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 1utd_1_A DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.046 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.883 68.868 0.026 0.000 0.000 6 N N 2.139 120.871 118.700 0.053 0.000 2.558 6 N HA 0.294 5.034 4.740 0.001 0.000 0.281 6 N C 0.673 176.241 175.510 0.097 0.000 1.219 6 N CA -0.028 53.064 53.050 0.070 0.000 0.942 6 N CB 0.353 38.874 38.487 0.056 0.000 1.241 6 N HN 0.655 nan 8.380 nan 0.000 0.511 7 S N -1.053 114.717 115.700 0.116 0.000 2.641 7 S HA 0.182 4.652 4.470 0.001 0.000 0.261 7 S C 0.200 174.923 174.600 0.205 0.000 1.257 7 S CA -0.724 57.564 58.200 0.146 0.000 0.983 7 S CB 1.144 64.445 63.200 0.169 0.000 0.990 7 S HN 0.094 nan 8.310 nan 0.000 0.572 8 D N 0.222 120.757 120.400 0.224 0.000 2.371 8 D HA 0.488 5.128 4.640 0.001 0.000 0.242 8 D C -0.376 176.076 176.300 0.253 0.000 1.218 8 D CA 0.023 54.141 54.000 0.196 0.000 0.945 8 D CB 0.578 41.449 40.800 0.117 0.000 1.137 8 D HN 0.533 nan 8.370 nan 0.000 0.464 9 F N -1.184 118.777 119.950 0.018 0.000 2.643 9 F HA 0.585 5.113 4.527 0.001 0.000 0.314 9 F C -1.045 174.693 175.800 -0.104 0.000 1.096 9 F CA -1.209 56.735 58.000 -0.093 0.000 0.953 9 F CB 0.876 39.836 39.000 -0.067 0.000 1.345 9 F HN 0.081 nan 8.300 nan 0.000 0.468 10 V N -0.016 119.907 119.914 0.015 0.000 2.823 10 V HA 0.872 4.992 4.120 0.001 0.000 0.312 10 V C -1.363 174.808 176.094 0.128 0.000 1.072 10 V CA -1.009 61.263 62.300 -0.046 0.000 0.937 10 V CB 1.281 33.031 31.823 -0.121 0.000 1.013 10 V HN 0.873 nan 8.190 nan 0.000 0.430 11 V N 5.289 125.263 119.914 0.101 0.000 2.398 11 V HA 0.595 4.716 4.120 0.001 0.000 0.286 11 V C -0.373 175.759 176.094 0.064 0.000 1.026 11 V CA -0.227 62.148 62.300 0.124 0.000 0.868 11 V CB 1.285 33.205 31.823 0.162 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.443 12 I N 4.821 125.423 120.570 0.054 0.000 2.436 12 I HA 0.478 4.649 4.170 0.001 0.000 0.289 12 I C -0.208 175.946 176.117 0.061 0.000 1.010 12 I CA -0.308 61.019 61.300 0.045 0.000 1.098 12 I CB 1.749 39.757 38.000 0.013 0.000 1.266 12 I HN 0.480 nan 8.210 nan 0.000 0.434 13 K N 5.631 126.087 120.400 0.093 0.000 2.367 13 K HA 0.779 5.099 4.320 0.001 0.000 0.263 13 K C -0.507 176.133 176.600 0.067 0.000 1.000 13 K CA -0.599 55.735 56.287 0.078 0.000 0.891 13 K CB 1.340 33.895 32.500 0.091 0.000 1.117 13 K HN 0.766 nan 8.250 nan 0.000 0.443 14 A N 5.087 127.929 122.820 0.036 0.000 2.520 14 A HA 0.139 4.460 4.320 0.001 0.000 0.245 14 A C 0.635 178.233 177.584 0.025 0.000 1.072 14 A CA -0.046 52.006 52.037 0.026 0.000 0.761 14 A CB -0.033 18.973 19.000 0.010 0.000 1.004 14 A HN 0.937 nan 8.150 nan 0.000 0.499 15 L N 1.408 122.649 121.223 0.029 0.000 2.640 15 L HA 0.214 4.555 4.340 0.001 