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 1jri_1_L DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGKL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.097 176.094 0.005 0.000 0.000 9 V CA 0.000 62.304 62.300 0.006 0.000 0.000 9 V CB 0.000 31.823 31.823 0.001 0.000 0.000 10 N N 3.809 122.514 118.700 0.008 0.000 2.483 10 N HA 0.195 4.935 4.740 0.000 0.000 0.264 10 N C 1.107 176.619 175.510 0.003 0.000 1.197 10 N CA 0.272 53.326 53.050 0.007 0.000 0.927 10 N CB 1.847 40.339 38.487 0.010 0.000 1.065 10 N HN 0.924 nan 8.380 nan 0.000 0.461 11 V N 1.095 121.010 119.914 0.001 0.000 3.383 11 V HA -0.102 4.018 4.120 0.000 0.000 0.272 11 V C 1.178 177.272 176.094 -0.001 0.000 1.181 11 V CA 1.177 63.476 62.300 -0.001 0.000 1.171 11 V CB -0.646 31.176 31.823 -0.002 0.000 0.800 11 V HN 0.744 nan 8.190 nan 0.000 0.515 12 Q N 0.096 119.897 119.800 0.001 0.000 2.245 12 Q HA 0.338 4.678 4.340 0.000 0.000 0.236 12 Q C 0.519 176.520 176.000 0.003 0.000 0.842 12 Q CA -0.097 55.707 55.803 0.001 0.000 0.945 12 Q CB 0.689 29.428 28.738 0.001 0.000 1.122 12 Q HN 0.621 nan 8.270 nan 0.000 0.506 13 R N 1.784 122.288 120.500 0.006 0.000 3.050 13 R HA 0.192 4.532 4.340 0.000 0.000 0.275 13 R C -2.055 174.249 176.300 0.007 0.000 1.373 13 R CA -1.361 54.746 56.100 0.012 0.000 1.612 13 R CB 0.648 30.961 30.300 0.022 0.000 1.218 13 R HN 0.045 nan 8.270 nan 0.000 0.621 14 P HA -0.188 nan 4.420 nan 0.000 0.217 14 P C 1.083 178.365 177.300 -0.029 0.000 1.148 14 P CA 1.120 64.212 63.100 -0.014 0.000 0.828 14 P CB 0.278 31.969 31.700 -0.015 0.000 0.783 15 L N -0.590 120.622 121.223 -0.020 0.000 2.549 15 L HA -0.115 4.225 4.340 0.000 0.000 0.230 15 L C 1.860 178.702 176.870 -0.046 0.000 1.162 15 L CA 0.925 55.733 54.840 -0.053 0.000 0.834 15 L CB -1.029 41.053 42.059 0.038 0.000 0.947 15 L HN -0.064 nan 8.230 nan 0.000 0.452 16 D N 0.452 120.856 120.400 0.007 0.000 2.219 16 D HA -0.118 4.522 4.640 0.000 0.000 0.205 16 D C 2.215 178.509 176.300 -0.011 0.000 0.970 16 D CA 1.094 55.115 54.000 0.036 0.000 0.851 16 D CB 0.196 41.015 40.800 0.031 0.000 0.943 16 D HN 0.281 nan 8.370 nan 0.000 0.488 17 A N -0.040 122.747 122.820 -0.055 0.000 1.972 17 A HA -0.101 4.219 4.320 0.000 0.000 0.219 17 A C 2.167 179.675 177.584 -0.126 0.000 1.169 17 A CA 0.736 52.732 52.037 -0.067 0.000 0.635 17 A CB -0.561 18.401 19.000 -0.063 0.000 0.810 17 A HN 0.263 nan 8.150 nan 0.000 0.446 18 L N -1.025 120.032 121.223 -0.276 0.000 2.156 18 L HA -0.082 4.258 4.340 0.000 0.000 0.208 18 L C 2.669 179.369 176.870 -0.283 0.000 1.095 18 L CA 0.926 55.444 54.840 -0.538 0.000 