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 1n9r_1_A DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRCNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.808 176.870 -0.103 0.000 1.165 19 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 19 L CB 0.000 41.896 42.059 -0.271 0.000 0.961 20 K N 0.753 121.108 120.400 -0.074 0.000 2.366 20 K HA -0.141 4.179 4.320 0.000 0.000 0.202 20 K C 1.522 178.109 176.600 -0.021 0.000 1.045 20 K CA 1.349 57.613 56.287 -0.038 0.000 0.934 20 K CB -0.281 32.205 32.500 -0.023 0.000 0.746 20 K HN 0.504 nan 8.250 nan 0.000 0.470 21 G N 0.556 109.328 108.800 -0.045 0.000 2.679 21 G HA2 -0.115 3.845 3.960 0.000 0.000 0.212 21 G HA3 -0.115 3.845 3.960 0.000 0.000 0.212 21 G C 1.166 175.994 174.900 -0.119 0.000 1.137 21 G CA 0.186 45.253 45.100 -0.056 0.000 0.787 21 G HN 0.166 nan 8.290 nan 0.000 0.534 22 L N 0.610 121.779 121.223 -0.091 0.000 2.766 22 L HA 0.221 4.561 4.340 0.000 0.000 0.242 22 L C 0.554 177.513 176.870 0.148 0.000 1.136 22 L CA -0.364 54.415 54.840 -0.103 0.000 0.933 22 L CB 0.660 42.651 42.059 -0.112 0.000 1.241 22 L HN -0.118 nan 8.230 nan 0.000 0.522 23 V N 1.684 121.665 119.914 0.111 0.000 2.843 23 V HA -0.143 3.977 4.120 0.000 0.000 0.305 23 V C 1.324 177.507 176.094 0.148 0.000 1.120 23 V CA 0.653 63.012 62.300 0.099 0.000 1.254 23 V CB 0.157 32.007 31.823 0.044 0.000 0.901 23 V HN 0.630 nan 8.190 nan 0.000 0.503 24 N N 0.945 119.668 118.700 0.038 0.000 2.778 24 N HA -0.192 4.548 4.740 0.000 0.000 0.249 24 N C 0.019 175.438 175.510 -0.152 0.000 1.069 24 N CA 1.302 54.316 53.050 -0.060 0.000 0.831 24 N CB -0.865 37.554 38.487 -0.112 0.000 1.142 24 N HN 0.951 nan 8.380 nan 0.000 0.573 25 H N -0.012 119.047 119.070 -0.019 0.000 2.525 25 H HA 0.413 4.969 4.556 0.000 0.000 0.340 25 H C 0.584 175.903 175.328 -0.014 0.000 1.168 25 H CA -0.430 55.608 56.048 -0.015 0.000 1.247 25 H CB 0.979 30.732 29.762 -0.015 0.000 1.568 25 H HN -0.051 nan 8.280 nan 0.000 0.536 26 R N 1.738 122.314 120.500 0.127 0.000 2.267 26 R HA 0.310 4.650 4.340 0.000 0.000 0.319 26 R C -0.696 175.639 176.300 0.059 0.000 1.067 26 R CA -0.275 55.862 56.100 0.063 0.000 0.936 26 R CB 0.148 30.470 30.300 0.037 0.000 1.006 26 R HN 0.485 nan 8.270 nan 0.000 0.452 27 V N 0.068 120.006 119.914 0.040 0.000 3.156 27 V HA 0.938 5.058 4.120 0.000 0.000 0.311 27 V C -0.329 175.775 176.094 0.016 0.000 1.208 27 V CA -0.866 61.452 62.300 0.031 0.000 1.063 27 V CB 2.122 33.967 31.823 0.037 0.000 1.098 27 V HN 0.743 nan 8.190 nan 0.000 0.452 28 G N -0.033 108.778 108.800 0.018 0.000 2.707 28 G HA2 0.626 4.586 3.960 0.000 0.000 0.299 28 G HA3 0.626 4.586 3.960 0.000 0.000 0.299 28 G