0.000 0.230 15 L C 0.818 177.694 176.870 0.011 0.000 1.123 15 L CA 0.279 55.132 54.840 0.021 0.000 0.900 15 L CB -0.413 41.668 42.059 0.036 0.000 1.146 15 L HN 0.965 nan 8.230 nan 0.000 0.484 16 E N -2.204 118.001 120.200 0.009 0.000 2.445 16 E HA 0.293 4.644 4.350 0.001 0.000 0.279 16 E C -1.495 175.105 176.600 0.000 0.000 1.018 16 E CA -0.999 55.403 56.400 0.003 0.000 0.816 16 E CB 1.018 30.720 29.700 0.004 0.000 1.356 16 E HN -0.237 nan 8.360 nan 0.000 0.462 17 D N -0.238 120.161 120.400 -0.002 0.000 2.382 17 D HA 0.343 4.983 4.640 0.001 0.000 0.240 17 D C 0.984 177.280 176.300 -0.007 0.000 1.146 17 D CA 1.739 55.736 54.000 -0.005 0.000 0.897 17 D CB 0.998 41.795 40.800 -0.005 0.000 1.197 17 D HN 0.848 nan 8.370 nan 0.000 0.432 18 G N 0.226 109.020 108.800 -0.011 0.000 2.143 18 G HA2 -0.250 3.710 3.960 0.001 0.000 0.249 18 G HA3 -0.250 3.710 3.960 0.001 0.000 0.249 18 G C 0.338 175.224 174.900 -0.023 0.000 0.981 18 G CA 0.137 45.227 45.100 -0.017 0.000 0.665 18 G HN 0.487 nan 8.290 nan 0.000 0.528 19 V N 1.435 121.338 119.914 -0.020 0.000 2.673 19 V HA 0.206 4.326 4.120 0.001 0.000 0.303 19 V C 0.452 176.520 176.094 -0.044 0.000 1.046 19 V CA -0.071 62.214 62.300 -0.025 0.000 1.126 19 V CB 1.011 32.825 31.823 -0.014 0.000 0.934 19 V HN 0.423 nan 8.190 nan 0.000 0.487 20 N N 3.457 122.120 118.700 -0.062 0.000 2.392 20 N HA 0.406 5.147 4.740 0.001 0.000 0.283 20 N C -0.927 174.516 175.510 -0.112 0.000 1.003 20 N CA -0.375 52.617 53.050 -0.098 0.000 0.892 20 N CB 2.161 40.574 38.487 -0.124 0.000 1.193 20 N HN 0.365 nan 8.380 nan 0.000 0.487 21 V N 4.026 123.874 119.914 -0.111 0.000 2.328 21 V HA 0.439 4.559 4.120 0.001 0.000 0.278 21 V C 0.357 176.351 176.094 -0.167 0.000 1.021 21 V CA -0.563 61.669 62.300 -0.113 0.000 0.838 21 V CB 0.614 32.401 31.823 -0.061 0.000 0.999 21 V HN 0.489 nan 8.190 nan 0.000 0.447 22 I N 3.980 124.404 120.570 -0.244 0.000 2.354 22 I HA 0.573 4.743 4.170 0.001 0.000 0.292 22 I C 0.890 176.828 176.117 -0.297 0.000 0.989 22 I CA -0.312 60.761 61.300 -0.378 0.000 1.188 22 I CB 1.796 39.370 38.000 -0.710 0.000 1.342 22 I HN 0.667 nan 8.210 nan 0.000 0.457 23 G N 6.598 115.212 108.800 -0.311 0.000 2.338 23 G HA2 0.590 4.550 3.960 0.001 0.000 0.298 23 G HA3 0.590 4.550 3.960 0.001 0.000 0.298 23 G C -0.838 173.920 174.900 -0.237 0.000 1.140 23 G CA -0.379 44.555 45.100 -0.276 0.000 0.860 23 G HN 0.292 nan 8.290 nan 0.000 0.470 24 L N 2.012 123.289 121.223 0.090 0.000 2.307 24 L HA 0.365 4.705 4.340 0.001 0.000 0.282 24 L C 1.260 178.340 176.870 0.350 0.000 1.051 24 L CA -0.455 54.540 54.840 0.259 0.000 0.804 24 L CB 1.636 43.851 42.059 0.260 0.000 1.197 24 L HN 0.672 nan 8.230 nan 0.000 0.431 25 T N 0.481 115.267 114.554 0.386 0.000 2.928 25 T HA 