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 1gtf_1_C DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEGK 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.574 175.510 0.106 0.000 0.000 6 N CA 0.000 53.093 53.050 0.072 0.000 0.000 6 N CB 0.000 38.522 38.487 0.058 0.000 0.000 7 S N 0.114 115.890 115.700 0.126 0.000 2.608 7 S HA 0.101 4.570 4.470 -0.001 0.000 0.261 7 S C 0.028 174.768 174.600 0.232 0.000 1.314 7 S CA -0.286 58.014 58.200 0.167 0.000 0.992 7 S CB 0.518 63.834 63.200 0.194 0.000 0.935 7 S HN 0.241 nan 8.310 nan 0.000 0.564 8 D N 0.419 120.970 120.400 0.251 0.000 2.361 8 D HA 0.398 5.037 4.640 -0.001 0.000 0.239 8 D C -0.386 176.086 176.300 0.288 0.000 1.200 8 D CA 0.460 54.593 54.000 0.222 0.000 0.915 8 D CB 0.503 41.412 40.800 0.182 0.000 1.170 8 D HN 0.396 nan 8.370 nan 0.000 0.444 9 F N -1.622 118.346 119.950 0.030 0.000 2.664 9 F HA 0.583 5.110 4.527 -0.001 0.000 0.317 9 F C -0.909 174.835 175.800 -0.094 0.000 1.108 9 F CA -1.202 56.750 58.000 -0.080 0.000 0.957 9 F CB 0.871 39.837 39.000 -0.058 0.000 1.365 9 F HN 0.086 nan 8.300 nan 0.000 0.475 10 V N -0.224 119.678 119.914 -0.021 0.000 2.769 10 V HA 0.866 4.986 4.120 -0.001 0.000 0.312 10 V C -1.125 175.034 176.094 0.109 0.000 1.061 10 V CA -1.051 61.203 62.300 -0.075 0.000 0.931 10 V CB 1.229 32.978 31.823 -0.122 0.000 1.010 10 V HN 0.849 nan 8.190 nan 0.000 0.433 11 V N 4.968 124.928 119.914 0.077 0.000 2.435 11 V HA 0.583 4.703 4.120 -0.001 0.000 0.290 11 V C -0.225 175.911 176.094 0.069 0.000 1.030 11 V CA -0.278 62.095 62.300 0.121 0.000 0.881 11 V CB 1.333 33.250 31.823 0.156 0.000 0.983 11 V HN 0.817 nan 8.190 nan 0.000 0.445 12 I N 4.694 125.305 120.570 0.068 0.000 2.439 12 I HA 0.465 4.634 4.170 -0.001 0.000 0.285 12 I C -0.260 175.901 176.117 0.074 0.000 1.021 12 I CA -0.389 60.946 61.300 0.059 0.000 1.091 12 I CB 1.724 39.742 38.000 0.030 0.000 1.242 12 I HN 0.503 nan 8.210 nan 0.000 0.439 13 K N 5.651 126.115 120.400 0.107 0.000 2.307 13 K HA 0.756 5.075 4.320 -0.001 0.000 0.263 13 K C -0.494 176.151 176.600 0.076 0.000 0.973 13 K CA -0.537 55.804 56.287 0.090 0.000 0.846 13 K CB 1.527 34.094 32.500 0.111 0.000 1.100 13 K HN 0.717 nan 8.250 nan 0.000 0.438 14 A N 5.089 127.935 122.820 0.044 0.000 2.450 14 A HA 0.227 4.546 4.320 -0.001 0.000 0.255 14 A C 0.545 178.146 177.584 0.029 0.000 1.096 14 A CA -0.290 51.767 52.037 0.033 0.000 0.778 14 A CB 0.042 19.052 19.000 0.017 0.000 1.031 14 A HN 0.934 nan 8.150 nan 0.000 0.494 15 L N 1.401 122.644 121.223 0.034 0.000 2.640 15 L HA 0.215 4.554 4.340 -0.001 0.000 0.230 15 L C 0.764 177.642 176.870 0.013 0.000 1.123 15 L CA 0.268 55.123 54.840 0.025 0.000 0.900 15 L CB -0.367 41.717 42.059 0.041 0.000 1.146 15 L HN 0.954 nan 8.230 nan 0.000 0.484 16 E N -2.243 117.963 