C -1.493 173.403 174.900 -0.005 0.000 1.442 28 G CA -0.586 44.509 45.100 -0.008 0.000 1.009 28 G HN 1.048 nan 8.290 nan 0.000 0.515 29 V N 1.919 121.823 119.914 -0.015 0.000 2.384 29 V HA 0.477 4.597 4.120 0.000 0.000 0.287 29 V C 0.114 176.095 176.094 -0.188 0.000 1.020 29 V CA -0.888 61.387 62.300 -0.042 0.000 0.850 29 V CB 1.370 33.241 31.823 0.080 0.000 0.987 29 V HN 0.758 nan 8.190 nan 0.000 0.436 30 K N 4.739 124.896 120.400 -0.404 0.000 2.159 30 K HA 0.695 5.015 4.320 0.000 0.000 0.266 30 K C -0.811 175.541 176.600 -0.413 0.000 0.975 30 K CA -0.403 55.565 56.287 -0.531 0.000 0.865 30 K CB 1.165 33.071 32.500 -0.991 0.000 1.087 30 K HN 0.605 nan 8.250 nan 0.000 0.446 31 L N 3.866 124.847 121.223 -0.403 0.000 2.448 31 L HA 0.350 4.690 4.340 0.000 0.000 0.258 31 L C 1.126 177.771 176.870 -0.376 0.000 1.104 31 L CA -0.640 53.956 54.840 -0.406 0.000 0.800 31 L CB 0.995 42.670 42.059 -0.641 0.000 1.241 31 L HN 0.731 nan 8.230 nan 0.000 0.472 32 K N 0.740 120.966 120.400 -0.291 0.000 2.062 32 K HA -0.001 4.319 4.320 0.000 0.000 0.205 32 K C 0.146 176.705 176.600 -0.069 0.000 1.051 32 K CA 1.112 57.343 56.287 -0.094 0.000 0.941 32 K CB -0.171 32.386 32.500 0.095 0.000 0.719 32 K HN 0.377 nan 8.250 nan 0.000 0.440 33 F N 0.648 120.580 119.950 -0.030 0.000 2.403 33 F HA 0.413 4.940 4.527 0.000 0.000 0.326 33 F C 0.522 176.299 175.800 -0.039 0.000 1.081 33 F CA -1.524 56.461 58.000 -0.025 0.000 1.041 33 F CB 0.408 39.401 39.000 -0.011 0.000 1.234 33 F HN -0.019 nan 8.300 nan 0.000 0.503 34 N N 0.009 118.792 118.700 0.138 0.000 1.220 34 N HA -0.250 4.490 4.740 0.000 0.000 0.114 34 N C -0.385 175.086 175.510 -0.065 0.000 0.835 34 N CA 1.434 54.504 53.050 0.033 0.000 0.863 34 N CB -1.370 37.141 38.487 0.040 0.000 0.992 34 N HN 1.067 nan 8.380 nan 0.000 0.632 35 S N -0.974 114.661 115.700 -0.109 0.000 2.605 35 S HA 0.439 4.909 4.470 0.000 0.000 0.142 35 S C -0.899 173.590 174.600 -0.185 0.000 1.452 35 S CA -0.581 57.539 58.200 -0.133 0.000 1.240 35 S CB 0.815 63.968 63.200 -0.078 0.000 1.538 35 S HN 0.497 nan 8.310 nan 0.000 0.394 36 T N 2.146 116.533 114.554 -0.279 0.000 2.859 36 T HA 0.566 4.916 4.350 0.000 0.000 0.281 36 T C -0.857 173.585 174.700 -0.430 0.000 1.005 36 T CA -0.426 61.461 62.100 -0.355 0.000 1.025 36 T CB 1.658 70.266 68.868 -0.433 0.000 0.977 36 T HN 0.649 nan 8.240 nan 0.000 0.458 37 E N 2.037 122.010 120.200 -0.379 0.000 2.246 37 E HA 0.328 4.678 4.350 0.000 0.000 0.266 37 E C -1.439 174.962 176.600 -0.331 0.000 0.880 37 E CA -0.658 55.535 56.400 -0.346 0.000 0.762 37 E CB 1.160 30.742 29.700 -0.197 0.000 1.180 37 E HN 0.617 nan 8.360 nan 0.000 0.416 38 Y N 2.818 123.114 120.300 -0.006 