.112 nan 8.310 nan 0.000 0.496 25 P HA 0.288 nan 4.420 nan 0.000 0.271 25 P C -0.938 176.379 177.300 0.029 0.000 1.216 25 P CA -0.324 62.794 63.100 0.029 0.000 0.776 25 P CB 0.470 32.186 31.700 0.027 0.000 0.881 26 V N 0.736 120.671 119.914 0.036 0.000 3.130 26 V HA 0.633 4.847 4.120 0.156 0.000 0.310 26 V C -0.763 175.364 176.094 0.055 0.000 1.158 26 V CA -1.094 61.228 62.300 0.037 0.000 1.029 26 V CB 2.125 33.961 31.823 0.022 0.000 1.057 26 V HN 0.251 nan 8.190 nan 0.000 0.436 27 I N 2.866 123.476 120.570 0.067 0.000 2.441 27 I HA 0.545 4.808 4.170 0.156 0.000 0.295 27 I C -0.953 175.203 176.117 0.065 0.000 0.994 27 I CA -0.680 60.667 61.300 0.079 0.000 1.144 27 I CB 1.931 39.989 38.000 0.097 0.000 1.314 27 I HN 0.431 nan 8.210 nan 0.000 0.445 28 I N 5.155 125.753 120.570 0.048 0.000 2.389 28 I HA 0.365 4.629 4.170 0.156 0.000 0.288 28 I C -0.265 175.782 176.117 -0.117 0.000 0.999 28 I CA -0.933 60.354 61.300 -0.021 0.000 1.129 28 I CB 1.431 39.446 38.000 0.025 0.000 1.288 28 I HN 0.447 nan 8.210 nan 0.000 0.444 29 K N 6.876 127.029 120.400 -0.411 0.000 2.240 29 K HA 0.638 5.051 4.320 0.156 0.000 0.271 29 K C -1.033 175.379 176.600 -0.313 0.000 1.018 29 K CA -0.238 55.746 56.287 -0.504 0.000 0.874 29 K CB 0.862 32.614 32.500 -1.247 0.000 1.098 29 K HN 0.537 nan 8.250 nan 0.000 0.458 30 L N 3.237 124.381 121.223 -0.132 0.000 2.387 30 L HA 0.471 4.904 4.340 0.156 0.000 0.266 30 L C 0.291 177.131 176.870 -0.050 0.000 1.059 30 L CA -1.207 53.596 54.840 -0.061 0.000 0.801 30 L CB 1.201 43.273 42.059 0.023 0.000 1.223 30 L HN 0.508 nan 8.230 nan 0.000 0.456 31 K N 0.612 120.997 120.400 -0.025 0.000 2.448 31 K HA 0.260 4.674 4.320 0.156 0.000 0.278 31 K C 0.798 177.396 176.600 -0.002 0.000 1.009 31 K CA 0.825 57.106 56.287 -0.009 0.000 0.995 31 K CB 0.397 32.896 32.500 -0.001 0.000 0.917 31 K HN 0.889 nan 8.250 nan 0.000 0.481 32 G N 2.480 111.280 108.800 0.001 0.000 2.175 32 G HA2 -0.265 3.789 3.960 0.156 0.000 0.244 32 G HA3 -0.265 3.789 3.960 0.156 0.000 0.244 32 G C 0.067 174.966 174.900 -0.001 0.000 0.982 32 G CA 0.073 45.175 45.100 0.003 0.000 0.641 32 G HN 0.864 nan 8.290 nan 0.000 0.527 33 D N -1.662 118.732 120.400 -0.009 0.000 2.911 33 D HA -0.162 4.572 4.640 0.156 0.000 0.199 33 D C 0.846 177.129 176.300 -0.028 0.000 1.041 33 D CA 1.708 55.697 54.000 -0.018 0.000 1.013 33 D CB -0.793 40.004 40.800 -0.005 0.000 1.093 33 D HN 0.991 nan 8.370 nan 0.000 0.431 34 R N 1.350 121.841 120.500 -0.015 0.000 2.694 34 R HA 0.256 4.690 4.340 0.156 0.000 0.268 34 R C 0.095 176.380 176.300 -0.024 0.000 1.061 34 R CA 0.285 56.373 