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 1hx5_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKPLEDKILV QAXXXXXTTA SGLVIPXXXX XXPQEGTVVA VGPGRWDEDG DATA SEQUENCE EKRIPLDVAE GDTVIYSKYG GTEIKYNGEE YLILSARDVL AVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.027 176.117 -0.150 0.000 1.063 5 I CA 0.000 61.187 61.300 -0.188 0.000 1.566 5 I CB 0.000 37.855 38.000 -0.242 0.000 1.214 6 K N 6.373 126.709 120.400 -0.107 0.000 2.404 6 K HA 0.517 4.837 4.320 0.001 0.000 0.257 6 K C -2.553 174.005 176.600 -0.070 0.000 1.026 6 K CA -1.652 54.584 56.287 -0.085 0.000 0.951 6 K CB 1.158 33.620 32.500 -0.064 0.000 1.203 6 K HN 0.127 nan 8.250 nan 0.000 0.446 7 P HA -0.064 nan 4.420 nan 0.000 0.261 7 P C -0.657 176.616 177.300 -0.044 0.000 1.183 7 P CA -0.259 62.806 63.100 -0.060 0.000 0.761 7 P CB 0.380 32.040 31.700 -0.066 0.000 0.785 8 L N 3.172 124.377 121.223 -0.030 0.000 2.436 8 L HA 0.115 4.456 4.340 0.001 0.000 0.265 8 L C 0.725 177.586 176.870 -0.015 0.000 1.168 8 L CA -0.283 54.549 54.840 -0.014 0.000 0.815 8 L CB -0.281 41.778 42.059 0.000 0.000 1.109 8 L HN 0.536 nan 8.230 nan 0.000 0.462 9 E N 1.052 121.247 120.200 -0.009 0.000 3.556 9 E HA -0.262 4.088 4.350 0.001 0.000 0.291 9 E C 0.220 176.803 176.600 -0.029 0.000 0.761 9 E CA 0.873 57.257 56.400 -0.026 0.000 1.045 9 E CB -0.376 29.329 29.700 0.009 0.000 0.825 9 E HN 0.672 nan 8.360 nan 0.000 0.541 10 D N 1.278 121.648 120.400 -0.049 0.000 2.001 10 D HA -0.170 4.470 4.640 0.001 0.000 0.175 10 D C -0.665 175.614 176.300 -0.035 0.000 1.313 10 D CA 1.800 55.776 54.000 -0.040 0.000 1.259 10 D CB -0.595 40.191 40.800 -0.023 0.000 1.284 10 D HN 0.462 nan 8.370 nan 0.000 0.549 11 K N 1.056 121.435 120.400 -0.034 0.000 2.126 11 K HA 0.620 4.940 4.320 0.001 0.000 0.257 11 K C 0.829 177.397 176.600 -0.052 0.000 1.007 11 K CA -0.399 55.864 56.287 -0.039 0.000 0.928 11 K CB 0.890 33.368 32.500 -0.036 0.000 1.013 11 K HN 0.615 nan 8.250 nan 0.000 0.473 12 I N -1.472 119.060 120.570 -0.064 0.000 2.865 12 I HA 0.420 4.590 4.170 0.001 0.000 0.302 12 I C -1.422 174.640 176.117 -0.092 0.000 1.140 12 I CA -1.380 59.875 61.300 -0.075 0.000 1.021 12 I CB 2.001 39.958 38.000 -0.072 0.000 1.233 12 I HN 0.305 nan 8.210 nan 0.000 0.427 13 L N 6.317 127.483 121.223 -0.094 0.000 2.276 13 L HA 0.598 4.938 4.340 0.001 0.000 0.286 13 L C -0.957 175.869 176.870 -0.072 0.000 1.024 13 L CA -0.269 54.511 54.840 -0.100 0.000 0.826 13 L CB 1.316 43.282 42.059 -0.156 0.000 1.211 13 L HN 0.545 nan 8.230 nan 0.000 0.422 14 V N 4.591 124.470 119.914 -0.058 0.000 2.612 14 V HA 0.421 4.542 4.120 0.001 0.000 0.301 14 V C -0.182 176.017 176.094 0.174 0.000 1.046 14 V CA -0.634 61.651 62.300 -0.025 0.000 0.946 14 V CB 1.781 33.451 31.823 -0.254 0.000 1.003 14 V HN 0.794 nan 8.190 nan 0.000 0.459 15 Q N 2.471 122.407 119.800 0.227 0.000 2.347 15 Q HA 0.659 4.999 4.340 0.001 0.000 0.262 15 Q C -0.059 176.008 176.000 0.111 0.000 0.980 15 Q CA -0.484 55.470 55.803 0.252 0.000 0.867 15 Q CB 1.480 30.390 28.738 0.288 0.000 1.242 15 Q HN 0.943 nan 8.270 nan 0.000 0.453 23 T N 1.676 116.215 114.554 -0.024 0.000 2.855 23 T HA 0.588 4.938 4.350 0.001 0.000 0.281 23 T C 1.412 176.103 174.700 -0.015 0.000 1.007 23 T CA -0.024 62.062 62.100 -0.024 0.000 1.009 23 T CB 1.527 70.377 68.868 -0.031 0.000 0.983 23 T HN 0.782 nan 8.240 nan 0.000 0.455 24 A N 2.001 124.814 122.820 -0.011 0.000 2.285 24 A HA -0.043 4.277 4.320 0.001 0.000 0.214 24 A C 2.256 179.838 177.584 -0.002 0.000 1.188 24 A CA 1.661 53.695 52.037 -0.005 0.000 0.707 24 A CB -0.514 18.486 19.000 -0.001 0.000 0.771 24 A HN 0.651 nan 8.150 nan 0.000 0.488 25 S N -1.926 113.772 115.700 -0.004 0.000 2.458 25 S HA 0.342 4.812 4.470 0.001 0.000 0.223 25 S C 1.290 175.887 174.600 -0.004 0.000 1.019 25 S CA 1.354 59.553 58.200 -0.002 0.000 0.937 25 S CB -0.035 63.164 63.200 -0.002 0.000 0.788 25 S HN 1.707 nan 8.310 nan 0.000 0.511 26 G N 0.604 109.399 108.800 -0.007 0.000 2.145 26 G HA2 -0.099 3.862 3.960 0.001 0.000 0.145 26 G HA3 -0.099 3.862 3.960 0.001 0.000 0.145 26 G C -0.417 174.478 174.900 -0.009 0.000 1.017 26 G CA -0.190 44.905 45.100 -0.007 0.000 0.682 26 G HN 0.418 nan 8.290 nan 0.000 0.504 27 L N 0.273 121.488 121.223 -0.013 0.000 2.354 27 L HA 0.770 5.111 4.340 0.001 0.000 0.269 27 L C 0.133 176.991 176.870 -0.021 0.000 1.005 27 L CA -1.493 53.337 54.840 -0.016 0.000 0.819 27 L CB 2.399 44.447 42.059 -0.018 0.000 1.311 27 L HN -0.078 nan 8.230 nan 0.000 0.423 28 V N 3.832 123.734 119.914 -0.020 0.000 2.370 28 V HA 0.396 4.516 4.120 0.001 0.000 0.283 28 V C 0.042 176.120 176.094 -0.027 0.000 1.023 28 V CA -0.259 62.028 62.300 -0.022 0.000 0.857 28 V CB 1.606 33.419 31.823 -0.017 0.000 0.985 28 V HN 0.484 nan 8.190 nan 0.000 0.443 29 I N 6.443 126.992 120.570 -0.035 0.000 2.388 29 I HA 0.341 4.512 4.170 0.001 0.000 0.281 29 I C -1.518 174.576 176.117 -0.037 0.000 1.046 29 I CA -1.289 59.987 61.300 -0.041 0.000 1.187 29 I CB 1.376 39.338 38.000 -0.063 0.000 1.351 29 I HN 0.544 nan 8.210 nan 0.000 0.472 38 Q N 0.940 120.463 119.800 -0.463 0.000 2.297 38 Q HA 0.586 4.926 4.340 0.001 0.000 0.269 38 Q C -0.807 174.807 176.000 -0.643 0.000 1.051 38 Q CA -0.796 54.726 55.803 -0.470 0.000 0.869 38 Q CB 2.637 31.126 28.738 -0.415 0.000 1.346 38 Q HN 0.551 nan 8.270 nan 0.000 0.457 39 E N -0.540 119.470 120.200 -0.315 0.000 