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_O DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 1.275 120.007 118.700 0.053 0.000 2.376 6 N HA 0.379 5.122 4.740 0.006 0.000 0.249 6 N C -0.131 175.433 175.510 0.091 0.000 1.140 6 N CA -0.242 52.849 53.050 0.069 0.000 0.870 6 N CB 0.372 38.892 38.487 0.054 0.000 1.124 6 N HN 0.298 nan 8.380 nan 0.000 0.505 7 S N -0.203 115.562 115.700 0.108 0.000 2.608 7 S HA 0.024 4.498 4.470 0.006 0.000 0.261 7 S C 0.052 174.756 174.600 0.174 0.000 1.314 7 S CA -0.426 57.855 58.200 0.136 0.000 0.992 7 S CB 0.804 64.104 63.200 0.167 0.000 0.935 7 S HN 0.280 nan 8.310 nan 0.000 0.564 8 D N 0.186 120.689 120.400 0.172 0.000 2.363 8 D HA 0.410 5.054 4.640 0.006 0.000 0.240 8 D C -0.456 175.935 176.300 0.152 0.000 1.236 8 D CA 0.051 54.114 54.000 0.106 0.000 0.927 8 D CB 0.369 41.183 40.800 0.023 0.000 1.150 8 D HN 0.355 nan 8.370 nan 0.000 0.458 9 F N -1.041 118.900 119.950 -0.016 0.000 2.629 9 F HA 0.597 5.128 4.527 0.007 0.000 0.316 9 F C -0.965 174.757 175.800 -0.130 0.000 1.081 9 F CA -1.230 56.698 58.000 -0.120 0.000 0.954 9 F CB 0.840 39.788 39.000 -0.087 0.000 1.337 9 F HN 0.096 nan 8.300 nan 0.000 0.474 10 V N -0.007 119.916 119.914 0.015 0.000 2.715 10 V HA 0.870 4.993 4.120 0.006 0.000 0.310 10 V C -1.192 174.983 176.094 0.134 0.000 1.054 10 V CA -1.054 61.228 62.300 -0.030 0.000 0.928 10 V CB 1.321 33.072 31.823 -0.119 0.000 1.007 10 V HN 0.854 nan 8.190 nan 0.000 0.437 11 V N 4.916 124.887 119.914 0.095 0.000 2.398 11 V HA 0.583 4.707 4.120 0.006 0.000 0.286 11 V C -0.270 175.838 176.094 0.024 0.000 1.026 11 V CA -0.227 62.132 62.300 0.098 0.000 0.868 11 V CB 1.263 33.165 31.823 0.132 0.000 0.982 11 V HN 0.812 nan 8.190 nan 0.000 0.443 12 I N 4.763 125.349 120.570 0.027 0.000 2.447 12 I HA 0.480 4.654 4.170 0.006 0.000 0.287 12 I C -0.283 175.866 176.117 0.054 0.000 1.023 12 I CA -0.433 60.879 61.300 0.020 0.000 1.083 12 I CB 1.839 39.836 38.000 -0.005 0.000 1.245 12 I HN 0.476 nan 8.210 nan 0.000 0.434 13 K N 5.530 125.991 120.400 0.101 0.000 2.339 13 K HA 0.747 5.070 4.320 0.006 0.000 0.264 13 K C -0.437 176.214 176.600 0.084 0.000 0.986 13 K CA -0.553 55.796 56.287 0.104 0.000 0.866 13 K CB 1.443 34.037 32.500 0.157 0.000 1.103 13 K HN 0.740 nan 8.250 nan 0.000 0.441 14 A N 5.138 127.986 122.820 0.046 0.000 2.492 14 A HA 0.171 4.495 4.320 0.006 0.000 0.254 14 A C 0.654 178.258 177.584 0.034 0.000 