120.200 0.010 0.000 2.445 16 E HA 0.287 4.636 4.350 -0.001 0.000 0.279 16 E C -1.492 175.109 176.600 0.001 0.000 1.018 16 E CA -1.001 55.401 56.400 0.004 0.000 0.816 16 E CB 1.088 30.790 29.700 0.003 0.000 1.356 16 E HN -0.228 nan 8.360 nan 0.000 0.462 17 D N -0.092 120.306 120.400 -0.002 0.000 2.382 17 D HA 0.329 4.968 4.640 -0.001 0.000 0.240 17 D C 0.951 177.246 176.300 -0.009 0.000 1.146 17 D CA 1.698 55.695 54.000 -0.005 0.000 0.897 17 D CB 1.060 41.857 40.800 -0.006 0.000 1.197 17 D HN 0.851 nan 8.370 nan 0.000 0.432 18 G N 0.437 109.229 108.800 -0.012 0.000 2.143 18 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.248 18 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.248 18 G C 0.353 175.238 174.900 -0.025 0.000 0.991 18 G CA 0.073 45.161 45.100 -0.020 0.000 0.689 18 G HN 0.485 nan 8.290 nan 0.000 0.522 19 V N 0.402 120.306 119.914 -0.018 0.000 2.694 19 V HA 0.163 4.283 4.120 -0.001 0.000 0.306 19 V C 0.897 176.971 176.094 -0.033 0.000 1.054 19 V CA 0.814 63.102 62.300 -0.020 0.000 1.161 19 V CB 1.290 33.109 31.823 -0.005 0.000 0.916 19 V HN 0.521 nan 8.190 nan 0.000 0.490 20 N N 3.375 122.046 118.700 -0.048 0.000 2.443 20 N HA 0.485 5.224 4.740 -0.001 0.000 0.269 20 N C -1.201 174.268 175.510 -0.068 0.000 0.985 20 N CA -0.576 52.429 53.050 -0.075 0.000 0.921 20 N CB 1.542 39.963 38.487 -0.109 0.000 1.195 20 N HN 0.445 nan 8.380 nan 0.000 0.492 21 V N 5.404 125.285 119.914 -0.055 0.000 2.350 21 V HA 0.406 4.526 4.120 -0.001 0.000 0.276 21 V C 0.045 176.112 176.094 -0.045 0.000 1.028 21 V CA -0.432 61.847 62.300 -0.034 0.000 0.860 21 V CB 0.912 32.733 31.823 -0.004 0.000 0.990 21 V HN 0.583 nan 8.190 nan 0.000 0.453 22 I N 4.251 124.791 120.570 -0.050 0.000 2.389 22 I HA 0.536 4.706 4.170 -0.001 0.000 0.288 22 I C 0.804 176.918 176.117 -0.005 0.000 0.999 22 I CA -0.330 60.935 61.300 -0.060 0.000 1.129 22 I CB 1.804 39.730 38.000 -0.123 0.000 1.288 22 I HN 0.678 nan 8.210 nan 0.000 0.444 23 G N 7.344 116.126 108.800 -0.030 0.000 2.325 23 G HA2 0.622 4.581 3.960 -0.001 0.000 0.298 23 G HA3 0.622 4.581 3.960 -0.001 0.000 0.298 23 G C -0.527 174.342 174.900 -0.051 0.000 1.134 23 G CA -0.464 44.594 45.100 -0.071 0.000 0.876 23 G HN 0.437 nan 8.290 nan 0.000 0.452 24 L N 2.113 123.424 121.223 0.147 0.000 2.325 24 L HA 0.389 4.729 4.340 -0.001 0.000 0.279 24 L C 1.035 178.104 176.870 0.332 0.000 1.054 24 L CA -0.992 53.982 54.840 0.224 0.000 0.804 24 L CB 1.705 43.870 42.059 0.177 0.000 1.200 24 L HN 0.634 nan 8.230 nan 0.000 0.436 25 T N -0.186 114.563 114.554 0.325 0.000 2.888 25 T HA 0.134 4.484 4.350 -0.001 0.000 0.301 25 T C 0.166 174.952 174.700 0.143 0.000 1.001 25 T CA -0.604 61.643 62.100 0.246 0.000 1.147 25 T CB 0.873 69.833 68.868 0.153 0.000 0.931 25 T HN 0.601 nan 8.240 nan 0.000 0.541 26 