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 1n9r_1_D DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRCNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.800 176.870 -0.116 0.000 1.165 19 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 19 L CB 0.000 41.876 42.059 -0.305 0.000 0.961 20 K N 0.783 121.131 120.400 -0.087 0.000 2.442 20 K HA -0.100 4.220 4.320 0.000 0.000 0.200 20 K C 1.516 178.097 176.600 -0.032 0.000 1.045 20 K CA 1.178 57.435 56.287 -0.049 0.000 0.937 20 K CB -0.266 32.215 32.500 -0.032 0.000 0.757 20 K HN 0.503 nan 8.250 nan 0.000 0.474 21 G N 0.674 109.439 108.800 -0.058 0.000 2.625 21 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 21 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 21 G C 1.148 175.955 174.900 -0.155 0.000 1.132 21 G CA 0.219 45.276 45.100 -0.073 0.000 0.782 21 G HN 0.174 nan 8.290 nan 0.000 0.538 22 L N 0.556 121.708 121.223 -0.118 0.000 2.766 22 L HA 0.240 4.580 4.340 0.000 0.000 0.242 22 L C 0.592 177.573 176.870 0.186 0.000 1.136 22 L CA -0.396 54.356 54.840 -0.145 0.000 0.933 22 L CB 0.722 42.711 42.059 -0.118 0.000 1.241 22 L HN -0.126 nan 8.230 nan 0.000 0.522 23 V N 1.755 121.753 119.914 0.141 0.000 2.814 23 V HA -0.123 3.997 4.120 0.000 0.000 0.307 23 V C 1.205 177.410 176.094 0.185 0.000 1.089 23 V CA 0.635 63.007 62.300 0.120 0.000 1.212 23 V CB 0.289 32.145 31.823 0.055 0.000 0.912 23 V HN 0.636 nan 8.190 nan 0.000 0.497 24 N N 1.056 119.787 118.700 0.051 0.000 2.778 24 N HA -0.186 4.554 4.740 0.000 0.000 0.249 24 N C 0.042 175.438 175.510 -0.191 0.000 1.069 24 N CA 1.237 54.249 53.050 -0.064 0.000 0.831 24 N CB -0.831 37.589 38.487 -0.112 0.000 1.142 24 N HN 0.916 nan 8.380 nan 0.000 0.573 25 H N -0.106 118.953 119.070 -0.018 0.000 2.559 25 H HA 0.439 4.995 4.556 0.000 0.000 0.343 25 H C 0.642 175.962 175.328 -0.014 0.000 1.209 25 H CA -0.463 55.576 56.048 -0.015 0.000 1.287 25 H CB 0.983 30.736 29.762 -0.015 0.000 1.650 25 H HN -0.025 nan 8.280 nan 0.000 0.567 26 R N 1.652 122.227 120.500 0.125 0.000 2.221 26 R HA 0.400 4.740 4.340 0.000 0.000 0.327 26 R C -0.962 175.374 176.300 0.059 0.000 1.033 26 R CA -0.441 55.695 56.100 0.061 0.000 0.887 26 R CB 0.033 30.352 30.300 0.032 0.000 1.057 26 R HN 0.492 nan 8.270 nan 0.000 0.455 27 V N 0.537 120.477 119.914 0.043 0.000 3.126 27 V HA 0.906 5.026 4.120 0.000 0.000 0.314 27 V C -0.234 175.872 176.094 0.021 0.000 1.138 27 V CA -0.884 61.437 62.300 0.036 0.000 1.034 27 V CB 1.992 33.841 31.823 0.045 0.000 1.075 27 V HN 0.752 nan 8.190 nan 0.000 0.442 28 G N 0.120 108.936 108.800 0.027 0.000 2.530 28 G HA2 0.615 4.575 3.960 0.000 0.000 0.316 28 G HA3 0.615 4.575 3.960 0.000 