2.249 39 E HA 0.751 5.102 4.350 0.001 0.000 0.263 39 E C -1.020 175.603 176.600 0.038 0.000 0.950 39 E CA -0.687 55.620 56.400 -0.155 0.000 0.827 39 E CB 1.787 31.447 29.700 -0.067 0.000 1.220 39 E HN 0.743 nan 8.360 nan 0.000 0.411 40 G N 0.276 109.181 108.800 0.176 0.000 2.342 40 G HA2 0.273 4.233 3.960 0.001 0.000 0.297 40 G HA3 0.273 4.233 3.960 0.001 0.000 0.297 40 G C -1.417 173.584 174.900 0.169 0.000 1.313 40 G CA -0.624 44.606 45.100 0.218 0.000 0.830 40 G HN 0.415 nan 8.290 nan 0.000 0.506 41 T N 0.581 115.215 114.554 0.133 0.000 2.779 41 T HA 0.483 4.833 4.350 0.001 0.000 0.280 41 T C 0.121 174.869 174.700 0.080 0.000 0.987 41 T CA -0.254 61.904 62.100 0.096 0.000 0.966 41 T CB 1.608 70.525 68.868 0.082 0.000 0.933 41 T HN 0.529 nan 8.240 nan 0.000 0.442 42 V N 5.257 125.202 119.914 0.051 0.000 2.409 42 V HA 0.024 4.145 4.120 0.001 0.000 0.270 42 V C 1.263 177.365 176.094 0.014 0.000 1.019 42 V CA 0.366 62.676 62.300 0.017 0.000 1.066 42 V CB 0.470 32.295 31.823 0.004 0.000 1.021 42 V HN 0.840 nan 8.190 nan 0.000 0.476 43 V N 4.360 124.278 119.914 0.006 0.000 2.992 43 V HA 0.358 4.478 4.120 0.001 0.000 0.250 43 V C 0.876 176.931 176.094 -0.064 0.000 1.090 43 V CA 1.302 63.592 62.300 -0.017 0.000 1.101 43 V CB 0.271 32.080 31.823 -0.023 0.000 0.743 43 V HN 0.901 nan 8.190 nan 0.000 0.468 44 A N -0.905 121.869 122.820 -0.077 0.000 2.574 44 A HA 0.761 5.081 4.320 0.001 0.000 0.297 44 A C -1.543 175.999 177.584 -0.072 0.000 1.062 44 A CA -0.342 51.644 52.037 -0.085 0.000 0.686 44 A CB 2.191 21.117 19.000 -0.122 0.000 1.285 44 A HN -0.082 nan 8.150 nan 0.000 0.403 45 V N 0.604 120.479 119.914 -0.064 0.000 2.925 45 V HA 0.749 4.870 4.120 0.001 0.000 0.311 45 V C 0.788 176.846 176.094 -0.060 0.000 1.104 45 V CA 0.171 62.436 62.300 -0.058 0.000 0.954 45 V CB 2.344 34.137 31.823 -0.050 0.000 1.022 45 V HN 1.504 nan 8.190 nan 0.000 0.427 46 G N 3.207 111.971 108.800 -0.060 0.000 2.535 46 G HA2 0.508 4.468 3.960 0.001 0.000 0.303 46 G HA3 0.508 4.468 3.960 0.001 0.000 0.303 46 G C -1.956 172.899 174.900 -0.074 0.000 1.237 46 G CA -0.956 44.108 45.100 -0.061 0.000 0.986 46 G HN 0.572 nan 8.290 nan 0.000 0.494 47 P HA 0.168 nan 4.420 nan 0.000 0.216 47 P C 0.822 178.015 177.300 -0.178 0.000 1.153 47 P CA 1.726 64.748 63.100 -0.130 0.000 0.844 47 P CB 0.062 31.682 31.700 -0.134 0.000 0.787 48 G N -1.240 107.462 108.800 -0.163 0.000 2.440 48 G HA2 -0.089 3.871 3.960 0.001 0.000 0.684 48 G HA3 -0.089 3.871 3.960 0.001 0.000 0.684 48 G C -1.280 173.496 174.900 -0.208 0.000 1.309 48 G CA -1.120 43.880 45.100 -0.166 0.000 0.931 48 G HN 0.075 nan 8.290 nan 0.000 0.612 49 R N -0.493 119.925 120.500 -0.135 0.000 