R N 1.669 122.228 120.500 0.098 0.000 2.543 26 R HA 0.531 4.871 4.340 -0.001 0.000 0.277 26 R C 0.646 176.953 176.300 0.013 0.000 1.074 26 R CA 0.771 56.897 56.100 0.044 0.000 1.076 26 R CB -0.202 30.101 30.300 0.006 0.000 0.993 26 R HN 1.173 nan 8.270 nan 0.000 0.459 27 G N 0.946 109.751 108.800 0.008 0.000 2.334 27 G HA2 0.050 4.009 3.960 -0.001 0.000 0.315 27 G HA3 0.050 4.009 3.960 -0.001 0.000 0.315 27 G C -0.034 174.870 174.900 0.007 0.000 1.284 27 G CA -0.223 44.876 45.100 -0.001 0.000 0.985 27 G HN 0.681 nan 8.290 nan 0.000 0.504 28 A N -0.933 121.890 122.820 0.004 0.000 2.015 28 A HA 0.249 4.569 4.320 -0.001 0.000 0.219 28 A C 0.831 178.424 177.584 0.015 0.000 1.163 28 A CA 2.210 54.251 52.037 0.007 0.000 0.646 28 A CB -0.312 18.690 19.000 0.003 0.000 0.806 28 A HN 0.605 nan 8.150 nan 0.000 0.448 29 D N -0.456 119.956 120.400 0.020 0.000 2.181 29 D HA 0.482 5.121 4.640 -0.001 0.000 0.248 29 D C -0.836 175.490 176.300 0.043 0.000 1.020 29 D CA 0.240 54.257 54.000 0.027 0.000 0.891 29 D CB 1.446 42.260 40.800 0.024 0.000 1.187 29 D HN -0.038 nan 8.370 nan 0.000 0.443 30 T N 2.025 116.610 114.554 0.051 0.000 2.864 30 T HA 0.578 4.927 4.350 -0.001 0.000 0.299 30 T C 0.016 174.766 174.700 0.084 0.000 1.011 30 T CA -0.893 61.250 62.100 0.072 0.000 0.975 30 T CB 1.180 70.087 68.868 0.066 0.000 0.962 30 T HN 0.431 nan 8.240 nan 0.000 0.448 31 R N 1.383 121.947 120.500 0.106 0.000 2.733 31 R HA 0.656 4.995 4.340 -0.001 0.000 0.272 31 R C -1.179 175.223 176.300 0.170 0.000 1.029 31 R CA -1.239 54.935 56.100 0.123 0.000 0.888 31 R CB 0.969 31.302 30.300 0.055 0.000 1.251 31 R HN 0.483 nan 8.270 nan 0.000 0.464 32 F N 0.745 120.724 119.950 0.049 0.000 2.399 32 F HA 0.379 4.905 4.527 -0.001 0.000 0.342 32 F C 0.768 176.601 175.800 0.055 0.000 1.106 32 F CA -0.169 57.839 58.000 0.013 0.000 1.196 32 F CB 0.833 39.811 39.000 -0.038 0.000 1.163 32 F HN 0.851 nan 8.300 nan 0.000 0.547 33 H N -0.329 118.734 119.070 -0.012 0.000 2.885 33 H HA 0.337 4.892 4.556 -0.001 0.000 0.260 33 H C -0.657 174.713 175.328 0.070 0.000 0.985 33 H CA 0.204 56.188 56.048 -0.108 0.000 1.210 33 H CB -0.114 29.651 29.762 0.005 0.000 1.466 33 H HN 0.780 nan 8.280 nan 0.000 0.493 34 H N 0.052 119.011 119.070 -0.185 0.000 3.038 34 H HA 0.501 5.056 4.556 -0.001 0.000 0.362 34 H C -1.567 173.851 175.328 0.150 0.000 1.167 34 H CA -0.619 55.447 56.048 0.029 0.000 1.197 34 H CB 2.096 31.835 29.762 -0.037 0.000 1.840 34 H HN 0.211 nan 8.280 nan 0.000 0.540 35 S N 3.721 119.146 115.700 -0.459 0.000 2.605 35 S HA 0.405 4.874 4.470 -0.001 0.000 0.308 35 S C -1.071 173.231 174.600 -0.497 0.000 1.113 35 S CA -0.754 57.233 58.200 -0.355 0.000 1.049 35 S CB 1.197 64.242 63.200 -0.259 0.000 1.001 35 S HN 0.641 nan 8.310 nan 0.000 0.480 36 E N 3.699 123.773 