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 3kma_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.447 176.300 0.245 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 F N 2.363 122.465 119.950 0.254 0.000 2.858 2 F HA 0.827 5.353 4.527 -0.001 0.000 0.319 2 F C -1.608 174.354 175.800 0.271 0.000 1.166 2 F CA -0.755 57.426 58.000 0.302 0.000 0.899 2 F CB 0.601 39.680 39.000 0.130 0.000 1.332 2 F HN 0.664 nan 8.300 nan 0.000 0.461 3 N N -1.572 117.436 118.700 0.513 0.000 3.479 3 N HA 0.317 5.057 4.740 -0.001 0.000 0.336 3 N C -0.443 175.242 175.510 0.291 0.000 1.623 3 N CA -0.423 52.834 53.050 0.346 0.000 0.759 3 N CB 0.077 38.684 38.487 0.199 0.000 2.016 3 N HN 0.548 nan 8.380 nan 0.000 0.637 4 D N -0.868 119.630 120.400 0.164 0.000 2.350 4 D HA -0.046 4.594 4.640 -0.001 0.000 0.216 4 D C 0.985 177.308 176.300 0.037 0.000 0.968 4 D CA 0.864 54.918 54.000 0.090 0.000 0.894 4 D CB 0.383 41.219 40.800 0.059 0.000 0.909 4 D HN 0.628 nan 8.370 nan 0.000 0.520 5 R N -0.314 120.219 120.500 0.055 0.000 2.513 5 R HA 0.173 4.512 4.340 -0.001 0.000 0.245 5 R C 0.570 176.966 176.300 0.160 0.000 0.908 5 R CA -0.016 56.130 56.100 0.076 0.000 1.023 5 R CB 0.586 30.977 30.300 0.152 0.000 1.338 5 R HN 0.035 nan 8.270 nan 0.000 0.575 6 V N -1.194 118.737 119.914 0.027 0.000 3.007 6 V HA 0.703 4.823 4.120 -0.001 0.000 0.311 6 V C -0.843 175.240 176.094 -0.018 0.000 1.120 6 V CA -1.166 61.109 62.300 -0.042 0.000 0.980 6 V CB 2.403 34.054 31.823 -0.288 0.000 1.033 6 V HN 0.179 nan 8.190 nan 0.000 0.429 7 I N 1.918 122.541 120.570 0.087 0.000 2.722 7 I HA 0.693 4.863 4.170 -0.001 0.000 0.295 7 I C -1.215 175.063 176.117 0.269 0.000 1.161 7 I CA -0.924 60.512 61.300 0.227 0.000 1.032 7 I CB 2.352 40.440 38.000 0.146 0.000 1.244 7 I HN 0.643 nan 8.210 nan 0.000 0.421 8 V N 7.262 127.356 119.914 0.300 0.000 2.432 8 V HA 0.508 4.628 4.120 -0.001 0.000 0.275 8 V C -0.126 176.136 176.094 0.280 0.000 1.043 8 V CA -0.248 62.207 62.300 0.258 0.000 0.925 8 V CB 1.215 33.094 31.823 0.093 0.000 0.985 8 V HN 0.689 nan 8.190 nan 0.000 0.466 9 K N 2.338 122.995 120.400 0.428 0.000 2.522 9 K HA 0.680 5.000 4.320 -0.001 0.000 0.275 9 K C -0.409 176.460 176.600 0.448 0.000 1.006 9 K CA -1.046 55.438 56.287 0.329 0.000 0.890 9 K CB 1.455 33.906 32.500 -0.082 0.000 1.475 9 K HN 0.491 nan 8.250 nan 0.000 0.441 10 K N 0.863 121.379 120.400 0.193 0.000 2.451 10 K HA 0.127 4.447 4.320 -0.001 0.000 0.280 10 K C -0.028 176.670 176.600 0.163 0.000 1.020 10 K CA 0.114 56.417 56.287 0.026 0.000 1.008 10 K CB 0.822 33.271 32.500 -0.086 0.000 0.917 10 K HN 0.516 nan 8.250 nan 0.000 0.478 11 S N 2.841 118.654 115.700 0.188 0.000 2.475 11 S HA 0.550 5.020 4.470 -0.001 0.000 0.298 11 S C -1.844 172.838 174.600 0.136 0.000 1.119 11 S CA -1.580 56.781 58.200 0.269 0.000 1.085 11 S CB 1.500 64.828 63.200 0.214 0.000 1.028 11 S HN 0.485 nan 8.310 nan 0.000 0.489 12 P HA 0.017 nan 4.420 nan 0.000 0.222 12 P C 0.814 178.152 177.300 0.062 0.000 1.147 12 P CA 0.868 64.017 63.100 0.082 0.000 0.790 12 P CB 0.059 31.812 31.700 0.090 0.000 0.780 13 L N -2.426 118.838 121.223 0.068 0.000 2.610 13 L HA 0.210 4.549 4.340 -0.001 0.000 0.232 13 L C 0.843 177.740 176.870 0.044 0.000 1.149 13 L CA 0.240 55.111 54.840 0.051 0.000 0.872 13 L CB -0.995 41.087 42.059 0.040 0.000 0.992 13 L HN 0.064 nan 8.230 nan 0.000 0.447 14 G N -0.929 107.895 108.800 0.039 0.000 2.906 14 G HA2 0.277 4.237 3.960 -0.001 0.000 0.686 14 G HA3 0.277 4.237 3.960 -0.001 0.000 0.686 14 G C 0.150 175.061 174.900 0.018 0.000 1.170 14 G CA -0.615 44.497 45.100 0.021 0.000 0.775 14 G HN 0.523 