2.401 49 R HA 0.304 4.644 4.340 0.001 0.000 0.299 49 R C 0.073 176.298 176.300 -0.125 0.000 1.064 49 R CA -0.136 55.924 56.100 -0.068 0.000 1.000 49 R CB 0.576 30.873 30.300 -0.006 0.000 0.973 49 R HN 0.502 nan 8.270 nan 0.000 0.438 50 W N 1.278 122.574 121.300 -0.007 0.000 2.148 50 W HA 0.005 4.665 4.660 0.000 0.000 0.347 50 W C 1.178 177.694 176.519 -0.005 0.000 1.288 50 W CA 0.724 58.065 57.345 -0.006 0.000 1.252 50 W CB 0.172 29.629 29.460 -0.006 0.000 1.156 50 W HN 0.682 nan 8.180 nan 0.000 0.580 51 D N 1.537 122.118 120.400 0.302 0.000 2.364 51 D HA -0.044 4.597 4.640 0.001 0.000 0.236 51 D C 1.018 177.429 176.300 0.186 0.000 1.221 51 D CA -0.081 54.028 54.000 0.181 0.000 0.891 51 D CB 0.529 41.424 40.800 0.159 0.000 1.190 51 D HN 0.583 nan 8.370 nan 0.000 0.449 52 E N -0.309 119.955 120.200 0.108 0.000 2.153 52 E HA -0.088 4.262 4.350 0.001 0.000 0.194 52 E C 2.311 178.950 176.600 0.065 0.000 0.988 52 E CA 1.507 57.953 56.400 0.078 0.000 0.811 52 E CB -0.777 28.952 29.700 0.048 0.000 0.746 52 E HN 0.808 nan 8.360 nan 0.000 0.466 53 D N -0.784 119.660 120.400 0.073 0.000 2.317 53 D HA 0.068 4.708 4.640 0.001 0.000 0.211 53 D C 1.617 177.943 176.300 0.042 0.000 0.966 53 D CA 1.348 55.377 54.000 0.049 0.000 0.876 53 D CB -0.425 40.406 40.800 0.052 0.000 0.927 53 D HN 0.244 nan 8.370 nan 0.000 0.519 54 G N 0.406 109.276 108.800 0.117 0.000 2.184 54 G HA2 -0.380 3.580 3.960 0.001 0.000 0.264 54 G HA3 -0.380 3.580 3.960 0.001 0.000 0.264 54 G C 1.081 176.098 174.900 0.194 0.000 0.975 54 G CA 1.359 46.489 45.100 0.050 0.000 0.642 54 G HN 0.798 nan 8.290 nan 0.000 0.536 55 E N 0.551 120.908 120.200 0.261 0.000 2.038 55 E HA -0.032 4.318 4.350 0.001 0.000 0.195 55 E C 1.249 178.117 176.600 0.447 0.000 1.000 55 E CA 1.324 57.876 56.400 0.253 0.000 0.803 55 E CB -0.220 29.564 29.700 0.141 0.000 0.750 55 E HN 0.773 nan 8.360 nan 0.000 0.448 56 K N -0.410 120.226 120.400 0.394 0.000 2.499 56 K HA 0.568 4.888 4.320 0.001 0.000 0.277 56 K C -1.083 175.367 176.600 -0.250 0.000 1.025 56 K CA -1.119 55.229 56.287 0.102 0.000 0.900 56 K CB 1.676 34.186 32.500 0.016 0.000 1.494 56 K HN -0.147 nan 8.250 nan 0.000 0.442 57 R N 0.574 120.699 120.500 -0.624 0.000 2.604 57 R HA 0.469 4.809 4.340 0.001 0.000 0.287 57 R C -0.375 175.741 176.300 -0.307 0.000 0.970 57 R CA -0.780 54.934 56.100 -0.643 0.000 0.946 57 R CB 1.147 30.910 30.300 -0.894 0.000 1.127 57 R HN 0.470 nan 8.270 nan 0.000 0.473 58 I N 3.656 124.094 120.570 -0.220 0.000 2.396 58 I HA 0.206 4.376 4.170 0.001 0.000 0.289 58 I C -1.951 174.088 176.117 -0.129 0.000 1.056 58 I CA -2.041 59.181 61.300 -0.130 0.000 1.365 58 I CB 0.715 38.666 38.000 -0.081 0.000 