0.000 0.316 28 G C -1.270 173.650 174.900 0.033 0.000 1.298 28 G CA -0.646 44.460 45.100 0.010 0.000 0.948 28 G HN 1.040 nan 8.290 nan 0.000 0.486 29 V N 2.200 122.130 119.914 0.027 0.000 2.328 29 V HA 0.377 4.497 4.120 0.000 0.000 0.278 29 V C 0.207 176.231 176.094 -0.116 0.000 1.021 29 V CA -0.890 61.415 62.300 0.008 0.000 0.838 29 V CB 0.986 32.872 31.823 0.104 0.000 0.999 29 V HN 0.755 nan 8.190 nan 0.000 0.447 30 K N 5.172 125.369 120.400 -0.337 0.000 2.156 30 K HA 0.648 4.968 4.320 0.000 0.000 0.271 30 K C -0.700 175.637 176.600 -0.439 0.000 0.995 30 K CA -0.377 55.607 56.287 -0.504 0.000 0.890 30 K CB 1.026 32.947 32.500 -0.965 0.000 1.073 30 K HN 0.605 nan 8.250 nan 0.000 0.454 31 L N 4.352 125.321 121.223 -0.422 0.000 2.439 31 L HA 0.300 4.640 4.340 0.000 0.000 0.259 31 L C 1.143 177.727 176.870 -0.477 0.000 1.129 31 L CA -0.589 53.964 54.840 -0.478 0.000 0.803 31 L CB 1.075 42.705 42.059 -0.716 0.000 1.161 31 L HN 0.765 nan 8.230 nan 0.000 0.462 32 K N 1.375 121.537 120.400 -0.396 0.000 2.001 32 K HA -0.028 4.292 4.320 0.000 0.000 0.208 32 K C 0.296 176.829 176.600 -0.112 0.000 1.048 32 K CA 1.150 57.349 56.287 -0.146 0.000 0.932 32 K CB -0.220 32.317 32.500 0.062 0.000 0.715 32 K HN 0.394 nan 8.250 nan 0.000 0.437 33 F N 1.174 121.103 119.950 -0.034 0.000 2.370 33 F HA 0.330 4.857 4.527 -0.000 0.000 0.324 33 F C 0.595 176.370 175.800 -0.041 0.000 1.116 33 F CA -1.456 56.528 58.000 -0.027 0.000 1.123 33 F CB 0.241 39.233 39.000 -0.013 0.000 1.238 33 F HN 0.052 nan 8.300 nan 0.000 0.536 34 N N -0.089 118.681 118.700 0.115 0.000 1.275 34 N HA -0.246 4.494 4.740 0.000 0.000 0.130 34 N C -0.168 175.300 175.510 -0.070 0.000 0.862 34 N CA 1.392 54.454 53.050 0.019 0.000 0.908 34 N CB -1.423 37.076 38.487 0.020 0.000 1.078 34 N HN 1.098 nan 8.380 nan 0.000 0.600 35 S N -1.727 113.908 115.700 -0.108 0.000 2.686 35 S HA 0.368 4.838 4.470 0.000 0.000 0.223 35 S C -0.739 173.756 174.600 -0.174 0.000 0.885 35 S CA -0.483 57.642 58.200 -0.125 0.000 1.115 35 S CB 0.322 63.479 63.200 -0.072 0.000 1.459 35 S HN 0.510 nan 8.310 nan 0.000 0.444 36 T N 2.340 116.738 114.554 -0.261 0.000 2.875 36 T HA 0.561 4.911 4.350 0.000 0.000 0.284 36 T C -0.619 173.831 174.700 -0.416 0.000 0.995 36 T CA -0.346 61.545 62.100 -0.348 0.000 1.060 36 T CB 1.530 70.139 68.868 -0.431 0.000 0.967 36 T HN 0.611 nan 8.240 nan 0.000 0.476 37 E N 1.881 121.854 120.200 -0.379 0.000 2.256 37 E HA 0.330 4.680 4.350 0.000 0.000 0.268 37 E C -1.523 174.883 176.600 -0.323 0.000 0.877 37 E CA -0.719 55.482 56.400 -0.332 0.000 0.757 37 E CB 1.216 30.802 29.700 -0.191 0.000 1.183 37 E HN 0.615 nan 8.360 nan 0.000 0.418 38 Y N 2.719 123.021 