0.770 18 L CB -0.479 40.750 42.059 -1.383 0.000 0.914 18 L HN 0.512 nan 8.230 nan 0.000 0.439 19 G N -0.549 108.250 108.800 -0.002 0.000 2.464 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 19 G C 1.200 176.175 174.900 0.125 0.000 1.138 19 G CA 0.136 45.392 45.100 0.260 0.000 0.793 19 G HN 0.331 nan 8.290 nan 0.000 0.539 20 N N 0.728 119.459 118.700 0.052 0.000 2.461 20 N HA 0.027 4.767 4.740 0.000 0.000 0.188 20 N C 1.214 176.742 175.510 0.029 0.000 1.134 20 N CA 0.365 53.437 53.050 0.036 0.000 0.878 20 N CB 0.540 39.037 38.487 0.017 0.000 0.972 20 N HN 0.137 nan 8.380 nan 0.000 0.456 21 S N 0.044 115.761 115.700 0.028 0.000 2.629 21 S HA 0.282 4.752 4.470 0.000 0.000 0.236 21 S C 0.558 175.191 174.600 0.054 0.000 1.010 21 S CA -0.426 57.788 58.200 0.024 0.000 0.981 21 S CB 0.752 63.947 63.200 -0.007 0.000 0.919 21 S HN 0.192 nan 8.310 nan 0.000 0.514 22 L N 3.259 124.537 121.223 0.092 0.000 2.615 22 L HA 0.076 4.416 4.340 0.000 0.000 0.271 22 L C 0.176 177.088 176.870 0.069 0.000 1.183 22 L CA 0.110 55.017 54.840 0.112 0.000 0.933 22 L CB -0.101 42.035 42.059 0.128 0.000 1.199 22 L HN 0.334 nan 8.230 nan 0.000 0.487 23 N N 0.295 119.033 118.700 0.063 0.000 2.952 23 N HA -0.151 4.589 4.740 0.000 0.000 0.245 23 N C -0.395 175.137 175.510 0.037 0.000 1.029 23 N CA 1.054 54.131 53.050 0.045 0.000 0.870 23 N CB -1.156 37.353 38.487 0.038 0.000 1.121 23 N HN 0.699 nan 8.380 nan 0.000 0.559 24 S N -0.972 114.751 115.700 0.038 0.000 2.632 24 S HA 0.783 5.253 4.470 0.000 0.000 0.289 24 S C -3.009 171.609 174.600 0.030 0.000 1.115 24 S CA -1.316 56.902 58.200 0.030 0.000 0.889 24 S CB 3.434 66.649 63.200 0.026 0.000 1.116 24 S HN -0.078 nan 8.310 nan 0.000 0.486 25 P HA 0.303 nan 4.420 nan 0.000 0.268 25 P C -0.388 176.929 177.300 0.028 0.000 1.204 25 P CA -0.161 62.956 63.100 0.028 0.000 0.768 25 P CB 0.683 32.398 31.700 0.024 0.000 0.842 26 V N 0.887 120.821 119.914 0.032 0.000 3.130 26 V HA 0.643 4.763 4.120 0.000 0.000 0.310 26 V C -0.470 175.646 176.094 0.037 0.000 1.158 26 V CA -1.204 61.114 62.300 0.031 0.000 1.029 26 V CB 2.236 34.072 31.823 0.022 0.000 1.057 26 V HN 0.300 nan 8.190 nan 0.000 0.436 27 I N 2.217 122.809 120.570 0.036 0.000 2.418 27 I HA 0.521 4.691 4.170 0.000 0.000 0.287 27 I C -1.329 174.779 176.117 -0.014 0.000 1.008 27 I CA -0.429 60.888 61.300 0.028 0.000 1.104 27 I CB 1.861 39.888 38.000 0.045 0.000 1.264 27 I HN 0.448 nan 8.210 nan 0.000 0.438 28 I N 6.667 127.227 120.570 -0.016 0.000 2.354 28 I HA 0.273 4.443 4.170 0.000 0.000 0.286 28 I C -0.006 176.032 176.117 -0.131 0.000 1.007 28 I CA -0.370 