0.000 2.327 38 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 38 Y C 0.474 176.397 175.900 0.039 0.000 1.035 38 Y CA -0.677 57.451 58.100 0.046 0.000 1.165 38 Y CB 1.128 39.594 38.460 0.011 0.000 1.181 38 Y HN 0.226 nan 8.280 nan 0.000 0.494 39 R N 2.177 122.819 120.500 0.237 0.000 2.514 39 R HA 0.806 5.146 4.340 0.000 0.000 0.301 39 R C -0.146 176.230 176.300 0.127 0.000 0.962 39 R CA -0.798 55.373 56.100 0.119 0.000 0.882 39 R CB 1.940 32.254 30.300 0.023 0.000 1.143 39 R HN 0.909 nan 8.270 nan 0.000 0.452 40 G N 0.312 109.154 108.800 0.070 0.000 2.341 40 G HA2 0.166 4.126 3.960 0.000 0.000 0.299 40 G HA3 0.166 4.126 3.960 0.000 0.000 0.299 40 G C -1.356 173.558 174.900 0.023 0.000 1.274 40 G CA -0.628 44.500 45.100 0.046 0.000 0.853 40 G HN 0.359 nan 8.290 nan 0.000 0.493 41 T N 0.887 115.444 114.554 0.004 0.000 2.837 41 T HA 0.457 4.807 4.350 0.000 0.000 0.285 41 T C -0.190 174.501 174.700 -0.016 0.000 0.984 41 T CA -0.238 61.862 62.100 -0.000 0.000 1.049 41 T CB 1.561 70.421 68.868 -0.013 0.000 0.947 41 T HN 0.581 nan 8.240 nan 0.000 0.472 42 L N 5.697 126.922 121.223 0.003 0.000 2.433 42 L HA 0.238 4.578 4.340 0.000 0.000 0.284 42 L C 0.996 177.851 176.870 -0.026 0.000 1.120 42 L CA 0.387 55.218 54.840 -0.014 0.000 0.879 42 L CB -0.172 41.891 42.059 0.007 0.000 1.232 42 L HN 0.567 nan 8.230 nan 0.000 0.454 43 V N 3.119 122.996 119.914 -0.062 0.000 2.346 43 V HA 0.041 4.161 4.120 0.000 0.000 0.244 43 V C 1.084 177.156 176.094 -0.037 0.000 1.037 43 V CA 1.456 63.722 62.300 -0.056 0.000 1.029 43 V CB -0.347 31.422 31.823 -0.089 0.000 0.663 43 V HN 0.961 nan 8.190 nan 0.000 0.454 44 S N -2.592 113.081 115.700 -0.045 0.000 2.636 44 S HA 0.642 5.112 4.470 0.000 0.000 0.268 44 S C -0.677 173.912 174.600 -0.018 0.000 1.159 44 S CA 0.171 58.360 58.200 -0.018 0.000 0.815 44 S CB 2.411 65.616 63.200 0.008 0.000 1.130 44 S HN 0.295 nan 8.310 nan 0.000 0.471 45 T N -0.470 114.080 114.554 -0.005 0.000 2.658 45 T HA 0.654 5.004 4.350 0.000 0.000 0.306 45 T C -2.664 172.041 174.700 0.008 0.000 1.544 45 T CA 0.174 62.269 62.100 -0.009 0.000 0.991 45 T CB 1.177 70.003 68.868 -0.069 0.000 1.774 45 T HN 1.429 nan 8.240 nan 0.000 0.479 46 D N -0.335 120.073 120.400 0.014 0.000 2.706 46 D HA 0.387 5.027 4.640 0.000 0.000 0.225 46 D C 0.736 177.083 176.300 0.079 0.000 1.241 46 D CA -0.677 53.354 54.000 0.051 0.000 0.784 46 D CB 0.343 41.193 40.800 0.084 0.000 1.521 46 D HN 0.347 nan 8.370 nan 0.000 0.461 47 N N 0.419 119.173 118.700 0.091 0.000 2.231 47 N HA -0.309 4.431 4.740 0.000 0.000 0.199 47 N C 1.068 176.707 175.510 0.214 0.000 0.965 47 N CA 1.760 54.882 53.050 0.119 0.000 0.919 47 N CB -0.625 37.952 