120.200 -0.209 0.000 2.129 36 E HA 0.391 4.740 4.350 -0.001 0.000 0.268 36 E C -0.901 175.675 176.600 -0.040 0.000 0.900 36 E CA -0.385 55.985 56.400 -0.050 0.000 0.755 36 E CB 0.834 30.620 29.700 0.143 0.000 1.117 36 E HN 0.605 nan 8.360 nan 0.000 0.410 37 K N 3.748 124.125 120.400 -0.039 0.000 2.174 37 K HA 0.431 4.750 4.320 -0.001 0.000 0.275 37 K C -0.497 176.098 176.600 -0.007 0.000 1.015 37 K CA -0.471 55.798 56.287 -0.031 0.000 0.933 37 K CB 0.902 33.381 32.500 -0.036 0.000 1.025 37 K HN 0.487 nan 8.250 nan 0.000 0.463 38 L N 2.359 123.578 121.223 -0.007 0.000 2.365 38 L HA 0.346 4.685 4.340 -0.001 0.000 0.273 38 L C -0.331 176.539 176.870 -0.000 0.000 1.000 38 L CA -1.080 53.761 54.840 0.002 0.000 0.819 38 L CB 1.775 43.839 42.059 0.008 0.000 1.284 38 L HN 0.548 nan 8.230 nan 0.000 0.418 39 D N 1.465 121.866 120.400 0.002 0.000 2.387 39 D HA 0.146 4.785 4.640 -0.001 0.000 0.251 39 D C -0.076 176.226 176.300 0.002 0.000 1.141 39 D CA -0.405 53.595 54.000 0.000 0.000 0.987 39 D CB 1.062 41.862 40.800 -0.000 0.000 1.116 39 D HN 0.278 nan 8.370 nan 0.000 0.491 40 K N -0.098 120.302 120.400 0.001 0.000 2.451 40 K HA 0.230 4.549 4.320 -0.001 0.000 0.280 40 K C 0.861 177.461 176.600 -0.000 0.000 1.020 40 K CA 0.779 57.067 56.287 0.001 0.000 1.008 40 K CB 0.040 32.539 32.500 -0.001 0.000 0.917 40 K HN 0.577 nan 8.250 nan 0.000 0.478 41 G N 2.826 111.627 108.800 0.001 0.000 2.217 41 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.246 41 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.246 41 G C -0.241 174.661 174.900 0.002 0.000 0.990 41 G CA 0.135 45.233 45.100 -0.003 0.000 0.627 41 G HN 0.679 nan 8.290 nan 0.000 0.522 42 E N -0.084 120.120 120.200 0.007 0.000 2.366 42 E HA 0.501 4.850 4.350 -0.001 0.000 0.266 42 E C -0.265 176.346 176.600 0.018 0.000 1.051 42 E CA -0.262 56.144 56.400 0.010 0.000 0.884 42 E CB 2.002 31.708 29.700 0.010 0.000 1.006 42 E HN 0.133 nan 8.360 nan 0.000 0.417 43 V N 3.471 123.397 119.914 0.019 0.000 2.540 43 V HA 0.280 4.400 4.120 -0.001 0.000 0.302 43 V C -0.819 175.290 176.094 0.026 0.000 1.035 43 V CA -0.809 61.509 62.300 0.030 0.000 0.873 43 V CB 1.569 33.411 31.823 0.032 0.000 0.992 43 V HN 0.420 nan 8.190 nan 0.000 0.428 44 L N 6.494 127.736 121.223 0.033 0.000 2.322 44 L HA 0.709 5.049 4.340 -0.001 0.000 0.281 44 L C -0.794 176.099 176.870 0.038 0.000 1.014 44 L CA 0.043 54.899 54.840 0.027 0.000 0.815 44 L CB 1.496 43.570 42.059 0.026 0.000 1.247 44 L HN 0.572 nan 8.230 nan 0.000 0.421 45 I N 5.416 126.000 120.570 0.024 0.000 2.382 45 I HA 0.704 4.873 4.170 -0.001 0.000 0.285 45 I C -0.304 175.823 176.117 0.016 0.000 1.007 45 I CA -0.189 61.140 61.300 0.048 0.000 1.142 45 I CB 1.616 39.604 38.000 -0.019 0.000 1.289 45 I HN 0.722 nan 8.210 nan 0.000 0.453 46 A N 6.082 