120.300 0.003 0.000 2.326 38 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 38 Y C 0.431 176.358 175.900 0.046 0.000 1.023 38 Y CA -0.660 57.474 58.100 0.058 0.000 1.143 38 Y CB 1.227 39.700 38.460 0.022 0.000 1.183 38 Y HN 0.239 nan 8.280 nan 0.000 0.485 39 R N 2.085 122.727 120.500 0.237 0.000 2.637 39 R HA 0.820 5.160 4.340 0.000 0.000 0.291 39 R C -0.208 176.165 176.300 0.122 0.000 0.963 39 R CA -0.847 55.313 56.100 0.101 0.000 0.901 39 R CB 2.043 32.321 30.300 -0.038 0.000 1.160 39 R HN 0.907 nan 8.270 nan 0.000 0.457 40 G N 0.209 109.049 108.800 0.065 0.000 2.325 40 G HA2 0.152 4.112 3.960 0.000 0.000 0.295 40 G HA3 0.152 4.112 3.960 0.000 0.000 0.295 40 G C -1.418 173.497 174.900 0.026 0.000 1.274 40 G CA -0.605 44.525 45.100 0.049 0.000 0.857 40 G HN 0.355 nan 8.290 nan 0.000 0.499 41 T N 0.872 115.431 114.554 0.008 0.000 2.794 41 T HA 0.478 4.828 4.350 0.000 0.000 0.280 41 T C -0.363 174.329 174.700 -0.013 0.000 0.987 41 T CA -0.264 61.837 62.100 0.002 0.000 0.993 41 T CB 1.462 70.324 68.868 -0.010 0.000 0.939 41 T HN 0.585 nan 8.240 nan 0.000 0.449 42 L N 6.038 127.265 121.223 0.006 0.000 2.407 42 L HA 0.271 4.611 4.340 0.000 0.000 0.282 42 L C 0.917 177.776 176.870 -0.019 0.000 1.110 42 L CA 0.455 55.290 54.840 -0.008 0.000 0.863 42 L CB -0.033 42.038 42.059 0.019 0.000 1.207 42 L HN 0.556 nan 8.230 nan 0.000 0.454 43 V N 3.218 123.099 119.914 -0.054 0.000 2.300 43 V HA 0.093 4.213 4.120 0.000 0.000 0.241 43 V C 1.042 177.114 176.094 -0.036 0.000 1.034 43 V CA 1.436 63.705 62.300 -0.052 0.000 1.021 43 V CB -0.091 31.682 31.823 -0.085 0.000 0.662 43 V HN 0.943 nan 8.190 nan 0.000 0.458 44 S N -1.992 113.679 115.700 -0.048 0.000 2.671 44 S HA 0.767 5.237 4.470 0.000 0.000 0.277 44 S C -0.701 173.885 174.600 -0.025 0.000 1.165 44 S CA -0.249 57.937 58.200 -0.024 0.000 0.822 44 S CB 2.682 65.881 63.200 -0.002 0.000 1.150 44 S HN 0.296 nan 8.310 nan 0.000 0.479 45 T N 0.197 114.743 114.554 -0.014 0.000 2.630 45 T HA 0.782 5.132 4.350 0.000 0.000 0.300 45 T C -2.234 172.466 174.700 0.000 0.000 1.261 45 T CA -0.448 61.642 62.100 -0.018 0.000 1.060 45 T CB 0.906 69.731 68.868 -0.072 0.000 1.670 45 T HN 1.149 nan 8.240 nan 0.000 0.473 46 D N -1.426 118.973 120.400 -0.003 0.000 2.751 46 D HA 0.264 4.904 4.640 0.000 0.000 0.236 46 D C 0.365 176.695 176.300 0.050 0.000 1.196 46 D CA -0.751 53.269 54.000 0.032 0.000 0.741 46 D CB 0.171 41.012 40.800 0.068 0.000 1.474 46 D HN 0.302 nan 8.370 nan 0.000 0.452 47 N N 0.483 119.219 118.700 0.061 0.000 2.231 47 N HA -0.327 4.413 4.740 0.000 0.000 0.199 47 N C 1.061 176.681 175.510 0.183 0.000 0.965 47 N CA 1.884 54.986 53.050 0.088 0.000 0.919 47 N CB -0.650 