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_B 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 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.883 68.868 0.025 0.000 0.000 6 N N 0.804 119.538 118.700 0.057 0.000 2.184 6 N HA 0.218 4.958 4.740 0.001 0.000 0.206 6 N C 0.336 175.902 175.510 0.093 0.000 1.151 6 N CA -0.184 52.905 53.050 0.065 0.000 0.878 6 N CB 0.574 39.090 38.487 0.048 0.000 1.014 6 N HN 0.505 nan 8.380 nan 0.000 0.512 7 S N 0.525 116.292 115.700 0.112 0.000 2.572 7 S HA -0.016 4.455 4.470 0.001 0.000 0.267 7 S C 0.009 174.725 174.600 0.193 0.000 1.361 7 S CA -0.147 58.143 58.200 0.150 0.000 1.009 7 S CB 0.364 63.677 63.200 0.189 0.000 0.888 7 S HN 0.237 nan 8.310 nan 0.000 0.553 8 D N 0.668 121.184 120.400 0.193 0.000 2.378 8 D HA 0.356 4.997 4.640 0.001 0.000 0.238 8 D C -0.278 176.153 176.300 0.217 0.000 1.180 8 D CA 0.571 54.658 54.000 0.145 0.000 0.895 8 D CB 0.406 41.292 40.800 0.144 0.000 1.192 8 D HN 0.407 nan 8.370 nan 0.000 0.438 9 F N -1.595 118.369 119.950 0.024 0.000 2.629 9 F HA 0.631 5.159 4.527 0.001 0.000 0.316 9 F C -1.223 174.522 175.800 -0.093 0.000 1.081 9 F CA -1.090 56.862 58.000 -0.081 0.000 0.954 9 F CB 0.791 39.755 39.000 -0.061 0.000 1.337 9 F HN 0.002 nan 8.300 nan 0.000 0.474 10 V N 2.129 122.055 119.914 0.021 0.000 2.628 10 V HA 0.609 4.730 4.120 0.001 0.000 0.306 10 V C -0.651 175.539 176.094 0.160 0.000 1.045 10 V CA -0.946 61.338 62.300 -0.026 0.000 0.905 10 V CB 1.768 33.526 31.823 -0.109 0.000 0.997 10 V HN 0.761 nan 8.190 nan 0.000 0.436 11 V N 5.564 125.557 119.914 0.131 0.000 2.398 11 V HA 0.523 4.643 4.120 0.001 0.000 0.286 11 V C -0.467 175.676 176.094 0.083 0.000 1.026 11 V CA -0.325 62.063 62.300 0.146 0.000 0.868 11 V CB 1.412 33.346 31.823 0.185 0.000 0.982 11 V HN 0.669 nan 8.190 nan 0.000 0.443 12 I N 4.997 125.606 120.570 0.065 0.000 2.418 12 I HA 0.463 4.634 4.170 0.001 0.000 0.287 12 I C -0.137 176.019 176.117 0.066 0.000 1.008 12 I CA -0.247 61.086 61.300 0.054 0.000 1.104 12 I CB 1.643 39.655 38.000 0.020 0.000 1.264 12 I HN 0.477 nan 8.210 nan 0.000 0.438 13 K N 5.571 126.031 120.400 0.100 0.000 2.339 13 K HA 0.776 5.096 4.320 0.001 0.000 0.264 13 K C -0.470 176.171 176.600 0.068 0.000 0.986 13 K CA -0.622 55.711 56.287 0.077 0.000 0.866 13 K CB 1.327 33.874 32.500 0.079 0.000 1.103 13 K HN 0.738 nan 8.250 nan 0.000 0.441 14 A N 5.176 128.018 122.820 0.036 0.000 2.492 14 A HA 0.174 4.494 4.320 0.001 0.000 0.254 14 A C 0.550 178.149 177.584 0.024 0.000 1.091 14 A CA -0.145 51.908 52.037 0.027 0.000 0.768 14 A CB -0.085 18.922 19.000 0.011 0.000 1.028 14 A HN 0.929 nan 8.150 nan 0.000 0.498 15 L N 1.646 122.887 121.223 0.032 0.000 2.607 15 L HA 0.223 4.563 4.340 0.001 0.000 0.228 15 L C 0.831 177.709 176.870 0.014 0.000 1.123 15 L CA 0.260 