1.407 58 I HN 0.239 nan 8.210 nan 0.000 0.509 59 P HA 0.281 nan 4.420 nan 0.000 0.274 59 P C -0.594 176.667 177.300 -0.065 0.000 1.231 59 P CA -0.393 62.653 63.100 -0.090 0.000 0.790 59 P CB 0.678 32.333 31.700 -0.075 0.000 0.951 60 L N 1.946 123.133 121.223 -0.060 0.000 2.399 60 L HA 0.270 4.610 4.340 0.001 0.000 0.266 60 L C 0.818 177.669 176.870 -0.033 0.000 1.114 60 L CA -0.275 54.539 54.840 -0.044 0.000 0.804 60 L CB 0.459 42.492 42.059 -0.044 0.000 1.146 60 L HN 0.305 nan 8.230 nan 0.000 0.451 61 D N 1.374 121.761 120.400 -0.021 0.000 2.395 61 D HA 0.141 4.781 4.640 0.001 0.000 0.226 61 D C 0.002 176.297 176.300 -0.008 0.000 1.146 61 D CA 0.339 54.331 54.000 -0.014 0.000 0.830 61 D CB 0.475 41.270 40.800 -0.008 0.000 0.958 61 D HN 0.278 nan 8.370 nan 0.000 0.501 62 V N -2.921 116.986 119.914 -0.011 0.000 3.074 62 V HA 0.978 5.099 4.120 0.001 0.000 0.314 62 V C -0.560 175.526 176.094 -0.013 0.000 1.117 62 V CA -1.142 61.155 62.300 -0.005 0.000 1.014 62 V CB 2.045 33.868 31.823 0.000 0.000 1.057 62 V HN 0.008 nan 8.190 nan 0.000 0.438 63 A N 0.828 123.642 122.820 -0.009 0.000 2.593 63 A HA 0.736 5.057 4.320 0.001 0.000 0.290 63 A C -0.489 177.090 177.584 -0.009 0.000 1.126 63 A CA -0.916 51.113 52.037 -0.014 0.000 0.695 63 A CB 1.094 20.086 19.000 -0.013 0.000 1.290 63 A HN 0.970 nan 8.150 nan 0.000 0.414 64 E N -0.138 120.055 120.200 -0.013 0.000 2.508 64 E HA 0.284 4.635 4.350 0.001 0.000 0.266 64 E C 1.154 177.756 176.600 0.004 0.000 1.010 64 E CA 1.200 57.595 56.400 -0.007 0.000 0.955 64 E CB 0.159 29.852 29.700 -0.012 0.000 0.946 64 E HN 1.773 nan 8.360 nan 0.000 0.454 65 G N 2.630 111.438 108.800 0.014 0.000 2.267 65 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 65 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 65 G C -0.007 174.908 174.900 0.025 0.000 0.998 65 G CA 0.214 45.327 45.100 0.021 0.000 0.620 65 G HN 0.624 nan 8.290 nan 0.000 0.529 66 D N 1.401 121.814 120.400 0.022 0.000 2.458 66 D HA 0.389 5.029 4.640 0.001 0.000 0.243 66 D C 0.686 177.011 176.300 0.043 0.000 1.146 66 D CA 1.172 55.188 54.000 0.027 0.000 0.877 66 D CB 1.215 42.029 40.800 0.023 0.000 1.176 66 D HN 0.214 nan 8.370 nan 0.000 0.461 67 T N 1.457 116.037 114.554 0.044 0.000 2.743 67 T HA 0.451 4.801 4.350 0.001 0.000 0.293 67 T C -0.206 174.536 174.700 0.070 0.000 0.945 67 T CA -0.691 61.444 62.100 0.059 0.000 1.030 67 T CB 0.178 69.073 68.868 0.045 0.000 0.912 67 T HN 0.191 nan 8.240 nan 0.000 0.483 68 V N 3.703 123.684 119.914 0.111 0.000 2.960 68 V HA 0.734 4.854 4.120 0.001 0.000 0.315 68 V C -0.520 175.681 176.094 0.180 0.000 1.087 68 V CA -1.248 61.135 62.300 0.139 0.000 0.982 68 V CB 1.778 33.697 