38.487 0.150 0.000 1.067 47 N HN 0.529 nan 8.380 nan 0.000 0.583 48 Y N -0.085 120.283 120.300 0.113 0.000 2.736 48 Y HA -0.138 4.412 4.550 0.000 0.000 0.298 48 Y C 0.421 176.488 175.900 0.279 0.000 1.156 48 Y CA 0.437 58.633 58.100 0.161 0.000 1.384 48 Y CB -0.681 37.843 38.460 0.107 0.000 0.976 48 Y HN 0.010 nan 8.280 nan 0.000 0.556 49 F N -0.701 119.331 119.950 0.136 0.000 3.084 49 F HA -0.335 4.192 4.527 0.000 0.000 0.286 49 F C 0.094 175.962 175.800 0.114 0.000 0.855 49 F CA 0.337 58.394 58.000 0.094 0.000 1.091 49 F CB -1.447 37.587 39.000 0.057 0.000 1.177 49 F HN 0.044 nan 8.300 nan 0.000 0.542 50 N N 1.734 120.594 118.700 0.267 0.000 2.434 50 N HA 0.626 5.366 4.740 0.000 0.000 0.272 50 N C -0.507 175.084 175.510 0.135 0.000 1.040 50 N CA -0.119 53.055 53.050 0.207 0.000 0.956 50 N CB 1.315 39.920 38.487 0.196 0.000 1.108 50 N HN 0.223 nan 8.380 nan 0.000 0.481 51 L N -0.206 121.084 121.223 0.112 0.000 2.393 51 L HA 0.579 4.919 4.340 0.000 0.000 0.260 51 L C -0.224 176.617 176.870 -0.048 0.000 1.002 51 L CA -0.943 53.919 54.840 0.036 0.000 0.818 51 L CB 1.561 43.631 42.059 0.017 0.000 1.369 51 L HN 0.328 nan 8.230 nan 0.000 0.412 52 Q N 1.461 121.168 119.800 -0.155 0.000 2.307 52 Q HA 0.726 5.066 4.340 0.000 0.000 0.262 52 Q C -1.809 174.002 176.000 -0.314 0.000 0.961 52 Q CA -0.702 54.832 55.803 -0.448 0.000 0.882 52 Q CB 1.940 30.376 28.738 -0.504 0.000 1.264 52 Q HN 0.780 nan 8.270 nan 0.000 0.446 53 L N 4.170 125.189 121.223 -0.341 0.000 2.385 53 L HA 0.511 4.851 4.340 0.000 0.000 0.273 53 L C -1.180 175.581 176.870 -0.182 0.000 0.990 53 L CA -0.347 54.383 54.840 -0.184 0.000 0.821 53 L CB 1.932 43.920 42.059 -0.117 0.000 1.279 53 L HN 0.662 nan 8.230 nan 0.000 0.412 54 N N 3.226 121.858 118.700 -0.113 0.000 2.361 54 N HA 0.258 4.998 4.740 0.000 0.000 0.302 54 N C -0.656 174.833 175.510 -0.035 0.000 1.074 54 N CA -0.136 52.864 53.050 -0.083 0.000 0.850 54 N CB 1.555 40.000 38.487 -0.070 0.000 1.228 54 N HN 0.711 nan 8.380 nan 0.000 0.491 55 E N -0.337 119.852 120.200 -0.020 0.000 2.360 55 E HA -0.221 4.129 4.350 0.000 0.000 0.238 55 E C -0.625 175.995 176.600 0.034 0.000 1.186 55 E CA 0.312 56.718 56.400 0.009 0.000 0.719 55 E CB -1.091 28.618 29.700 0.014 0.000 1.236 55 E HN 0.631 nan 8.360 nan 0.000 0.386 56 A N 1.247 124.083 122.820 0.026 0.000 2.386 56 A HA 0.399 4.720 4.320 0.000 0.000 0.248 56 A C 0.222 177.874 177.584 0.113 0.000 1.082 56 A CA 0.098 52.177 52.037 0.069 0.000 0.789 56 A CB 0.737 19.750 19.000 0.021 0.000 1.025 56 A HN 0.307 nan 8.150 nan 0.000 0.490 57 E N 0.735 121.056 120.200 0.202 0.000 2.263 57 E HA 0.263 4.613 4.350 0.000 0.000 0.268 57 E C -1.065 175.689 