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 3lwc_1_A DATA FIRST_RESID 17 DATA SEQUENCE KXRKFTIADA SLERSPGQEA DISVGNLXXX XXXGPITIGY GRYAPGQSLT DATA SEQUENCE ETXAVDDVXI VLEGRLSVST DGETVTAGPG EIVYXPKGET VTIRSHEEGA DATA SEQUENCE LTAYVTYPH 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.604 176.600 0.007 0.000 0.988 17 K CA 0.000 56.291 56.287 0.007 0.000 0.838 17 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 20 K N 2.724 122.841 120.400 -0.473 0.000 2.207 20 K HA 0.604 4.925 4.320 0.001 0.000 0.255 20 K C -1.369 174.834 176.600 -0.662 0.000 0.941 20 K CA -0.396 55.670 56.287 -0.368 0.000 0.825 20 K CB 0.935 33.334 32.500 -0.168 0.000 1.119 20 K HN 0.331 nan 8.250 nan 0.000 0.430 21 F N 0.750 120.734 119.950 0.057 0.000 2.563 21 F HA 0.413 4.941 4.527 0.001 0.000 0.316 21 F C 0.299 176.176 175.800 0.128 0.000 1.076 21 F CA -0.600 57.459 58.000 0.097 0.000 0.921 21 F CB 2.377 41.457 39.000 0.133 0.000 1.209 21 F HN 0.613 nan 8.300 nan 0.000 0.462 22 T N -1.280 113.414 114.554 0.234 0.000 2.865 22 T HA 0.415 4.765 4.350 0.001 0.000 0.294 22 T C 0.478 174.939 174.700 -0.399 0.000 1.119 22 T CA -0.677 61.427 62.100 0.006 0.000 1.007 22 T CB 1.438 70.280 68.868 -0.042 0.000 1.225 22 T HN 0.701 nan 8.240 nan 0.000 0.515 23 I N 1.127 121.181 120.570 -0.859 0.000 2.454 23 I HA 0.000 4.171 4.170 0.001 0.000 0.254 23 I C 2.570 178.437 176.117 -0.417 0.000 1.156 23 I CA 1.606 62.251 61.300 -1.091 0.000 1.433 23 I CB -0.560 36.965 38.000 -0.792 0.000 1.082 23 I HN 0.886 nan 8.210 nan 0.000 0.432 24 A N 0.195 122.872 122.820 -0.238 0.000 2.024 24 A HA -0.253 4.067 4.320 0.001 0.000 0.220 24 A C 1.832 179.375 177.584 -0.069 0.000 1.164 24 A CA 2.014 53.981 52.037 -0.117 0.000 0.643 24 A CB -0.617 18.338 19.000 -0.075 0.000 0.806 24 A HN 0.473 nan 8.150 nan 0.000 0.451 25 D N -0.081 120.290 120.400 -0.049 0.000 2.264 25 D HA -0.007 4.634 4.640 0.001 0.000 0.208 25 D C 2.005 178.327 176.300 0.036 0.000 0.966 25 D CA 1.286 55.305 54.000 0.031 0.000 0.864 25 D CB -0.149 40.730 40.800 0.131 0.000 0.933 25 D HN 0.499 nan 8.370 nan 0.000 0.499 26 A N -0.184 122.640 122.820 0.008 0.000 1.943 26 A HA 0.108 4.428 4.320 0.001 0.000 0.213 26 A C 1.106 178.698 177.584 0.013 0.000 1.181 26 A CA 0.698 52.757 52.037 0.037 0.000 0.653 26 A CB 0.248 19.291 19.000 0.072 0.000 0.833 26 A HN 0.002 nan 8.150 nan 0.000 0.451 27 S N -1.623 114.067 115.700 -0.016 0.000 3.867 27 S HA -0.112 4.358 4.470 0.001 0.000 0.334 27 S C 0.347 174.943 174.600 -0.008 0.000 1.069 27 S CA 0.525 58.717 58.200 -0.013 0.000 0.977 27 S CB -2.175 61.023 63.200 -0.002 0.000 0.889 27 S HN 0.523 nan 8.310 nan 0.000 0.484 28 L N 0.062 121.278 121.223 -0.011 0.000 3.249 28 L HA -0.069 4.271 4.340 0.001 0.000 0.268 28 L C 1.854 178.721 176.870 -0.005 0.000 1.158 28 L CA 0.749 55.589 54.840 -0.000 0.000 0.905 28 L CB -0.217 41.847 42.059 0.009 0.000 1.211 28 L HN 0.270 nan 8.230 nan 0.000 0.435 29 E N -0.652 119.544 120.200 -0.006 0.000 2.617 29 E HA 0.055 4.405 4.350 0.001 0.000 0.208 29 E C 1.595 178.192 176.600 -0.004 0.000 0.888 29 E CA 0.110 56.507 