37.915 38.487 0.130 0.000 1.067 47 N HN 0.529 nan 8.380 nan 0.000 0.583 48 Y N -0.188 120.170 120.300 0.098 0.000 2.736 48 Y HA -0.115 4.435 4.550 0.000 0.000 0.298 48 Y C 0.431 176.498 175.900 0.280 0.000 1.156 48 Y CA 0.433 58.629 58.100 0.160 0.000 1.384 48 Y CB -0.612 37.911 38.460 0.106 0.000 0.976 48 Y HN 0.004 nan 8.280 nan 0.000 0.556 49 F N -0.733 119.298 119.950 0.135 0.000 3.057 49 F HA -0.326 4.201 4.527 0.000 0.000 0.287 49 F C 0.047 175.913 175.800 0.110 0.000 0.834 49 F CA 0.310 58.364 58.000 0.089 0.000 1.147 49 F CB -1.454 37.576 39.000 0.051 0.000 1.245 49 F HN 0.054 nan 8.300 nan 0.000 0.509 50 N N 1.854 120.708 118.700 0.257 0.000 2.419 50 N HA 0.628 5.368 4.740 0.000 0.000 0.264 50 N C -0.488 175.095 175.510 0.121 0.000 1.031 50 N CA -0.134 53.035 53.050 0.198 0.000 0.951 50 N CB 1.387 39.987 38.487 0.188 0.000 1.101 50 N HN 0.220 nan 8.380 nan 0.000 0.488 51 L N -0.160 121.118 121.223 0.092 0.000 2.350 51 L HA 0.581 4.921 4.340 0.000 0.000 0.260 51 L C -0.198 176.632 176.870 -0.065 0.000 1.015 51 L CA -0.981 53.869 54.840 0.018 0.000 0.821 51 L CB 1.495 43.560 42.059 0.010 0.000 1.370 51 L HN 0.305 nan 8.230 nan 0.000 0.416 52 Q N 1.151 120.859 119.800 -0.153 0.000 2.307 52 Q HA 0.679 5.019 4.340 0.000 0.000 0.262 52 Q C -1.758 174.073 176.000 -0.282 0.000 0.961 52 Q CA -0.701 54.868 55.803 -0.390 0.000 0.882 52 Q CB 1.790 30.272 28.738 -0.426 0.000 1.264 52 Q HN 0.734 nan 8.270 nan 0.000 0.446 53 L N 4.231 125.265 121.223 -0.315 0.000 2.341 53 L HA 0.472 4.812 4.340 0.000 0.000 0.278 53 L C -0.813 175.960 176.870 -0.162 0.000 1.005 53 L CA -0.312 54.425 54.840 -0.171 0.000 0.818 53 L CB 1.730 43.727 42.059 -0.105 0.000 1.259 53 L HN 0.621 nan 8.230 nan 0.000 0.418 54 N N 3.211 121.854 118.700 -0.095 0.000 2.399 54 N HA 0.239 4.979 4.740 0.000 0.000 0.295 54 N C -0.654 174.844 175.510 -0.020 0.000 1.048 54 N CA -0.148 52.863 53.050 -0.065 0.000 0.886 54 N CB 1.381 39.836 38.487 -0.054 0.000 1.185 54 N HN 0.647 nan 8.380 nan 0.000 0.487 55 E N -0.205 119.992 120.200 -0.005 0.000 2.271 55 E HA -0.209 4.141 4.350 0.000 0.000 0.223 55 E C -0.882 175.745 176.600 0.045 0.000 1.223 55 E CA 0.299 56.711 56.400 0.021 0.000 0.704 55 E CB -1.063 28.651 29.700 0.024 0.000 1.194 55 E HN 0.620 nan 8.360 nan 0.000 0.375 56 A N 1.574 124.419 122.820 0.041 0.000 2.354 56 A HA 0.443 4.763 4.320 0.000 0.000 0.269 56 A C 0.114 177.776 177.584 0.130 0.000 1.109 56 A CA -0.075 52.012 52.037 0.084 0.000 0.800 56 A CB 0.828 19.851 19.000 0.039 0.000 1.045 56 A HN 0.319 nan 8.150 nan 0.000 0.489 57 E N 1.079 121.408 120.200 0.216 0.000 2.234 57 E HA 0.327 4.677 4.350 0.000 0.000 0.266 57 E C -0.920 