nan 8.290 nan 0.000 0.630 15 G N 1.058 109.841 108.800 -0.027 0.000 2.566 15 G HA2 0.033 3.993 3.960 -0.001 0.000 0.280 15 G HA3 0.033 3.993 3.960 -0.001 0.000 0.280 15 G C 0.242 175.085 174.900 -0.095 0.000 1.225 15 G CA 0.857 45.917 45.100 -0.067 0.000 0.966 15 G HN 1.837 nan 8.290 nan 0.000 0.560 16 Y N 1.041 121.403 120.300 0.104 0.000 2.403 16 Y HA 0.588 5.137 4.550 -0.001 0.000 0.323 16 Y C 1.164 177.125 175.900 0.101 0.000 1.226 16 Y CA 0.473 58.643 58.100 0.116 0.000 1.235 16 Y CB 1.782 40.299 38.460 0.095 0.000 1.248 16 Y HN 1.009 nan 8.280 nan 0.000 0.489 17 G N -0.012 108.994 108.800 0.344 0.000 2.695 17 G HA2 0.556 4.516 3.960 -0.001 0.000 0.290 17 G HA3 0.556 4.516 3.960 -0.001 0.000 0.290 17 G C -2.153 172.753 174.900 0.010 0.000 1.410 17 G CA -0.796 44.351 45.100 0.078 0.000 0.844 17 G HN 0.421 nan 8.290 nan 0.000 0.478 18 V N 0.619 120.349 119.914 -0.307 0.000 2.394 18 V HA 0.593 4.713 4.120 -0.001 0.000 0.282 18 V C -0.871 174.996 176.094 -0.378 0.000 1.031 18 V CA -0.374 61.737 62.300 -0.313 0.000 0.881 18 V CB 0.700 32.036 31.823 -0.812 0.000 0.982 18 V HN 0.509 nan 8.190 nan 0.000 0.451 19 F N 2.155 122.087 119.950 -0.031 0.000 2.522 19 F HA 0.743 5.270 4.527 -0.000 0.000 0.324 19 F C 0.621 176.449 175.800 0.047 0.000 1.077 19 F CA -0.793 57.218 58.000 0.020 0.000 0.944 19 F CB 1.660 40.678 39.000 0.031 0.000 1.175 19 F HN 0.535 nan 8.300 nan 0.000 0.468 20 A N 2.910 125.891 122.820 0.268 0.000 2.450 20 A HA 0.380 4.700 4.320 -0.001 0.000 0.255 20 A C 0.894 178.609 177.584 0.219 0.000 1.096 20 A CA -0.350 51.880 52.037 0.322 0.000 0.778 20 A CB 0.331 19.568 19.000 0.395 0.000 1.031 20 A HN 0.982 nan 8.150 nan 0.000 0.494 21 R N 0.870 121.466 120.500 0.160 0.000 2.265 21 R HA 0.088 4.428 4.340 -0.001 0.000 0.194 21 R C 0.447 176.735 176.300 -0.021 0.000 0.931 21 R CA 0.860 56.984 56.100 0.039 0.000 1.032 21 R CB 0.144 30.442 30.300 -0.003 0.000 0.980 21 R HN 0.859 nan 8.270 nan 0.000 0.497 22 K N 0.132 120.491 120.400 -0.069 0.000 2.439 22 K HA 0.345 4.664 4.320 -0.001 0.000 0.260 22 K C -0.715 175.736 176.600 -0.248 0.000 1.032 22 K CA -0.849 55.320 56.287 -0.195 0.000 0.882 22 K CB 1.559 33.871 32.500 -0.314 0.000 1.420 22 K HN -0.125 nan 8.250 nan 0.000 0.455 23 S N 0.152 115.715 115.700 -0.228 0.000 2.584 23 S HA 0.470 4.939 4.470 -0.001 0.000 0.273 23 S C -0.667 173.752 174.600 -0.300 0.000 1.311 23 S CA -0.600 57.522 58.200 -0.130 0.000 1.034 23 S CB -0.212 62.951 63.200 -0.061 0.000 0.939 23 S HN 0.385 nan 8.310 nan 0.000 0.513 24 F N 0.027 119.985 119.950 0.014 0.000 2.520 24 F HA 0.630 5.157 4.527 -0.000 0.000 0.322 24 F C 0.809 176.618 175.800 0.016 0.000 1.103 24 F CA -0.343 57.666 58.000 0.015 0.000 0.926 24 F CB 1.386 40.396 39.000 0.016 0.000 1.154 24 F HN 0.874 nan 8.300 nan 0.000 0.453 25 E N 2.149 122.466 120.200 0.196 0.000 2.314 25 E HA 0.316 4.666 4.350 -0.001 0.000 0.262 25 E C -0.430 176.246 176.600 0.126 0.000 1.093 25 E CA -1.052 55.419 56.400 0.119 0.000 0.908 25 E CB 0.636 30.382 29.700 0.076 0.000 1.091 25 E HN 0.645 nan 8.360 nan 0.000 0.425 26 K N -0.191 120.254 120.400 0.075 0.000 2.412 26 K HA 0.314 4.634 4.320 -0.001 0.000 0.281 26 K C 1.050 177.679 176.600 0.047 0.000 1.027 26 K CA 1.148 57.466 56.287 0.052 0.000 0.989 26 K CB -0.080 32.435 32.500 0.025 0.000 0.935 26 K HN 1.205 nan 8.250 nan 0.000 0.475 27 G N 2.522 111.349 108.800 0.044 0.000 2.179 27 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 27 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 27 G C 0.014 174.995 174.900 0.135 0.000 0.977 27 G CA 0.487 45.600 45.100 0.022 0.000 0.641 