56.400 -0.006 0.000 1.485 29 E CB 0.338 30.034 29.700 -0.006 0.000 1.482 29 E HN 0.246 nan 8.360 nan 0.000 0.813 30 R N 0.491 120.989 120.500 -0.003 0.000 2.397 30 R HA 0.042 4.382 4.340 0.001 0.000 0.213 30 R C 0.026 176.325 176.300 -0.003 0.000 1.102 30 R CA 0.695 56.794 56.100 -0.002 0.000 1.040 30 R CB -0.111 30.189 30.300 0.000 0.000 0.844 30 R HN -0.130 nan 8.270 nan 0.000 0.478 31 S N 1.578 117.275 115.700 -0.004 0.000 2.505 31 S HA 0.279 4.750 4.470 0.001 0.000 0.280 31 S C -2.374 172.220 174.600 -0.010 0.000 1.197 31 S CA -1.438 56.758 58.200 -0.007 0.000 1.138 31 S CB 1.559 64.755 63.200 -0.006 0.000 1.010 31 S HN -0.079 nan 8.310 nan 0.000 0.480 32 P HA 0.342 nan 4.420 nan 0.000 0.267 32 P C 0.438 177.727 177.300 -0.017 0.000 1.201 32 P CA 0.789 63.883 63.100 -0.010 0.000 0.775 32 P CB 0.369 32.064 31.700 -0.009 0.000 0.854 33 G N 1.127 109.917 108.800 -0.017 0.000 2.435 33 G HA2 -0.047 3.913 3.960 0.001 0.000 0.603 33 G HA3 -0.047 3.913 3.960 0.001 0.000 0.603 33 G C 0.113 174.998 174.900 -0.025 0.000 1.496 33 G CA -0.597 44.488 45.100 -0.025 0.000 0.896 33 G HN 0.273 nan 8.290 nan 0.000 0.657 34 Q N 0.004 119.792 119.800 -0.021 0.000 2.124 34 Q HA 0.011 4.352 4.340 0.001 0.000 0.202 34 Q C 0.890 176.869 176.000 -0.034 0.000 0.977 34 Q CA 1.714 57.512 55.803 -0.008 0.000 0.850 34 Q CB 0.104 28.846 28.738 0.006 0.000 0.901 34 Q HN 0.753 nan 8.270 nan 0.000 0.429 35 E N -1.291 118.854 120.200 -0.091 0.000 2.320 35 E HA 0.732 5.082 4.350 0.001 0.000 0.264 35 E C -1.424 175.062 176.600 -0.191 0.000 0.923 35 E CA -0.651 55.610 56.400 -0.232 0.000 0.796 35 E CB 2.204 31.735 29.700 -0.281 0.000 1.262 35 E HN 0.103 nan 8.360 nan 0.000 0.428 36 A N 1.748 124.414 122.820 -0.255 0.000 2.500 36 A HA 0.417 4.738 4.320 0.001 0.000 0.288 36 A C -1.790 175.726 177.584 -0.113 0.000 1.045 36 A CA -0.826 51.131 52.037 -0.133 0.000 0.830 36 A CB 0.895 19.854 19.000 -0.068 0.000 1.337 36 A HN 0.506 nan 8.150 nan 0.000 0.400 37 D N 3.000 123.367 120.400 -0.055 0.000 2.462 37 D HA 0.467 5.108 4.640 0.001 0.000 0.245 37 D C -0.842 175.546 176.300 0.146 0.000 1.122 37 D CA 0.153 54.191 54.000 0.063 0.000 0.864 37 D CB 1.604 42.358 40.800 -0.076 0.000 1.098 37 D HN 0.484 nan 8.370 nan 0.000 0.541 38 I N 1.331 122.023 120.570 0.204 0.000 2.436 38 I HA 0.134 4.304 4.170 0.001 0.000 0.289 38 I C 0.427 176.613 176.117 0.115 0.000 1.010 38 I CA -0.600 60.781 61.300 0.134 0.000 1.098 38 I CB 1.997 40.047 38.000 0.084 0.000 1.266 38 I HN 0.024 nan 8.210 nan 0.000 0.434 39 S N 3.985 119.733 115.700 0.080 0.000 2.564 39 S HA 0.126 4.597 4.470 0.001 0.000 0.278 39 S C 0.947 175.537 174.600 -0.016 0.000 1.333 39 S CA -0.638 57.556 58.200 -0.010 0.000 1.048 39 S CB 1.485 64.691 63.200 0.010 0.000 0.900 39 S HN 0.605 nan 8.310 nan 0.000 0.505 40 V N 0.002 119.865 119.914 -0.086 0.000 3.604 40 V HA 0.634 4.754 4.120 0.001 0.000 0.277 40 V C 0.605 176.676 176.094 -0.039 0.000 1.399 40 V CA 0.528 62.828 62.300 -0.001 0.000 1.034 40 V CB -0.140 31.753 31.823 0.118 0.000 0.824 40 V HN 0.818 nan 8.190 nan 0.000 0.439 41 G N 0.245 108.904 