1.091 14 A CA -0.175 51.882 52.037 0.033 0.000 0.768 14 A CB -0.018 18.991 19.000 0.015 0.000 1.028 14 A HN 0.943 nan 8.150 nan 0.000 0.498 15 L N 1.424 122.669 121.223 0.036 0.000 2.592 15 L HA 0.194 4.538 4.340 0.006 0.000 0.227 15 L C 0.785 177.664 176.870 0.014 0.000 1.127 15 L CA 0.377 55.233 54.840 0.026 0.000 0.884 15 L CB -0.548 41.533 42.059 0.037 0.000 1.065 15 L HN 0.966 nan 8.230 nan 0.000 0.457 16 E N -2.344 117.863 120.200 0.012 0.000 2.437 16 E HA 0.248 4.602 4.350 0.006 0.000 0.280 16 E C -1.543 175.059 176.600 0.004 0.000 1.044 16 E CA -0.988 55.416 56.400 0.007 0.000 0.826 16 E CB 0.948 30.652 29.700 0.007 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N 0.012 120.413 120.400 0.001 0.000 2.399 17 D HA 0.340 4.984 4.640 0.006 0.000 0.241 17 D C 1.013 177.311 176.300 -0.003 0.000 1.133 17 D CA 1.905 55.904 54.000 -0.001 0.000 0.890 17 D CB 1.104 41.903 40.800 -0.002 0.000 1.201 17 D HN 0.866 nan 8.370 nan 0.000 0.432 18 G N 0.681 109.477 108.800 -0.007 0.000 2.141 18 G HA2 -0.253 3.710 3.960 0.006 0.000 0.242 18 G HA3 -0.253 3.710 3.960 0.006 0.000 0.242 18 G C 0.360 175.251 174.900 -0.016 0.000 0.982 18 G CA 0.060 45.153 45.100 -0.011 0.000 0.662 18 G HN 0.506 nan 8.290 nan 0.000 0.527 19 V N 1.263 121.169 119.914 -0.014 0.000 2.694 19 V HA 0.142 4.266 4.120 0.006 0.000 0.306 19 V C 0.696 176.766 176.094 -0.039 0.000 1.054 19 V CA 0.216 62.504 62.300 -0.019 0.000 1.161 19 V CB 1.010 32.827 31.823 -0.010 0.000 0.916 19 V HN 0.432 nan 8.190 nan 0.000 0.490 20 N N 3.282 121.949 118.700 -0.054 0.000 2.417 20 N HA 0.407 5.151 4.740 0.006 0.000 0.274 20 N C -1.101 174.340 175.510 -0.114 0.000 0.987 20 N CA -0.351 52.642 53.050 -0.095 0.000 0.912 20 N CB 2.168 40.592 38.487 -0.105 0.000 1.177 20 N HN 0.392 nan 8.380 nan 0.000 0.490 21 V N 4.818 124.655 119.914 -0.128 0.000 2.328 21 V HA 0.453 4.577 4.120 0.006 0.000 0.278 21 V C 0.223 176.197 176.094 -0.201 0.000 1.021 21 V CA -0.498 61.726 62.300 -0.127 0.000 0.838 21 V CB 0.920 32.697 31.823 -0.078 0.000 0.999 21 V HN 0.493 nan 8.190 nan 0.000 0.447 22 I N 4.151 124.565 120.570 -0.260 0.000 2.362 22 I HA 0.517 4.691 4.170 0.006 0.000 0.289 22 I C 0.901 176.823 176.117 -0.325 0.000 0.994 22 I CA -0.326 60.711 61.300 -0.439 0.000 1.158 22 I CB 1.778 39.328 38.000 -0.750 0.000 1.315 22 I HN 0.672 nan 8.210 nan 0.000 0.451 23 G N 6.959 115.552 108.800 -0.346 0.000 2.333 23 G HA2 0.525 4.489 