27 G HN 0.741 nan 8.290 nan 0.000 0.533 28 E N 0.001 120.315 120.200 0.189 0.000 2.373 28 E HA 0.410 4.759 4.350 -0.001 0.000 0.267 28 E C 0.389 177.179 176.600 0.318 0.000 1.032 28 E CA -0.846 55.710 56.400 0.261 0.000 0.889 28 E CB 0.390 30.271 29.700 0.303 0.000 0.984 28 E HN 0.317 nan 8.360 nan 0.000 0.425 29 L N 5.402 126.797 121.223 0.287 0.000 2.418 29 L HA 0.029 4.369 4.340 -0.001 0.000 0.274 29 L C 0.272 177.124 176.870 -0.029 0.000 1.135 29 L CA 0.351 55.187 54.840 -0.007 0.000 0.870 29 L CB 1.240 43.277 42.059 -0.037 0.000 1.154 29 L HN 0.567 nan 8.230 nan 0.000 0.462 30 V N 3.040 122.820 119.914 -0.223 0.000 2.575 30 V HA 0.225 4.345 4.120 -0.001 0.000 0.242 30 V C 0.345 176.380 176.094 -0.099 0.000 1.045 30 V CA 0.861 63.033 62.300 -0.212 0.000 1.065 30 V CB -0.219 31.332 31.823 -0.454 0.000 0.717 30 V HN 0.881 nan 8.190 nan 0.000 0.467 31 E N -0.322 119.771 120.200 -0.177 0.000 2.352 31 E HA 0.423 4.773 4.350 -0.001 0.000 0.280 31 E C -1.072 175.448 176.600 -0.132 0.000 0.930 31 E CA -0.549 55.819 56.400 -0.053 0.000 0.765 31 E CB 1.961 31.749 29.700 0.145 0.000 1.219 31 E HN 0.291 nan 8.360 nan 0.000 0.434 32 E N 3.392 123.562 120.200 -0.050 0.000 2.246 32 E HA 0.631 4.980 4.350 -0.001 0.000 0.266 32 E C -1.427 175.178 176.600 0.007 0.000 0.880 32 E CA -0.803 55.556 56.400 -0.069 0.000 0.762 32 E CB 0.844 30.502 29.700 -0.070 0.000 1.180 32 E HN 0.784 nan 8.360 nan 0.000 0.416 33 C N 2.618 121.921 119.300 0.005 0.000 3.173 33 C HA 0.653 5.113 4.460 -0.001 0.000 0.310 33 C C -0.531 174.471 174.990 0.020 0.000 1.306 33 C CA -1.112 57.927 59.018 0.035 0.000 1.426 33 C CB -0.070 27.715 27.740 0.075 0.000 1.800 33 C HN 0.730 nan 8.230 nan 0.000 0.470 34 L N 0.930 122.169 121.223 0.028 0.000 2.421 34 L HA 0.630 4.969 4.340 -0.001 0.000 0.263 34 L C 0.033 176.932 176.870 0.048 0.000 1.122 34 L CA -0.050 54.807 54.840 0.030 0.000 0.804 34 L CB 0.913 42.989 42.059 0.028 0.000 1.150 34 L HN 0.843 nan 8.230 nan 0.000 0.457 35 C N 2.119 121.455 119.300 0.060 0.000 2.707 35 C HA 0.565 5.024 4.460 -0.001 0.000 0.313 35 C C -0.185 174.877 174.990 0.120 0.000 1.209 35 C CA -0.839 58.236 59.018 0.096 0.000 1.635 35 C CB 1.628 29.427 27.740 0.098 0.000 2.206 35 C HN 0.406 nan 8.230 nan 0.000 0.485 36 I N 2.944 123.620 120.570 0.176 0.000 2.315 36 I HA 0.384 4.554 4.170 -0.001 0.000 0.291 36 I C -0.102 176.213 176.117 0.331 0.000 1.006 36 I CA -0.078 61.350 61.300 0.213 0.000 1.265 36 I CB 0.945 39.082 38.000 0.229 0.000 1.387 36 I HN 0.339 nan 8.210 nan 0.000 0.475 37 V N 7.910 127.978 119.914 0.257 0.000 2.459 37 V HA 0.633 4.753 4.120 -0.001 0.000 0.295 37 V C 0.202 176.464 176.094 0.281 0.000 1.029 37 V CA -0.750 61.730 62.300 0.302 0.000 0.874 37 V CB 1.993 33.922 31.823 0.177 0.000 0.985 37 V HN 0.653 nan 8.190 nan 0.000 0.438 38 R N 1.115 121.872 120.500 0.427 0.000 2.739 38 R HA 0.389 4.729 4.340 -0.001 0.000 0.271 38 R C -0.691 175.826 176.300 0.362 0.000 1.010 38 R CA -0.916 55.320 56.100 0.227 0.000 0.897 38 R CB 1.463 31.643 30.300 -0.201 0.000 1.236 38 R HN 0.892 nan 8.270 nan 0.000 0.466 39 H N 2.224 121.372 119.070 0.131 0.000 2.972 39 H HA -0.008 4.548 4.556 -0.001 0.000 0.343 39 H C 0.544 176.029 175.328 0.261 0.000 1.054 39 H CA 0.757 56.895 56.048 0.151 0.000 1.412 39 H CB 0.830 30.631 29.762 0.065 0.000 1.385 39 H HN 0.382 nan 8.280 nan 0.000 0.600 40 N N 3.657 122.328 118.700 -0.047 0.000 2.132 40 N HA -0.182 4.558 4.740 -0.001 0.000 0.191 40 N C 0.881 176.617 175.510 0.377 0.000 1.015 40 N CA 1.382 54.561 53.050 0.215 0.000 0.864 40 N CB -0.090 38.388 38.487 -0.016 0.000 1.006 40 N HN 