60.887 61.300 -0.071 0.000 1.167 28 I CB 1.337 39.330 38.000 -0.012 0.000 1.320 28 I HN 0.403 nan 8.210 nan 0.000 0.458 29 K N 6.844 127.030 120.400 -0.357 0.000 2.240 29 K HA 0.654 4.974 4.320 0.000 0.000 0.271 29 K C -1.022 175.443 176.600 -0.225 0.000 1.018 29 K CA -0.421 55.644 56.287 -0.369 0.000 0.874 29 K CB 0.777 32.811 32.500 -0.778 0.000 1.098 29 K HN 0.520 nan 8.250 nan 0.000 0.458 30 L N 3.215 124.383 121.223 -0.091 0.000 2.387 30 L HA 0.420 4.760 4.340 0.000 0.000 0.266 30 L C 0.165 177.020 176.870 -0.025 0.000 1.059 30 L CA -1.111 53.703 54.840 -0.044 0.000 0.801 30 L CB 1.164 43.226 42.059 0.005 0.000 1.223 30 L HN 0.534 nan 8.230 nan 0.000 0.456 31 K N 0.499 120.892 120.400 -0.010 0.000 2.382 31 K HA 0.285 4.605 4.320 0.000 0.000 0.275 31 K C 0.775 177.381 176.600 0.010 0.000 1.009 31 K CA 0.729 57.018 56.287 0.004 0.000 0.970 31 K CB 0.464 32.968 32.500 0.006 0.000 0.934 31 K HN 0.886 nan 8.250 nan 0.000 0.479 32 G N 2.157 110.965 108.800 0.013 0.000 2.175 32 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 32 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 32 G C 0.203 175.112 174.900 0.015 0.000 0.982 32 G CA 0.121 45.230 45.100 0.015 0.000 0.641 32 G HN 0.870 nan 8.290 nan 0.000 0.527 33 D N -1.486 118.921 120.400 0.012 0.000 2.911 33 D HA -0.145 4.495 4.640 0.000 0.000 0.199 33 D C 1.109 177.413 176.300 0.006 0.000 1.041 33 D CA 1.484 55.489 54.000 0.008 0.000 1.013 33 D CB -0.428 40.380 40.800 0.015 0.000 1.093 33 D HN 0.625 nan 8.370 nan 0.000 0.431 34 R N 1.025 121.538 120.500 0.021 0.000 2.756 34 R HA 0.211 4.551 4.340 0.000 0.000 0.264 34 R C 0.553 176.879 176.300 0.043 0.000 1.026 34 R CA 0.586 56.710 56.100 0.040 0.000 1.121 34 R CB 0.471 30.827 30.300 0.093 0.000 0.999 34 R HN 0.353 nan 8.270 nan 0.000 0.449 35 E N 1.415 121.630 120.200 0.026 0.000 2.272 35 E HA 0.351 4.701 4.350 0.000 0.000 0.269 35 E C -1.455 175.148 176.600 0.005 0.000 0.877 35 E CA -0.475 55.937 56.400 0.021 0.000 0.755 35 E CB 1.020 30.701 29.700 -0.032 0.000 1.192 35 E HN 0.233 nan 8.360 nan 0.000 0.422 36 F N 2.246 122.161 119.950 -0.059 0.000 2.522 36 F HA 0.573 5.100 4.527 0.000 0.000 0.324 36 F C -0.043 175.736 175.800 -0.035 0.000 1.077 36 F CA -0.540 57.436 58.000 -0.040 0.000 0.944 36 F CB 1.927 40.905 39.000 -0.037 0.000 1.175 36 F HN 0.325 nan 8.300 nan 0.000 0.468 37 R N 1.612 122.170 120.500 0.095 0.000 2.574 37 R HA 0.783 5.123 4.340 0.000 0.000 0.288 37 R C -0.598 175.751 176.300 0.082 0.000 1.004 37 R CA -1.045 55.095 56.100 0.066 0.000 0.895 37 R CB 2.151 32.456 30.300 0.008 0.000 1.191 37 R HN 0.878 