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 1gtn_1_K DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.734 174.600 0.224 0.000 0.000 7 S CA 0.000 58.295 58.200 0.158 0.000 0.000 7 S CB 0.000 63.302 63.200 0.170 0.000 0.000 8 D N 1.770 122.305 120.400 0.225 0.000 2.362 8 D HA 0.542 5.182 4.640 0.000 0.000 0.238 8 D C -0.101 176.376 176.300 0.296 0.000 1.212 8 D CA 0.660 54.784 54.000 0.207 0.000 0.902 8 D CB 0.391 41.279 40.800 0.148 0.000 1.180 8 D HN 0.372 nan 8.370 nan 0.000 0.445 9 F N -1.644 118.331 119.950 0.042 0.000 2.685 9 F HA 0.598 5.125 4.527 -0.000 0.000 0.315 9 F C -1.025 174.726 175.800 -0.082 0.000 1.126 9 F CA -1.257 56.703 58.000 -0.067 0.000 0.950 9 F CB 1.015 39.986 39.000 -0.048 0.000 1.360 9 F HN 0.101 nan 8.300 nan 0.000 0.469 10 V N -0.097 119.798 119.914 -0.032 0.000 2.709 10 V HA 0.835 4.955 4.120 0.000 0.000 0.308 10 V C -1.399 174.753 176.094 0.097 0.000 1.062 10 V CA -0.954 61.291 62.300 -0.093 0.000 0.901 10 V CB 1.209 32.946 31.823 -0.143 0.000 1.003 10 V HN 0.877 nan 8.190 nan 0.000 0.425 11 V N 5.805 125.772 119.914 0.088 0.000 2.439 11 V HA 0.563 4.683 4.120 0.000 0.000 0.282 11 V C -0.208 175.923 176.094 0.063 0.000 1.039 11 V CA -0.151 62.221 62.300 0.120 0.000 0.913 11 V CB 1.232 33.147 31.823 0.154 0.000 0.983 11 V HN 0.810 nan 8.190 nan 0.000 0.460 12 I N 4.979 125.580 120.570 0.053 0.000 2.439 12 I HA 0.412 4.582 4.170 0.000 0.000 0.283 12 I C -0.110 176.039 176.117 0.053 0.000 1.023 12 I CA -0.257 61.068 61.300 0.042 0.000 1.100 12 I CB 1.568 39.570 38.000 0.005 0.000 1.238 12 I HN 0.439 nan 8.210 nan 0.000 0.445 13 K N 5.229 125.682 120.400 0.090 0.000 2.234 13 K HA 0.713 5.034 4.320 0.000 0.000 0.277 13 K C -0.172 176.462 176.600 0.058 0.000 1.038 13 K CA -0.552 55.776 56.287 0.070 0.000 0.888 13 K CB 1.142 33.690 32.500 0.080 0.000 1.091 13 K HN 0.743 nan 8.250 nan 0.000 0.467 14 A N 5.481 128.316 122.820 0.026 0.000 2.491 14 A HA 0.126 4.446 4.320 0.000 0.000 0.261 14 A C 0.762 178.356 177.584 0.016 0.000 1.101 14 A CA -0.096 51.950 52.037 0.015 0.000 0.772 14 A CB -0.026 18.975 19.000 0.000 0.000 1.043 14 A HN 0.948 nan 8.150 nan 0.000 0.501 15 L N 1.522 122.759 121.223 0.023 0.000 2.592 15 L HA 0.174 4.514 4.340 0.000 0.000 0.227 15 L C 0.896 177.771 176.870 0.007 0.000 1.127 15 L CA 0.517 55.368 54.840 0.018 0.000 0.884 15 L CB -0.406 41.675 42.059 0.037 0.000 1.065 15 L HN 0.989 nan 8.230 nan 0.000 0.457 16 E N -2.444 117.758 120.200 0.003 0.000 2.429 16 E HA 0.222 4.572 4.350 0.000 0.000 0.280 16 E C -1.531 175.066 176.600 -0.005 0.000 1.068 16 E CA -0.961 55.439 56.400 -0.001 0.000 0.837 16 E CB 0.887 30.587 29.700 0.000 0.000 1.357 16 E HN -0.248 nan 8.360 nan 0.000 0.455 