176.600 0.257 0.000 0.884 57 E CA -0.386 56.127 56.400 0.188 0.000 0.766 57 E CB 1.275 31.114 29.700 0.231 0.000 1.196 57 E HN 0.747 nan 8.360 nan 0.000 0.416 58 E N 4.059 124.329 120.200 0.118 0.000 2.259 58 E HA 0.196 4.546 4.350 0.000 0.000 0.281 58 E C -1.310 175.149 176.600 -0.236 0.000 1.037 58 E CA -0.243 56.211 56.400 0.090 0.000 0.854 58 E CB 0.534 30.322 29.700 0.148 0.000 1.051 58 E HN 0.271 nan 8.360 nan 0.000 0.409 59 F N 3.318 123.188 119.950 -0.134 0.000 2.467 59 F HA 0.324 4.851 4.527 0.000 0.000 0.336 59 F C -0.338 175.294 175.800 -0.280 0.000 1.123 59 F CA -0.714 57.192 58.000 -0.156 0.000 0.964 59 F CB 1.734 40.665 39.000 -0.114 0.000 1.136 59 F HN 0.133 nan 8.300 nan 0.000 0.447 60 V N 3.292 123.051 119.914 -0.258 0.000 2.409 60 V HA 0.576 4.696 4.120 0.000 0.000 0.291 60 V C 0.321 176.335 176.094 -0.132 0.000 1.020 60 V CA -0.953 61.154 62.300 -0.321 0.000 0.848 60 V CB 1.206 32.599 31.823 -0.717 0.000 0.990 60 V HN 0.978 nan 8.190 nan 0.000 0.430 61 A N 4.045 126.821 122.820 -0.075 0.000 2.715 61 A HA -0.039 4.281 4.320 0.000 0.000 0.301 61 A C 1.766 179.371 177.584 0.035 0.000 1.515 61 A CA 1.580 53.607 52.037 -0.017 0.000 0.816 61 A CB -1.536 17.460 19.000 -0.008 0.000 1.004 61 A HN 2.669 nan 8.150 nan 0.000 0.483 62 G N -4.176 104.676 108.800 0.087 0.000 2.176 62 G HA2 0.029 3.989 3.960 0.000 0.000 0.253 62 G HA3 0.029 3.989 3.960 0.000 0.000 0.253 62 G C 0.235 175.317 174.900 0.303 0.000 0.979 62 G CA 0.451 45.653 45.100 0.169 0.000 0.641 62 G HN 1.791 nan 8.290 nan 0.000 0.530 63 V N 0.913 120.955 119.914 0.212 0.000 2.555 63 V HA 0.724 4.844 4.120 0.000 0.000 0.302 63 V C 0.868 176.909 176.094 -0.087 0.000 1.038 63 V CA -0.055 62.325 62.300 0.134 0.000 0.887 63 V CB 1.759 33.656 31.823 0.122 0.000 0.991 63 V HN 0.579 nan 8.190 nan 0.000 0.434 64 S N 2.923 118.441 115.700 -0.303 0.000 2.533 64 S HA 0.172 4.643 4.470 0.000 0.000 0.282 64 S C 0.460 174.982 174.600 -0.131 0.000 1.304 64 S CA -0.024 57.783 58.200 -0.656 0.000 1.063 64 S CB -0.078 62.800 63.200 -0.537 0.000 0.881 64 S HN 0.839 nan 8.310 nan 0.000 0.493 65 H N 3.072 121.936 119.070 -0.345 0.000 2.475 65 H HA 0.385 4.941 4.556 0.000 0.000 0.276 65 H C 0.829 176.077 175.328 -0.133 0.000 1.126 65 H CA -0.152 55.794 56.048 -0.170 0.000 1.023 65 H CB 0.281 29.979 29.762 -0.107 0.000 1.669 65 H HN 0.970 nan 8.280 nan 0.000 0.573 66 G N 0.320 109.080 108.800 -0.067 0.000 2.381 66 G HA2 -0.163 3.798 3.960 0.000 0.000 0.672 66 G HA3 -0.163 3.798 3.960 0.000 0.000 0.672 66 G C -0.877 174.011 174.900 -0.021 0.000 1.324 66 G CA -1.010 44.069 45.100 -0.036 0.000 0.975 66 G HN 0.071 nan 8.290 nan 0.000 0.593 67 T N 0.999 115.555 