31.823 0.160 0.000 1.039 68 V HN 0.854 nan 8.190 nan 0.000 0.437 69 I N 4.255 124.896 120.570 0.117 0.000 2.339 69 I HA 0.662 4.833 4.170 0.001 0.000 0.290 69 I C -0.601 175.570 176.117 0.091 0.000 0.994 69 I CA -0.449 60.852 61.300 0.002 0.000 1.191 69 I CB 1.288 39.277 38.000 -0.018 0.000 1.343 69 I HN 0.931 nan 8.210 nan 0.000 0.458 70 Y N 3.403 123.718 120.300 0.026 0.000 2.677 70 Y HA 0.760 5.310 4.550 0.001 0.000 0.334 70 Y C -0.467 175.458 175.900 0.042 0.000 1.154 70 Y CA -1.364 56.758 58.100 0.037 0.000 1.070 70 Y CB 0.847 39.328 38.460 0.036 0.000 1.294 70 Y HN 0.472 nan 8.280 nan 0.000 0.475 71 S N -0.184 115.689 115.700 0.287 0.000 2.608 71 S HA 0.471 4.941 4.470 0.001 0.000 0.291 71 S C -0.347 174.443 174.600 0.316 0.000 1.146 71 S CA -1.004 57.319 58.200 0.206 0.000 1.043 71 S CB 1.845 65.238 63.200 0.322 0.000 1.037 71 S HN 0.760 nan 8.310 nan 0.000 0.520 72 K N 0.008 120.477 120.400 0.114 0.000 2.404 72 K HA 0.141 4.461 4.320 0.001 0.000 0.194 72 K C -0.733 175.908 176.600 0.068 0.000 1.023 72 K CA -0.070 56.289 56.287 0.121 0.000 1.094 72 K CB -0.269 32.255 32.500 0.040 0.000 0.841 72 K HN 0.573 nan 8.250 nan 0.000 0.523 73 Y N 1.403 121.750 120.300 0.078 0.000 2.810 73 Y HA -0.083 4.468 4.550 0.001 0.000 0.332 73 Y C 1.790 177.715 175.900 0.042 0.000 1.243 73 Y CA 1.244 59.374 58.100 0.050 0.000 1.537 73 Y CB 0.155 38.640 38.460 0.041 0.000 1.265 73 Y HN 0.415 nan 8.280 nan 0.000 0.572 74 G N 1.867 110.787 108.800 0.199 0.000 2.196 74 G HA2 -0.284 3.677 3.960 0.001 0.000 0.268 74 G HA3 -0.284 3.677 3.960 0.001 0.000 0.268 74 G C 0.666 175.614 174.900 0.079 0.000 0.975 74 G CA 0.043 45.214 45.100 0.117 0.000 0.648 74 G HN 1.186 nan 8.290 nan 0.000 0.538 75 G N -0.962 107.887 108.800 0.081 0.000 2.614 75 G HA2 0.489 4.449 3.960 0.001 0.000 0.239 75 G HA3 0.489 4.449 3.960 0.001 0.000 0.239 75 G C -0.037 174.886 174.900 0.039 0.000 1.240 75 G CA 0.882 46.012 45.100 0.051 0.000 0.842 75 G HN 0.731 nan 8.290 nan 0.000 0.584 76 T N 1.156 115.727 114.554 0.028 0.000 3.009 76 T HA 0.234 4.585 4.350 0.001 0.000 0.346 76 T C -0.174 174.547 174.700 0.035 0.000 1.092 76 T CA -0.428 61.689 62.100 0.029 0.000 1.080 76 T CB 1.025 69.906 68.868 0.021 0.000 1.037 76 T HN 0.653 nan 8.240 nan 0.000 0.487 77 E N 4.069 124.293 120.200 0.041 0.000 2.338 77 E HA 0.493 4.843 4.350 0.001 0.000 0.272 77 E C -0.466 176.171 176.600 0.061 0.000 1.029 77 E CA -0.489 55.943 56.400 0.053 0.000 0.872 77 E CB 0.607 30.333 29.700 0.043 0.000 1.015 77 E HN 0.733 nan 8.360 nan 0.000 0.417 78 I N 0.906 121.531 120.570 0.092 0.000 2.692 78 I HA 0.478 4.648 4.170 0.001 0.000 0.293 78 I C -1.569 174.644 176.117 0.160 0.000 