17 D N -0.145 120.251 120.400 -0.006 0.000 2.368 17 D HA 0.350 4.990 4.640 0.000 0.000 0.240 17 D C 0.915 177.207 176.300 -0.013 0.000 1.169 17 D CA 1.706 55.701 54.000 -0.009 0.000 0.906 17 D CB 0.914 41.709 40.800 -0.008 0.000 1.187 17 D HN 0.859 nan 8.370 nan 0.000 0.435 18 G N 0.038 108.827 108.800 -0.017 0.000 2.176 18 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 18 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 18 G C 0.270 175.151 174.900 -0.032 0.000 1.024 18 G CA 0.167 45.253 45.100 -0.024 0.000 0.755 18 G HN 0.428 nan 8.290 nan 0.000 0.507 19 V N 0.811 120.706 119.914 -0.032 0.000 2.775 19 V HA 0.310 4.430 4.120 0.000 0.000 0.299 19 V C 0.557 176.613 176.094 -0.064 0.000 1.062 19 V CA -0.449 61.827 62.300 -0.041 0.000 1.063 19 V CB 1.401 33.206 31.823 -0.029 0.000 0.994 19 V HN 0.422 nan 8.190 nan 0.000 0.483 20 N N 2.520 121.168 118.700 -0.086 0.000 2.372 20 N HA 0.416 5.156 4.740 0.000 0.000 0.285 20 N C -1.145 174.273 175.510 -0.153 0.000 1.008 20 N CA -0.369 52.601 53.050 -0.133 0.000 0.880 20 N CB 2.285 40.676 38.487 -0.160 0.000 1.239 20 N HN 0.341 nan 8.380 nan 0.000 0.484 21 V N 4.355 124.166 119.914 -0.172 0.000 2.311 21 V HA 0.400 4.520 4.120 0.000 0.000 0.275 21 V C 0.377 176.317 176.094 -0.258 0.000 1.022 21 V CA -0.546 61.649 62.300 -0.175 0.000 0.830 21 V CB 0.462 32.211 31.823 -0.124 0.000 1.012 21 V HN 0.486 nan 8.190 nan 0.000 0.452 22 I N 3.930 124.320 120.570 -0.301 0.000 2.353 22 I HA 0.549 4.719 4.170 0.000 0.000 0.293 22 I C 0.955 176.899 176.117 -0.289 0.000 0.992 22 I CA -0.272 60.776 61.300 -0.419 0.000 1.268 22 I CB 1.539 39.117 38.000 -0.703 0.000 1.387 22 I HN 0.631 nan 8.210 nan 0.000 0.478 23 G N 6.557 115.178 108.800 -0.298 0.000 2.322 23 G HA2 0.583 4.543 3.960 0.000 0.000 0.309 23 G HA3 0.583 4.543 3.960 0.000 0.000 0.309 23 G C -0.823 174.073 174.900 -0.007 0.000 1.121 23 G CA -0.388 44.620 45.100 -0.154 0.000 0.886 23 G HN 0.273 nan 8.290 nan 0.000 0.447 24 L N 1.968 123.320 121.223 0.215 0.000 2.325 24 L HA 0.420 4.760 4.340 0.000 0.000 0.279 24 L C 1.313 178.413 176.870 0.383 0.000 1.054 24 L CA -0.466 54.575 54.840 0.335 0.000 0.804 24 L CB 1.690 43.915 42.059 0.277 0.000 1.200 24 L HN 0.663 nan 8.230 nan 0.000 0.436 25 T N 0.605 115.377 114.554 0.363 0.000 2.930 25 T HA 0.261 4.611 4.350 0.000 0.000 0.306 25 T C 0.313 175.089 174.700 0.128 0.000 1.045 25 T CA -0.643 61.586 62.100 0.215 0.000 1.134 25 T CB 0.489 69.442 68.868 0.142 0.000 0.961 25 T HN 0.565 nan 8.240 nan 0.000 0.545 26 R N 1.538 122.081 120.500 0.073 0.000 2.490 26 R HA 0.547 4.887 4.340 0.000 0.000 0.280 26 R C 0.677 176.976 176.300 -0.002 0.000 1.077 26 R CA 0.819 56.937 56.100 0.030 0.000 1.065 26 R CB -0.126 30.172 30.300 -0.004 0.000 1.003 26 R HN 1.192 nan 8.270 nan 0.000 0.470 27 G N 1.004 109.804 108.800 -0.000 0.000 2.316 27 G HA2 0.003 3.963 3.960 0.000 0.000 0.349 27 G HA3 0.003 3.963 3.960 0.000 0.000 0.349 27 G C 0.050 174.951 174.900 0.002 0.000 1.274 27 G CA -0.200 44.895 45.100 -0.009 0.000 1.018 27 G HN 0.678 nan 8.290 nan 0.000 0.486 28 A N -0.917 121.902 122.820 -0.001 0.000 1.972 28 A HA 0.214 4.534 4.320 0.000 0.000 0.219 28 A C 0.914 178.503 177.584 0.007 0.000 1.169 28 A CA 2.345 54.383 52.037 0.002 0.000 0.635 28 A CB -0.361 18.638 19.000 -0.001 0.000 0.810 28 A HN 0.615 nan 8.150 nan 0.000 0.446 29 D N -0.304 120.104 120.400 0.012 0.000 2.193 29 D HA 0.481 5.121 4.640 0.000 0.000 0.249 29 D C -0.748 175.571 176.300 0.032 0.000 1.034 29 D CA 0.276 54.286 54.000 0.016 0.000 0.902 29 D CB 1.419 42.229 40.800 0.015 0.000 1.182 29 D HN 0.059 nan 8.370 nan 0.000 0.436 30 T N 1.446 116.018 114.554 0.030 0.000 2.815 30 T HA 0.626 4.976 4.350 0.000 0.000 0.289 30 T C 0.165 174.884 174.700 0.032 0.000 1.000 30 T CA -0.957 61.175 62.100 0.053 0.000 0.958 30 T CB 1.406 70.304 68.868 0.050 0.000 0.944 30 T HN 0.453 nan 8.240 nan 0.000 0.442 31 R N 0.885 121.434 120.500 0.082 0.000 2.795 31 R HA 0.717 5.057 4.340 0.000 0.000 0.268 31 R C -1.583 174.861 176.300 0.240 0.000 1.041 31 R CA -1.062 55.057 56.100 0.031 0.000 0.927 31 R CB 0.746 31.057 30.300 0.017 0.000 1.235 31 R HN 0.212 nan 8.270 nan 0.000 0.463 32 F N 1.909 121.901 119.950 0.070 0.000 2.427 32 F HA 0.262 4.788 4.527 -0.000 0.000 0.352 32 F C 1.244 177.099 175.800 0.091 0.000 1.100 32 F CA -0.575 57.449 58.000 0.039 0.000 1.191 32 F CB 0.910 39.906 39.000 -0.007 0.000 1.128 32 F HN 0.843 nan 8.300 nan 0.000 0.533 33 H N -0.985 118.235 119.070 0.249 0.000 2.927 33 H HA 0.228 4.784 4.556 -0.000 0.000 0.255 33 H C -0.163 175.292 175.328 0.212 0.000 0.974 33 H CA 0.224 56.386 56.048 0.190 0.000 1.199 33 H CB 0.502 30.361 29.762 0.162 0.000 1.447 33 H HN 0.567 nan 8.280 nan 0.000 0.467 34 H N -0.060 118.748 119.070 -0.436 0.000 3.029 34 H HA 0.415 4.971 4.556 -0.000 0.000 0.358 34 H C -1.540 173.636 175.328 -0.254 0.000 1.129 34 H CA -0.687 55.216 56.048 -0.242 0.000 1.230 34 H CB 2.330 32.000 29.762 -0.153 0.000 1.827 34 H HN 0.174 nan 8.280 nan 0.000 0.530 35 S N 3.467 118.719 115.700 -0.746 0.000 2.461 35 S HA 0.088 4.558 4.470 0.000 0.000 0.322 35 S C -0.358 173.772 174.600 -0.785 0.000 1.063 35 S CA -0.540 57.269 58.200 -0.652 0.000 1.120 35 S CB 0.551 63.549 63.200 -0.337 0.000 0.968 35 S HN 0.588 nan 8.310 nan 0.000 0.467 36 E N 3.416 123.228 120.200 -0.647 0.000 2.152 36 E HA 0.186 4.536 4.350 0.000 0.000 0.285 36 E C -0.260 176.242 176.600 -0.163 0.000 1.043 36 E