0.638 nan 8.380 nan 0.000 0.430 41 D N 0.564 121.250 120.400 0.477 0.000 2.371 41 D HA -0.061 4.578 4.640 -0.001 0.000 0.221 41 D C 0.619 177.023 176.300 0.173 0.000 0.986 41 D CA 0.552 54.741 54.000 0.316 0.000 0.899 41 D CB -0.132 40.827 40.800 0.265 0.000 0.902 41 D HN 0.240 nan 8.370 nan 0.000 0.530 42 D N -0.764 119.704 120.400 0.115 0.000 2.347 42 D HA -0.028 4.612 4.640 -0.001 0.000 0.213 42 D C 0.157 176.316 176.300 -0.235 0.000 0.985 42 D CA 0.166 54.080 54.000 -0.143 0.000 0.879 42 D CB 0.058 40.659 40.800 -0.331 0.000 0.919 42 D HN 0.262 nan 8.370 nan 0.000 0.526 43 W N 1.131 122.467 121.300 0.061 0.000 2.417 43 W HA 0.570 5.229 4.660 -0.000 0.000 0.317 43 W C 1.131 177.673 176.519 0.038 0.000 1.121 43 W CA -0.884 56.487 57.345 0.044 0.000 1.208 43 W CB 1.008 30.492 29.460 0.040 0.000 1.253 43 W HN -0.245 nan 8.180 nan 0.000 0.533 44 G N 0.120 109.075 108.800 0.259 0.000 2.543 44 G HA2 0.329 4.289 3.960 -0.001 0.000 0.267 44 G HA3 0.329 4.289 3.960 -0.001 0.000 0.267 44 G C 0.835 175.832 174.900 0.162 0.000 1.406 44 G CA 0.040 45.237 45.100 0.162 0.000 1.048 44 G HN 0.481 nan 8.290 nan 0.000 0.548 45 T N -2.791 111.829 114.554 0.110 0.000 3.055 45 T HA 0.185 4.535 4.350 -0.001 0.000 0.265 45 T C 2.443 177.202 174.700 0.099 0.000 1.111 45 T CA 1.416 63.569 62.100 0.088 0.000 1.118 45 T CB -0.222 68.683 68.868 0.060 0.000 0.909 45 T HN 0.702 nan 8.240 nan 0.000 0.501 46 A N 2.393 125.284 122.820 0.118 0.000 1.896 46 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 46 A C 2.083 179.765 177.584 0.164 0.000 1.206 46 A CA 1.827 53.941 52.037 0.129 0.000 0.647 46 A CB -0.864 18.212 19.000 0.128 0.000 0.828 46 A HN 0.617 nan 8.150 nan 0.000 0.455 47 L N -0.177 121.155 121.223 0.182 0.000 2.910 47 L HA 0.114 4.454 4.340 -0.001 0.000 0.252 47 L C 1.769 178.698 176.870 0.098 0.000 1.195 47 L CA 0.481 55.448 54.840 0.212 0.000 1.003 47 L CB -0.139 42.019 42.059 0.164 0.000 1.328 47 L HN 0.674 nan 8.230 nan 0.000 0.540 48 E N -0.202 120.023 120.200 0.041 0.000 2.209 48 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 48 E C 0.449 176.976 176.600 -0.120 0.000 0.993 48 E CA 1.408 57.778 56.400 -0.051 0.000 0.819 48 E CB -0.057 29.629 29.700 -0.023 0.000 0.745 48 E HN 0.447 nan 8.360 nan 0.000 0.477 49 D N -0.603 119.710 120.400 -0.145 0.000 2.349 49 D HA -0.016 4.624 4.640 -0.001 0.000 0.224 49 D C 0.571 176.589 176.300 -0.470 0.000 1.029 49 D CA 0.568 54.382 54.000 -0.309 0.000 0.879 49 D CB 0.136 40.706 40.800 -0.384 0.000 0.906 49 D HN 0.392 nan 8.370 nan 0.000 0.528 50 Y N -0.034 120.159 120.300 -0.179 0.000 2.526 50 Y HA 0.245 4.795 4.550 -0.000 0.000 0.265 50 Y C 1.145 176.711 175.900 -0.557 0.000 1.092 50 Y CA -0.309 57.636 58.100 -0.258 0.000 1.277 50 Y CB 0.417 38.800 38.460 -0.128 0.000 1.228 50 Y HN -0.219 nan 8.280 nan 0.000 0.507 51 L N 0.846 121.851 121.223 -0.363 0.000 2.483 51 L HA 0.069 4.409 4.340 -0.001 0.000 0.276 51 L C -1.039 175.435 176.870 -0.660 0.000 1.213 51 L CA 0.281 54.811 54.840 -0.518 0.000 0.843 51 L CB 0.180 41.904 42.059 -0.559 0.000 1.107 51 L HN -0.029 nan 8.230 nan 0.000 0.487 52 F N 0.171 120.058 119.950 -0.106 0.000 2.482 52 F HA 0.440 4.967 4.527 -0.001 0.000 0.331 52 F C 0.224 175.970 175.800 -0.091 0.000 1.115 52 F CA -0.392 57.587 58.000 -0.035 0.000 0.955 52 F CB 1.927 40.932 39.000 0.010 0.000 1.136 52 F HN 0.296 nan 8.300 nan 0.000 0.452 53 S N 1.542 117.290 115.700 0.081 0.000 2.542 53 S HA 0.989 5.459 4.470 -0.001 0.000 0.293 53 S C -0.398 174.221 174.600 0.033 0.000 1.089 53 S CA -0.980 57.229 58.200 0.014 0.000 0.961 53 S CB 2.008 65.184 63.200 -0.039 0.000 1.062 53 S HN 0.799 nan 8.310 nan 0.000 0.483 54 R N 1.714 122.223 120.500 0.015 0.000 2.512 54 R HA 0.718 5.058 4.340 -0.001 0.000 0.291 54 R C 0.064 176.364 176.300 -0.000 0.000 1.097 54 R CA -0.705 55.402 56.100 0.011 0.000 0.940 54 R CB -0.334 29.973 30.300 0.012 0.000 1.198 54 R HN 0.871 nan 8.270 nan 0.000 0.429 55 K N 0.407 120.805 120.400 -0.004 0.000 1.791 55 K HA -0.241 4.078 4.320 -0.001 0.000 0.140 55 K C 0.482 177.059 176.600 -0.037 0.000 1.312 55 K CA 1.888 58.169 56.287 -0.010 0.000 0.382 55 K CB -0.720 31.779 32.500 -0.000 0.000 0.635 55 K HN 0.875 nan 8.250 nan 0.000 0.838 56 N N 1.717 120.381 118.700 -0.060 0.000 2.268 56 N HA 0.045 4.784 4.740 -0.001 0.000 0.204 56 N C -0.260 175.097 175.510 -0.254 0.000 1.124 56 N CA 0.488 53.429 53.050 -0.181 0.000 0.838 56 N CB 0.282 38.671 38.487 -0.163 0.000 0.994 56 N HN 0.196 nan 8.380 nan 0.000 0.489 57 M N 0.165 119.715 119.600 -0.083 0.000 2.535 57 M HA 0.412 4.891 4.480 -0.001 0.000 0.314 57 M C -0.686 175.636 176.300 0.036 0.000 1.153 57 M CA -0.473 54.831 55.300 0.008 0.000 0.924 57 M CB 1.968 34.601 32.600 0.055 0.000 1.710 57 M HN -0.167 nan 8.290 nan 0.000 0.451 58 S N 0.974 116.746 115.700 0.120 0.000 2.570 58 S HA 0.932 5.401 4.470 -0.001 0.000 0.286 58 S C -1.063 173.534 174.600 -0.005 0.000 1.099 58 S CA -0.741 57.415 58.200 -0.073 0.000 0.913 58 S CB 2.323 65.250 63.200 -0.456 0.000 1.085 58 S HN 0.764 nan 8.310 nan 0.000 0.480 59 A N 1.862 124.612 122.820 -0.115 0.000 2.422 59 A HA 0.810 5.130 4.320 -0.001 0.000 0.302 59 A C -1.058 176.488 177.584 -0.064 0.000 1.041 59 A CA -0.644 51.408 52.037 0.025 0.000 0.708 59 A CB 1.347 20.423 19.000 0.126 0.000 1.257 59 A HN 0.670 nan 8.150 nan 0.000 0.414 60 M N 2.783 122.392 119.600 0.015 0.000 2.101 60 M HA 0.664 5.144 4.480 -0.001 0.000 0.340 60 M C 0.022 176.414 176.300 0.154 0.000 1.057 60 M CA -0.677 54.649 55.300 0.043 0.000 0.984 60 M CB 0.829 33.489 32.600 0.101 0.000 1.560 60 M HN 1.014 nan 8.290 nan 0.000 0.435 61 A N 6.308 129.256 122.820 0.213 0.000 2.409 61 A HA 0.581 4.901 4.320 -0.001 0.000 0.262 61 A C -0.287 177.364 177.584 0.111 0.000 1.113 61 A CA -0.464 51.682 52.037 0.183 0.000 0.790 61 A CB -0.017 19.138 19.000 0.260 0.000 1.046 61 A HN 0.989 nan 8.150 nan 0.000 0.496 62 L N 2.143 123.409 121.223 0.073 0.000 2.891 62 L HA 0.634 4.973 4.340 -0.001 0.000 0.216 62 L C 1.735 178.609 176.870 0.008 0.000 1.209 62 L CA 0.069 54.920 54.840 0.018 0.000 0.957 62 L CB -0.433 41.632 42.059 0.011 0.000 1.876 62 L HN 1.093 nan 8.230 nan 0.000 0.532 63 G N -0.260 108.507 108.800 -0.056 0.000 2.596 63 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.295 63 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.295 63 G C 0.099 174.895 174.900 -0.174 0.000 1.240 63 G CA 0.818 45.870 45.100 -0.081 0.000 0.985 63 G HN 0.487 nan 8.290 nan 0.000 0.555 64 F N 2.425 122.390 119.950 0.025 0.000 2.749 64 F HA 0.327 4.854 4.527 -0.001 0.000 0.300 64 F C 2.684 178.540 175.800 0.093 0.000 1.103 64 F CA 0.938 58.921 58.000 -0.029 0.000 1.342 64 F CB 0.075 39.024 39.000 -0.085 0.000 1.098 64 F HN 0.595 nan 8.300 nan 0.000 0.586 65 G N 0.603 109.630 108.800 0.379 0.000 2.505 65 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.220 65 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.220 65 G C 1.837 177.016 174.900 0.466 0.000 1.145 65 G CA 1.034 46.391 45.100 0.428 0.000 0.761 65 G HN 0.415 nan 8.290 nan 0.000 0.571 66 A N -0.145 122.863 122.820 0.312 0.000 2.208 66 A HA 0.366 4.686 4.320 -0.001 0.000 0.209 66 A C 2.197 179.965 177.584 0.308 0.000 1.161 66 A CA 0.436 52.673 