108.800 -0.235 0.000 2.732 41 G HA2 0.485 4.446 3.960 0.001 0.000 0.296 41 G HA3 0.485 4.446 3.960 0.001 0.000 0.296 41 G C -2.026 172.787 174.900 -0.145 0.000 1.448 41 G CA -0.707 44.293 45.100 -0.168 0.000 0.911 41 G HN 0.068 nan 8.290 nan 0.000 0.528 42 N N 0.953 119.641 118.700 -0.019 0.000 2.407 42 N HA 0.512 5.252 4.740 0.001 0.000 0.277 42 N C -0.277 175.249 175.510 0.028 0.000 0.995 42 N CA -0.380 52.665 53.050 -0.009 0.000 0.903 42 N CB 2.453 40.948 38.487 0.013 0.000 1.218 42 N HN 0.365 nan 8.380 nan 0.000 0.487 51 P HA 0.540 nan 4.420 nan 0.000 0.280 51 P C -0.799 176.538 177.300 0.062 0.000 1.244 51 P CA -0.171 62.954 63.100 0.042 0.000 0.784 51 P CB 1.342 33.059 31.700 0.029 0.000 0.913 52 I N 2.055 122.660 120.570 0.059 0.000 2.315 52 I HA 0.190 4.360 4.170 0.001 0.000 0.291 52 I C 0.331 176.462 176.117 0.023 0.000 1.006 52 I CA -0.039 61.307 61.300 0.077 0.000 1.265 52 I CB 1.173 39.214 38.000 0.068 0.000 1.387 52 I HN 0.285 nan 8.210 nan 0.000 0.475 53 T N 7.282 121.848 114.554 0.020 0.000 2.823 53 T HA 0.630 4.981 4.350 0.001 0.000 0.279 53 T C -0.237 174.388 174.700 -0.125 0.000 0.998 53 T CA -0.443 61.630 62.100 -0.045 0.000 0.994 53 T CB 1.419 70.291 68.868 0.008 0.000 0.960 53 T HN 0.435 nan 8.240 nan 0.000 0.448 54 I N -0.147 120.242 120.570 -0.301 0.000 2.441 54 I HA 0.970 5.141 4.170 0.001 0.000 0.295 54 I C 0.188 175.918 176.117 -0.644 0.000 0.994 54 I CA -0.736 60.265 61.300 -0.498 0.000 1.144 54 I CB 1.851 39.480 38.000 -0.618 0.000 1.314 54 I HN 0.723 nan 8.210 nan 0.000 0.445 55 G N 3.897 112.045 108.800 -1.087 0.000 2.727 55 G HA2 0.683 4.643 3.960 0.001 0.000 0.289 55 G HA3 0.683 4.643 3.960 0.001 0.000 0.289 55 G C -2.195 172.031 174.900 -1.124 0.000 1.418 55 G CA -0.716 43.719 45.100 -1.108 0.000 0.818 55 G HN 0.552 nan 8.290 nan 0.000 0.486 56 Y N -1.136 118.955 120.300 -0.349 0.000 2.499 56 Y HA 0.674 5.225 4.550 0.001 0.000 0.347 56 Y C 0.669 176.674 175.900 0.176 0.000 0.987 56 Y CA -0.374 57.697 58.100 -0.047 0.000 1.044 56 Y CB 2.878 41.325 38.460 -0.023 0.000 1.245 56 Y HN 0.802 nan 8.280 nan 0.000 0.461 57 G N 1.714 110.742 108.800 0.380 0.000 2.482 57 G HA2 0.677 4.638 3.960 0.001 0.000 0.317 57 G HA3 0.677 4.638 3.960 0.001 0.000 0.317 57 G C -1.836 173.162 174.900 0.163 0.000 1.241 57 G CA -0.990 44.247 45.100 0.229 0.000 0.967 57 G HN 0.571 nan 8.290 nan 0.000 0.482 58 R N 0.466 120.950 120.500 -0.027 0.000 2.670 58 R HA 0.623 4.964 4.340 0.001 0.000 0.289 58 R C -1.715 174.466 176.300 -0.197 0.000 0.965 58 R CA -0.761 55.347 56.100 0.013 0.000 0.899 58 R CB 1.520 31.828 30.300 0.012 0.000 1.173 58 R HN 0.489 nan 8.270 nan 0.000 0.456 59 Y N 1.551 121.878 120.300 0.046 0.000 2.361 59 Y HA 0.481 5.032 4.550 0.001 0.000 0.337 59 Y C 0.321 176.242 175.900 0.034 0.000 0.965 59 Y CA -0.684 57.438 58.100 0.036 0.000 1.091 59 Y CB 2.186 40.669 38.460 0.038 0.000 1.182 59 Y HN 0.788 nan 8.280 nan 0.000 0.450 60 A N 4.621 127.526 122.820 0.141 0.000 2.406 60 A HA 0.463 4.784 4.320 0.001 0.000 0.243 60 A C -2.575 175.077 177.584 0.112 0.000 1.082 60 A CA -1.432 50.664 52.037 