3.960 0.006 0.000 0.290 23 G HA3 0.525 4.489 3.960 0.006 0.000 0.290 23 G C -0.642 174.141 174.900 -0.194 0.000 1.150 23 G CA -0.363 44.585 45.100 -0.253 0.000 0.895 23 G HN 0.282 nan 8.290 nan 0.000 0.444 24 L N 2.140 123.411 121.223 0.079 0.000 2.334 24 L HA 0.343 4.686 4.340 0.006 0.000 0.277 24 L C 1.369 178.442 176.870 0.339 0.000 1.075 24 L CA -0.406 54.566 54.840 0.219 0.000 0.804 24 L CB 1.352 43.531 42.059 0.200 0.000 1.174 24 L HN 0.652 nan 8.230 nan 0.000 0.438 25 T N 0.405 115.169 114.554 0.351 0.000 2.902 25 T HA 0.178 4.532 4.350 0.006 0.000 0.301 25 T C 0.436 175.244 174.700 0.180 0.000 1.012 25 T CA -0.638 61.640 62.100 0.297 0.000 1.151 25 T CB 0.221 69.221 68.868 0.220 0.000 0.946 25 T HN 0.550 nan 8.240 nan 0.000 0.542 26 R N 1.737 122.316 120.500 0.131 0.000 2.623 26 R HA 0.460 4.803 4.340 0.006 0.000 0.271 26 R C 0.963 177.288 176.300 0.042 0.000 1.043 26 R CA 1.361 57.499 56.100 0.063 0.000 1.083 26 R CB -0.495 29.811 30.300 0.009 0.000 0.974 26 R HN 1.221 nan 8.270 nan 0.000 0.436 27 G N 1.225 110.042 108.800 0.028 0.000 2.318 27 G HA2 -0.053 3.911 3.960 0.006 0.000 0.367 27 G HA3 -0.053 3.911 3.960 0.006 0.000 0.367 27 G C 0.191 175.104 174.900 0.022 0.000 1.260 27 G CA -0.131 44.979 45.100 0.017 0.000 1.055 27 G HN 0.728 nan 8.290 nan 0.000 0.484 28 A N -0.729 122.102 122.820 0.018 0.000 2.024 28 A HA 0.268 4.592 4.320 0.006 0.000 0.220 28 A C 1.084 178.683 177.584 0.025 0.000 1.164 28 A CA 2.708 54.756 52.037 0.017 0.000 0.643 28 A CB -0.374 18.634 19.000 0.013 0.000 0.806 28 A HN 0.964 nan 8.150 nan 0.000 0.451 29 D N -1.264 119.157 120.400 0.035 0.000 2.185 29 D HA 0.490 5.134 4.640 0.006 0.000 0.247 29 D C -1.057 175.281 176.300 0.063 0.000 1.027 29 D CA 0.009 54.035 54.000 0.043 0.000 0.861 29 D CB 1.249 42.076 40.800 0.044 0.000 1.202 29 D HN -0.073 nan 8.370 nan 0.000 0.453 30 T N 4.180 118.772 114.554 0.063 0.000 3.060 30 T HA 0.434 4.788 4.350 0.006 0.000 0.367 30 T C -0.074 174.684 174.700 0.096 0.000 1.229 30 T CA -0.759 61.396 62.100 0.092 0.000 1.104 30 T CB 0.295 69.210 68.868 0.079 0.000 1.083 30 T HN 0.403 nan 8.240 nan 0.000 0.524 31 R N 0.891 121.474 120.500 0.139 0.000 2.922 31 R HA 0.725 5.069 4.340 0.006 0.000 0.256 31 R C -1.210 175.288 176.300 0.329 0.000 1.138 31 R CA -1.003 55.173 56.100 0.126 0.000 0.995 31 R CB 0.848 31.189 30.300 0.068 0.000 1.226 31 R HN 0.091 nan 8.270 nan 0.000 0.481 32 F N 1.994 121.972 