175.874 176.600 0.322 0.000 0.877 57 E CA -0.424 56.112 56.400 0.227 0.000 0.758 57 E CB 1.299 31.179 29.700 0.300 0.000 1.170 57 E HN 0.749 nan 8.360 nan 0.000 0.415 58 E N 3.819 124.118 120.200 0.165 0.000 2.227 58 E HA 0.270 4.620 4.350 0.000 0.000 0.282 58 E C -1.398 175.104 176.600 -0.163 0.000 1.015 58 E CA -0.445 56.029 56.400 0.124 0.000 0.823 58 E CB 0.648 30.433 29.700 0.141 0.000 1.081 58 E HN 0.273 nan 8.360 nan 0.000 0.396 59 F N 3.060 122.900 119.950 -0.184 0.000 2.507 59 F HA 0.367 4.894 4.527 0.000 0.000 0.325 59 F C -0.496 175.124 175.800 -0.300 0.000 1.116 59 F CA -0.711 57.179 58.000 -0.182 0.000 0.930 59 F CB 1.917 40.841 39.000 -0.126 0.000 1.146 59 F HN 0.159 nan 8.300 nan 0.000 0.447 60 V N 3.134 122.871 119.914 -0.295 0.000 2.487 60 V HA 0.585 4.705 4.120 0.000 0.000 0.298 60 V C 0.295 176.304 176.094 -0.141 0.000 1.028 60 V CA -0.853 61.250 62.300 -0.329 0.000 0.860 60 V CB 1.235 32.650 31.823 -0.681 0.000 0.991 60 V HN 0.991 nan 8.190 nan 0.000 0.427 61 A N 4.010 126.785 122.820 -0.075 0.000 2.771 61 A HA -0.046 4.274 4.320 0.000 0.000 0.294 61 A C 1.745 179.351 177.584 0.037 0.000 1.500 61 A CA 1.589 53.616 52.037 -0.016 0.000 0.829 61 A CB -1.556 17.439 19.000 -0.009 0.000 0.998 61 A HN 2.680 nan 8.150 nan 0.000 0.526 62 G N -4.158 104.698 108.800 0.094 0.000 2.157 62 G HA2 0.040 4.000 3.960 0.000 0.000 0.248 62 G HA3 0.040 4.000 3.960 0.000 0.000 0.248 62 G C 0.215 175.303 174.900 0.313 0.000 0.979 62 G CA 0.428 45.641 45.100 0.189 0.000 0.650 62 G HN 1.770 nan 8.290 nan 0.000 0.529 63 V N 0.976 121.006 119.914 0.193 0.000 2.513 63 V HA 0.711 4.831 4.120 0.000 0.000 0.299 63 V C 0.963 176.940 176.094 -0.195 0.000 1.035 63 V CA -0.016 62.343 62.300 0.098 0.000 0.889 63 V CB 1.736 33.620 31.823 0.102 0.000 0.988 63 V HN 0.577 nan 8.190 nan 0.000 0.440 64 S N 3.038 118.479 115.700 -0.432 0.000 2.533 64 S HA 0.131 4.601 4.470 0.000 0.000 0.282 64 S C 0.543 175.034 174.600 -0.181 0.000 1.304 64 S CA 0.016 57.732 58.200 -0.807 0.000 1.063 64 S CB -0.109 62.739 63.200 -0.586 0.000 0.881 64 S HN 0.835 nan 8.310 nan 0.000 0.493 65 H N 3.143 121.990 119.070 -0.371 0.000 2.469 65 H HA 0.386 4.942 4.556 0.000 0.000 0.286 65 H C 0.911 176.161 175.328 -0.130 0.000 1.106 65 H CA -0.191 55.749 56.048 -0.179 0.000 1.055 65 H CB 0.248 29.942 29.762 -0.113 0.000 1.618 65 H HN 0.969 nan 8.280 nan 0.000 0.559 66 G N 0.487 109.254 108.800 -0.055 0.000 2.423 66 G HA2 -0.178 3.782 3.960 0.000 0.000 0.684 66 G HA3 -0.178 3.782 3.960 0.000 0.000 0.684 66 G C -0.718 174.181 174.900 -0.001 0.000 1.309 66 G CA -1.006 44.080 45.100 -0.024 0.000 0.950 66 G HN 0.085 nan 8.290 nan 0.000 0.587 67 T N 0.979 