0.099 0.000 0.786 60 A CB -0.267 18.768 19.000 0.059 0.000 1.029 60 A HN 0.486 nan 8.150 nan 0.000 0.495 61 P HA 0.232 nan 4.420 nan 0.000 0.265 61 P C 0.781 178.118 177.300 0.061 0.000 1.193 61 P CA 2.002 65.146 63.100 0.073 0.000 0.765 61 P CB 0.463 32.195 31.700 0.053 0.000 0.823 62 G N 0.800 109.633 108.800 0.055 0.000 2.198 62 G HA2 -0.196 3.765 3.960 0.001 0.000 0.257 62 G HA3 -0.196 3.765 3.960 0.001 0.000 0.257 62 G C 0.052 174.971 174.900 0.031 0.000 1.042 62 G CA -0.279 44.837 45.100 0.026 0.000 0.791 62 G HN 0.480 nan 8.290 nan 0.000 0.502 63 Q N -0.437 119.399 119.800 0.061 0.000 2.427 63 Q HA 0.855 5.195 4.340 0.001 0.000 0.232 63 Q C 0.395 176.434 176.000 0.064 0.000 1.018 63 Q CA 0.043 55.887 55.803 0.067 0.000 0.965 63 Q CB 1.923 30.723 28.738 0.103 0.000 1.232 63 Q HN 1.191 nan 8.270 nan 0.000 0.510 64 S N -0.707 115.031 115.700 0.064 0.000 2.580 64 S HA 0.715 5.185 4.470 0.001 0.000 0.281 64 S C -1.170 173.458 174.600 0.047 0.000 1.129 64 S CA -1.001 57.230 58.200 0.050 0.000 0.862 64 S CB 0.577 63.787 63.200 0.017 0.000 1.090 64 S HN 0.675 nan 8.310 nan 0.000 0.451 65 L N -1.421 119.829 121.223 0.045 0.000 2.710 65 L HA 0.942 5.282 4.340 0.001 0.000 0.260 65 L C -1.525 175.354 176.870 0.016 0.000 0.993 65 L CA -0.842 54.017 54.840 0.031 0.000 0.877 65 L CB 1.686 43.769 42.059 0.041 0.000 1.461 65 L HN 0.667 nan 8.230 nan 0.000 0.413 66 T N 0.446 115.001 114.554 0.002 0.000 2.848 66 T HA 0.799 5.149 4.350 0.001 0.000 0.285 66 T C -0.560 174.129 174.700 -0.018 0.000 0.995 66 T CA 0.075 62.168 62.100 -0.010 0.000 0.970 66 T CB 1.708 70.568 68.868 -0.013 0.000 0.976 66 T HN 1.022 nan 8.240 nan 0.000 0.441 67 E N 1.413 121.597 120.200 -0.028 0.000 2.343 67 E HA 0.669 5.020 4.350 0.001 0.000 0.278 67 E C -0.301 176.270 176.600 -0.049 0.000 0.910 67 E CA -0.990 55.387 56.400 -0.039 0.000 0.757 67 E CB 1.241 30.914 29.700 -0.045 0.000 1.218 67 E HN 0.603 nan 8.360 nan 0.000 0.435 71 V N 0.433 120.232 119.914 -0.192 0.000 3.216 71 V HA 0.535 4.656 4.120 0.001 0.000 0.302 71 V C -1.815 174.094 176.094 -0.309 0.000 1.286 71 V CA -0.660 61.486 62.300 -0.257 0.000 1.048 71 V CB 2.106 33.807 31.823 -0.204 0.000 1.081 71 V HN 0.272 nan 8.190 nan 0.000 0.442 72 D N 2.547 122.685 120.400 -0.435 0.000 2.414 72 D HA 0.438 5.078 4.640 0.001 0.000 0.242 72 D C -0.790 175.260 176.300 -0.417 0.000 1.129 72 D CA 0.712 54.446 54.000 -0.444 0.000 0.885 72 D CB 0.839 41.226 40.800 -0.687 0.000 1.198 72 D HN 0.576 nan 8.370 nan 0.000 0.437 73 D N 1.437 121.707 120.400 -0.217 0.000 2.788 73 D HA 0.320 4.960 4.640 0.001 0.000 0.247 73 D C -0.924 175.427 176.300 0.085 0.000 1.236 73 D CA -0.517 53.428 54.000 -0.091 0.000 0.898 73 D CB 1.218 41.924 40.800 -0.156 0.000 1.401 73 D HN -0.014 nan 8.370 nan 0.000 0.549 77 V N 7.663 127.599 119.914 0.036 0.000 2.530 77 V HA 0.225 4.346 4.120 0.001 0.000 0.282 77 V C 0.842 176.964 176.094 0.046 0.000 1.048 77 V CA 0.076 62.395 62.300 0.033 0.000 0.997 77 V CB 1.368 33.181 31.823 -0.015 0.000 0.987 77 V HN 0.668 nan 8.190 nan 0.000 0.477 78 L N 2.487 123.754 121.223 0.072 0.000 