128.930 122.820 0.048 0.000 2.356 46 A HA 0.700 5.019 4.320 -0.001 0.000 0.310 46 A C -0.615 176.950 177.584 -0.031 0.000 1.075 46 A CA -0.614 51.414 52.037 -0.014 0.000 0.746 46 A CB 1.100 20.071 19.000 -0.048 0.000 1.221 46 A HN 0.660 nan 8.150 nan 0.000 0.443 47 Q N 0.567 120.353 119.800 -0.024 0.000 2.256 47 Q HA 0.484 4.823 4.340 -0.001 0.000 0.232 47 Q C -1.126 174.786 176.000 -0.148 0.000 0.965 47 Q CA -0.273 55.524 55.803 -0.010 0.000 0.908 47 Q CB 0.974 29.754 28.738 0.070 0.000 1.209 47 Q HN 0.656 nan 8.270 nan 0.000 0.489 48 F N 0.719 120.733 119.950 0.106 0.000 2.418 48 F HA 0.264 4.791 4.527 -0.000 0.000 0.341 48 F C 0.981 176.829 175.800 0.079 0.000 1.120 48 F CA 0.119 58.170 58.000 0.086 0.000 1.232 48 F CB 1.098 40.135 39.000 0.062 0.000 1.175 48 F HN 0.527 nan 8.300 nan 0.000 0.569 49 T N -2.228 112.488 114.554 0.271 0.000 2.681 49 T HA 0.240 4.589 4.350 -0.001 0.000 0.296 49 T C 0.703 175.470 174.700 0.110 0.000 1.157 49 T CA -0.667 61.533 62.100 0.166 0.000 1.025 49 T CB 1.252 70.213 68.868 0.156 0.000 1.441 49 T HN 0.643 nan 8.240 nan 0.000 0.504 50 E N -0.181 120.045 120.200 0.042 0.000 2.130 50 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 50 E C 1.259 177.687 176.600 -0.287 0.000 0.998 50 E CA 1.858 58.180 56.400 -0.129 0.000 0.806 50 E CB -0.217 29.369 29.700 -0.190 0.000 0.738 50 E HN 0.759 nan 8.360 nan 0.000 0.459 51 H N -1.508 117.558 119.070 -0.007 0.000 2.595 51 H HA 0.226 4.781 4.556 -0.001 0.000 0.265 51 H C -0.290 175.041 175.328 0.006 0.000 0.953 51 H CA 0.834 56.830 56.048 -0.087 0.000 1.197 51 H CB 1.024 30.640 29.762 -0.243 0.000 1.438 51 H HN -0.097 nan 8.280 nan 0.000 0.531 52 T N -0.082 114.618 114.554 0.245 0.000 2.815 52 T HA 0.230 4.579 4.350 -0.001 0.000 0.289 52 T C 0.465 175.384 174.700 0.365 0.000 1.000 52 T CA -0.438 61.880 62.100 0.364 0.000 0.958 52 T CB 1.348 70.445 68.868 0.382 0.000 0.944 52 T HN 0.289 nan 8.240 nan 0.000 0.442 53 S N 1.014 116.904 115.700 0.316 0.000 2.603 53 S HA 0.666 5.136 4.470 -0.001 0.000 0.232 53 S C 0.400 175.142 174.600 0.238 0.000 1.016 53 S CA -0.313 58.032 58.200 0.241 0.000 0.976 53 S CB 0.503 63.751 63.200 0.080 0.000 0.921 53 S HN 0.876 nan 8.310 nan 0.000 0.516 54 A N 0.788 123.832 122.820 0.373 0.000 2.589 54 A HA 0.787 5.106 4.320 -0.001 0.000 0.296 54 A C -1.498 176.276 177.584 0.317 0.000 1.062 54 A CA -0.704 51.551 52.037 0.363 0.000 0.686 54 A CB 1.038 20.145 19.000 0.179 0.000 1.282 54 A HN 0.380 nan 8.150 nan 0.000 0.404 55 I N 1.079 121.811 120.570 0.270 0.000 2.533 55 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 55 I C -0.331 175.835 176.117 0.082 0.000 1.056 55 I CA -0.488 60.879 61.300 0.113 0.000 1.057 55 I CB 2.389 40.387 38.000 -0.002 0.000 1.240 55 I HN 0.716 nan 8.210 nan 0.000 0.423 56 K N 