115.544 114.554 0.019 0.000 2.829 67 T HA 0.677 5.027 4.350 0.000 0.000 0.282 67 T C 0.653 175.381 174.700 0.047 0.000 0.990 67 T CA -0.285 61.839 62.100 0.040 0.000 1.028 67 T CB 1.200 70.087 68.868 0.033 0.000 0.951 67 T HN 0.597 nan 8.240 nan 0.000 0.460 68 L N 1.201 122.458 121.223 0.057 0.000 2.331 68 L HA 0.685 5.025 4.340 0.000 0.000 0.268 68 L C 1.517 178.406 176.870 0.032 0.000 1.015 68 L CA -0.982 53.883 54.840 0.041 0.000 0.807 68 L CB 0.899 42.976 42.059 0.030 0.000 1.293 68 L HN 0.792 nan 8.230 nan 0.000 0.451 69 G N -0.426 108.390 108.800 0.027 0.000 2.832 69 G HA2 0.086 4.046 3.960 0.000 0.000 0.187 69 G HA3 0.086 4.046 3.960 0.000 0.000 0.187 69 G C -0.030 174.875 174.900 0.008 0.000 1.817 69 G CA -0.167 44.947 45.100 0.024 0.000 0.896 69 G HN 0.530 nan 8.290 nan 0.000 0.453 70 E N 0.756 120.963 120.200 0.013 0.000 2.216 70 E HA 0.438 4.788 4.350 0.000 0.000 0.279 70 E C -0.361 176.228 176.600 -0.017 0.000 0.997 70 E CA -0.225 56.151 56.400 -0.040 0.000 0.817 70 E CB 1.989 31.684 29.700 -0.009 0.000 1.096 70 E HN 0.483 nan 8.360 nan 0.000 0.393 71 I N -1.274 119.214 120.570 -0.136 0.000 2.785 71 I HA 0.570 4.740 4.170 0.000 0.000 0.302 71 I C -1.066 174.915 176.117 -0.226 0.000 1.069 71 I CA -1.084 60.186 61.300 -0.050 0.000 1.045 71 I CB 1.561 39.493 38.000 -0.114 0.000 1.236 71 I HN 0.142 nan 8.210 nan 0.000 0.429 72 F N 4.638 124.560 119.950 -0.047 0.000 2.449 72 F HA 0.635 5.162 4.527 -0.000 0.000 0.342 72 F C -0.062 175.719 175.800 -0.031 0.000 1.127 72 F CA -0.636 57.349 58.000 -0.025 0.000 0.975 72 F CB 1.687 40.679 39.000 -0.013 0.000 1.146 72 F HN 0.241 nan 8.300 nan 0.000 0.444 73 I N 3.725 124.352 120.570 0.094 0.000 2.493 73 I HA 0.457 4.627 4.170 0.000 0.000 0.298 73 I C -0.089 176.097 176.117 0.115 0.000 0.998 73 I CA -1.092 60.246 61.300 0.063 0.000 1.137 73 I CB 1.677 39.689 38.000 0.020 0.000 1.310 73 I HN 0.375 nan 8.210 nan 0.000 0.445 74 R N 3.561 124.131 120.500 0.118 0.000 2.229 74 R HA 0.204 4.544 4.340 0.000 0.000 0.328 74 R C 1.004 177.392 176.300 0.146 0.000 1.009 74 R CA -0.288 55.897 56.100 0.140 0.000 0.864 74 R CB 1.387 31.762 30.300 0.124 0.000 1.085 74 R HN 1.057 nan 8.270 nan 0.000 0.453 75 C N 2.905 122.315 119.300 0.184 0.000 2.294 75 C HA -0.307 4.153 4.460 0.000 0.000 0.265 75 C C 1.847 176.875 174.990 0.064 0.000 1.115 75 C CA 1.533 60.648 59.018 0.163 0.000 1.809 75 C CB -1.362 26.488 27.740 0.184 0.000 2.010 75 C HN 0.888 nan 8.230 nan 0.000 0.425 76 N N 2.224 120.965 118.700 0.068 0.000 2.089 76 N HA -0.209 4.531 4.740 0.000 0.000 0.198 76 N C 1.138 176.685 175.510 0.062 0.000 1.017 76 N CA 1.970 55.049 53.050 0.047 0.000 0.880 76 N CB -0.585 37.945 