52.037 0.333 0.000 0.782 66 A CB -0.133 18.950 19.000 0.137 0.000 0.816 66 A HN 0.416 nan 8.150 nan 0.000 0.477 67 I N -1.541 119.122 120.570 0.156 0.000 2.876 67 I HA 0.009 4.179 4.170 -0.001 0.000 0.264 67 I C -0.048 176.063 176.117 -0.010 0.000 1.204 67 I CA -0.052 61.284 61.300 0.059 0.000 1.485 67 I CB -0.230 37.727 38.000 -0.072 0.000 1.103 67 I HN 0.155 nan 8.210 nan 0.000 0.446 68 F N 2.438 122.417 119.950 0.048 0.000 2.578 68 F HA 0.007 4.533 4.527 -0.001 0.000 0.381 68 F C 0.898 176.589 175.800 -0.183 0.000 1.069 68 F CA 0.384 58.334 58.000 -0.083 0.000 1.231 68 F CB -0.399 38.528 39.000 -0.122 0.000 1.086 68 F HN 0.040 nan 8.300 nan 0.000 0.564 69 N N 1.834 120.501 118.700 -0.056 0.000 2.445 69 N HA 0.139 4.879 4.740 -0.001 0.000 0.264 69 N C -0.546 174.769 175.510 -0.325 0.000 1.227 69 N CA -0.725 52.232 53.050 -0.154 0.000 0.963 69 N CB 0.543 38.981 38.487 -0.082 0.000 1.188 69 N HN 0.495 nan 8.380 nan 0.000 0.491 70 H N -0.044 118.889 119.070 -0.227 0.000 2.483 70 H HA 0.426 4.982 4.556 -0.000 0.000 0.338 70 H C -0.482 174.531 175.328 -0.525 0.000 1.152 70 H CA -0.088 55.637 56.048 -0.538 0.000 1.264 70 H CB 1.811 31.004 29.762 -0.948 0.000 1.510 70 H HN 0.342 nan 8.280 nan 0.000 0.530 71 S N -0.184 115.258 115.700 -0.429 0.000 2.547 71 S HA 0.402 4.872 4.470 -0.001 0.000 0.270 71 S C 0.709 175.304 174.600 -0.009 0.000 1.150 71 S CA -0.109 58.007 58.200 -0.139 0.000 0.850 71 S CB 1.212 64.367 63.200 -0.075 0.000 1.118 71 S HN 0.780 nan 8.310 nan 0.000 0.461 72 K N 0.570 121.063 120.400 0.154 0.000 2.288 72 K HA 0.250 4.569 4.320 -0.001 0.000 0.201 72 K C 0.726 177.370 176.600 0.074 0.000 1.048 72 K CA 1.680 58.066 56.287 0.165 0.000 0.956 72 K CB -1.144 31.443 32.500 0.145 0.000 0.746 72 K HN 1.084 nan 8.250 nan 0.000 0.461 73 D N 2.022 122.445 120.400 0.038 0.000 2.513 73 D HA 0.357 4.997 4.640 -0.001 0.000 0.295 73 D C -2.608 173.686 176.300 -0.010 0.000 1.202 73 D CA -1.180 52.830 54.000 0.016 0.000 0.849 73 D CB 0.561 41.373 40.800 0.019 0.000 1.116 73 D HN 0.346 nan 8.370 nan 0.000 0.502 74 P HA 0.266 nan 4.420 nan 0.000 0.274 74 P C -0.168 177.102 177.300 -0.050 0.000 1.246 74 P CA -0.184 62.880 63.100 -0.059 0.000 0.795 74 P CB 1.266 32.914 31.700 -0.085 0.000 1.006 75 N N -0.793 117.867 118.700 -0.067 0.000 2.177 75 N HA 0.388 5.128 4.740 -0.001 0.000 0.218 75 N C -0.226 175.233 175.510 -0.084 0.000 1.182 75 N CA -0.537 52.479 53.050 -0.057 0.000 0.882 75 N CB 0.557 39.018 38.487 -0.044 0.000 1.052 75 N HN 0.475 nan 8.380 nan 0.000 0.519 76 A N 0.452 123.204 122.820 -0.114 0.000 2.583 76 A HA 0.870 5.190 4.320 -0.001 0.000 0.289 76 A C -1.157 176.345 177.584 -0.137 0.000 1.151 76 A CA -0.967 50.980 52.037 -0.149 0.000 0.695 76 A CB 1.679 20.522 19.000 -0.262 0.000 1.290 76 A HN 0.341 nan 8.150 nan 0.000 0.419 77 R N 0.026 120.456 120.500 -0.116 0.000 2.774 77 R HA 0.696 5.036 4.340 -0.001 0.000 0.272 77 R C -0.925 175.355 176.300 -0.033 0.000 1.000 77 R CA -0.681 55.384 56.100 -0.057 0.000 0.906 77 R CB 1.174 31.491 30.300 0.027 0.000 1.227 77 R HN 1.076 nan 8.270 nan 0.000 0.468 78 H N -0.981 117.998 119.070 -0.152 0.000 2.616 78 H HA 0.597 5.152 4.556 -0.001 0.000 0.353 78 H C -1.220 174.027 175.328 -0.136 0.000 1.170 78 H CA -0.977 54.937 56.048 -0.225 0.000 1.212 78 H CB 2.579 32.133 29.762 -0.347 0.000 1.653 78 H HN 0.763 nan 8.280 nan 0.000 0.537 79 E N 2.551 122.653 120.200 -0.164 0.000 2.278 79 E HA 0.269 4.619 4.350 -0.001 0.000 0.272 79 E C -1.880 174.576 176.600 -0.239 0.000 0.890 79 E CA -0.885 55.420 56.400 -0.159 0.000 0.770 79 E CB 1.833 31.577 29.700 0.074 0.000 1.212 