55.115 54.840 0.024 0.000 0.890 15 L CB -0.451 41.633 42.059 0.043 0.000 1.103 15 L HN 0.949 nan 8.230 nan 0.000 0.468 16 E N -2.255 117.952 120.200 0.012 0.000 2.437 16 E HA 0.266 4.617 4.350 0.001 0.000 0.280 16 E C -1.533 175.069 176.600 0.003 0.000 1.044 16 E CA -0.984 55.419 56.400 0.006 0.000 0.826 16 E CB 1.062 30.767 29.700 0.008 0.000 1.358 16 E HN -0.219 nan 8.360 nan 0.000 0.459 17 D N -0.115 120.285 120.400 0.000 0.000 2.399 17 D HA 0.343 4.984 4.640 0.001 0.000 0.241 17 D C 0.937 177.235 176.300 -0.004 0.000 1.133 17 D CA 1.707 55.706 54.000 -0.002 0.000 0.890 17 D CB 1.120 41.919 40.800 -0.003 0.000 1.201 17 D HN 0.859 nan 8.370 nan 0.000 0.432 18 G N 0.467 109.263 108.800 -0.007 0.000 2.132 18 G HA2 -0.245 3.716 3.960 0.001 0.000 0.234 18 G HA3 -0.245 3.716 3.960 0.001 0.000 0.234 18 G C 0.297 175.187 174.900 -0.016 0.000 0.989 18 G CA -0.029 45.064 45.100 -0.012 0.000 0.676 18 G HN 0.486 nan 8.290 nan 0.000 0.522 19 V N 1.027 120.933 119.914 -0.013 0.000 2.599 19 V HA 0.138 4.258 4.120 0.001 0.000 0.300 19 V C 0.827 176.900 176.094 -0.035 0.000 1.034 19 V CA 0.361 62.650 62.300 -0.017 0.000 1.115 19 V CB 0.852 32.670 31.823 -0.007 0.000 0.934 19 V HN 0.448 nan 8.190 nan 0.000 0.485 20 N N 3.475 122.145 118.700 -0.050 0.000 2.424 20 N HA 0.432 5.172 4.740 0.001 0.000 0.271 20 N C -1.043 174.407 175.510 -0.100 0.000 0.985 20 N CA -0.567 52.431 53.050 -0.086 0.000 0.921 20 N CB 2.065 40.487 38.487 -0.107 0.000 1.149 20 N HN 0.411 nan 8.380 nan 0.000 0.492 21 V N 4.620 124.473 119.914 -0.103 0.000 2.350 21 V HA 0.400 4.521 4.120 0.001 0.000 0.276 21 V C 0.171 176.165 176.094 -0.167 0.000 1.028 21 V CA -0.430 61.805 62.300 -0.107 0.000 0.860 21 V CB 0.815 32.601 31.823 -0.062 0.000 0.990 21 V HN 0.540 nan 8.190 nan 0.000 0.453 22 I N 3.990 124.417 120.570 -0.239 0.000 2.378 22 I HA 0.569 4.740 4.170 0.001 0.000 0.291 22 I C 0.831 176.753 176.117 -0.325 0.000 0.992 22 I CA -0.299 60.760 61.300 -0.402 0.000 1.154 22 I CB 1.834 39.406 38.000 -0.713 0.000 1.315 22 I HN 0.685 nan 8.210 nan 0.000 0.448 23 G N 6.757 115.336 108.800 -0.367 0.000 2.325 23 G HA2 0.608 4.569 3.960 0.001 0.000 0.298 23 G HA3 0.608 4.569 3.960 0.001 0.000 0.298 23 G C -0.859 173.816 174.900 -0.375 0.000 1.134 23 G CA -0.345 44.547 45.100 -0.347 0.000 0.876 23 G HN 0.281 nan 8.290 nan 0.000 0.452 24 L N 1.825 123.054 121.223 0.011 0.000 2.309 24 L HA 0.409 4.750 4.340 0.001 0.000 0.282 24 L C 1.174 178.251 176.870 0.345 0.000 1.036 24 L CA -0.621 54.335 54.840 0.195 0.000 0.806 24 L CB 1.668 43.852 42.059 0.209 0.000 1.220 24 L HN 0.649 nan 8.230 nan 0.000 0.429 25 T N -0.126 114.662 114.554 0.391 0.000 2.902 25 T HA 0.193 4.544 4.350 0.001 0.000 0.301 25 T C 0.336 175.145 174.700 0.182 0.000 1.012 25 T CA -0.608 61.682 62.100 0.316 0.000 1.151 