0.165 4.516 4.350 0.001 0.000 0.305 25 T C 0.370 175.184 174.700 0.190 0.000 1.035 25 T CA -0.585 61.707 62.100 0.320 0.000 1.145 25 T CB 0.334 69.343 68.868 0.235 0.000 0.963 25 T HN 0.559 nan 8.240 nan 0.000 0.545 26 R N 1.691 122.275 120.500 0.140 0.000 2.543 26 R HA 0.508 4.849 4.340 0.001 0.000 0.277 26 R C 0.793 177.118 176.300 0.041 0.000 1.074 26 R CA 0.982 57.124 56.100 0.070 0.000 1.076 26 R CB -0.304 30.008 30.300 0.021 0.000 0.993 26 R HN 1.193 nan 8.270 nan 0.000 0.459 27 G N 1.129 109.946 108.800 0.028 0.000 2.316 27 G HA2 -0.015 3.945 3.960 0.001 0.000 0.349 27 G HA3 -0.015 3.945 3.960 0.001 0.000 0.349 27 G C 0.098 175.010 174.900 0.020 0.000 1.274 27 G CA -0.189 44.920 45.100 0.016 0.000 1.018 27 G HN 0.694 nan 8.290 nan 0.000 0.486 28 A N -0.613 122.216 122.820 0.015 0.000 1.972 28 A HA 0.281 4.601 4.320 0.001 0.000 0.219 28 A C 1.119 178.715 177.584 0.018 0.000 1.169 28 A CA 2.520 54.565 52.037 0.013 0.000 0.635 28 A CB -0.544 18.461 19.000 0.009 0.000 0.810 28 A HN 1.085 nan 8.150 nan 0.000 0.446 29 D N -0.749 119.667 120.400 0.026 0.000 2.225 29 D HA 0.448 5.088 4.640 0.001 0.000 0.248 29 D C -0.833 175.495 176.300 0.047 0.000 1.096 29 D CA 0.043 54.061 54.000 0.031 0.000 0.863 29 D CB 0.873 41.693 40.800 0.033 0.000 1.156 29 D HN 0.031 nan 8.370 nan 0.000 0.450 30 T N 4.449 119.026 114.554 0.038 0.000 2.833 30 T HA 0.534 4.885 4.350 0.001 0.000 0.297 30 T C -0.439 174.275 174.700 0.023 0.000 1.015 30 T CA -0.823 61.309 62.100 0.054 0.000 0.963 30 T CB 0.712 69.607 68.868 0.045 0.000 0.955 30 T HN 0.543 nan 8.240 nan 0.000 0.449 31 R N 1.109 121.649 120.500 0.066 0.000 2.752 31 R HA 0.649 4.990 4.340 0.001 0.000 0.271 31 R C -1.620 174.787 176.300 0.179 0.000 1.026 31 R CA -1.015 55.082 56.100 -0.004 0.000 0.901 31 R CB 0.739 31.039 30.300 -0.001 0.000 1.243 31 R HN 0.189 nan 8.270 nan 0.000 0.463 32 F N 2.151 122.121 119.950 0.034 0.000 2.456 32 F HA 0.237 4.765 4.527 0.001 0.000 0.358 32 F C 1.329 177.144 175.800 0.025 0.000 1.095 32 F CA -0.618 57.372 58.000 -0.017 0.000 1.216 32 F CB 0.789 39.765 39.000 -0.041 0.000 1.125 32 F HN 0.801 nan 8.300 nan 0.000 0.549 33 H N -0.814 118.410 119.070 0.256 0.000 2.729 33 H HA 0.253 4.810 4.556 0.001 0.000 0.263 33 H C -0.326 175.124 175.328 0.203 0.000 0.961 33 H CA 0.207 56.365 56.048 0.184 0.000 1.217 33 H CB 0.206 30.058 29.762 0.150 0.000 1.447 33 H HN 0.582 nan 8.280 nan 0.000 0.496 34 H N -0.287 118.637 119.070 -0.242 0.000 3.086 34 H HA 0.471 5.027 4.556 0.001 0.000 0.353 34 H C -1.639 173.583 175.328 -0.177 0.000 1.134 34 H CA -0.710 55.277 56.048 -0.102 0.000 1.248 34 H CB 1.993 31.766 29.762 0.020 0.000 1.878 34 H HN 0.178 nan 8.280 nan 0.000 0.527 35 S N 3.498 118.801 115.700 -0.661 0.000 2.474 35 