nan 8.270 nan 0.000 0.444 38 G N 0.646 109.492 108.800 0.078 0.000 2.428 38 G HA2 0.323 4.283 3.960 0.000 0.000 0.304 38 G HA3 0.323 4.283 3.960 0.000 0.000 0.304 38 G C -1.686 173.247 174.900 0.055 0.000 1.303 38 G CA -0.572 44.570 45.100 0.070 0.000 0.825 38 G HN 0.264 nan 8.290 nan 0.000 0.484 39 V N 0.881 120.825 119.914 0.051 0.000 2.407 39 V HA 0.449 4.569 4.120 0.000 0.000 0.278 39 V C 0.236 176.361 176.094 0.052 0.000 1.037 39 V CA -0.561 61.766 62.300 0.045 0.000 0.900 39 V CB 1.196 33.042 31.823 0.038 0.000 0.983 39 V HN 0.691 nan 8.190 nan 0.000 0.459 40 L N 6.759 128.014 121.223 0.054 0.000 2.410 40 L HA 0.287 4.627 4.340 0.000 0.000 0.273 40 L C 1.026 177.946 176.870 0.084 0.000 1.144 40 L CA 0.895 55.777 54.840 0.071 0.000 0.863 40 L CB 0.309 42.409 42.059 0.068 0.000 1.140 40 L HN 0.564 nan 8.230 nan 0.000 0.463 41 K N 2.253 122.706 120.400 0.089 0.000 2.403 41 K HA 0.292 4.612 4.320 0.000 0.000 0.199 41 K C -0.075 176.573 176.600 0.080 0.000 1.199 41 K CA 0.715 57.046 56.287 0.072 0.000 0.924 41 K CB 0.553 33.081 32.500 0.047 0.000 1.137 41 K HN 0.746 nan 8.250 nan 0.000 0.510 42 S N 0.080 115.846 115.700 0.109 0.000 2.552 42 S HA 0.673 5.143 4.470 0.000 0.000 0.272 42 S C -0.979 173.722 174.600 0.167 0.000 1.150 42 S CA -1.045 57.192 58.200 0.062 0.000 0.849 42 S CB 1.178 64.366 63.200 -0.020 0.000 1.113 42 S HN 0.169 nan 8.310 nan 0.000 0.458 43 F N -0.637 119.317 119.950 0.007 0.000 2.713 43 F HA 0.898 5.425 4.527 0.000 0.000 0.311 43 F C -1.560 174.252 175.800 0.021 0.000 1.141 43 F CA -0.887 57.119 58.000 0.010 0.000 0.939 43 F CB 0.610 39.616 39.000 0.010 0.000 1.325 43 F HN 0.758 nan 8.300 nan 0.000 0.453 44 D N 0.777 121.308 120.400 0.218 0.000 2.493 44 D HA 0.368 5.008 4.640 0.000 0.000 0.239 44 D C 1.041 177.487 176.300 0.244 0.000 1.049 44 D CA -0.626 53.454 54.000 0.134 0.000 1.008 44 D CB 1.145 42.017 40.800 0.120 0.000 1.398 44 D HN 0.932 nan 8.370 nan 0.000 0.513 45 L N -1.385 119.923 121.223 0.141 0.000 2.197 45 L HA -0.188 4.152 4.340 0.000 0.000 0.215 45 L C 1.030 177.882 176.870 -0.030 0.000 1.095 45 L CA 1.533 56.398 54.840 0.041 0.000 0.764 45 L CB -1.051 40.956 42.059 -0.086 0.000 0.897 45 L HN 0.387 nan 8.230 nan 0.000 0.436 46 H N -0.466 118.644 119.070 0.067 0.000 2.547 46 H HA 0.244 4.800 4.556 0.000 0.000 0.266 46 H C 1.061 176.417 175.328 0.047 0.000 0.988 46 H CA 0.657 56.731 56.048 0.044 0.000 1.147 46 H CB 0.241 30.019 29.762 0.027 0.000 1.365 46 H HN 0.271 nan 8.280 nan 0.000 0.589 47 M N -0.390 119.318 119.600 0.180 0.000 2.976 47 M HA -0.222 4.258 4.480 0.000 0.000 0.209 47 