56.100 -0.019 0.000 1.133 34 R CB 0.709 31.037 30.300 0.047 0.000 1.020 34 R HN 0.151 nan 8.270 nan 0.000 0.475 35 E N 2.775 122.917 120.200 -0.096 0.000 2.292 35 E HA 0.294 4.738 4.350 0.156 0.000 0.272 35 E C -1.732 174.737 176.600 -0.218 0.000 0.881 35 E CA -0.636 55.717 56.400 -0.079 0.000 0.754 35 E CB 0.964 30.615 29.700 -0.083 0.000 1.201 35 E HN 0.420 nan 8.360 nan 0.000 0.425 36 F N 2.120 122.041 119.950 -0.048 0.000 2.546 36 F HA 0.584 5.206 4.527 0.158 0.000 0.320 36 F C 0.176 175.964 175.800 -0.020 0.000 1.076 36 F CA -0.773 57.210 58.000 -0.029 0.000 0.928 36 F CB 2.075 41.059 39.000 -0.027 0.000 1.189 36 F HN 0.270 nan 8.300 nan 0.000 0.465 37 R N 1.340 121.940 120.500 0.167 0.000 2.621 37 R HA 0.833 5.267 4.340 0.156 0.000 0.292 37 R C -0.451 175.928 176.300 0.132 0.000 0.969 37 R CA -1.042 55.124 56.100 0.111 0.000 0.887 37 R CB 2.136 32.466 30.300 0.050 0.000 1.180 37 R HN 0.894 nan 8.270 nan 0.000 0.450 38 G N 0.515 109.374 108.800 0.098 0.000 2.428 38 G HA2 0.286 4.340 3.960 0.156 0.000 0.304 38 G HA3 0.286 4.340 3.960 0.156 0.000 0.304 38 G C -1.719 173.215 174.900 0.056 0.000 1.303 38 G CA -0.615 44.535 45.100 0.082 0.000 0.825 38 G HN 0.284 nan 8.290 nan 0.000 0.484 39 V N 0.901 120.843 119.914 0.047 0.000 2.383 39 V HA 0.451 4.665 4.120 0.156 0.000 0.275 39 V C 0.225 176.343 176.094 0.039 0.000 1.036 39 V CA -0.547 61.776 62.300 0.039 0.000 0.889 39 V CB 1.119 32.962 31.823 0.034 0.000 0.985 39 V HN 0.705 nan 8.190 nan 0.000 0.459 40 L N 6.862 128.110 121.223 0.042 0.000 2.410 40 L HA 0.335 4.769 4.340 0.156 0.000 0.273 40 L C 0.970 177.883 176.870 0.072 0.000 1.144 40 L CA 0.851 55.723 54.840 0.054 0.000 0.863 40 L CB 0.391 42.479 42.059 0.048 0.000 1.140 40 L HN 0.493 nan 8.230 nan 0.000 0.463 41 K N 2.192 122.638 120.400 0.076 0.000 2.435 41 K HA 0.336 4.749 4.320 0.156 0.000 0.199 41 K C -0.077 176.569 176.600 0.076 0.000 1.153 41 K CA 0.188 56.513 56.287 0.064 0.000 0.974 41 K CB 0.659 33.180 32.500 0.036 0.000 0.997 41 K HN 0.584 nan 8.250 nan 0.000 0.547 42 S N -0.158 115.611 115.700 0.115 0.000 2.565 42 S HA 0.637 5.201 4.470 0.156 0.000 0.274 42 S C -1.960 172.756 174.600 0.192 0.000 1.144 42 S CA -0.838 57.411 58.200 0.082 0.000 0.849 42 S CB 0.695 63.899 63.200 0.007 0.000 1.103 42 S HN 0.148 nan 8.310 nan 0.000 0.455 43 F N 1.136 121.081 119.950 -0.008 0.000 2.719 43 F HA 0.801 5.323 4.527 -0.008 0.000 0.309 43 F C -1.314 174.479 175.800 -0.011 0.000 1.138 43 F CA -0.876 57.120 58.000 -0.007 0.000 0.943 43 F CB 0.619 39.615 39.000 -0.007 0.000 1.304 43 F HN 0.574 nan 8.300 nan 0.000 0.445 