S HA 0.325 4.796 4.470 0.001 0.000 0.321 35 S C -0.859 173.347 174.600 -0.656 0.000 1.080 35 S CA -0.691 57.196 58.200 -0.521 0.000 1.106 35 S CB 0.816 63.824 63.200 -0.320 0.000 0.984 35 S HN 0.640 nan 8.310 nan 0.000 0.464 36 E N 3.602 123.609 120.200 -0.321 0.000 2.146 36 E HA 0.295 4.645 4.350 0.001 0.000 0.282 36 E C -0.628 175.924 176.600 -0.080 0.000 0.989 36 E CA -0.441 55.905 56.400 -0.090 0.000 0.799 36 E CB 0.749 30.523 29.700 0.124 0.000 1.088 36 E HN 0.440 nan 8.360 nan 0.000 0.397 37 K N 5.028 125.391 120.400 -0.061 0.000 2.234 37 K HA 0.315 4.636 4.320 0.001 0.000 0.282 37 K C -0.835 175.753 176.600 -0.020 0.000 1.039 37 K CA -0.468 55.792 56.287 -0.046 0.000 0.928 37 K CB 0.483 32.958 32.500 -0.043 0.000 1.039 37 K HN 0.632 nan 8.250 nan 0.000 0.470 38 L N 3.998 125.209 121.223 -0.019 0.000 2.356 38 L HA 0.314 4.654 4.340 0.001 0.000 0.277 38 L C -0.075 176.790 176.870 -0.008 0.000 0.996 38 L CA -0.823 54.012 54.840 -0.008 0.000 0.822 38 L CB 1.840 43.896 42.059 -0.005 0.000 1.256 38 L HN 0.579 nan 8.230 nan 0.000 0.413 39 D N 2.058 122.455 120.400 -0.005 0.000 2.437 39 D HA 0.165 4.806 4.640 0.001 0.000 0.259 39 D C -0.162 176.137 176.300 -0.002 0.000 1.118 39 D CA -0.555 53.442 54.000 -0.004 0.000 1.017 39 D CB 1.297 42.095 40.800 -0.005 0.000 1.120 39 D HN 0.272 nan 8.370 nan 0.000 0.541 40 K N -0.152 120.246 120.400 -0.003 0.000 2.472 40 K HA 0.188 4.508 4.320 0.001 0.000 0.280 40 K C 0.868 177.466 176.600 -0.003 0.000 1.028 40 K CA 0.828 57.113 56.287 -0.002 0.000 1.045 40 K CB 0.030 32.528 32.500 -0.003 0.000 0.902 40 K HN 0.613 nan 8.250 nan 0.000 0.478 41 G N 2.899 111.697 108.800 -0.003 0.000 2.225 41 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 41 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 41 G C -0.195 174.704 174.900 -0.003 0.000 0.988 41 G CA 0.227 45.323 45.100 -0.006 0.000 0.625 41 G HN 0.687 nan 8.290 nan 0.000 0.527 42 E N -0.136 120.065 120.200 0.001 0.000 2.383 42 E HA 0.490 4.840 4.350 0.001 0.000 0.264 42 E C -0.239 176.367 176.600 0.009 0.000 1.050 42 E CA -0.194 56.207 56.400 0.003 0.000 0.896 42 E CB 1.893 31.594 29.700 0.001 0.000 0.982 42 E HN 0.132 nan 8.360 nan 0.000 0.424 43 V N 3.583 123.502 119.914 0.009 0.000 2.487 43 V HA 0.271 4.391 4.120 0.001 0.000 0.298 43 V C -0.857 175.243 176.094 0.011 0.000 1.028 43 V CA -0.796 61.515 62.300 0.018 0.000 0.860 43 V CB 1.584 33.420 31.823 0.021 0.000 0.991 43 V HN 0.417 nan 8.190 nan 0.000 0.427 44 L N 6.557 127.789 121.223 0.015 0.000 2.322 44 L HA 0.723 5.064 4.340 0.001 0.000 0.281 44 L C -0.809 176.071 176.870 0.015 0.000 1.014 44 L CA 0.031 54.875 54.840 0.007 0.000 0.815 44 L CB 1.522 43.583 42.059 0.005 0.000 1.247 44 L HN 0.561 nan 8.230 nan 0.000 0.421 45 