M C -0.828 175.538 176.300 0.111 0.000 0.579 47 M CA 0.045 55.420 55.300 0.124 0.000 0.783 47 M CB -0.942 31.689 32.600 0.051 0.000 2.807 47 M HN 0.293 nan 8.290 nan 0.000 0.362 48 N N 2.101 120.880 118.700 0.132 0.000 2.479 48 N HA 0.617 5.357 4.740 0.000 0.000 0.257 48 N C -0.350 175.219 175.510 0.098 0.000 1.232 48 N CA 0.316 53.407 53.050 0.069 0.000 0.920 48 N CB 0.734 39.246 38.487 0.041 0.000 1.105 48 N HN 0.401 nan 8.380 nan 0.000 0.444 49 L N -1.860 119.393 121.223 0.049 0.000 2.469 49 L HA 0.721 5.061 4.340 0.000 0.000 0.256 49 L C -0.944 175.941 176.870 0.025 0.000 1.006 49 L CA -1.060 53.827 54.840 0.078 0.000 0.832 49 L CB 1.288 43.395 42.059 0.081 0.000 1.421 49 L HN 0.089 nan 8.230 nan 0.000 0.410 50 V N 2.211 122.153 119.914 0.047 0.000 2.495 50 V HA 0.613 4.733 4.120 0.000 0.000 0.298 50 V C -0.246 175.870 176.094 0.037 0.000 1.031 50 V CA -0.363 61.951 62.300 0.023 0.000 0.871 50 V CB 1.663 33.499 31.823 0.023 0.000 0.988 50 V HN 0.669 nan 8.190 nan 0.000 0.432 51 L N 3.725 124.967 121.223 0.031 0.000 2.342 51 L HA 0.621 4.961 4.340 0.000 0.000 0.271 51 L C -0.498 176.405 176.870 0.055 0.000 1.008 51 L CA -0.695 54.177 54.840 0.053 0.000 0.818 51 L CB 2.216 44.322 42.059 0.078 0.000 1.296 51 L HN 0.535 nan 8.230 nan 0.000 0.427 52 N N 0.595 119.327 118.700 0.053 0.000 2.417 52 N HA 0.256 4.996 4.740 0.000 0.000 0.300 52 N C -0.776 174.763 175.510 0.049 0.000 1.102 52 N CA -0.192 52.885 53.050 0.045 0.000 0.886 52 N CB 1.037 39.545 38.487 0.036 0.000 1.203 52 N HN 0.499 nan 8.380 nan 0.000 0.496 53 D N -0.721 119.704 120.400 0.042 0.000 2.708 53 D HA -0.204 4.436 4.640 0.000 0.000 0.236 53 D C -0.395 175.933 176.300 0.046 0.000 1.146 53 D CA 0.677 54.698 54.000 0.036 0.000 0.662 53 D CB -1.205 39.611 40.800 0.027 0.000 1.059 53 D HN 0.582 nan 8.370 nan 0.000 0.428 54 A N 0.158 123.022 122.820 0.074 0.000 2.429 54 A HA 0.398 4.718 4.320 0.000 0.000 0.242 54 A C 0.553 178.163 177.584 0.042 0.000 1.088 54 A CA 0.323 52.430 52.037 0.116 0.000 0.784 54 A CB 0.772 19.908 19.000 0.227 0.000 1.038 54 A HN 0.274 nan 8.150 nan 0.000 0.501 55 E N -0.425 119.758 120.200 -0.029 0.000 2.397 55 E HA 0.269 4.619 4.350 0.000 0.000 0.293 55 E C -1.329 174.989 176.600 -0.471 0.000 0.930 55 E CA -0.297 56.000 56.400 -0.170 0.000 0.793 55 E CB 1.195 30.835 29.700 -0.099 0.000 1.259 55 E HN 0.748 nan 8.360 nan 0.000 0.406 56 E N 4.503 124.314 120.200 -0.650 0.000 2.216 56 E HA 0.444 4.794 4.350 0.000 0.000 0.279 56 E C -1.273 175.067 176.600 -0.433 0.000 0.997 56 E CA -0.539 55.282 56.400 -0.964 0.000 0.817 56 E CB 0.822 29.948 29.700 -0.957 0.000 1.096 56 E HN 0.292 nan 8.360 nan 0.000 0.393 57 L N 2.902 123.928 121.223 -0.328 0.000 2.309 57 L HA 0.481 4.821 4.340 0.000 0.000 0.261 57 L C -0.638 176.167 176.870 -0.109 0.000 1.021 57 L CA -0.547 54.192 54.840 -0.168 0.000 0.823 57 L CB 2.161 44.148 42.059 -0.120 0.000 1.366 57 L HN 0.582 nan 8.230 nan 0.000 0.423 58 E N 0.990 121.147 120.200 -0.071 0.000 2.528 58 E HA 0.314 4.664 4.350 0.000 0.000 0.277 58 E C -1.596 174.986 176.600 -0.030 0.000 0.980 58 E CA -0.362 56.013 56.400 -0.042 0.000 0.796 58 E CB 0.963 30.642 29.700 -0.035 0.000 1.427 58 E HN 0.681 nan 8.360 nan 0.000 0.394 59 D N 1.703 122.090 120.400 -0.021 0.000 2.778 59 D HA -0.171 4.469 4.640 0.000 0.000 0.246 59 D C 0.906 177.196 176.300 -0.017 0.000 1.107 59 D CA 1.255 55.247 54.000 -0.013 0.000 0.732 59 D CB -1.117 39.677 40.800 -0.010 0.000 1.055 59 D HN 0.906 nan 8.370 nan 0.000 0.429 60 G N -0.291 108.497 108.800 -0.020 0.000 2.322 60 G HA2 -0.425 3.535 3.960 0.000 0.000 0.264 60 G HA3 -0.425 3.535 3.960 0.000 0.000 0.264 60 G C 0.189 175.071 174.900 -0.030 0.000 0.992 60 G CA 0.734 45.821 45.100 -0.021 0.000 0.624 60 G HN 0.558 nan 8.290 nan 0.000 0.543 61 E N 0.555 120.735 120.200 -0.034 0.000 2.152 61 E HA 0.434 4.784 4.350 0.000 0.000 0.285 61 E C 0.244 176.810 176.600 -0.057 0.000 1.043 61 E CA -0.636 55.742 56.400 -0.038 0.000 0.839 61 E CB 1.780 31.461 29.700 -0.031 0.000 1.069 61 E HN 0.120 nan 8.360 nan 0.000 0.399 62 V N 3.910 123.787 119.914 -0.061 0.000 2.485 62 V HA -0.059 4.061 4.120 0.000 0.000 0.287 62 V C 1.469 177.516 176.094 -0.079 0.000 1.022 62 V CA 0.818 63.068 62.300 -0.085 0.000 1.067 62 V CB 0.784 32.562 31.823 -0.075 0.000 0.967 62 V HN 0.878 nan 8.190 nan 0.000 0.479 63 T N 2.372 116.865 114.554 -0.102 0.000 3.014 63 T HA 0.245 4.596 4.350 0.000 0.000 0.250 63 T C 0.634 175.288 174.700 -0.077 0.000 1.060 63 T CA -0.079 61.974 62.100 -0.079 0.000 1.040 63 T CB 0.362 69.186 68.868 -0.074 0.000 0.971 63 T HN 0.542 nan 8.240 nan 0.000 0.497 64 R N 0.138 120.572 120.500 -0.110 0.000 2.644 64 R HA 0.482 4.822 4.340 0.000 0.000 0.257 64 R C -2.003 174.236 176.300 -0.101 0.000 1.082 64 R CA -0.675 55.374 56.100 -0.084 0.000 0.927 64 R CB 1.434 31.697 30.300 -0.062 0.000 1.258 64 R HN 0.097 nan 8.270 nan 0.000 0.459 65 R N 3.271 123.740 120.500 -0.052 0.000 2.343 65 R HA 0.340 4.680 4.340 0.000 0.000 0.320 65 R C 0.145 176.447 176.300 0.002 0.000 0.956 65 R CA -0.491 55.588 56.100 -0.036 0.000 0.836 65 R CB 1.236 31.521 30.300 -0.024 0.000 1.151 65 R HN 0.385 nan 8.270 nan 0.000 0.450 66 L N 1.617 122.860 121.223 