5.317 125.741 120.400 0.040 0.000 2.270 56 K HA 0.749 5.069 4.320 -0.001 0.000 0.255 56 K C -1.643 174.951 176.600 -0.010 0.000 0.936 56 K CA -0.544 55.754 56.287 0.018 0.000 0.809 56 K CB 2.027 34.530 32.500 0.005 0.000 1.131 56 K HN 0.375 nan 8.250 nan 0.000 0.427 57 V N 4.621 124.529 119.914 -0.010 0.000 2.409 57 V HA 0.491 4.610 4.120 -0.001 0.000 0.291 57 V C -0.413 175.666 176.094 -0.025 0.000 1.020 57 V CA -0.827 61.461 62.300 -0.019 0.000 0.848 57 V CB 1.411 33.227 31.823 -0.011 0.000 0.990 57 V HN 0.756 nan 8.190 nan 0.000 0.430 58 R N 2.897 123.374 120.500 -0.038 0.000 2.494 58 R HA 0.759 5.099 4.340 -0.001 0.000 0.305 58 R C 0.302 176.583 176.300 -0.032 0.000 0.959 58 R CA 0.011 56.087 56.100 -0.040 0.000 0.864 58 R CB 2.000 32.263 30.300 -0.062 0.000 1.159 58 R HN 1.127 nan 8.270 nan 0.000 0.446 59 G N 1.961 110.748 108.800 -0.022 0.000 2.592 59 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.684 59 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.684 59 G C -1.235 173.664 174.900 -0.002 0.000 1.291 59 G CA -0.931 44.160 45.100 -0.014 0.000 0.891 59 G HN 0.506 nan 8.290 nan 0.000 0.544 60 K N 0.268 120.672 120.400 0.005 0.000 2.316 60 K HA 0.641 4.961 4.320 -0.001 0.000 0.289 60 K C 0.254 176.874 176.600 0.033 0.000 1.070 60 K CA 0.376 56.674 56.287 0.019 0.000 0.928 60 K CB 0.304 32.815 32.500 0.019 0.000 1.039 60 K HN 1.567 nan 8.250 nan 0.000 0.480 61 A N 4.117 126.965 122.820 0.046 0.000 2.594 61 A HA 0.331 4.650 4.320 -0.001 0.000 0.295 61 A C -2.202 175.450 177.584 0.115 0.000 1.071 61 A CA -0.721 51.359 52.037 0.073 0.000 0.685 61 A CB 0.815 19.841 19.000 0.044 0.000 1.285 61 A HN 0.718 nan 8.150 nan 0.000 0.405 62 Y N 1.225 121.526 120.300 0.002 0.000 2.328 62 Y HA 0.716 5.266 4.550 -0.001 0.000 0.337 62 Y C -0.673 175.231 175.900 0.005 0.000 1.008 62 Y CA -0.414 57.689 58.100 0.004 0.000 1.129 62 Y CB 0.914 39.377 38.460 0.006 0.000 1.185 62 Y HN 0.536 nan 8.280 nan 0.000 0.476 63 I N 5.985 126.414 120.570 -0.235 0.000 2.465 63 I HA 0.345 4.514 4.170 -0.001 0.000 0.291 63 I C -1.005 174.991 176.117 -0.201 0.000 1.014 63 I CA -0.690 60.533 61.300 -0.128 0.000 1.093 63 I CB 2.016 39.961 38.000 -0.092 0.000 1.267 63 I HN 0.524 nan 8.210 nan 0.000 0.431 64 Q N 4.238 123.985 119.800 -0.088 0.000 2.337 64 Q HA 0.651 4.991 4.340 -0.001 0.000 0.266 64 Q C -0.473 175.452 176.000 -0.125 0.000 1.023 64 Q CA -0.789 54.957 55.803 -0.095 0.000 0.829 64 Q CB 2.725 31.456 28.738 -0.011 0.000 1.306 64 Q HN 0.764 nan 8.270 nan 0.000 0.449 65 T N -2.576 111.883 114.554 -0.159 0.000 2.716 65 T HA 0.361 4.710 4.350 -0.001 0.000 0.286 65 T C 0.615 175.151 174.700 -0.272 0.000 1.052 65 T CA -0.881 61.068 62.100 -0.252 0.000 1.024 65 T CB 1.407 70.139 68.868 -0.227 0.000 1.349 65 T HN 0.658 nan 8.240 nan 