2.362 78 L HA 0.382 4.722 4.340 0.001 0.000 0.204 78 L C 0.542 177.446 176.870 0.056 0.000 1.060 78 L CA 0.554 55.440 54.840 0.077 0.000 0.827 78 L CB 0.236 42.368 42.059 0.122 0.000 1.027 78 L HN 0.559 nan 8.230 nan 0.000 0.474 79 E N -0.666 119.567 120.200 0.055 0.000 2.383 79 E HA 0.507 4.858 4.350 0.001 0.000 0.275 79 E C -0.224 176.391 176.600 0.026 0.000 0.918 79 E CA 0.258 56.681 56.400 0.038 0.000 0.764 79 E CB 2.200 31.929 29.700 0.047 0.000 1.252 79 E HN 0.146 nan 8.360 nan 0.000 0.449 80 G N 1.829 110.633 108.800 0.008 0.000 2.525 80 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 80 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 80 G C -0.363 174.497 174.900 -0.068 0.000 1.238 80 G CA 0.351 45.446 45.100 -0.009 0.000 0.926 80 G HN 0.647 nan 8.290 nan 0.000 0.574 81 R N -1.211 119.218 120.500 -0.118 0.000 2.579 81 R HA 0.612 4.953 4.340 0.001 0.000 0.260 81 R C -1.399 174.716 176.300 -0.309 0.000 1.103 81 R CA -0.811 55.123 56.100 -0.276 0.000 0.942 81 R CB 0.832 30.855 30.300 -0.461 0.000 1.251 81 R HN 0.698 nan 8.270 nan 0.000 0.450 82 L N 2.005 123.051 121.223 -0.295 0.000 2.354 82 L HA 0.588 4.928 4.340 0.001 0.000 0.269 82 L C -0.418 176.379 176.870 -0.121 0.000 1.005 82 L CA -1.023 53.699 54.840 -0.196 0.000 0.819 82 L CB 2.512 44.415 42.059 -0.259 0.000 1.311 82 L HN 0.598 nan 8.230 nan 0.000 0.423 83 S N 1.038 116.779 115.700 0.069 0.000 2.475 83 S HA 0.692 5.162 4.470 0.001 0.000 0.298 83 S C -0.546 174.055 174.600 0.001 0.000 1.119 83 S CA -0.580 57.668 58.200 0.079 0.000 1.085 83 S CB 2.012 65.323 63.200 0.184 0.000 1.028 83 S HN 0.271 nan 8.310 nan 0.000 0.489 84 V N 2.624 122.529 119.914 -0.014 0.000 2.531 84 V HA 0.597 4.717 4.120 0.001 0.000 0.301 84 V C -0.401 175.681 176.094 -0.020 0.000 1.034 84 V CA -0.591 61.690 62.300 -0.030 0.000 0.865 84 V CB 1.782 33.578 31.823 -0.045 0.000 0.995 84 V HN 0.858 nan 8.190 nan 0.000 0.424 85 S N 2.435 118.122 115.700 -0.022 0.000 2.526 85 S HA 0.807 5.277 4.470 0.001 0.000 0.293 85 S C 0.100 174.685 174.600 -0.025 0.000 1.092 85 S CA -0.681 57.508 58.200 -0.018 0.000 0.980 85 S CB 2.245 65.437 63.200 -0.014 0.000 1.048 85 S HN 0.971 nan 8.310 nan 0.000 0.483 86 T N -1.688 112.852 114.554 -0.023 0.000 2.870 86 T HA 0.649 5.000 4.350 0.001 0.000 0.277 86 T C 1.167 175.857 174.700 -0.017 0.000 1.000 86 T CA -0.037 62.048 62.100 -0.025 0.000 0.982 86 T CB -0.068 68.784 68.868 -0.027 0.000 1.249 86 T HN 0.462 nan 8.240 nan 0.000 0.589 87 D N -0.011 120.380 120.400 -0.016 0.000 2.104 87 D HA 0.016 4.656 4.640 0.001 0.000 0.194 87 D C 2.207 178.502 176.300 -0.008 0.000 0.994 87 D CA 1.634 55.627 54.000 -0.012 0.000 0.830 87 D CB -1.358 39.435 40.800 -0.011 0.000 0.959 87 D HN 0.830 nan 8.370 nan 0.000 0.452 88 G N -1.168 107.627 108.800 -0.007 0.000 2.511 88 G HA2 0.393 4.354 3.960 0.001 0.000 0.217 88 G HA3 0.393 4.354 3.960 0.001 0.000 0.217 88 G C 0.702 175.600 174.900 -0.002 0.000 1.133 88 G CA 1.714 46.812 45.100 -0.004 0.000 0.792 88 G HN 1.026 nan 8.290 nan 0.000 0.539 89 E N -1.546 118.651 120.200 -0.004 0.000 2.412 89 E HA 