0.034 0.000 2.609 66 L HA 0.352 4.692 4.340 0.000 0.000 0.230 66 L C 1.473 178.380 176.870 0.062 0.000 1.087 66 L CA 1.041 55.924 54.840 0.072 0.000 0.874 66 L CB -0.163 41.990 42.059 0.156 0.000 1.114 66 L HN 1.013 nan 8.230 nan 0.000 0.488 67 G N -0.314 108.518 108.800 0.052 0.000 2.595 67 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 67 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 67 G C 0.309 175.242 174.900 0.055 0.000 1.181 67 G CA 0.218 45.344 45.100 0.043 0.000 0.963 67 G HN 0.160 nan 8.290 nan 0.000 0.541 68 T N 1.033 115.614 114.554 0.045 0.000 2.744 68 T HA 0.587 4.937 4.350 0.000 0.000 0.291 68 T C -0.448 174.278 174.700 0.043 0.000 0.957 68 T CA 0.452 62.578 62.100 0.042 0.000 1.002 68 T CB 1.679 70.564 68.868 0.027 0.000 0.919 68 T HN 1.278 nan 8.240 nan 0.000 0.468 69 V N 4.679 124.618 119.914 0.041 0.000 3.007 69 V HA 0.730 4.850 4.120 0.000 0.000 0.311 69 V C -1.599 174.475 176.094 -0.034 0.000 1.120 69 V CA -1.114 61.193 62.300 0.013 0.000 0.980 69 V CB 2.239 34.085 31.823 0.038 0.000 1.033 69 V HN 0.711 nan 8.190 nan 0.000 0.429 70 L N 6.949 128.137 121.223 -0.058 0.000 2.294 70 L HA 0.675 5.015 4.340 0.000 0.000 0.283 70 L C -0.826 175.971 176.870 -0.122 0.000 1.015 70 L CA 0.152 54.951 54.840 -0.068 0.000 0.831 70 L CB 0.917 42.950 42.059 -0.043 0.000 1.217 70 L HN 0.547 nan 8.230 nan 0.000 0.420 71 I N 4.981 125.464 120.570 -0.145 0.000 2.354 71 I HA 0.453 4.623 4.170 0.000 0.000 0.292 71 I C 0.296 176.347 176.117 -0.110 0.000 0.989 71 I CA -0.777 60.406 61.300 -0.195 0.000 1.188 71 I CB 1.217 39.044 38.000 -0.289 0.000 1.342 71 I HN 0.517 nan 8.210 nan 0.000 0.457 72 R N 3.614 124.056 120.500 -0.097 0.000 2.442 72 R HA 0.155 4.495 4.340 0.000 0.000 0.291 72 R C 1.348 177.624 176.300 -0.041 0.000 1.069 72 R CA -0.023 56.043 56.100 -0.056 0.000 1.022 72 R CB 0.835 31.103 30.300 -0.053 0.000 0.976 72 R HN 0.933 nan 8.270 nan 0.000 0.443 73 G N 1.962 110.760 108.800 -0.002 0.000 2.479 73 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 73 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 73 G C 1.002 175.909 174.900 0.012 0.000 1.115 73 G CA 0.428 45.538 45.100 0.016 0.000 0.757 73 G HN 0.601 nan 8.290 nan 0.000 0.560 74 D N 1.050 121.456 120.400 0.010 0.000 2.149 74 D HA -0.097 4.543 4.640 0.000 0.000 0.198 74 D C 2.103 178.402 176.300 -0.002 0.000 0.990 74 D CA 0.817 54.823 54.000 0.010 0.000 0.839 74 D CB -0.132 40.670 40.800 0.004 0.000 0.948 74 D HN 0.309 nan 8.370 nan 0.000 0.460 75 N N -0.149 118.539 118.700 -0.019 0.000 2.422 75 N HA -0.001 4.739 4.740 0.000 0.000 0.181 75 N C 