119.950 0.047 0.000 2.427 32 F HA 0.203 4.735 4.527 0.007 0.000 0.352 32 F C 1.282 177.122 175.800 0.066 0.000 1.100 32 F CA -0.853 57.155 58.000 0.014 0.000 1.191 32 F CB 0.873 39.860 39.000 -0.023 0.000 1.128 32 F HN 0.816 nan 8.300 nan 0.000 0.533 33 H N -0.206 119.001 119.070 0.229 0.000 2.681 33 H HA 0.227 4.787 4.556 0.006 0.000 0.268 33 H C -0.333 175.106 175.328 0.185 0.000 0.967 33 H CA 0.367 56.519 56.048 0.173 0.000 1.233 33 H CB 0.322 30.169 29.762 0.142 0.000 1.445 33 H HN 0.557 nan 8.280 nan 0.000 0.494 34 H N -0.385 118.415 119.070 -0.450 0.000 3.079 34 H HA 0.504 5.064 4.556 0.006 0.000 0.356 34 H C -1.661 173.484 175.328 -0.304 0.000 1.221 34 H CA -0.697 55.199 56.048 -0.254 0.000 1.185 34 H CB 2.149 31.806 29.762 -0.175 0.000 1.882 34 H HN 0.168 nan 8.280 nan 0.000 0.543 35 S N 3.180 118.347 115.700 -0.889 0.000 2.707 35 S HA 0.298 4.772 4.470 0.006 0.000 0.312 35 S C -1.078 173.070 174.600 -0.754 0.000 1.116 35 S CA -0.689 57.116 58.200 -0.658 0.000 1.078 35 S CB 0.678 63.628 63.200 -0.417 0.000 0.997 35 S HN 0.629 nan 8.310 nan 0.000 0.477 36 E N 3.395 123.351 120.200 -0.406 0.000 2.200 36 E HA 0.410 4.763 4.350 0.006 0.000 0.283 36 E C -1.034 175.502 176.600 -0.107 0.000 1.015 36 E CA -0.370 55.951 56.400 -0.132 0.000 0.819 36 E CB 0.611 30.357 29.700 0.076 0.000 1.081 36 E HN 0.381 nan 8.360 nan 0.000 0.397 37 K N 3.598 123.953 120.400 -0.074 0.000 2.227 37 K HA 0.441 4.765 4.320 0.006 0.000 0.280 37 K C -0.775 175.810 176.600 -0.024 0.000 1.041 37 K CA -0.156 56.099 56.287 -0.052 0.000 0.905 37 K CB 0.840 33.313 32.500 -0.045 0.000 1.068 37 K HN 0.446 nan 8.250 nan 0.000 0.470 38 L N 2.484 123.694 121.223 -0.022 0.000 2.346 38 L HA 0.439 4.783 4.340 0.006 0.000 0.276 38 L C -0.381 176.485 176.870 -0.007 0.000 1.006 38 L CA -1.195 53.639 54.840 -0.010 0.000 0.817 38 L CB 1.731 43.786 42.059 -0.007 0.000 1.272 38 L HN 0.504 nan 8.230 nan 0.000 0.421 39 D N 1.645 122.043 120.400 -0.003 0.000 2.329 39 D HA 0.113 4.757 4.640 0.006 0.000 0.246 39 D C 0.007 176.307 176.300 0.001 0.000 1.111 39 D CA -0.420 53.579 54.000 -0.002 0.000 0.941 39 D CB 1.147 41.945 40.800 -0.002 0.000 1.169 39 D HN 0.312 nan 8.370 nan 0.000 0.441 40 K N 0.140 120.541 120.400 0.001 0.000 2.511 40 K HA 0.131 4.455 4.320 0.006 0.000 0.280 40 K C 0.979 177.580 176.600 0.002 0.000 1.008 40 K CA 0.883 57.172 56.287 0.003 0.000 1.050 40 K CB -0.020 32.480 32.500 0.001 