0.677 5.027 4.350 0.001 0.000 0.279 89 E C -1.174 175.424 176.600 -0.003 0.000 0.984 89 E CA -0.664 55.735 56.400 -0.001 0.000 0.788 89 E CB 1.216 30.917 29.700 0.002 0.000 1.277 89 E HN 0.038 nan 8.360 nan 0.000 0.455 90 T N 0.435 114.989 114.554 0.000 0.000 2.861 90 T HA 0.714 5.065 4.350 0.001 0.000 0.287 90 T C -0.181 174.523 174.700 0.006 0.000 1.003 90 T CA -0.056 62.046 62.100 0.002 0.000 0.977 90 T CB 0.971 69.843 68.868 0.006 0.000 0.996 90 T HN 1.441 nan 8.240 nan 0.000 0.448 91 V N 0.195 120.111 119.914 0.004 0.000 3.001 91 V HA 0.955 5.075 4.120 0.001 0.000 0.314 91 V C -0.273 175.822 176.094 0.002 0.000 1.099 91 V CA -0.733 61.569 62.300 0.003 0.000 0.989 91 V CB 1.974 33.798 31.823 0.001 0.000 1.040 91 V HN 0.817 nan 8.190 nan 0.000 0.434 92 T N 1.654 116.204 114.554 -0.006 0.000 2.856 92 T HA 0.808 5.159 4.350 0.001 0.000 0.283 92 T C -0.468 174.197 174.700 -0.058 0.000 1.008 92 T CA 0.169 62.248 62.100 -0.034 0.000 0.997 92 T CB 1.258 70.109 68.868 -0.028 0.000 0.992 92 T HN 1.749 nan 8.240 nan 0.000 0.454 93 A N 3.001 125.764 122.820 -0.095 0.000 2.332 93 A HA 0.808 5.128 4.320 0.001 0.000 0.300 93 A C 0.367 177.885 177.584 -0.110 0.000 1.153 93 A CA -0.436 51.553 52.037 -0.080 0.000 0.764 93 A CB 1.103 20.068 19.000 -0.058 0.000 1.174 93 A HN 1.059 nan 8.150 nan 0.000 0.467 94 G N 1.287 110.038 108.800 -0.082 0.000 2.642 94 G HA2 0.681 4.642 3.960 0.001 0.000 0.291 94 G HA3 0.681 4.642 3.960 0.001 0.000 0.291 94 G C -2.997 171.881 174.900 -0.037 0.000 1.345 94 G CA -2.056 42.999 45.100 -0.075 0.000 1.043 94 G HN 0.445 nan 8.290 nan 0.000 0.528 95 P HA 0.177 nan 4.420 nan 0.000 0.261 95 P C 0.848 178.151 177.300 0.004 0.000 1.183 95 P CA 1.800 64.900 63.100 -0.000 0.000 0.761 95 P CB 0.824 32.526 31.700 0.004 0.000 0.785 96 G N 2.041 110.850 108.800 0.014 0.000 2.199 96 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 96 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 96 G C -0.052 174.856 174.900 0.013 0.000 0.982 96 G CA -0.268 44.842 45.100 0.016 0.000 0.632 96 G HN 0.552 nan 8.290 nan 0.000 0.529 97 E N -0.134 120.070 120.200 0.007 0.000 2.231 97 E HA 0.666 5.017 4.350 0.001 0.000 0.277 97 E C -0.073 176.536 176.600 0.014 0.000 0.999 97 E CA -0.668 55.735 56.400 0.006 0.000 0.827 97 E CB 1.707 31.403 29.700 -0.007 0.000 1.101 97 E HN 0.349 nan 8.360 nan 0.000 0.393 98 I N 2.112 122.697 120.570 0.024 0.000 2.441 98 I HA 0.303 4.474 4.170 0.001 0.000 0.295 98 I C -0.756 175.391 176.117 0.050 0.000 0.994 98 I CA -1.025 60.300 61.300 0.042 0.000 1.144 98 I CB 1.795 39.826 38.000 0.051 0.000 1.314 98 I HN 0.173 nan 8.210 nan 0.000 0.445 99 V N 6.083 126.031 119.914 0.058 0.000 2.444 99 V HA 0.293 4.414 4.120 0.001 0.000 0.294 99 V C -0.596 175.568 176.094 0.116 0.000 1.022 99 V CA -0.695 61.643 62.300 0.064 0.000 0.850 99 V CB 1.521 33.352 31.823 0.012 0.000 0.992 99 V HN 0.518 nan 8.190 nan 0.000 0.426 103 K N 0.564 120.880 120.400 -0.141 0.000 2.511 103 K HA 0.297 4.618 4.320 0.001 0.000 0.280 103 K C 1.102 177.665 176.600 -0.061 0.000 1.008 103 K CA 1.730 57.939 56.287 -0.130 0.000 