I N 5.169 125.738 120.570 -0.002 0.000 2.382 45 I HA 0.740 4.910 4.170 0.001 0.000 0.286 45 I C -0.317 175.789 176.117 -0.020 0.000 1.002 45 I CA -0.201 61.104 61.300 0.008 0.000 1.135 45 I CB 1.744 39.700 38.000 -0.073 0.000 1.288 45 I HN 0.705 nan 8.210 nan 0.000 0.448 46 A N 5.895 128.725 122.820 0.018 0.000 2.359 46 A HA 0.677 4.997 4.320 0.001 0.000 0.303 46 A C -0.659 176.899 177.584 -0.044 0.000 1.066 46 A CA -0.633 51.384 52.037 -0.034 0.000 0.730 46 A CB 1.074 20.035 19.000 -0.065 0.000 1.211 46 A HN 0.662 nan 8.150 nan 0.000 0.439 47 Q N 0.645 120.426 119.800 -0.032 0.000 2.312 47 Q HA 0.438 4.779 4.340 0.001 0.000 0.236 47 Q C -1.092 174.827 176.000 -0.135 0.000 0.965 47 Q CA -0.177 55.620 55.803 -0.011 0.000 0.894 47 Q CB 0.910 29.685 28.738 0.061 0.000 1.225 47 Q HN 0.650 nan 8.270 nan 0.000 0.478 48 F N 0.896 120.905 119.950 0.098 0.000 2.429 48 F HA 0.215 4.742 4.527 0.001 0.000 0.348 48 F C 0.998 176.840 175.800 0.070 0.000 1.109 48 F CA 0.132 58.178 58.000 0.078 0.000 1.232 48 F CB 0.940 39.973 39.000 0.056 0.000 1.157 48 F HN 0.491 nan 8.300 nan 0.000 0.564 49 T N -1.845 112.864 114.554 0.259 0.000 2.754 49 T HA 0.253 4.604 4.350 0.001 0.000 0.296 49 T C 0.703 175.459 174.700 0.092 0.000 1.205 49 T CA -0.703 61.488 62.100 0.151 0.000 1.009 49 T CB 1.316 70.269 68.868 0.140 0.000 1.368 49 T HN 0.628 nan 8.240 nan 0.000 0.509 50 E N -0.248 119.962 120.200 0.016 0.000 2.171 50 E HA -0.253 4.097 4.350 0.001 0.000 0.197 50 E C 1.203 177.616 176.600 -0.312 0.000 0.997 50 E CA 1.812 58.119 56.400 -0.156 0.000 0.810 50 E CB -0.217 29.343 29.700 -0.233 0.000 0.738 50 E HN 0.768 nan 8.360 nan 0.000 0.467 51 H N -1.584 117.489 119.070 0.005 0.000 2.592 51 H HA 0.232 4.788 4.556 0.001 0.000 0.265 51 H C -0.391 174.959 175.328 0.037 0.000 0.955 51 H CA 0.800 56.813 56.048 -0.058 0.000 1.175 51 H CB 1.054 30.688 29.762 -0.214 0.000 1.433 51 H HN -0.098 nan 8.280 nan 0.000 0.537 52 T N -0.000 114.701 114.554 0.245 0.000 2.864 52 T HA 0.203 4.554 4.350 0.001 0.000 0.299 52 T C 0.389 175.307 174.700 0.363 0.000 1.011 52 T CA -0.531 61.787 62.100 0.363 0.000 0.975 52 T CB 1.290 70.380 68.868 0.370 0.000 0.962 52 T HN 0.269 nan 8.240 nan 0.000 0.448 53 S N 0.866 116.750 115.700 0.306 0.000 2.559 53 S HA 0.676 5.146 4.470 0.001 0.000 0.226 53 S C 0.437 175.172 174.600 0.225 0.000 1.000 53 S CA -0.369 57.963 58.200 0.219 0.000 0.948 53 S CB 0.471 63.716 63.200 0.074 0.000 0.870 53 S HN 0.897 nan 8.310 nan 0.000 0.497 54 A N 0.772 123.817 122.820 0.376 0.000 2.589 54 A HA 0.775 5.095 4.320 0.001 0.000 0.296 54 A C -1.553 176.211 177.584 0.301 0.000 1.062 54 A CA -0.699 51.559 52.037 0.369 0.000 0.686 54 A CB 0.982 20.099 19.000 0.196 0.000 1.282 54 A HN 0.367 nan 8.150 nan 