0.000 0.889 40 K HN 0.604 nan 8.250 nan 0.000 0.484 41 G N 2.832 111.635 108.800 0.005 0.000 2.253 41 G HA2 -0.283 3.680 3.960 0.006 0.000 0.251 41 G HA3 -0.283 3.680 3.960 0.006 0.000 0.251 41 G C -0.144 174.760 174.900 0.007 0.000 0.998 41 G CA 0.280 45.382 45.100 0.003 0.000 0.621 41 G HN 0.700 nan 8.290 nan 0.000 0.524 42 E N 0.024 120.228 120.200 0.008 0.000 2.383 42 E HA 0.455 4.809 4.350 0.006 0.000 0.264 42 E C -0.148 176.461 176.600 0.014 0.000 1.050 42 E CA -0.082 56.322 56.400 0.007 0.000 0.896 42 E CB 1.659 31.361 29.700 0.003 0.000 0.982 42 E HN 0.148 nan 8.360 nan 0.000 0.424 43 V N 3.921 123.842 119.914 0.013 0.000 2.495 43 V HA 0.280 4.404 4.120 0.006 0.000 0.298 43 V C -0.752 175.345 176.094 0.006 0.000 1.031 43 V CA -0.783 61.528 62.300 0.020 0.000 0.871 43 V CB 1.503 33.341 31.823 0.026 0.000 0.988 43 V HN 0.418 nan 8.190 nan 0.000 0.432 44 L N 6.723 127.950 121.223 0.006 0.000 2.313 44 L HA 0.691 5.035 4.340 0.006 0.000 0.283 44 L C -0.722 176.144 176.870 -0.007 0.000 1.013 44 L CA 0.082 54.917 54.840 -0.008 0.000 0.816 44 L CB 1.419 43.473 42.059 -0.009 0.000 1.236 44 L HN 0.565 nan 8.230 nan 0.000 0.419 45 I N 5.478 126.029 120.570 -0.032 0.000 2.330 45 I HA 0.714 4.888 4.170 0.006 0.000 0.289 45 I C -0.136 175.950 176.117 -0.052 0.000 1.001 45 I CA -0.211 61.067 61.300 -0.036 0.000 1.193 45 I CB 1.535 39.451 38.000 -0.140 0.000 1.345 45 I HN 0.733 nan 8.210 nan 0.000 0.461 46 A N 6.081 128.897 122.820 -0.008 0.000 2.374 46 A HA 0.653 4.977 4.320 0.006 0.000 0.305 46 A C -0.652 176.889 177.584 -0.072 0.000 1.053 46 A CA -0.637 51.367 52.037 -0.054 0.000 0.726 46 A CB 1.148 20.098 19.000 -0.084 0.000 1.229 46 A HN 0.671 nan 8.150 nan 0.000 0.431 47 Q N 0.630 120.399 119.800 -0.051 0.000 2.260 47 Q HA 0.461 4.805 4.340 0.006 0.000 0.238 47 Q C -1.121 174.777 176.000 -0.169 0.000 0.948 47 Q CA -0.238 55.544 55.803 -0.034 0.000 0.895 47 Q CB 0.992 29.765 28.738 0.059 0.000 1.218 47 Q HN 0.650 nan 8.270 nan 0.000 0.470 48 F N 0.818 120.821 119.950 0.088 0.000 2.418 48 F HA 0.223 4.753 4.527 0.005 0.000 0.341 48 F C 1.022 176.861 175.800 0.064 0.000 1.120 48 F CA 0.093 58.136 58.000 0.071 0.000 1.232 48 F CB 0.957 39.986 39.000 0.047 0.000 1.175 48 F HN 0.502 nan 8.300 nan 0.000 0.569 49 T N -2.151 112.556 114.554 0.255 0.000 2.696 49 T HA 0.255 4.609 4.350 0.006 0.000 0.291 49 T C 0.768 175.514 174.700 0.077 0.000 1.095 49 T CA -0.724 