38.487 0.072 0.000 1.042 76 N HN 0.715 nan 8.380 nan 0.000 0.446 77 N N 0.807 119.570 118.700 0.106 0.000 2.571 77 N HA -0.010 4.730 4.740 0.000 0.000 0.189 77 N C -0.373 175.150 175.510 0.022 0.000 1.154 77 N CA 0.339 53.478 53.050 0.149 0.000 0.907 77 N CB 0.267 38.889 38.487 0.226 0.000 0.977 77 N HN 0.066 nan 8.380 nan 0.000 0.449 78 V N 2.055 121.966 119.914 -0.004 0.000 2.407 78 V HA 0.088 4.208 4.120 0.000 0.000 0.278 78 V C 1.220 177.244 176.094 -0.116 0.000 1.037 78 V CA -0.403 61.862 62.300 -0.059 0.000 0.900 78 V CB 1.808 33.631 31.823 -0.000 0.000 0.983 78 V HN 0.004 nan 8.190 nan 0.000 0.459 79 L N 5.983 127.108 121.223 -0.164 0.000 2.130 79 L HA 0.293 4.633 4.340 0.000 0.000 0.200 79 L C 0.262 177.134 176.870 0.003 0.000 1.075 79 L CA 1.503 56.268 54.840 -0.124 0.000 0.768 79 L CB -0.038 41.893 42.059 -0.214 0.000 0.933 79 L HN 0.790 nan 8.230 nan 0.000 0.451 80 Y N -2.845 117.432 120.300 -0.038 0.000 2.750 80 Y HA 0.660 5.210 4.550 0.000 0.000 0.335 80 Y C -1.320 174.618 175.900 0.063 0.000 1.252 80 Y CA -2.421 55.686 58.100 0.011 0.000 1.064 80 Y CB 0.400 38.856 38.460 -0.006 0.000 1.321 80 Y HN -0.144 nan 8.280 nan 0.000 0.451 81 I N 2.216 123.071 120.570 0.475 0.000 2.647 81 I HA 0.675 4.845 4.170 0.000 0.000 0.295 81 I C -0.972 175.310 176.117 0.274 0.000 1.078 81 I CA -1.108 60.382 61.300 0.317 0.000 1.048 81 I CB 2.560 40.694 38.000 0.224 0.000 1.239 81 I HN 0.829 nan 8.210 nan 0.000 0.421 82 R N 3.018 123.639 120.500 0.201 0.000 2.808 82 R HA 0.595 4.935 4.340 0.000 0.000 0.272 82 R C -1.170 175.158 176.300 0.047 0.000 0.995 82 R CA -0.939 55.220 56.100 0.097 0.000 0.917 82 R CB 2.062 32.419 30.300 0.094 0.000 1.217 82 R HN 0.553 nan 8.270 nan 0.000 0.471 83 E N 2.614 122.818 120.200 0.007 0.000 2.229 83 E HA 0.194 4.544 4.350 0.000 0.000 0.283 83 E C -0.733 175.868 176.600 0.001 0.000 1.030 83 E CA -0.643 55.757 56.400 -0.001 0.000 0.836 83 E CB 0.918 30.598 29.700 -0.033 0.000 1.068 83 E HN 0.453 nan 8.360 nan 0.000 0.401 84 L N 6.686 127.912 121.223 0.006 0.000 2.380 84 L HA 0.252 4.593 4.340 0.000 0.000 0.273 84 L C -1.749 175.118 176.870 -0.005 0.000 1.138 84 L CA -2.035 52.796 54.840 -0.014 0.000 0.832 84 L CB 0.488 42.529 42.059 -0.030 0.000 1.124 84 L HN 0.542 nan 8.230 nan 0.000 0.454 85 P HA -0.044 nan 4.420 nan 0.000 0.257 85 P C -0.443 176.855 177.300 -0.002 0.000 1.189 85 P CA 0.034 63.129 63.100 -0.009 0.000 0.780 85 P CB -0.178 31.512 31.700 -0.017 0.000 0.772 86 N N 0.000 118.706 118.700 0.010 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.057 53.050 0.012 0.000 0.000 86 N CB 0.000 38.498 38.487 0.018 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000