CA -0.354 55.877 56.400 -0.282 0.000 0.839 36 E CB 0.499 30.164 29.700 -0.058 0.000 1.069 36 E HN 0.423 nan 8.360 nan 0.000 0.399 37 K N 5.453 125.791 120.400 -0.103 0.000 2.258 37 K HA 0.265 4.585 4.320 0.000 0.000 0.284 37 K C -0.859 175.715 176.600 -0.043 0.000 1.051 37 K CA -0.397 55.847 56.287 -0.072 0.000 0.923 37 K CB 0.414 32.883 32.500 -0.051 0.000 1.046 37 K HN 0.548 nan 8.250 nan 0.000 0.474 38 L N 3.824 125.023 121.223 -0.041 0.000 2.329 38 L HA 0.360 4.700 4.340 0.000 0.000 0.279 38 L C -0.345 176.514 176.870 -0.019 0.000 1.014 38 L CA -1.113 53.713 54.840 -0.025 0.000 0.814 38 L CB 1.705 43.751 42.059 -0.021 0.000 1.257 38 L HN 0.690 nan 8.230 nan 0.000 0.424 39 D N 1.498 121.890 120.400 -0.013 0.000 2.277 39 D HA 0.138 4.778 4.640 0.000 0.000 0.250 39 D C -0.082 176.213 176.300 -0.009 0.000 1.032 39 D CA -0.567 53.426 54.000 -0.011 0.000 0.947 39 D CB 1.462 42.256 40.800 -0.009 0.000 1.159 39 D HN 0.281 nan 8.370 nan 0.000 0.460 40 K N 0.197 120.592 120.400 -0.008 0.000 2.440 40 K HA 0.132 4.452 4.320 0.000 0.000 0.275 40 K C 0.926 177.520 176.600 -0.009 0.000 1.082 40 K CA 1.011 57.293 56.287 -0.007 0.000 1.135 40 K CB -0.367 32.129 32.500 -0.007 0.000 0.864 40 K HN 0.603 nan 8.250 nan 0.000 0.479 41 G N 2.966 111.761 108.800 -0.009 0.000 2.254 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 41 G C -0.359 174.536 174.900 -0.009 0.000 1.003 41 G CA 0.031 45.123 45.100 -0.012 0.000 0.622 41 G HN 0.660 nan 8.290 nan 0.000 0.507 42 E N 0.351 120.547 120.200 -0.006 0.000 2.373 42 E HA 0.466 4.816 4.350 0.000 0.000 0.267 42 E C -0.113 176.488 176.600 0.001 0.000 1.032 42 E CA -0.126 56.272 56.400 -0.004 0.000 0.889 42 E CB 1.945 31.641 29.700 -0.005 0.000 0.984 42 E HN 0.154 nan 8.360 nan 0.000 0.425 43 V N 3.828 123.744 119.914 0.004 0.000 2.513 43 V HA 0.320 4.440 4.120 0.000 0.000 0.299 43 V C -0.637 175.462 176.094 0.010 0.000 1.035 43 V CA -0.800 61.508 62.300 0.013 0.000 0.889 43 V CB 1.525 33.358 31.823 0.016 0.000 0.988 43 V HN 0.425 nan 8.190 nan 0.000 0.440 44 L N 5.927 127.158 121.223 0.014 0.000 2.341 44 L HA 0.692 5.032 4.340 0.000 0.000 0.278 44 L C -0.799 176.085 176.870 0.023 0.000 1.005 44 L CA 0.027 54.872 54.840 0.009 0.000 0.818 44 L CB 1.616 43.674 42.059 -0.001 0.000 1.259 44 L HN 0.555 nan 8.230 nan 0.000 0.418 45 I N 5.092 125.670 120.570 0.014 0.000 2.355 45 I HA 0.727 4.896 4.170 0.000 0.000 0.288 45 I C -0.287 175.840 176.117 0.016 0.000 0.999 45 I CA -0.179 61.144 61.300 0.038 0.000 1.163 45 I CB 1.625 39.605 38.000 -0.033 0.000 1.316 45 I HN 0.728 nan 8.210 nan 0.000 0.454 46 A N 6.005 128.857 122.820 0.052 0.000 2.374 46 A HA 0.687 5.007 4.320 0.000 0.000 0.305 46 A C -0.781 176.796 177.584 -0.010 0.000 1.053 46 A CA -0.587 51.448 52.037 -0.004 0.000 0.726 46 A CB 1.334 20.307 19.000 -0.046 0.000 1.229 46 A HN 0.658 nan 8.150 nan 0.000 0.431 47 Q N 0.383 120.180 119.800 -0.006 0.000 2.212 47 Q HA 0.546 4.886 4.340 0.000 0.000 0.238 47 Q C -1.275 174.671 176.000 -0.089 0.000 0.955 47 Q CA -0.425 55.391 55.803 0.022 0.000 0.906 47 Q CB 1.246 30.036 28.738 0.088 0.000 1.215 47 Q HN 0.656 nan 8.270 nan 0.000 0.478 48 F N 0.764 120.777 119.950 0.106 0.000 2.412 48 F HA 0.275 4.802 4.527 0.000 0.000 0.348 48 F C 0.857 176.708 175.800 0.084 0.000 1.102 48 F CA 0.058 58.109 58.000 0.085 0.000 1.196 48 F CB 1.217 40.253 39.000 0.059 0.000 1.144 48 F HN 0.452 nan 8.300 nan 0.000 0.541 49 T N -1.719 113.002 114.554 0.278 0.000 2.778 49 T HA 0.258 4.608 4.350 0.000 0.000 0.293 49 T C 0.771 175.554 174.700 0.138 0.000 1.144 49 T CA -0.763 61.448 62.100 0.184 0.000 1.010 49 T CB 1.413 70.385 68.868 0.173 0.000 1.325 49 T HN 0.652 nan 8.240 nan 0.000 0.515 50 E N -0.211 120.046 120.200 0.095 0.000 2.147 50 E HA -0.300 4.050 4.350 0.000 0.000 0.199 50 E C 1.255 177.759 176.600 -0.160 0.000 1.005 50 E CA 1.962 58.342 56.400 -0.033 0.000 0.810 50 E CB -0.198 29.465 29.700 -0.063 0.000 0.736 50 E HN 0.762 nan 8.360 nan 0.000 0.460 51 H N -1.512 117.559 119.070 0.002 0.000 2.547 51 H HA 0.201 4.757 4.556 0.000 0.000 0.272 51 H C -0.182 175.130 175.328 -0.027 0.000 0.971 51 H CA 0.956 56.957 56.048 -0.078 0.000 1.245 51 H CB 0.879 30.525 29.762 -0.194 0.000 1.440 51 H HN -0.101 nan 8.280 nan 0.000 0.540 52 T N -0.146 114.538 114.554 0.216 0.000 2.815 52 T HA 0.249 4.599 4.350 0.000 0.000 0.289 52 T C 0.453 175.353 174.700 0.333 0.000 1.000 52 T CA -0.438 61.850 62.100 0.315 0.000 0.958 52 T CB 1.344 70.424 68.868 0.353 0.000 0.944 52 T HN 0.287 nan 8.240 nan 0.000 0.442 53 S N 1.011 116.888 115.700 0.295 0.000 2.629 53 S HA 0.662 5.132 4.470 0.000 0.000 0.236 53 S C 0.329 175.091 174.600 0.271 0.000 1.010 53 S CA -0.316 58.034 58.200 0.251 0.000 0.981 53 S CB 0.442 63.686 63.200 0.074 0.000 0.919 53 S HN 0.889 nan 8.310 nan 0.000 0.514 54 A N 0.796 123.849 122.820 0.388 0.000 2.566 54 A HA 0.764 5.084 4.320 0.000 0.000 0.297 54 A C -1.448 176.303 177.584 0.279 0.000 1.059 54 A CA -0.662 51.601 52.037 0.377 0.000 0.691 54 A CB 1.009 20.135 19.000 0.210 0.000 1.282 54 A HN 0.399 nan 8.150 nan 0.000 0.401 55 I N 1.509 122.208 120.570 0.215 0.000 2.466 55 I HA 0.422 4.592 4.170 0.000 0.000 0.289 55 I C -0.164 175.961 176.117 0.014 0.000 1.026 55 I CA -0.420 60.903 61.300 0.038 0.000 1.078 55 I CB 2.199 40.148 38.000 -0.086 0.000 1.249 55 I HN 0.691 nan 8.210 nan 0.000 0.429 56 K N 5.726 126.092 120.400 -0.057 0.000 2.182 56 K HA 0.714 5.034 4.320 