114.554 0.003 0.000 2.797 67 T HA 0.669 5.019 4.350 0.000 0.000 0.279 67 T C 0.571 175.289 174.700 0.029 0.000 0.991 67 T CA -0.278 61.836 62.100 0.023 0.000 0.979 67 T CB 1.131 70.011 68.868 0.019 0.000 0.943 67 T HN 0.587 nan 8.240 nan 0.000 0.444 68 L N 1.337 122.582 121.223 0.036 0.000 2.376 68 L HA 0.695 5.035 4.340 0.000 0.000 0.267 68 L C 1.619 178.496 176.870 0.012 0.000 1.035 68 L CA -0.780 54.071 54.840 0.019 0.000 0.800 68 L CB 0.662 42.721 42.059 -0.000 0.000 1.290 68 L HN 0.767 nan 8.230 nan 0.000 0.462 69 G N -0.764 108.041 108.800 0.008 0.000 2.620 69 G HA2 0.072 4.032 3.960 0.000 0.000 0.200 69 G HA3 0.072 4.032 3.960 0.000 0.000 0.200 69 G C -0.027 174.865 174.900 -0.014 0.000 1.710 69 G CA -0.150 44.954 45.100 0.007 0.000 0.919 69 G HN 0.530 nan 8.290 nan 0.000 0.455 70 E N 0.693 120.883 120.200 -0.015 0.000 2.197 70 E HA 0.452 4.802 4.350 0.000 0.000 0.281 70 E C -0.535 176.027 176.600 -0.065 0.000 0.995 70 E CA -0.216 56.139 56.400 -0.074 0.000 0.808 70 E CB 1.866 31.543 29.700 -0.038 0.000 1.093 70 E HN 0.458 nan 8.360 nan 0.000 0.394 71 I N -0.982 119.485 120.570 -0.173 0.000 2.828 71 I HA 0.533 4.703 4.170 0.000 0.000 0.302 71 I C -1.098 174.863 176.117 -0.259 0.000 1.101 71 I CA -1.092 60.150 61.300 -0.097 0.000 1.031 71 I CB 1.532 39.443 38.000 -0.148 0.000 1.231 71 I HN 0.185 nan 8.210 nan 0.000 0.427 72 F N 5.213 125.132 119.950 -0.051 0.000 2.402 72 F HA 0.610 5.137 4.527 0.000 0.000 0.355 72 F C 0.011 175.794 175.800 -0.029 0.000 1.123 72 F CA -0.520 57.464 58.000 -0.027 0.000 1.021 72 F CB 1.450 40.441 39.000 -0.014 0.000 1.160 72 F HN 0.237 nan 8.300 nan 0.000 0.451 73 I N 3.777 124.408 120.570 0.102 0.000 2.460 73 I HA 0.445 4.615 4.170 0.000 0.000 0.298 73 I C 0.086 176.279 176.117 0.126 0.000 0.989 73 I CA -1.098 60.248 61.300 0.076 0.000 1.173 73 I CB 1.460 39.484 38.000 0.040 0.000 1.338 73 I HN 0.370 nan 8.210 nan 0.000 0.456 74 R N 3.266 123.843 120.500 0.128 0.000 2.297 74 R HA 0.196 4.536 4.340 0.000 0.000 0.308 74 R C 0.986 177.379 176.300 0.156 0.000 1.029 74 R CA -0.290 55.898 56.100 0.146 0.000 0.929 74 R CB 1.421 31.798 30.300 0.128 0.000 1.046 74 R HN 1.045 nan 8.270 nan 0.000 0.461 75 C N 2.744 122.158 119.300 0.190 0.000 2.318 75 C HA -0.255 4.205 4.460 0.000 0.000 0.272 75 C C 1.827 176.862 174.990 0.074 0.000 1.156 75 C CA 1.369 60.489 59.018 0.169 0.000 1.783 75 C CB -1.300 26.555 27.740 0.192 0.000 2.023 75 C HN 0.874 nan 8.230 nan 0.000 0.437 76 N N 2.175 120.922 118.700 0.078 0.000 2.133 76 N HA -0.193 4.547 4.740 0.000 0.000 0.193 76 N C 1.127 176.681 175.510 0.073 0.000 1.012 76 N CA 1.847 54.931 53.050 0.055 0.000 0.871 76 N CB -0.523 38.010 