25 T CB 0.333 69.340 68.868 0.232 0.000 0.946 25 T HN 0.592 nan 8.240 nan 0.000 0.542 26 R N 1.777 122.353 120.500 0.126 0.000 2.543 26 R HA 0.507 4.848 4.340 0.001 0.000 0.277 26 R C 0.700 177.018 176.300 0.030 0.000 1.074 26 R CA 0.874 57.009 56.100 0.058 0.000 1.076 26 R CB -0.344 29.961 30.300 0.008 0.000 0.993 26 R HN 1.192 nan 8.270 nan 0.000 0.459 27 G N 1.092 109.905 108.800 0.021 0.000 2.331 27 G HA2 0.044 4.005 3.960 0.001 0.000 0.402 27 G HA3 0.044 4.005 3.960 0.001 0.000 0.402 27 G C 0.044 174.956 174.900 0.020 0.000 1.275 27 G CA -0.210 44.897 45.100 0.012 0.000 1.003 27 G HN 0.702 nan 8.290 nan 0.000 0.500 28 A N -0.895 121.934 122.820 0.015 0.000 1.972 28 A HA 0.220 4.540 4.320 0.001 0.000 0.219 28 A C 0.913 178.512 177.584 0.024 0.000 1.169 28 A CA 2.340 54.386 52.037 0.016 0.000 0.635 28 A CB -0.374 18.633 19.000 0.011 0.000 0.810 28 A HN 0.623 nan 8.150 nan 0.000 0.446 29 D N -0.088 120.332 120.400 0.032 0.000 2.210 29 D HA 0.460 5.101 4.640 0.001 0.000 0.249 29 D C -0.681 175.656 176.300 0.061 0.000 1.062 29 D CA 0.373 54.398 54.000 0.041 0.000 0.891 29 D CB 1.278 42.104 40.800 0.042 0.000 1.186 29 D HN 0.007 nan 8.370 nan 0.000 0.432 30 T N 2.715 117.305 114.554 0.061 0.000 2.809 30 T HA 0.566 4.916 4.350 0.001 0.000 0.296 30 T C 0.022 174.776 174.700 0.090 0.000 1.015 30 T CA -0.913 61.240 62.100 0.089 0.000 0.954 30 T CB 0.781 69.696 68.868 0.077 0.000 0.950 30 T HN 0.353 nan 8.240 nan 0.000 0.450 31 R N 1.363 121.951 120.500 0.147 0.000 2.707 31 R HA 0.612 4.953 4.340 0.001 0.000 0.272 31 R C -1.361 175.128 176.300 0.315 0.000 1.011 31 R CA -1.050 55.136 56.100 0.144 0.000 0.893 31 R CB 0.858 31.223 30.300 0.107 0.000 1.233 31 R HN 0.178 nan 8.270 nan 0.000 0.464 32 F N 2.739 122.714 119.950 0.041 0.000 2.578 32 F HA 0.093 4.620 4.527 0.001 0.000 0.376 32 F C 1.453 177.280 175.800 0.045 0.000 1.085 32 F CA -0.070 57.927 58.000 -0.006 0.000 1.260 32 F CB 0.434 39.421 39.000 -0.023 0.000 1.095 32 F HN 0.823 nan 8.300 nan 0.000 0.573 33 H N -0.741 118.464 119.070 0.224 0.000 3.255 33 H HA 0.275 4.831 4.556 0.001 0.000 0.256 33 H C -0.447 174.992 175.328 0.184 0.000 1.049 33 H CA 0.024 56.175 56.048 0.172 0.000 1.202 33 H CB 0.263 30.113 29.762 0.147 0.000 1.497 33 H HN 0.564 nan 8.280 nan 0.000 0.503 34 H N -0.179 118.723 119.070 -0.281 0.000 3.112 34 H HA 0.500 5.056 4.556 0.001 0.000 0.347 34 H C -1.674 173.517 175.328 -0.227 0.000 1.188 34 H CA -0.586 55.376 56.048 -0.144 0.000 1.240 34 H CB 2.032 31.773 29.762 -0.035 0.000 1.920 34 H HN 0.192 nan 8.280 nan 0.000 0.535 35 S N 3.400 118.638 115.700 -0.769 0.000 2.552 35 S HA 0.376 4.846 4.470 0.001 0.000 0.314 35 S C -1.085 173.144 174.600 -0.619 0.000 1.099 35 S CA -0.705 57.172 58.200 -0.540 0.000 1.070 35 S CB 1.029 64.019 63.200 -0.349 0.000 0.998 35 