1.050 103 K CB -0.491 31.887 32.500 -0.203 0.000 0.889 103 K HN 0.862 nan 8.250 nan 0.000 0.484 104 G N 2.643 111.400 108.800 -0.072 0.000 2.199 104 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 104 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 104 G C -0.023 174.850 174.900 -0.046 0.000 0.982 104 G CA 0.468 45.542 45.100 -0.042 0.000 0.632 104 G HN 0.686 nan 8.290 nan 0.000 0.529 105 E N 1.053 121.212 120.200 -0.069 0.000 2.331 105 E HA 0.584 4.935 4.350 0.001 0.000 0.272 105 E C 0.028 176.587 176.600 -0.069 0.000 1.036 105 E CA 0.000 56.360 56.400 -0.068 0.000 0.864 105 E CB 0.574 30.217 29.700 -0.095 0.000 1.035 105 E HN 0.084 nan 8.360 nan 0.000 0.408 106 T N 3.952 118.475 114.554 -0.052 0.000 2.733 106 T HA 0.392 4.743 4.350 0.001 0.000 0.294 106 T C -0.742 173.929 174.700 -0.048 0.000 0.956 106 T CA -0.641 61.430 62.100 -0.047 0.000 0.987 106 T CB 0.397 69.245 68.868 -0.034 0.000 0.920 106 T HN 0.380 nan 8.240 nan 0.000 0.470 107 V N 1.567 121.450 119.914 -0.052 0.000 2.628 107 V HA 0.790 4.910 4.120 0.001 0.000 0.306 107 V C -0.131 175.941 176.094 -0.036 0.000 1.045 107 V CA -0.731 61.539 62.300 -0.050 0.000 0.905 107 V CB 1.963 33.745 31.823 -0.068 0.000 0.997 107 V HN 0.695 nan 8.190 nan 0.000 0.436 108 T N 6.015 120.552 114.554 -0.029 0.000 2.771 108 T HA 0.670 5.020 4.350 0.001 0.000 0.281 108 T C -0.226 174.462 174.700 -0.021 0.000 0.982 108 T CA -0.000 62.088 62.100 -0.019 0.000 0.978 108 T CB 0.730 69.589 68.868 -0.016 0.000 0.930 108 T HN 0.641 nan 8.240 nan 0.000 0.447 109 I N 3.462 124.024 120.570 -0.013 0.000 2.362 109 I HA 0.492 4.663 4.170 0.001 0.000 0.289 109 I C 0.286 176.390 176.117 -0.021 0.000 0.994 109 I CA -0.743 60.536 61.300 -0.035 0.000 1.158 109 I CB 1.416 39.395 38.000 -0.035 0.000 1.315 109 I HN 0.303 nan 8.210 nan 0.000 0.451 110 R N 4.616 125.099 120.500 -0.029 0.000 2.439 110 R HA 0.451 4.791 4.340 0.001 0.000 0.310 110 R C -0.818 175.505 176.300 0.038 0.000 0.955 110 R CA -0.325 55.776 56.100 0.001 0.000 0.853 110 R CB 1.885 32.176 30.300 -0.014 0.000 1.171 110 R HN 0.662 nan 8.270 nan 0.000 0.449 111 S N 2.281 118.005 115.700 0.040 0.000 2.565 111 S HA 0.257 4.727 4.470 0.001 0.000 0.274 111 S C -0.165 174.538 174.600 0.171 0.000 1.309 111 S CA -0.429 57.822 58.200 0.084 0.000 1.043 111 S CB 0.456 63.718 63.200 0.104 0.000 0.939 111 S HN 0.641 nan 8.310 nan 0.000 0.504 112 H N 1.967 121.021 119.070 -0.027 0.000 2.584 112 H HA 0.253 4.809 4.556 0.001 0.000 0.299 112 H C 0.848 176.178 175.328 0.004 0.000 1.548 112 H CA -0.661 55.380 56.048 -0.012 0.000 1.544 112 H CB 0.432 30.184 29.762 -0.017 0.000 1.732 112 H HN 0.721 nan 8.280 nan 0.000 0.813 113 E N 0.159 120.442 120.200 0.139 0.000 2.418 113 E HA -0.088 4.262 4.350 0.001 0.000 0.197 113 E C 0.672 177.311 176.600 0.065 0.000 1.026 113 E CA 0.583 57.026 56.400 0.071 0.000 0.862 113 E CB 0.276 30.005 29.700 0.049 0.000 0.799 113 E HN 0.392 nan 8.360 nan 0.000 0.518 114 E N -0.123 120.121 120.200 0.074 0.000 2.501 114 E HA 0.268 4.619 4.350 0.001 0.000 0.200 114 E C 0.527 177.166 176.600 0.065 0.000 