61.462 62.100 0.142 0.000 1.026 49 T CB 1.309 70.255 68.868 0.131 0.000 1.390 49 T HN 0.634 nan 8.240 nan 0.000 0.513 50 E N -0.133 120.065 120.200 -0.004 0.000 2.114 50 E HA -0.294 4.060 4.350 0.006 0.000 0.199 50 E C 1.332 177.754 176.600 -0.298 0.000 1.008 50 E CA 2.004 58.302 56.400 -0.170 0.000 0.810 50 E CB -0.220 29.315 29.700 -0.276 0.000 0.739 50 E HN 0.760 nan 8.360 nan 0.000 0.456 51 H N -1.713 117.324 119.070 -0.054 0.000 2.595 51 H HA 0.206 4.765 4.556 0.006 0.000 0.265 51 H C -0.271 174.987 175.328 -0.117 0.000 0.953 51 H CA 0.817 56.759 56.048 -0.177 0.000 1.197 51 H CB 0.985 30.516 29.762 -0.385 0.000 1.438 51 H HN -0.102 nan 8.280 nan 0.000 0.531 52 T N -0.132 114.530 114.554 0.180 0.000 2.847 52 T HA 0.216 4.570 4.350 0.006 0.000 0.291 52 T C 0.446 175.359 174.700 0.355 0.000 0.998 52 T CA -0.462 61.853 62.100 0.358 0.000 0.967 52 T CB 1.370 70.500 68.868 0.437 0.000 0.954 52 T HN 0.281 nan 8.240 nan 0.000 0.441 53 S N 0.984 116.858 115.700 0.291 0.000 2.603 53 S HA 0.663 5.136 4.470 0.006 0.000 0.232 53 S C 0.419 175.110 174.600 0.152 0.000 1.016 53 S CA -0.307 57.999 58.200 0.178 0.000 0.976 53 S CB 0.504 63.731 63.200 0.045 0.000 0.921 53 S HN 0.870 nan 8.310 nan 0.000 0.516 54 A N 0.868 123.879 122.820 0.317 0.000 2.574 54 A HA 0.784 5.108 4.320 0.006 0.000 0.297 54 A C -1.441 176.320 177.584 0.295 0.000 1.062 54 A CA -0.716 51.510 52.037 0.315 0.000 0.686 54 A CB 1.065 20.159 19.000 0.157 0.000 1.285 54 A HN 0.388 nan 8.150 nan 0.000 0.403 55 I N 1.583 122.308 120.570 0.257 0.000 2.447 55 I HA 0.397 4.571 4.170 0.006 0.000 0.287 55 I C -0.179 175.966 176.117 0.045 0.000 1.023 55 I CA -0.471 60.882 61.300 0.088 0.000 1.083 55 I CB 2.072 40.074 38.000 0.004 0.000 1.245 55 I HN 0.631 nan 8.210 nan 0.000 0.434 56 K N 5.962 126.348 120.400 -0.024 0.000 2.206 56 K HA 0.657 4.981 4.320 0.006 0.000 0.264 56 K C -1.411 175.149 176.600 -0.066 0.000 0.967 56 K CA -0.530 55.741 56.287 -0.027 0.000 0.844 56 K CB 1.984 34.473 32.500 -0.018 0.000 1.099 56 K HN 0.372 nan 8.250 nan 0.000 0.441 57 V N 5.273 125.166 119.914 -0.036 0.000 2.384 57 V HA 0.436 4.560 4.120 0.006 0.000 0.287 57 V C -0.173 175.905 176.094 -0.026 0.000 1.020 57 V CA -0.805 61.471 62.300 -0.040 0.000 0.850 57 V CB 1.279 33.086 31.823 -0.027 0.000 0.987 57 V HN 0.733 nan 8.190 nan 0.000 0.436 58 R N 3.050 123.529 120.500 -0.035 0.000 2.514 58 R HA 0.748 5.092 4.340 0.006 0.000 0.301 