0.000 0.000 0.262 56 K C -1.501 175.030 176.600 -0.114 0.000 0.957 56 K CA -0.536 55.708 56.287 -0.072 0.000 0.842 56 K CB 1.817 34.252 32.500 -0.108 0.000 1.099 56 K HN 0.377 nan 8.250 nan 0.000 0.438 57 V N 4.687 124.555 119.914 -0.075 0.000 2.448 57 V HA 0.441 4.561 4.120 0.000 0.000 0.295 57 V C -0.410 175.645 176.094 -0.065 0.000 1.025 57 V CA -0.821 61.432 62.300 -0.078 0.000 0.859 57 V CB 1.440 33.231 31.823 -0.054 0.000 0.988 57 V HN 0.749 nan 8.190 nan 0.000 0.431 58 R N 2.889 123.342 120.500 -0.077 0.000 2.437 58 R HA 0.711 5.051 4.340 0.000 0.000 0.310 58 R C 0.099 176.373 176.300 -0.044 0.000 0.955 58 R CA 0.518 56.584 56.100 -0.057 0.000 0.851 58 R CB 1.678 31.934 30.300 -0.073 0.000 1.161 58 R HN 1.153 nan 8.270 nan 0.000 0.446 59 G N 2.464 111.248 108.800 -0.026 0.000 2.541 59 G HA2 -0.183 3.776 3.960 0.000 0.000 0.686 59 G HA3 -0.183 3.776 3.960 0.000 0.000 0.686 59 G C -1.354 173.542 174.900 -0.007 0.000 1.286 59 G CA -0.914 44.176 45.100 -0.017 0.000 0.894 59 G HN 0.567 nan 8.290 nan 0.000 0.575 60 K N 0.341 120.741 120.400 0.001 0.000 2.378 60 K HA 0.583 4.903 4.320 0.000 0.000 0.288 60 K C 0.374 176.988 176.600 0.024 0.000 1.057 60 K CA 0.588 56.883 56.287 0.014 0.000 0.971 60 K CB 0.049 32.558 32.500 0.016 0.000 0.975 60 K HN 1.522 nan 8.250 nan 0.000 0.475 61 A N 4.171 127.012 122.820 0.036 0.000 2.606 61 A HA 0.333 4.653 4.320 0.000 0.000 0.293 61 A C -2.194 175.451 177.584 0.101 0.000 1.082 61 A CA -0.733 51.342 52.037 0.063 0.000 0.685 61 A CB 0.762 19.782 19.000 0.034 0.000 1.284 61 A HN 0.686 nan 8.150 nan 0.000 0.408 62 Y N 0.958 121.253 120.300 -0.008 0.000 2.335 62 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 62 Y C -0.601 175.296 175.900 -0.005 0.000 0.987 62 Y CA -0.389 57.709 58.100 -0.004 0.000 1.140 62 Y CB 0.909 39.368 38.460 -0.001 0.000 1.173 62 Y HN 0.510 nan 8.280 nan 0.000 0.486 63 I N 6.195 126.643 120.570 -0.203 0.000 2.436 63 I HA 0.360 4.530 4.170 0.000 0.000 0.289 63 I C -1.048 174.961 176.117 -0.181 0.000 1.010 63 I CA -0.741 60.486 61.300 -0.121 0.000 1.098 63 I CB 1.882 39.826 38.000 -0.093 0.000 1.266 63 I HN 0.506 nan 8.210 nan 0.000 0.434 64 Q N 4.570 124.324 119.800 -0.077 0.000 2.337 64 Q HA 0.696 5.036 4.340 0.000 0.000 0.266 64 Q C -0.454 175.477 176.000 -0.116 0.000 1.023 64 Q CA -0.849 54.906 55.803 -0.081 0.000 0.829 64 Q CB 2.765 31.503 28.738 -0.000 0.000 1.306 64 Q HN 0.771 nan 8.270 nan 0.000 0.449 65 T N -2.505 111.958 114.554 -0.153 0.000 2.778 65 T HA 0.368 4.718 4.350 0.000 0.000 0.293 65 T C 0.482 175.029 174.700 -0.255 0.000 1.144 65 T CA -0.918 61.035 62.100 -0.245 0.000 1.010 65 T CB 1.531 70.278 68.868 -0.203 0.000 1.325 65 T HN 0.670 nan 8.240 nan 0.000 0.515 