1.200 78 I CA -0.957 60.409 61.300 0.110 0.000 1.036 78 I CB 1.916 39.978 38.000 0.103 0.000 1.258 78 I HN 0.311 nan 8.210 nan 0.000 0.421 79 K N 4.946 125.430 120.400 0.139 0.000 2.156 79 K HA 0.580 4.901 4.320 0.001 0.000 0.250 79 K C -1.775 174.978 176.600 0.255 0.000 0.955 79 K CA -0.850 55.518 56.287 0.135 0.000 0.855 79 K CB 2.133 34.665 32.500 0.053 0.000 1.101 79 K HN 0.622 nan 8.250 nan 0.000 0.434 80 Y N 1.403 121.766 120.300 0.105 0.000 2.287 80 Y HA 0.139 4.689 4.550 0.000 0.000 0.321 80 Y C -1.146 174.812 175.900 0.098 0.000 1.173 80 Y CA -0.706 57.471 58.100 0.128 0.000 1.124 80 Y CB 0.707 39.296 38.460 0.215 0.000 1.201 80 Y HN 0.918 nan 8.280 nan 0.000 0.421 81 N N 4.556 122.935 118.700 -0.535 0.000 2.725 81 N HA -0.220 4.520 4.740 0.001 0.000 0.251 81 N C 0.941 176.333 175.510 -0.197 0.000 1.031 81 N CA 1.129 53.910 53.050 -0.448 0.000 0.720 81 N CB -0.905 37.179 38.487 -0.672 0.000 0.930 81 N HN 1.408 nan 8.380 nan 0.000 0.543 82 G N -1.537 107.187 108.800 -0.127 0.000 2.253 82 G HA2 -0.324 3.636 3.960 0.001 0.000 0.251 82 G HA3 -0.324 3.636 3.960 0.001 0.000 0.251 82 G C -0.059 174.781 174.900 -0.101 0.000 0.998 82 G CA 0.530 45.576 45.100 -0.090 0.000 0.621 82 G HN 0.396 nan 8.290 nan 0.000 0.524 83 E N 0.878 121.001 120.200 -0.128 0.000 2.242 83 E HA 0.505 4.855 4.350 0.001 0.000 0.275 83 E C -0.181 176.198 176.600 -0.367 0.000 1.002 83 E CA -0.505 55.725 56.400 -0.283 0.000 0.841 83 E CB 1.442 30.904 29.700 -0.397 0.000 1.109 83 E HN 0.511 nan 8.360 nan 0.000 0.394 84 E N 2.891 122.839 120.200 -0.420 0.000 2.113 84 E HA 0.232 4.583 4.350 0.001 0.000 0.273 84 E C -1.079 175.303 176.600 -0.363 0.000 0.924 84 E CA -0.314 55.922 56.400 -0.274 0.000 0.764 84 E CB 0.564 30.189 29.700 -0.125 0.000 1.104 84 E HN 0.400 nan 8.360 nan 0.000 0.406 85 Y N 2.801 123.128 120.300 0.045 0.000 2.567 85 Y HA 0.536 5.086 4.550 0.001 0.000 0.333 85 Y C -0.004 175.898 175.900 0.004 0.000 1.106 85 Y CA -1.043 57.070 58.100 0.023 0.000 1.157 85 Y CB 1.667 40.139 38.460 0.020 0.000 1.277 85 Y HN 0.349 nan 8.280 nan 0.000 0.490 86 L N 2.698 124.024 121.223 0.173 0.000 2.436 86 L HA 0.484 4.824 4.340 0.001 0.000 0.268 86 L C -1.272 175.592 176.870 -0.010 0.000 0.974 86 L CA -0.476 54.394 54.840 0.050 0.000 0.826 86 L CB 2.068 44.124 42.059 -0.005 0.000 1.291 86 L HN 0.512 nan 8.230 nan 0.000 0.406 87 I N 5.446 126.008 120.570 -0.014 0.000 2.307 87 I HA 0.340 4.511 4.170 0.001 0.000 0.287 87 I C -0.509 175.581 176.117 -0.045 0.000 1.054 87 I CA -0.429 60.848 61.300 -0.040 0.000 1.218 87 I CB 0.706 38.690 38.000 -0.027 0.000 1.398 87 I HN 0.370 nan 8.210 nan 0.000 0.475 88 L N 3.130 124.305 121.223 -0.080 