S HN 0.616 nan 8.310 nan 0.000 0.474 36 E N 3.468 123.513 120.200 -0.259 0.000 2.134 36 E HA 0.315 4.665 4.350 0.001 0.000 0.278 36 E C -0.675 175.883 176.600 -0.070 0.000 0.959 36 E CA -0.437 55.924 56.400 -0.066 0.000 0.783 36 E CB 0.879 30.643 29.700 0.107 0.000 1.095 36 E HN 0.556 nan 8.360 nan 0.000 0.399 37 K N 5.559 125.923 120.400 -0.059 0.000 2.201 37 K HA 0.317 4.638 4.320 0.001 0.000 0.278 37 K C -0.878 175.710 176.600 -0.020 0.000 1.027 37 K CA -0.490 55.770 56.287 -0.045 0.000 0.909 37 K CB 0.479 32.952 32.500 -0.045 0.000 1.062 37 K HN 0.590 nan 8.250 nan 0.000 0.465 38 L N 3.376 124.589 121.223 -0.018 0.000 2.322 38 L HA 0.335 4.676 4.340 0.001 0.000 0.281 38 L C -0.217 176.649 176.870 -0.007 0.000 1.014 38 L CA -1.149 53.686 54.840 -0.008 0.000 0.815 38 L CB 1.613 43.669 42.059 -0.004 0.000 1.247 38 L HN 0.575 nan 8.230 nan 0.000 0.421 39 D N 1.721 122.118 120.400 -0.005 0.000 2.329 39 D HA 0.118 4.758 4.640 0.001 0.000 0.246 39 D C 0.060 176.359 176.300 -0.002 0.000 1.111 39 D CA -0.352 53.645 54.000 -0.004 0.000 0.941 39 D CB 1.121 41.918 40.800 -0.004 0.000 1.169 39 D HN 0.297 nan 8.370 nan 0.000 0.441 40 K N 0.272 120.670 120.400 -0.002 0.000 2.491 40 K HA 0.146 4.467 4.320 0.001 0.000 0.279 40 K C 0.953 177.550 176.600 -0.005 0.000 1.026 40 K CA 0.902 57.188 56.287 -0.002 0.000 1.070 40 K CB -0.053 32.445 32.500 -0.003 0.000 0.887 40 K HN 0.608 nan 8.250 nan 0.000 0.481 41 G N 2.871 111.668 108.800 -0.005 0.000 2.241 41 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 41 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 41 G C -0.235 174.660 174.900 -0.007 0.000 0.998 41 G CA 0.258 45.352 45.100 -0.010 0.000 0.621 41 G HN 0.704 nan 8.290 nan 0.000 0.519 42 E N -0.096 120.102 120.200 -0.003 0.000 2.404 42 E HA 0.452 4.802 4.350 0.001 0.000 0.261 42 E C -0.258 176.344 176.600 0.004 0.000 1.074 42 E CA -0.002 56.397 56.400 -0.001 0.000 0.917 42 E CB 1.803 31.502 29.700 -0.001 0.000 0.965 42 E HN 0.147 nan 8.360 nan 0.000 0.433 43 V N 3.535 123.451 119.914 0.003 0.000 2.483 43 V HA 0.228 4.348 4.120 0.001 0.000 0.297 43 V C -0.807 175.290 176.094 0.005 0.000 1.027 43 V CA -0.755 61.552 62.300 0.011 0.000 0.855 43 V CB 1.484 33.314 31.823 0.012 0.000 0.995 43 V HN 0.420 nan 8.190 nan 0.000 0.424 44 L N 6.782 128.011 121.223 0.010 0.000 2.307 44 L HA 0.700 5.040 4.340 0.001 0.000 0.284 44 L C -0.699 176.176 176.870 0.008 0.000 1.023 44 L CA 0.115 54.956 54.840 0.000 0.000 0.810 44 L CB 1.415 43.473 42.059 -0.001 0.000 1.231 44 L HN 0.564 nan 8.230 nan 0.000 0.423 45 I N 5.375 125.936 120.570 -0.014 0.000 2.382 45 I HA 0.699 4.869 4.170 0.001 0.000 0.285 45 I C -0.361 175.735 176.117 -0.034 0.000 1.007 45 I CA -0.215 61.079 61.300 -0.011 0.000 1.142 45 I CB 1.654 39.587 38.000 -0.111 0.000 1.289 45 I