79 E HN 0.407 nan 8.360 nan 0.000 0.415 80 L N 2.977 124.042 121.223 -0.264 0.000 2.346 80 L HA 0.438 4.778 4.340 -0.001 0.000 0.274 80 L C 0.469 177.274 176.870 -0.108 0.000 1.007 80 L CA -0.514 54.200 54.840 -0.210 0.000 0.818 80 L CB 1.630 43.535 42.059 -0.257 0.000 1.284 80 L HN 0.736 nan 8.230 nan 0.000 0.424 81 T N -0.874 113.638 114.554 -0.070 0.000 2.813 81 T HA 0.408 4.757 4.350 -0.001 0.000 0.297 81 T C 1.436 176.118 174.700 -0.030 0.000 1.036 81 T CA -0.025 62.054 62.100 -0.035 0.000 1.044 81 T CB 0.666 69.523 68.868 -0.018 0.000 0.993 81 T HN 0.644 nan 8.240 nan 0.000 0.535 82 A N 1.418 124.229 122.820 -0.016 0.000 1.884 82 A HA 0.016 4.335 4.320 -0.001 0.000 0.219 82 A C 2.383 179.967 177.584 -0.000 0.000 1.197 82 A CA 1.968 54.000 52.037 -0.009 0.000 0.637 82 A CB -1.687 17.312 19.000 -0.002 0.000 0.827 82 A HN 1.157 nan 8.150 nan 0.000 0.450 83 G N -1.835 106.969 108.800 0.007 0.000 2.920 83 G HA2 0.315 4.274 3.960 -0.001 0.000 0.208 83 G HA3 0.315 4.274 3.960 -0.001 0.000 0.208 83 G C 0.687 175.603 174.900 0.026 0.000 1.159 83 G CA 0.444 45.556 45.100 0.020 0.000 0.784 83 G HN 0.745 nan 8.290 nan 0.000 0.535 84 L N -2.835 118.393 121.223 0.009 0.000 4.696 84 L HA -0.295 4.045 4.340 -0.001 0.000 0.425 84 L C 2.361 179.245 176.870 0.024 0.000 1.115 84 L CA 0.895 55.740 54.840 0.008 0.000 0.996 84 L CB -2.001 40.081 42.059 0.037 0.000 2.077 84 L HN 0.405 nan 8.230 nan 0.000 0.792 85 K N 0.662 121.075 120.400 0.022 0.000 2.296 85 K HA 0.112 4.432 4.320 -0.001 0.000 0.200 85 K C 1.124 177.734 176.600 0.017 0.000 1.048 85 K CA 1.550 57.855 56.287 0.031 0.000 0.966 85 K CB 0.026 32.543 32.500 0.029 0.000 0.754 85 K HN 0.482 nan 8.250 nan 0.000 0.466 86 R N -0.673 119.822 120.500 -0.007 0.000 2.621 86 R HA 0.599 4.939 4.340 -0.001 0.000 0.284 86 R C -1.534 174.728 176.300 -0.064 0.000 0.998 86 R CA -0.661 55.425 56.100 -0.022 0.000 0.895 86 R CB 1.521 31.811 30.300 -0.017 0.000 1.195 86 R HN 0.343 nan 8.270 nan 0.000 0.450 87 M N 3.811 123.364 119.600 -0.080 0.000 2.393 87 M HA 0.516 4.995 4.480 -0.001 0.000 0.316 87 M C -1.375 174.828 176.300 -0.161 0.000 1.087 87 M CA -0.607 54.603 55.300 -0.150 0.000 0.937 87 M CB 1.815 34.310 32.600 -0.175 0.000 1.668 87 M HN 0.570 nan 8.290 nan 0.000 0.438 88 R N 4.167 124.533 120.500 -0.222 0.000 2.670 88 R HA 0.668 5.008 4.340 -0.001 0.000 0.289 88 R C -1.343 174.689 176.300 -0.446 0.000 0.965 88 R CA -0.839 55.039 56.100 -0.369 0.000 0.899 88 R CB 2.132 32.165 30.300 -0.445 0.000 1.173 88 R HN 0.627 nan 8.270 nan 0.000 0.456 89 I N 3.727 123.946 120.570 -0.584 0.000 2.389 89 I HA 0.371 4.540 4.170 -0.001 0.000 0.288 89 I C -0.706 175.036 176.117 -0.624 0.000 0.999 89 I CA -0.546 60.406 61.300 -0.580 0.000 1.129 89 I CB 1.019 38.515 38.000 -0.840 0.000 1.288 89 I HN 0.469 nan 8.210 nan 0.000 0.444 90 F N 3.026 122.832 119.950 -0.240 0.000 2.546 90 F HA 0.446 4.973 4.527 -0.001 0.000 0.320 90 F C 0.963 176.644 175.800 -0.198 0.000 1.076 90 F CA -0.713 57.181 58.000 -0.177 0.000 0.928 90 F CB 1.952 40.886 39.000 -0.110 0.000 1.189 90 F HN 0.433 nan 8.300 nan 0.000 0.465 91 T N -0.035 114.539 114.554 0.035 0.000 2.899 91 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 91 T C 0.647 175.352 174.700 0.008 0.000 1.033 91 T CA -0.500 61.575 62.100 -0.042 0.000 1.084 91 T CB 0.755 69.600 68.868 -0.037 0.000 0.979 91 T HN 0.646 nan 8.240 nan 0.000 0.532 92 I N -1.455 119.104 120.570 -0.018 0.000 4.025 92 I HA 0.451 4.621 4.170 -0.001 0.000 0.336 92 I C 0.097 176.210 176.117 -0.006 0.000 1.390 92 I CA -0.899 60.393 61.300 -0.013 0.000 1.099 92 I CB -0.260 37.727 