58 R C 0.416 176.709 176.300 -0.012 0.000 0.962 58 R CA 0.072 56.162 56.100 -0.016 0.000 0.882 58 R CB 1.959 32.250 30.300 -0.016 0.000 1.143 58 R HN 1.101 nan 8.270 nan 0.000 0.452 59 G N 1.957 110.756 108.800 -0.001 0.000 2.710 59 G HA2 -0.237 3.727 3.960 0.006 0.000 0.668 59 G HA3 -0.237 3.727 3.960 0.006 0.000 0.668 59 G C -1.088 173.817 174.900 0.009 0.000 1.320 59 G CA -0.805 44.297 45.100 0.003 0.000 0.860 59 G HN 0.534 nan 8.290 nan 0.000 0.538 60 K N 0.276 120.685 120.400 0.015 0.000 2.285 60 K HA 0.655 4.979 4.320 0.006 0.000 0.286 60 K C 0.226 176.848 176.600 0.035 0.000 1.072 60 K CA 0.256 56.558 56.287 0.025 0.000 0.913 60 K CB 0.333 32.847 32.500 0.024 0.000 1.067 60 K HN 1.572 nan 8.250 nan 0.000 0.479 61 A N 4.007 126.856 122.820 0.049 0.000 2.572 61 A HA 0.352 4.676 4.320 0.006 0.000 0.295 61 A C -2.183 175.471 177.584 0.117 0.000 1.072 61 A CA -0.746 51.333 52.037 0.070 0.000 0.691 61 A CB 0.860 19.881 19.000 0.036 0.000 1.291 61 A HN 0.734 nan 8.150 nan 0.000 0.404 62 Y N 1.388 121.689 120.300 0.002 0.000 2.341 62 Y HA 0.764 5.317 4.550 0.004 0.000 0.337 62 Y C -0.876 175.028 175.900 0.007 0.000 1.014 62 Y CA -0.786 57.317 58.100 0.006 0.000 1.111 62 Y CB 0.993 39.456 38.460 0.006 0.000 1.194 62 Y HN 0.548 nan 8.280 nan 0.000 0.462 63 I N 6.204 126.459 120.570 -0.526 0.000 2.498 63 I HA 0.344 4.518 4.170 0.006 0.000 0.290 63 I C -1.070 174.766 176.117 -0.468 0.000 1.032 63 I CA -0.779 60.315 61.300 -0.344 0.000 1.073 63 I CB 2.109 40.006 38.000 -0.173 0.000 1.251 63 I HN 0.559 nan 8.210 nan 0.000 0.426 64 Q N 4.363 123.994 119.800 -0.281 0.000 2.333 64 Q HA 0.613 4.957 4.340 0.006 0.000 0.267 64 Q C -0.495 175.417 176.000 -0.147 0.000 1.012 64 Q CA -0.714 54.968 55.803 -0.202 0.000 0.824 64 Q CB 2.768 31.451 28.738 -0.090 0.000 1.290 64 Q HN 0.777 nan 8.270 nan 0.000 0.449 65 T N -2.237 112.221 114.554 -0.159 0.000 2.831 65 T HA 0.371 4.725 4.350 0.006 0.000 0.287 65 T C 0.675 175.224 174.700 -0.251 0.000 1.070 65 T CA -0.870 61.099 62.100 -0.219 0.000 1.010 65 T CB 1.445 70.207 68.868 -0.178 0.000 1.264 65 T HN 0.644 nan 8.240 nan 0.000 0.532 66 R N -0.534 119.740 120.500 -0.377 0.000 2.154 66 R HA -0.162 4.182 4.340 0.006 0.000 0.248 66 R C 1.470 177.616 176.300 -0.256 0.000 1.155 66 R CA 1.760 57.638 56.100 -0.370 0.000 0.979 66 R CB -0.398 29.596 30.300 -0.509 0.000 0.869 66 R HN 0.657 nan 8.270 nan 0.000 0.452 67 H N -1.543 117.491 