0.000 2.341 88 L HA 0.713 5.054 4.340 0.001 0.000 0.267 88 L C 0.182 177.024 176.870 -0.048 0.000 1.009 88 L CA -0.743 54.062 54.840 -0.059 0.000 0.819 88 L CB 1.730 43.735 42.059 -0.091 0.000 1.323 88 L HN 0.387 nan 8.230 nan 0.000 0.425 89 S N 0.850 116.541 115.700 -0.015 0.000 2.576 89 S HA 0.429 4.899 4.470 0.001 0.000 0.276 89 S C 1.375 175.970 174.600 -0.009 0.000 1.339 89 S CA 0.087 58.282 58.200 -0.009 0.000 1.039 89 S CB 1.329 64.533 63.200 0.007 0.000 0.902 89 S HN 0.976 nan 8.310 nan 0.000 0.516 90 A N 4.785 127.597 122.820 -0.014 0.000 1.986 90 A HA -0.131 4.189 4.320 0.001 0.000 0.220 90 A C 2.209 179.798 177.584 0.010 0.000 1.171 90 A CA 1.602 53.633 52.037 -0.010 0.000 0.640 90 A CB -0.662 18.329 19.000 -0.016 0.000 0.811 90 A HN 0.968 nan 8.150 nan 0.000 0.451 91 R N -0.373 120.135 120.500 0.013 0.000 2.249 91 R HA -0.130 4.211 4.340 0.001 0.000 0.230 91 R C 0.872 177.199 176.300 0.045 0.000 1.121 91 R CA 1.285 57.398 56.100 0.022 0.000 0.997 91 R CB -0.246 30.062 30.300 0.014 0.000 0.867 91 R HN 0.542 nan 8.270 nan 0.000 0.465 92 D N -0.142 120.295 120.400 0.062 0.000 2.271 92 D HA -0.010 4.630 4.640 0.001 0.000 0.206 92 D C 0.203 176.591 176.300 0.148 0.000 0.967 92 D CA 0.527 54.597 54.000 0.115 0.000 0.867 92 D CB 0.326 41.202 40.800 0.126 0.000 0.960 92 D HN -0.071 nan 8.370 nan 0.000 0.509 93 V N 2.807 122.783 119.914 0.103 0.000 2.439 93 V HA 0.042 4.162 4.120 0.001 0.000 0.271 93 V C 1.593 177.745 176.094 0.097 0.000 1.040 93 V CA 0.102 62.477 62.300 0.126 0.000 1.002 93 V CB 1.013 32.878 31.823 0.070 0.000 1.000 93 V HN 0.018 nan 8.190 nan 0.000 0.477 94 L N 3.897 125.184 121.223 0.108 0.000 2.298 94 L HA 0.555 4.895 4.340 0.001 0.000 0.209 94 L C 0.939 177.839 176.870 0.051 0.000 1.084 94 L CA 0.862 55.744 54.840 0.069 0.000 0.816 94 L CB -0.128 41.969 42.059 0.064 0.000 0.967 94 L HN 0.733 nan 8.230 nan 0.000 0.460 95 A N -0.166 122.687 122.820 0.056 0.000 2.586 95 A HA 0.635 4.956 4.320 0.001 0.000 0.290 95 A C -1.274 176.338 177.584 0.047 0.000 1.086 95 A CA -0.438 51.623 52.037 0.040 0.000 0.665 95 A CB 1.392 20.408 19.000 0.028 0.000 1.279 95 A HN -0.112 nan 8.150 nan 0.000 0.423 96 V N -0.687 119.248 119.914 0.035 0.000 2.715 96 V HA 0.930 5.051 4.120 0.001 0.000 0.310 96 V C 0.206 176.316 176.094 0.026 0.000 1.054 96 V CA -0.236 62.086 62.300 0.036 0.000 0.928 96 V CB 0.825 32.665 31.823 0.029 0.000 1.007 96 V HN 1.893 nan 8.190 nan 0.000 0.437 97 V N 0.000 119.929 119.914 0.025 0.000 2.409 97 V HA 0.000 4.120 4.120 0.001 0.000 0.244 97 V CA 0.000 62.310 62.300 0.017 0.000 1.235 97 V CB 0.000 31.832 31.823 0.014 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556