0.000 0.525 66 R N -0.543 119.729 120.500 -0.381 0.000 2.159 66 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 66 R C 1.405 177.602 176.300 -0.171 0.000 1.131 66 R CA 1.480 57.401 56.100 -0.300 0.000 0.982 66 R CB -0.408 29.692 30.300 -0.334 0.000 0.868 66 R HN 0.663 nan 8.270 nan 0.000 0.453 67 H N -1.277 117.756 119.070 -0.063 0.000 2.539 67 H HA 0.290 4.846 4.556 -0.001 0.000 0.267 67 H C 1.069 176.368 175.328 -0.048 0.000 0.982 67 H CA 0.846 56.866 56.048 -0.046 0.000 1.146 67 H CB 0.602 30.342 29.762 -0.037 0.000 1.382 67 H HN 0.471 nan 8.280 nan 0.000 0.577 68 G N -0.361 108.446 108.800 0.013 0.000 2.298 68 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.309 68 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.309 68 G C -1.300 173.561 174.900 -0.064 0.000 1.279 68 G CA -0.388 44.704 45.100 -0.013 0.000 1.042 68 G HN 0.110 nan 8.290 nan 0.000 0.480 69 V N 0.512 120.371 119.914 -0.092 0.000 2.617 69 V HA 0.801 4.920 4.120 -0.001 0.000 0.298 69 V C 0.403 176.381 176.094 -0.192 0.000 1.048 69 V CA -0.043 62.130 62.300 -0.212 0.000 0.964 69 V CB 1.400 33.064 31.823 -0.265 0.000 1.004 69 V HN 0.956 nan 8.190 nan 0.000 0.466 70 I N 2.240 122.657 120.570 -0.255 0.000 3.006 70 I HA 0.523 4.693 4.170 -0.001 0.000 0.306 70 I C -0.960 175.032 176.117 -0.208 0.000 1.250 70 I CA -0.199 61.001 61.300 -0.167 0.000 0.996 70 I CB 2.569 40.517 38.000 -0.087 0.000 1.261 70 I HN 0.660 nan 8.210 nan 0.000 0.442 71 E N 3.521 123.649 120.200 -0.120 0.000 2.224 71 E HA 0.438 4.787 4.350 -0.001 0.000 0.265 71 E C -1.189 175.394 176.600 -0.029 0.000 0.878 71 E CA -0.689 55.667 56.400 -0.073 0.000 0.759 71 E CB 1.861 31.548 29.700 -0.022 0.000 1.164 71 E HN 0.612 nan 8.360 nan 0.000 0.414 72 S N 2.629 118.320 115.700 -0.014 0.000 2.610 72 S HA 0.450 4.919 4.470 -0.001 0.000 0.273 72 S C -0.138 174.465 174.600 0.005 0.000 1.274 72 S CA -0.828 57.369 58.200 -0.005 0.000 1.023 72 S CB 1.514 64.711 63.200 -0.005 0.000 0.962 72 S HN 0.436 nan 8.310 nan 0.000 0.523 73 E N 0.066 120.267 120.200 0.002 0.000 2.272 73 E HA 0.544 4.893 4.350 -0.001 0.000 0.269 73 E C 0.009 176.608 176.600 -0.001 0.000 0.877 73 E CA -1.056 55.347 56.400 0.005 0.000 0.755 73 E CB 1.970 31.673 29.700 0.005 0.000 1.192 73 E HN 0.790 nan 8.360 nan 0.000 0.422 74 G N 1.875 110.674 108.800 -0.001 0.000 2.580 74 G HA2 0.229 4.189 3.960 -0.001 0.000 0.278 74 G HA3 0.229 4.189 3.960 -0.001 0.000 0.278 74 G C -0.106 174.789 174.900 -0.008 0.000 1.212 74 G CA -0.534 44.562 45.100 -0.007 0.000 0.939 74 G HN 0.206 nan 8.290 nan 0.000 0.513 75 K N 0.000 120.393 120.400 -0.012 0.000 2.780 75 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 75 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 75 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543