119.070 -0.060 0.000 2.539 67 H HA 0.318 4.876 4.556 0.004 0.000 0.269 67 H C 0.944 176.247 175.328 -0.041 0.000 0.980 67 H CA 0.831 56.854 56.048 -0.042 0.000 1.152 67 H CB 0.778 30.520 29.762 -0.033 0.000 1.407 67 H HN 0.463 nan 8.280 nan 0.000 0.564 68 G N -0.071 108.740 108.800 0.018 0.000 2.315 68 G HA2 0.055 4.019 3.960 0.006 0.000 0.296 68 G HA3 0.055 4.019 3.960 0.006 0.000 0.296 68 G C -0.999 173.868 174.900 -0.056 0.000 1.289 68 G CA -0.416 44.682 45.100 -0.003 0.000 0.996 68 G HN 0.378 nan 8.290 nan 0.000 0.487 69 V N -1.574 118.302 119.914 -0.064 0.000 2.881 69 V HA 0.964 5.088 4.120 0.006 0.000 0.316 69 V C 0.099 176.115 176.094 -0.130 0.000 1.070 69 V CA -0.764 61.437 62.300 -0.166 0.000 0.976 69 V CB 1.661 33.395 31.823 -0.147 0.000 1.038 69 V HN 1.685 nan 8.190 nan 0.000 0.446 70 I N 0.716 121.158 120.570 -0.213 0.000 2.882 70 I HA 0.511 4.685 4.170 0.006 0.000 0.298 70 I C -1.139 174.913 176.117 -0.109 0.000 1.462 70 I CA -0.345 60.894 61.300 -0.103 0.000 1.000 70 I CB 2.504 40.468 38.000 -0.060 0.000 1.340 70 I HN 0.883 nan 8.210 nan 0.000 0.462 71 E N 3.658 123.854 120.200 -0.007 0.000 2.158 71 E HA 0.389 4.743 4.350 0.006 0.000 0.271 71 E C -0.829 175.783 176.600 0.021 0.000 0.911 71 E CA -0.634 55.787 56.400 0.036 0.000 0.767 71 E CB 1.886 31.645 29.700 0.099 0.000 1.120 71 E HN 0.578 nan 8.360 nan 0.000 0.405 72 S N 2.776 118.486 115.700 0.017 0.000 2.592 72 S HA 0.301 4.775 4.470 0.006 0.000 0.271 72 S C -0.039 174.575 174.600 0.024 0.000 1.326 72 S CA -0.708 57.501 58.200 0.015 0.000 1.024 72 S CB 1.301 64.505 63.200 0.008 0.000 0.921 72 S HN 0.428 nan 8.310 nan 0.000 0.527 73 E N 0.145 120.356 120.200 0.020 0.000 2.266 73 E HA 0.575 4.928 4.350 0.006 0.000 0.268 73 E C -0.277 176.332 176.600 0.016 0.000 0.879 73 E CA -1.044 55.368 56.400 0.020 0.000 0.762 73 E CB 2.086 31.798 29.700 0.020 0.000 1.199 73 E HN 0.804 nan 8.360 nan 0.000 0.422 74 G N 1.761 110.570 108.800 0.015 0.000 2.371 74 G HA2 0.427 4.391 3.960 0.006 0.000 0.326 74 G HA3 0.427 4.391 3.960 0.006 0.000 0.326 74 G C -0.480 174.427 174.900 0.012 0.000 1.127 74 G CA -0.252 44.855 45.100 0.012 0.000 0.885 74 G HN 0.082 nan 8.290 nan 0.000 0.477 75 K N 0.000 120.407 120.400 0.012 0.000 0.000 75 K HA 0.000 4.324 4.320 0.006 0.000 0.000 75 K CA 0.000 56.294 56.287 0.012 0.000 0.000 75 K CB 0.000 32.509 32.500 0.015 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000