0.000 0.404 55 I N 1.206 121.921 120.570 0.242 0.000 2.499 55 I HA 0.422 4.593 4.170 0.001 0.000 0.288 55 I C -0.288 175.843 176.117 0.022 0.000 1.048 55 I CA -0.401 60.934 61.300 0.059 0.000 1.062 55 I CB 2.299 40.263 38.000 -0.060 0.000 1.238 55 I HN 0.685 nan 8.210 nan 0.000 0.426 56 K N 5.593 125.954 120.400 -0.065 0.000 2.244 56 K HA 0.724 5.044 4.320 0.001 0.000 0.260 56 K C -1.474 175.059 176.600 -0.111 0.000 0.951 56 K CA -0.552 55.686 56.287 -0.082 0.000 0.826 56 K CB 1.805 34.221 32.500 -0.139 0.000 1.108 56 K HN 0.372 nan 8.250 nan 0.000 0.433 57 V N 4.997 124.872 119.914 -0.066 0.000 2.417 57 V HA 0.474 4.594 4.120 0.001 0.000 0.291 57 V C -0.328 175.735 176.094 -0.052 0.000 1.024 57 V CA -0.842 61.420 62.300 -0.063 0.000 0.861 57 V CB 1.392 33.192 31.823 -0.039 0.000 0.985 57 V HN 0.750 nan 8.190 nan 0.000 0.436 58 R N 3.152 123.615 120.500 -0.062 0.000 2.437 58 R HA 0.750 5.090 4.340 0.001 0.000 0.310 58 R C 0.256 176.537 176.300 -0.030 0.000 0.955 58 R CA -0.092 55.983 56.100 -0.043 0.000 0.851 58 R CB 1.995 32.263 30.300 -0.054 0.000 1.161 58 R HN 1.116 nan 8.270 nan 0.000 0.446 59 G N 2.028 110.819 108.800 -0.015 0.000 2.541 59 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 59 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 59 G C -1.262 173.639 174.900 0.001 0.000 1.286 59 G CA -0.960 44.135 45.100 -0.008 0.000 0.894 59 G HN 0.491 nan 8.290 nan 0.000 0.575 60 K N 0.263 120.668 120.400 0.008 0.000 2.316 60 K HA 0.636 4.957 4.320 0.001 0.000 0.289 60 K C 0.200 176.820 176.600 0.032 0.000 1.070 60 K CA 0.351 56.651 56.287 0.021 0.000 0.928 60 K CB 0.354 32.867 32.500 0.022 0.000 1.039 60 K HN 1.573 nan 8.250 nan 0.000 0.480 61 A N 4.237 127.085 122.820 0.046 0.000 2.574 61 A HA 0.310 4.630 4.320 0.001 0.000 0.297 61 A C -2.186 175.469 177.584 0.118 0.000 1.062 61 A CA -0.717 51.361 52.037 0.069 0.000 0.686 61 A CB 0.818 19.840 19.000 0.036 0.000 1.285 61 A HN 0.719 nan 8.150 nan 0.000 0.403 62 Y N 1.638 121.938 120.300 -0.001 0.000 2.335 62 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 62 Y C -0.531 175.371 175.900 0.003 0.000 0.987 62 Y CA -0.374 57.727 58.100 0.002 0.000 1.140 62 Y CB 0.796 39.258 38.460 0.004 0.000 1.173 62 Y HN 0.528 nan 8.280 nan 0.000 0.486 63 I N 5.988 126.428 120.570 -0.215 0.000 2.433 63 I HA 0.347 4.517 4.170 0.001 0.000 0.292 63 I C -0.951 175.051 176.117 -0.191 0.000 1.001 63 I CA -0.771 60.455 61.300 -0.124 0.000 1.119 63 I CB 1.924 39.871 38.000 -0.088 0.000 1.289 63 I HN 0.494 nan 8.210 nan 0.000 0.438 64 Q N 4.473 124.224 119.800 -0.081 0.000 2.316 64 Q HA 0.585 4.925 4.340 0.001 0.000 0.264 64 Q C -0.457 175.477 176.000 -0.111 0.000 0.987 64 Q CA -0.768 54.983 55.803 -0.085 0.000 0.852 64 Q CB 2.538 