44 D N 1.533 121.997 120.400 0.108 0.000 2.585 44 D HA 0.322 5.055 4.640 0.156 0.000 0.254 44 D C 0.776 177.132 176.300 0.094 0.000 1.067 44 D CA -0.478 53.513 54.000 -0.015 0.000 1.090 44 D CB 0.940 41.727 40.800 -0.022 0.000 1.408 44 D HN 0.974 nan 8.370 nan 0.000 0.554 45 L N -1.519 119.636 121.223 -0.112 0.000 2.362 45 L HA 0.038 4.472 4.340 0.156 0.000 0.219 45 L C 0.931 177.712 176.870 -0.148 0.000 1.134 45 L CA 1.014 55.777 54.840 -0.128 0.000 0.807 45 L CB -0.619 41.307 42.059 -0.221 0.000 0.927 45 L HN 0.312 nan 8.230 nan 0.000 0.447 46 H N 0.910 120.021 119.070 0.069 0.000 2.547 46 H HA 0.179 4.837 4.556 0.169 0.000 0.266 46 H C 1.104 176.465 175.328 0.056 0.000 0.988 46 H CA 0.747 56.824 56.048 0.049 0.000 1.147 46 H CB 0.026 29.806 29.762 0.030 0.000 1.365 46 H HN 0.466 nan 8.280 nan 0.000 0.589 47 M N -0.229 119.469 119.600 0.164 0.000 2.899 47 M HA -0.213 4.361 4.480 0.156 0.000 0.195 47 M C -0.532 175.841 176.300 0.121 0.000 0.603 47 M CA 0.246 55.627 55.300 0.135 0.000 0.712 47 M CB -1.449 31.192 32.600 0.068 0.000 2.569 47 M HN 0.182 nan 8.290 nan 0.000 0.406 48 N N 2.346 121.134 118.700 0.146 0.000 2.454 48 N HA 0.547 5.381 4.740 0.156 0.000 0.254 48 N C -0.351 175.223 175.510 0.108 0.000 1.228 48 N CA 0.359 53.466 53.050 0.094 0.000 0.900 48 N CB 0.690 39.233 38.487 0.093 0.000 1.089 48 N HN 0.402 nan 8.380 nan 0.000 0.449 49 L N -1.640 119.619 121.223 0.059 0.000 2.469 49 L HA 0.712 5.146 4.340 0.156 0.000 0.256 49 L C -0.827 176.054 176.870 0.018 0.000 1.006 49 L CA -1.111 53.774 54.840 0.075 0.000 0.832 49 L CB 1.286 43.396 42.059 0.086 0.000 1.421 49 L HN 0.066 nan 8.230 nan 0.000 0.410 50 V N 2.280 122.214 119.914 0.033 0.000 2.495 50 V HA 0.584 4.798 4.120 0.156 0.000 0.298 50 V C -0.172 175.926 176.094 0.007 0.000 1.031 50 V CA -0.359 61.941 62.300 0.001 0.000 0.871 50 V CB 1.602 33.429 31.823 0.007 0.000 0.988 50 V HN 0.643 nan 8.190 nan 0.000 0.432 51 L N 4.300 125.512 121.223 -0.019 0.000 2.334 51 L HA 0.644 5.078 4.340 0.156 0.000 0.276 51 L C -0.452 176.424 176.870 0.011 0.000 1.014 51 L CA -0.670 54.171 54.840 0.001 0.000 0.815 51 L CB 2.065 44.120 42.059 -0.006 0.000 1.268 51 L HN 0.549 nan 8.230 nan 0.000 0.428 52 N N 0.742 119.458 118.700 0.026 0.000 2.384 52 N HA 0.276 5.110 4.740 0.156 0.000 0.301 52 N C -0.861 174.673 175.510 0.040 0.000 1.133 52 N CA -0.479 52.588 53.050 0.028 0.000 0.853 52 N CB 1.282 39.783 38.487 0.024 0.000 1.241 52 N HN 0.463 nan 8.380 nan 0.000 0.502 53 D N -0.866 119.559 120.400 0.041 0.000 2.699 53 D HA -0.162 4.572 4.640 0.156 0.000 0.239 53 D C -0.622 175.718 