66 R N -0.557 119.727 120.500 -0.360 0.000 2.200 66 R HA -0.124 4.216 4.340 0.000 0.000 0.234 66 R C 1.452 177.650 176.300 -0.169 0.000 1.127 66 R CA 1.593 57.520 56.100 -0.289 0.000 0.989 66 R CB -0.392 29.712 30.300 -0.328 0.000 0.869 66 R HN 0.668 nan 8.270 nan 0.000 0.459 67 H N -1.413 117.621 119.070 -0.061 0.000 2.548 67 H HA 0.300 4.856 4.556 -0.000 0.000 0.265 67 H C 1.059 176.359 175.328 -0.046 0.000 0.969 67 H CA 0.874 56.895 56.048 -0.045 0.000 1.155 67 H CB 0.616 30.357 29.762 -0.036 0.000 1.394 67 H HN 0.455 nan 8.280 nan 0.000 0.570 68 G N -0.328 108.481 108.800 0.016 0.000 2.298 68 G HA2 -0.085 3.875 3.960 0.000 0.000 0.309 68 G HA3 -0.085 3.875 3.960 0.000 0.000 0.309 68 G C -1.305 173.555 174.900 -0.066 0.000 1.279 68 G CA -0.429 44.662 45.100 -0.014 0.000 1.042 68 G HN 0.101 nan 8.290 nan 0.000 0.480 69 V N 0.465 120.321 119.914 -0.097 0.000 2.498 69 V HA 0.692 4.812 4.120 0.000 0.000 0.279 69 V C 0.410 176.386 176.094 -0.197 0.000 1.048 69 V CA -0.096 62.073 62.300 -0.218 0.000 0.967 69 V CB 1.139 32.800 31.823 -0.270 0.000 0.988 69 V HN 0.898 nan 8.190 nan 0.000 0.473 70 I N 3.051 123.479 120.570 -0.236 0.000 2.865 70 I HA 0.533 4.703 4.170 0.000 0.000 0.302 70 I C -0.539 175.456 176.117 -0.203 0.000 1.140 70 I CA -0.185 61.017 61.300 -0.163 0.000 1.021 70 I CB 2.463 40.411 38.000 -0.086 0.000 1.233 70 I HN 0.695 nan 8.210 nan 0.000 0.427 71 E N 4.134 124.258 120.200 -0.127 0.000 2.176 71 E HA 0.443 4.793 4.350 0.000 0.000 0.267 71 E C -1.046 175.533 176.600 -0.036 0.000 0.893 71 E CA -0.688 55.663 56.400 -0.083 0.000 0.761 71 E CB 1.624 31.300 29.700 -0.039 0.000 1.133 71 E HN 0.629 nan 8.360 nan 0.000 0.409 72 S N 2.495 118.182 115.700 -0.021 0.000 2.610 72 S HA 0.468 4.938 4.470 0.000 0.000 0.273 72 S C -0.055 174.546 174.600 0.002 0.000 1.274 72 S CA -0.835 57.359 58.200 -0.011 0.000 1.023 72 S CB 1.644 64.835 63.200 -0.014 0.000 0.962 72 S HN 0.443 nan 8.310 nan 0.000 0.523 73 E N -0.429 119.772 120.200 0.001 0.000 2.312 73 E HA 0.630 4.980 4.350 0.000 0.000 0.267 73 E C 0.156 176.758 176.600 0.002 0.000 0.894 73 E CA -0.683 55.720 56.400 0.005 0.000 0.773 73 E CB 1.941 31.645 29.700 0.006 0.000 1.241 73 E HN 0.829 nan 8.360 nan 0.000 0.432 74 G N 1.395 110.197 108.800 0.003 0.000 2.522 74 G HA2 0.299 4.259 3.960 0.000 0.000 0.304 74 G HA3 0.299 4.259 3.960 0.000 0.000 0.304 74 G C -0.322 174.580 174.900 0.003 0.000 1.210 74 G CA -0.487 44.613 45.100 0.001 0.000 0.960 74 G HN 0.284 nan 8.290 nan 0.000 0.497 75 K N 0.000 120.401 120.400 0.002 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.289 56.287 0.004 0.000 0.838 75 K CB 0.000 32.502 32.500 0.004 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543