1.016 114 E CA 0.243 56.676 56.400 0.057 0.000 0.921 114 E CB 0.491 30.217 29.700 0.043 0.000 1.034 114 E HN 0.522 nan 8.360 nan 0.000 0.468 115 G N 0.893 109.743 108.800 0.084 0.000 2.601 115 G HA2 0.045 4.005 3.960 0.001 0.000 0.252 115 G HA3 0.045 4.005 3.960 0.001 0.000 0.252 115 G C 0.118 175.072 174.900 0.092 0.000 1.294 115 G CA -0.168 44.995 45.100 0.105 0.000 0.912 115 G HN 1.312 nan 8.290 nan 0.000 0.574 116 A N -1.670 121.234 122.820 0.140 0.000 2.604 116 A HA 0.779 5.100 4.320 0.001 0.000 0.295 116 A C -0.821 176.891 177.584 0.214 0.000 1.067 116 A CA -0.228 51.881 52.037 0.119 0.000 0.683 116 A CB 1.258 20.257 19.000 -0.003 0.000 1.281 116 A HN 1.506 nan 8.150 nan 0.000 0.407 117 L N 1.265 122.589 121.223 0.168 0.000 2.362 117 L HA 0.828 5.169 4.340 0.001 0.000 0.271 117 L C 0.239 177.236 176.870 0.210 0.000 1.002 117 L CA -0.596 54.366 54.840 0.203 0.000 0.818 117 L CB 2.551 44.699 42.059 0.148 0.000 1.298 117 L HN 0.997 nan 8.230 nan 0.000 0.420 118 T N -0.726 113.993 114.554 0.275 0.000 2.883 118 T HA 0.879 5.230 4.350 0.001 0.000 0.296 118 T C -0.703 174.136 174.700 0.232 0.000 1.117 118 T CA -0.756 61.491 62.100 0.244 0.000 1.006 118 T CB 2.270 71.311 68.868 0.288 0.000 1.191 118 T HN 0.692 nan 8.240 nan 0.000 0.508 119 A N 1.181 124.046 122.820 0.075 0.000 2.354 119 A HA 0.968 5.289 4.320 0.001 0.000 0.321 119 A C -1.295 176.258 177.584 -0.052 0.000 1.125 119 A CA -1.097 50.791 52.037 -0.249 0.000 0.799 119 A CB 0.952 19.678 19.000 -0.457 0.000 1.293 119 A HN 1.450 nan 8.150 nan 0.000 0.452 120 Y N -2.137 118.031 120.300 -0.220 0.000 2.609 120 Y HA 0.717 5.268 4.550 0.001 0.000 0.336 120 Y C -1.388 174.438 175.900 -0.123 0.000 1.129 120 Y CA -1.494 56.538 58.100 -0.113 0.000 1.040 120 Y CB 0.968 39.392 38.460 -0.059 0.000 1.310 120 Y HN 0.465 nan 8.280 nan 0.000 0.460 121 V N 2.067 122.071 119.914 0.150 0.000 2.588 121 V HA 0.703 4.823 4.120 0.001 0.000 0.304 121 V C -0.380 175.842 176.094 0.213 0.000 1.042 121 V CA -0.199 62.169 62.300 0.112 0.000 0.877 121 V CB 1.797 33.673 31.823 0.089 0.000 0.996 121 V HN 1.058 nan 8.190 nan 0.000 0.425 122 T N 1.689 116.348 114.554 0.175 0.000 2.912 122 T HA 0.898 5.249 4.350 0.001 0.000 0.288 122 T C -0.938 173.820 174.700 0.098 0.000 1.030 122 T CA -0.614 61.511 62.100 0.041 0.000 1.020 122 T CB 1.999 70.871 68.868 0.006 0.000 1.056 122 T HN 0.874 nan 8.240 nan 0.000 0.480 123 Y N -1.319 119.007 120.300 0.043 0.000 2.638 123 Y HA 0.824 5.375 4.550 0.001 0.000 0.335 123 Y C -3.330 172.577 175.900 0.012 0.000 1.155 123 Y CA -2.983 55.136 58.100 0.032 0.000 1.046 123 Y CB 0.533 39.022 38.460 0.048 0.000 1.303 123 Y HN 0.545 nan 8.280 nan 0.000 0.460 124 P HA 0.348 nan 4.420 nan 0.000 0.283 124 P C -0.887 176.564 177.300 0.252 0.000 1.278 124 P CA -0.174 62.974 63.100 0.081 0.000 0.834 124 P CB 1.553 33.297 31.700 0.073 0.000 1.150 125 H N 0.000 119.143 119.070 0.121 0.000 2.539 125 H HA 0.000 4.556 4.556 0.001 0.000 0.296 125 H CA 0.000 56.115 56.048 0.111 0.000 1.023 125 H CB 0.000 29.808 29.762 0.076 0.000 1.292 125 H HN 0.000 nan 8.280 nan 0.000 0.496