176.300 0.066 0.000 1.136 53 D CA 0.598 54.626 54.000 0.046 0.000 0.668 53 D CB -1.055 39.767 40.800 0.036 0.000 1.060 53 D HN 0.610 nan 8.370 nan 0.000 0.429 54 A N 0.585 123.461 122.820 0.093 0.000 2.340 54 A HA 0.516 4.930 4.320 0.156 0.000 0.268 54 A C 0.491 178.172 177.584 0.162 0.000 1.100 54 A CA -0.130 52.006 52.037 0.165 0.000 0.803 54 A CB 0.940 20.069 19.000 0.216 0.000 1.043 54 A HN 0.161 nan 8.150 nan 0.000 0.488 55 E N 0.860 121.149 120.200 0.149 0.000 2.234 55 E HA 0.308 4.752 4.350 0.156 0.000 0.266 55 E C -1.103 175.376 176.600 -0.202 0.000 0.877 55 E CA -0.545 55.859 56.400 0.007 0.000 0.758 55 E CB 2.278 31.968 29.700 -0.016 0.000 1.170 55 E HN 0.761 nan 8.360 nan 0.000 0.415 56 E N 3.389 123.341 120.200 -0.413 0.000 2.227 56 E HA 0.320 4.764 4.350 0.156 0.000 0.282 56 E C -1.002 175.364 176.600 -0.389 0.000 1.015 56 E CA -0.315 55.597 56.400 -0.814 0.000 0.823 56 E CB 0.764 30.003 29.700 -0.768 0.000 1.081 56 E HN 0.348 nan 8.360 nan 0.000 0.396 57 L N 3.285 124.302 121.223 -0.343 0.000 2.313 57 L HA 0.434 4.867 4.340 0.156 0.000 0.268 57 L C 0.774 177.556 176.870 -0.148 0.000 1.010 57 L CA -0.364 54.368 54.840 -0.180 0.000 0.814 57 L CB 1.555 43.540 42.059 -0.123 0.000 1.304 57 L HN 0.696 nan 8.230 nan 0.000 0.441 58 E N -0.407 119.737 120.200 -0.093 0.000 2.624 58 E HA 0.023 4.467 4.350 0.156 0.000 0.192 58 E C -0.727 175.847 176.600 -0.042 0.000 0.961 58 E CA 0.239 56.598 56.400 -0.068 0.000 1.632 58 E CB 1.268 30.928 29.700 -0.066 0.000 2.082 58 E HN 0.667 nan 8.360 nan 0.000 1.040 59 D N -0.855 119.523 120.400 -0.037 0.000 3.091 59 D HA 0.163 4.897 4.640 0.156 0.000 0.306 59 D C 0.501 176.789 176.300 -0.021 0.000 1.660 59 D CA 0.829 54.815 54.000 -0.023 0.000 0.795 59 D CB 0.388 41.176 40.800 -0.020 0.000 1.331 59 D HN 0.245 nan 8.370 nan 0.000 0.490 60 G N 0.445 109.229 108.800 -0.025 0.000 2.175 60 G HA2 -0.221 3.833 3.960 0.156 0.000 0.244 60 G HA3 -0.221 3.833 3.960 0.156 0.000 0.244 60 G C -0.047 174.837 174.900 -0.027 0.000 0.982 60 G CA -0.067 45.021 45.100 -0.021 0.000 0.641 60 G HN 0.263 nan 8.290 nan 0.000 0.527 61 E N 0.412 120.591 120.200 -0.035 0.000 2.156 61 E HA 0.474 4.918 4.350 0.156 0.000 0.279 61 E C 0.293 176.859 176.600 -0.056 0.000 0.965 61 E CA -0.650 55.727 56.400 -0.038 0.000 0.789 61 E CB 2.032 31.712 29.700 -0.033 0.000 1.098 61 E HN 0.117 nan 8.360 nan 0.000 0.397 62 V N 3.852 123.735 119.914 -0.052 0.000 2.421 62 V HA -0.036 4.178 4.120 0.156 0.000 0.271 62 V C 1.608 177.663 176.094 -0.065 0.000 1.031 62 V CA 0.697 62.957 62.300 -0.066 0.000 1.032 62 V CB 0.113 