31.270 28.738 -0.010 0.000 1.287 64 Q HN 0.765 nan 8.270 nan 0.000 0.448 65 T N -2.404 112.064 114.554 -0.143 0.000 2.858 65 T HA 0.365 4.715 4.350 0.001 0.000 0.285 65 T C 0.710 175.249 174.700 -0.268 0.000 1.052 65 T CA -0.941 61.021 62.100 -0.231 0.000 1.009 65 T CB 1.436 70.193 68.868 -0.186 0.000 1.241 65 T HN 0.669 nan 8.240 nan 0.000 0.542 66 R N -0.454 119.811 120.500 -0.392 0.000 2.211 66 R HA -0.162 4.179 4.340 0.001 0.000 0.240 66 R C 1.277 177.419 176.300 -0.263 0.000 1.144 66 R CA 1.620 57.506 56.100 -0.357 0.000 0.992 66 R CB -0.399 29.645 30.300 -0.427 0.000 0.869 66 R HN 0.672 nan 8.270 nan 0.000 0.462 67 H N -1.433 117.599 119.070 -0.064 0.000 2.539 67 H HA 0.298 4.854 4.556 0.001 0.000 0.269 67 H C 1.080 176.378 175.328 -0.049 0.000 0.980 67 H CA 0.813 56.833 56.048 -0.047 0.000 1.152 67 H CB 0.780 30.520 29.762 -0.037 0.000 1.407 67 H HN 0.470 nan 8.280 nan 0.000 0.564 68 G N -0.005 108.799 108.800 0.008 0.000 2.306 68 G HA2 -0.149 3.812 3.960 0.001 0.000 0.262 68 G HA3 -0.149 3.812 3.960 0.001 0.000 0.262 68 G C -1.243 173.617 174.900 -0.066 0.000 1.263 68 G CA -0.400 44.689 45.100 -0.018 0.000 1.088 68 G HN 0.100 nan 8.290 nan 0.000 0.489 69 V N 0.625 120.481 119.914 -0.096 0.000 2.509 69 V HA 0.718 4.839 4.120 0.001 0.000 0.284 69 V C 0.353 176.330 176.094 -0.194 0.000 1.047 69 V CA 0.032 62.202 62.300 -0.217 0.000 0.952 69 V CB 1.237 32.895 31.823 -0.274 0.000 0.988 69 V HN 0.914 nan 8.190 nan 0.000 0.469 70 I N 3.553 123.979 120.570 -0.239 0.000 2.969 70 I HA 0.565 4.735 4.170 0.001 0.000 0.307 70 I C -0.830 175.167 176.117 -0.201 0.000 1.149 70 I CA -0.247 60.955 61.300 -0.163 0.000 1.008 70 I CB 2.656 40.606 38.000 -0.082 0.000 1.232 70 I HN 0.714 nan 8.210 nan 0.000 0.435 71 E N 3.735 123.866 120.200 -0.115 0.000 2.191 71 E HA 0.469 4.820 4.350 0.001 0.000 0.263 71 E C -1.120 175.467 176.600 -0.022 0.000 0.881 71 E CA -0.751 55.610 56.400 -0.065 0.000 0.757 71 E CB 1.576 31.271 29.700 -0.009 0.000 1.147 71 E HN 0.567 nan 8.360 nan 0.000 0.414 72 S N 2.464 118.157 115.700 -0.010 0.000 2.584 72 S HA 0.371 4.842 4.470 0.001 0.000 0.273 72 S C -0.062 174.544 174.600 0.010 0.000 1.311 72 S CA -0.840 57.359 58.200 -0.002 0.000 1.034 72 S CB 1.159 64.356 63.200 -0.005 0.000 0.939 72 S HN 0.462 nan 8.310 nan 0.000 0.513 73 E N 0.433 120.638 120.200 0.008 0.000 2.238 73 E HA 0.550 4.900 4.350 0.001 0.000 0.267 73 E C 0.477 177.082 176.600 0.008 0.000 0.887 73 E CA -0.962 55.445 56.400 0.012 0.000 0.769 73 E CB 1.808 31.516 29.700 0.012 0.000 1.187 73 E HN 0.805 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.805 108.800 0.009 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.103 45.100 0.006 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925