38.487 0.076 0.000 1.011 76 N HN 0.711 nan 8.380 nan 0.000 0.435 77 N N 0.691 119.458 118.700 0.112 0.000 2.521 77 N HA 0.009 4.749 4.740 0.000 0.000 0.188 77 N C -0.305 175.222 175.510 0.028 0.000 1.146 77 N CA 0.281 53.417 53.050 0.144 0.000 0.893 77 N CB 0.428 39.042 38.487 0.213 0.000 0.975 77 N HN 0.030 nan 8.380 nan 0.000 0.451 78 V N 2.067 121.985 119.914 0.007 0.000 2.432 78 V HA 0.084 4.204 4.120 0.000 0.000 0.275 78 V C 1.200 177.240 176.094 -0.089 0.000 1.043 78 V CA -0.347 61.930 62.300 -0.038 0.000 0.925 78 V CB 1.880 33.719 31.823 0.028 0.000 0.985 78 V HN 0.011 nan 8.190 nan 0.000 0.466 79 L N 5.958 127.106 121.223 -0.125 0.000 2.121 79 L HA 0.322 4.662 4.340 0.000 0.000 0.200 79 L C 0.205 177.099 176.870 0.040 0.000 1.077 79 L CA 1.379 56.174 54.840 -0.074 0.000 0.766 79 L CB 0.023 42.006 42.059 -0.127 0.000 0.931 79 L HN 0.770 nan 8.230 nan 0.000 0.452 80 Y N -2.329 117.957 120.300 -0.023 0.000 2.689 80 Y HA 0.675 5.225 4.550 0.000 0.000 0.333 80 Y C -1.275 174.668 175.900 0.071 0.000 1.208 80 Y CA -2.379 55.736 58.100 0.025 0.000 1.055 80 Y CB 0.355 38.817 38.460 0.004 0.000 1.304 80 Y HN -0.094 nan 8.280 nan 0.000 0.455 81 I N 2.767 123.600 120.570 0.438 0.000 2.509 81 I HA 0.709 4.880 4.170 0.000 0.000 0.293 81 I C -0.691 175.603 176.117 0.296 0.000 1.020 81 I CA -1.109 60.371 61.300 0.300 0.000 1.088 81 I CB 2.263 40.390 38.000 0.212 0.000 1.267 81 I HN 0.829 nan 8.210 nan 0.000 0.430 82 R N 2.878 123.511 120.500 0.221 0.000 2.808 82 R HA 0.585 4.925 4.340 0.000 0.000 0.272 82 R C -1.136 175.197 176.300 0.055 0.000 0.995 82 R CA -0.959 55.218 56.100 0.128 0.000 0.917 82 R CB 1.891 32.286 30.300 0.157 0.000 1.217 82 R HN 0.565 nan 8.270 nan 0.000 0.471 83 E N 2.551 122.758 120.200 0.013 0.000 2.194 83 E HA 0.185 4.535 4.350 0.000 0.000 0.284 83 E C -0.575 176.026 176.600 0.002 0.000 1.035 83 E CA -0.610 55.788 56.400 -0.004 0.000 0.836 83 E CB 0.819 30.494 29.700 -0.041 0.000 1.070 83 E HN 0.430 nan 8.360 nan 0.000 0.401 84 L N 6.160 127.385 121.223 0.004 0.000 2.461 84 L HA 0.230 4.571 4.340 0.000 0.000 0.272 84 L C -1.849 175.018 176.870 -0.006 0.000 1.197 84 L CA -1.863 52.967 54.840 -0.017 0.000 0.836 84 L CB 0.059 42.097 42.059 -0.035 0.000 1.105 84 L HN 0.534 nan 8.230 nan 0.000 0.477 85 P HA 0.186 nan 4.420 nan 0.000 0.280 85 P C -0.630 176.668 177.300 -0.004 0.000 1.244 85 P CA -0.509 62.585 63.100 -0.010 0.000 0.784 85 P CB 0.442 32.131 31.700 -0.019 0.000 0.913 86 N N 0.000 118.703 118.700 0.005 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.056 53.050 0.009 0.000 0.000 86 N CB 0.000 38.492 38.487 0.009 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000