38.000 -0.021 0.000 1.049 92 I HN 0.768 nan 8.210 nan 0.000 0.394 93 K N -0.089 120.313 120.400 0.003 0.000 2.642 93 K HA 0.569 4.889 4.320 -0.001 0.000 0.290 93 K C -3.359 173.262 176.600 0.036 0.000 1.006 93 K CA -1.589 54.706 56.287 0.014 0.000 0.869 93 K CB 0.699 33.203 32.500 0.007 0.000 1.499 93 K HN -0.339 nan 8.250 nan 0.000 0.403 94 P HA 0.153 nan 4.420 nan 0.000 0.268 94 P C -0.869 176.482 177.300 0.085 0.000 1.205 94 P CA 0.061 63.205 63.100 0.075 0.000 0.771 94 P CB 0.372 32.105 31.700 0.056 0.000 0.858 95 I N 1.683 122.338 120.570 0.143 0.000 2.498 95 I HA 0.532 4.702 4.170 -0.001 0.000 0.290 95 I C 0.100 176.323 176.117 0.178 0.000 1.032 95 I CA -0.981 60.411 61.300 0.152 0.000 1.073 95 I CB 2.068 40.164 38.000 0.161 0.000 1.251 95 I HN 0.291 nan 8.210 nan 0.000 0.426 96 A N 6.703 129.598 122.820 0.125 0.000 2.295 96 A HA 0.683 5.003 4.320 -0.001 0.000 0.318 96 A C -0.039 177.616 177.584 0.119 0.000 1.134 96 A CA -0.595 51.502 52.037 0.100 0.000 0.827 96 A CB 0.536 19.576 19.000 0.068 0.000 1.136 96 A HN 0.694 nan 8.150 nan 0.000 0.493 97 I N 1.149 121.769 120.570 0.084 0.000 2.919 97 I HA 0.111 4.280 4.170 -0.001 0.000 0.303 97 I C 1.583 177.760 176.117 0.099 0.000 1.221 97 I CA 1.991 63.341 61.300 0.082 0.000 1.444 97 I CB 0.008 38.027 38.000 0.030 0.000 1.331 97 I HN 1.098 nan 8.210 nan 0.000 0.572 98 G N 4.125 113.008 108.800 0.138 0.000 2.253 98 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.251 98 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.251 98 G C 0.198 175.274 174.900 0.293 0.000 0.998 98 G CA -0.282 44.913 45.100 0.159 0.000 0.621 98 G HN 0.657 nan 8.290 nan 0.000 0.524 99 E N 1.077 121.419 120.200 0.235 0.000 2.354 99 E HA 0.382 4.732 4.350 -0.001 0.000 0.269 99 E C 0.302 176.997 176.600 0.158 0.000 1.036 99 E CA -0.237 56.284 56.400 0.201 0.000 0.876 99 E CB 0.963 30.731 29.700 0.113 0.000 1.009 99 E HN 0.510 nan 8.360 nan 0.000 0.416 100 E N 2.799 122.978 120.200 -0.035 0.000 2.331 100 E HA 0.141 4.491 4.350 -0.001 0.000 0.272 100 E C -0.792 175.643 176.600 -0.276 0.000 1.036 100 E CA -0.369 55.684 56.400 -0.578 0.000 0.864 100 E CB 0.639 29.889 29.700 -0.751 0.000 1.035 100 E HN 0.362 nan 8.360 nan 0.000 0.408 101 I N 4.692 125.108 120.570 -0.257 0.000 2.304 101 I HA 0.196 4.366 4.170 -0.001 0.000 0.291 101 I C 0.113 176.218 176.117 -0.020 0.000 1.018 101 I CA -0.382 60.868 61.300 -0.083 0.000 1.260 101 I CB 1.092 39.111 38.000 0.032 0.000 1.390 101 I HN 0.537 nan 8.210 nan 0.000 0.475 102 T N 4.712 119.215 114.554 -0.084 0.000 2.924 102 T HA 0.810 5.159 4.350 -0.001 0.000 0.291 102 T C -0.333 174.268 174.700 -0.165 0.000 1.045 102 T CA -0.801 61.232 62.100 -0.111 0.000 1.015 102 T CB 2.301 71.092 68.868 -0.129 0.000 1.103 102 T HN 0.482 nan 8.240 nan 0.000 0.496 103 I N -1.374 119.059 120.570 -0.229 0.000 3.067 103 I HA 0.750 4.919 4.170 -0.001 0.000 0.312 103 I C 0.065 176.060 176.117 -0.204 0.000 1.073 103 I CA -1.187 59.966 61.300 -0.245 0.000 1.016 103 I CB 1.950 39.744 38.000 -0.343 0.000 1.227 103 I HN 0.584 nan 8.210 nan 0.000 0.456 104 S N 0.591 116.205 115.700 -0.144 0.000 2.634 104 S HA 0.289 4.759 4.470 -0.001 0.000 0.254 104 S C -0.473 174.105 174.600 -0.036 0.000 1.299 104 S CA -0.085 58.069 58.200 -0.076 0.000 0.974 104 S CB 0.140 63.334 63.200 -0.010 0.000 1.001 104 S HN 0.461 nan 8.310 nan 0.000 0.584 105 Y N 0.000 120.319 120.300 0.032 0.000 2.660 105 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 105 Y CA 0.000 58.048 58.100 -0.087 0.000 1.940 105 Y CB 0.000 38.398 38.460 -0.104 0.000 1.050 105 Y HN 0.000 nan 8.280 nan 0.000 0.758