31.909 31.823 -0.045 0.000 1.009 62 V HN 0.760 nan 8.190 nan 0.000 0.477 63 T N 2.402 116.901 114.554 -0.091 0.000 3.081 63 T HA 0.228 4.671 4.350 0.156 0.000 0.250 63 T C 0.630 175.293 174.700 -0.061 0.000 1.100 63 T CA -0.020 62.035 62.100 -0.074 0.000 1.038 63 T CB 0.293 69.112 68.868 -0.082 0.000 0.962 63 T HN 0.540 nan 8.240 nan 0.000 0.516 64 R N -0.074 120.385 120.500 -0.068 0.000 2.644 64 R HA 0.434 4.868 4.340 0.156 0.000 0.257 64 R C -1.827 174.465 176.300 -0.012 0.000 1.082 64 R CA -0.692 55.391 56.100 -0.028 0.000 0.927 64 R CB 1.412 31.707 30.300 -0.009 0.000 1.258 64 R HN 0.116 nan 8.270 nan 0.000 0.459 65 R N 3.697 124.209 120.500 0.019 0.000 2.562 65 R HA 0.581 5.015 4.340 0.156 0.000 0.298 65 R C -0.934 175.405 176.300 0.064 0.000 0.961 65 R CA -0.840 55.284 56.100 0.041 0.000 0.881 65 R CB 1.764 32.080 30.300 0.026 0.000 1.159 65 R HN 0.358 nan 8.270 nan 0.000 0.450 66 L N 0.867 122.144 121.223 0.090 0.000 2.409 66 L HA 0.361 4.795 4.340 0.156 0.000 0.272 66 L C 1.257 178.164 176.870 0.061 0.000 0.980 66 L CA -0.629 54.258 54.840 0.080 0.000 0.826 66 L CB 2.191 44.315 42.059 0.108 0.000 1.268 66 L HN 0.897 nan 8.230 nan 0.000 0.407 67 G N 0.905 109.729 108.800 0.040 0.000 2.422 67 G HA2 -0.083 3.971 3.960 0.156 0.000 0.218 67 G HA3 -0.083 3.971 3.960 0.156 0.000 0.218 67 G C 0.586 175.503 174.900 0.027 0.000 1.140 67 G CA 0.913 46.032 45.100 0.031 0.000 0.775 67 G HN 0.486 nan 8.290 nan 0.000 0.545 68 T N -1.832 112.734 114.554 0.021 0.000 2.923 68 T HA 0.516 4.960 4.350 0.156 0.000 0.311 68 T C -1.819 172.877 174.700 -0.006 0.000 1.183 68 T CA -0.417 61.689 62.100 0.009 0.000 1.020 68 T CB 1.990 70.861 68.868 0.004 0.000 1.165 68 T HN 0.369 nan 8.240 nan 0.000 0.482 69 V N 5.005 124.900 119.914 -0.032 0.000 2.932 69 V HA 0.821 5.035 4.120 0.156 0.000 0.307 69 V C -1.788 174.249 176.094 -0.096 0.000 1.147 69 V CA -0.907 61.348 62.300 -0.076 0.000 0.951 69 V CB 1.999 33.741 31.823 -0.135 0.000 1.031 69 V HN 0.941 nan 8.190 nan 0.000 0.426 70 L N 7.314 128.481 121.223 -0.094 0.000 2.280 70 L HA 0.689 5.123 4.340 0.156 0.000 0.287 70 L C -0.758 176.042 176.870 -0.117 0.000 1.023 70 L CA 0.139 54.931 54.840 -0.080 0.000 0.819 70 L CB 1.113 43.143 42.059 -0.048 0.000 1.212 70 L HN 0.604 nan 8.230 nan 0.000 0.420 71 I N 5.152 125.645 120.570 -0.128 0.000 2.377 71 I HA 0.432 4.696 4.170 0.156 0.000 0.293 71 I C 0.288 176.359 176.117 -0.077 0.000 0.987 71 I CA -0.754 60.454 61.300 -0.153 0.000 1.185 71 I CB 1.243 39.104 38.000 -0.232 0.000 1.341 71 I HN 0.515 nan 8.210 nan 0.000 0.455 72 R N 3.626 124.088 120.500 -0.064 0.000 2.347 72 R HA 0.155 4.589 4.340 0.156 0.000 0.304 72 R C 1.285 177.575 176.300 -0.016 0.000 1.072 72 R CA -0.003 56.078 56.100 -0.031 0.000 0.980 72 R CB 1.041 31.321 30.300 -0.033 0.000 0.986 72 R HN 0.930 nan 8.270 nan 0.000 0.448 73 G N 2.061 110.869 108.800 0.015 0.000 2.432 73 G HA2 -0.301 3.753 3.960 0.156 0.000 0.219 73 G HA3 -0.301 3.753 3.960 0.156 0.000 0.219 73 G C 0.984 175.898 174.900 0.023 0.000 1.135 73 G CA 0.665 45.785 45.100 0.034 0.000 0.767 73 G HN 0.653 nan 8.290 nan 0.000 0.550 74 D N 0.591 120.997 120.400 0.011 0.000 2.263 74 D HA -0.071 4.663 4.640 0.156 0.000 0.208 74 D C 1.786 178.088 176.300 0.003 0.000 0.971 74 D CA 0.694 54.698 54.000 0.007 0.000 0.867 74 D CB -0.066 40.729 40.800 -0.009 0.000 0.929 74 D HN 0.206 nan 8.370 nan 0.000 0.492 75 N N -0.190 118.507 118.700 -0.005 0.000 2.322 75 N HA 0.080 4.913 4.740 0.156 0.000 0.194 75 N C -0.071 175.430 175.510 -0.015 0.000 1.126 75 N CA 0.034 53.079 53.050 -0.008 0.000 0.845 75 N CB 0.773 39.254 38.487 -0.010 0.000 0.976 75 N HN 0.328 nan 8.380 nan 0.000 0.475 76 I N 0.719 121.281 120.570 -0.013 0.000 2.428 76 I HA 0.059 4.323 4.170 0.156 0.000 0.289 76 I C 1.449 177.553 176.117 -0.022 0.000 1.019 76 I CA -0.356 60.925 61.300 -0.031 0.000 1.351 76 I CB 1.753 39.739 38.000 -0.022 0.000 1.412 76 I HN -0.235 nan 8.210 nan 0.000 0.513 77 V N 6.318 126.194 119.914 -0.063 0.000 2.341 77 V HA -0.067 4.147 4.120 0.156 0.000 0.240 77 V C -0.076 176.075 176.094 0.096 0.000 1.035 77 V CA 1.112 63.410 62.300 -0.004 0.000 1.033 77 V CB -0.367 31.440 31.823 -0.028 0.000 0.678 77 V HN 0.794 nan 8.190 nan 0.000 0.464 78 Y N -2.341 117.965 120.300 0.010 0.000 2.670 78 Y HA 0.791 5.431 4.550 0.150 0.000 0.334 78 Y C -1.235 174.664 175.900 -0.001 0.000 1.185 78 Y CA -2.285 55.815 58.100 0.000 0.000 1.053 78 Y CB 1.200 39.659 38.460 -0.001 0.000 1.298 78 Y HN -0.043 nan 8.280 nan 0.000 0.459 79 I N 1.915 122.642 120.570 0.262 0.000 2.534 79 I HA 0.463 4.726 4.170 0.156 0.000 0.288 79 I C -0.934 175.284 176.117 0.169 0.000 1.077 79 I CA -0.789 60.599 61.300 0.146 0.000 1.051 79 I CB 2.314 40.328 38.000 0.023 0.000 1.234 79 I HN 0.686 nan 8.210 nan 0.000 0.425 80 S N 7.378 123.176 115.700 0.163 0.000 2.640 80 S HA 0.639 5.203 4.470 0.156 0.000 0.320 80 S C -2.562 172.070 174.600 0.053 0.000 1.097 80 S CA -1.302 56.961 58.200 0.104 0.000 1.092 80 S CB 0.991 64.272 63.200 0.135 0.000 0.988 80 S HN 0.248 nan 8.310 nan 0.000 0.470 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.105 63.100 0.008 0.000 0.000 81 P CB 0.000 31.692 31.700 -0.012 0.000 0.000