0.554 176.046 175.510 -0.031 0.000 1.080 75 N CA 0.005 53.041 53.050 -0.024 0.000 0.893 75 N CB 0.879 39.343 38.487 -0.039 0.000 0.973 75 N HN 0.295 nan 8.380 nan 0.000 0.456 76 I N 1.451 122.000 120.570 -0.035 0.000 2.556 76 I HA -0.053 4.117 4.170 0.000 0.000 0.284 76 I C 1.386 177.489 176.117 -0.023 0.000 1.114 76 I CA -0.187 61.086 61.300 -0.045 0.000 1.418 76 I CB 1.289 39.264 38.000 -0.041 0.000 1.394 76 I HN -0.206 nan 8.210 nan 0.000 0.552 77 V N 6.661 126.548 119.914 -0.044 0.000 2.581 77 V HA 0.024 4.144 4.120 0.000 0.000 0.240 77 V C -0.212 175.950 176.094 0.114 0.000 1.054 77 V CA 0.706 63.019 62.300 0.023 0.000 1.076 77 V CB -0.204 31.634 31.823 0.025 0.000 0.748 77 V HN 0.799 nan 8.190 nan 0.000 0.474 78 Y N -2.115 118.184 120.300 -0.002 0.000 2.677 78 Y HA 0.761 5.311 4.550 0.000 0.000 0.334 78 Y C -1.479 174.414 175.900 -0.011 0.000 1.196 78 Y CA -2.157 55.937 58.100 -0.010 0.000 1.059 78 Y CB 0.961 39.417 38.460 -0.008 0.000 1.315 78 Y HN -0.055 nan 8.280 nan 0.000 0.455 79 I N 3.042 123.761 120.570 0.248 0.000 2.582 79 I HA 0.692 4.862 4.170 0.000 0.000 0.292 79 I C -0.794 175.443 176.117 0.200 0.000 1.066 79 I CA -0.792 60.582 61.300 0.123 0.000 1.053 79 I CB 2.385 40.393 38.000 0.013 0.000 1.241 79 I HN 0.858 nan 8.210 nan 0.000 0.421 80 S N 4.901 120.703 115.700 0.169 0.000 2.627 80 S HA 0.655 5.125 4.470 0.000 0.000 0.283 80 S C -0.653 173.990 174.600 0.072 0.000 1.127 80 S CA -1.168 57.110 58.200 0.130 0.000 0.863 80 S CB 2.061 65.374 63.200 0.188 0.000 1.121 80 S HN 0.553 nan 8.310 nan 0.000 0.479 81 R N -0.020 120.509 120.500 0.047 0.000 2.641 81 R HA 0.585 4.925 4.340 0.000 0.000 0.269 81 R C 0.784 177.106 176.300 0.038 0.000 1.074 81 R CA 0.096 56.215 56.100 0.033 0.000 1.133 81 R CB 0.507 30.819 30.300 0.021 0.000 1.029 81 R HN 0.844 nan 8.270 nan 0.000 0.488 82 G N 0.390 109.208 108.800 0.031 0.000 3.107 82 G HA2 0.329 4.289 3.960 0.000 0.000 0.232 82 G HA3 0.329 4.289 3.960 0.000 0.000 0.232 82 G C -0.682 174.231 174.900 0.021 0.000 1.339 82 G CA -0.527 44.590 45.100 0.029 0.000 1.033 82 G HN 0.579 nan 8.290 nan 0.000 0.567 83 K N -3.071 117.340 120.400 0.018 0.000 2.373 83 K HA -0.063 4.257 4.320 0.000 0.000 0.170 83 K C -0.079 176.528 176.600 0.012 0.000 1.479 83 K CA 2.281 58.576 56.287 0.014 0.000 0.737 83 K CB -1.068 31.440 32.500 0.013 0.000 0.601 83 K HN 1.870 nan 8.250 nan 0.000 0.972 84 L N 0.000 121.229 121.223 0.010 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.845 54.840 0.009 0.000 0.813 84 L CB 0.000 42.064 42.059 0.008 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502