HN 0.708 nan 8.210 nan 0.000 0.453 46 A N 5.991 128.819 122.820 0.014 0.000 2.359 46 A HA 0.692 5.013 4.320 0.001 0.000 0.303 46 A C -0.693 176.866 177.584 -0.042 0.000 1.066 46 A CA -0.595 51.419 52.037 -0.037 0.000 0.730 46 A CB 1.175 20.131 19.000 -0.073 0.000 1.211 46 A HN 0.663 nan 8.150 nan 0.000 0.439 47 Q N 0.556 120.337 119.800 -0.032 0.000 2.256 47 Q HA 0.506 4.847 4.340 0.001 0.000 0.232 47 Q C -1.138 174.783 176.000 -0.133 0.000 0.965 47 Q CA -0.337 55.464 55.803 -0.003 0.000 0.908 47 Q CB 1.083 29.865 28.738 0.073 0.000 1.209 47 Q HN 0.660 nan 8.270 nan 0.000 0.489 48 F N 0.714 120.717 119.950 0.088 0.000 2.418 48 F HA 0.256 4.783 4.527 0.001 0.000 0.341 48 F C 0.962 176.800 175.800 0.064 0.000 1.120 48 F CA 0.089 58.130 58.000 0.069 0.000 1.232 48 F CB 1.070 40.098 39.000 0.047 0.000 1.175 48 F HN 0.487 nan 8.300 nan 0.000 0.569 49 T N -2.120 112.586 114.554 0.254 0.000 2.754 49 T HA 0.250 4.600 4.350 0.001 0.000 0.296 49 T C 0.692 175.448 174.700 0.094 0.000 1.205 49 T CA -0.755 61.435 62.100 0.150 0.000 1.009 49 T CB 1.350 70.301 68.868 0.139 0.000 1.368 49 T HN 0.652 nan 8.240 nan 0.000 0.509 50 E N -0.300 119.918 120.200 0.030 0.000 2.171 50 E HA -0.269 4.081 4.350 0.001 0.000 0.197 50 E C 1.176 177.591 176.600 -0.310 0.000 0.997 50 E CA 1.821 58.142 56.400 -0.132 0.000 0.810 50 E CB -0.182 29.411 29.700 -0.179 0.000 0.738 50 E HN 0.755 nan 8.360 nan 0.000 0.467 51 H N -1.709 117.355 119.070 -0.009 0.000 2.648 51 H HA 0.220 4.777 4.556 0.001 0.000 0.265 51 H C -0.365 174.962 175.328 -0.002 0.000 0.961 51 H CA 0.742 56.740 56.048 -0.083 0.000 1.185 51 H CB 1.079 30.704 29.762 -0.228 0.000 1.449 51 H HN -0.113 nan 8.280 nan 0.000 0.523 52 T N -0.046 114.636 114.554 0.214 0.000 2.864 52 T HA 0.215 4.565 4.350 0.001 0.000 0.299 52 T C 0.382 175.292 174.700 0.349 0.000 1.011 52 T CA -0.500 61.806 62.100 0.345 0.000 0.975 52 T CB 1.285 70.370 68.868 0.361 0.000 0.962 52 T HN 0.271 nan 8.240 nan 0.000 0.448 53 S N 0.938 116.818 115.700 0.300 0.000 2.629 53 S HA 0.670 5.141 4.470 0.001 0.000 0.236 53 S C 0.384 175.121 174.600 0.229 0.000 1.010 53 S CA -0.360 57.974 58.200 0.223 0.000 0.981 53 S CB 0.471 63.712 63.200 0.068 0.000 0.919 53 S HN 0.884 nan 8.310 nan 0.000 0.514 54 A N 0.843 123.886 122.820 0.371 0.000 2.566 54 A HA 0.765 5.086 4.320 0.001 0.000 0.297 54 A C -1.429 176.324 177.584 0.281 0.000 1.059 54 A CA -0.685 51.561 52.037 0.348 0.000 0.691 54 A CB 0.992 20.100 19.000 0.181 0.000 1.282 54 A HN 0.387 nan 8.150 nan 0.000 0.401 55 I N 1.341 122.052 120.570 0.235 0.000 2.498 55 I HA 0.448 4.619 4.170 0.001 0.000 0.290 55 I C -0.197 175.934 176.117 0.024 0.000 1.032 55 I CA -0.466 60.865 61.300 0.051 0.000 1.073 55 I CB 2.323 40.284 38.000 -0.065 0.000 1.251 55 I HN 0.664 nan 8.210 nan 0.000 0.426 56 K N 5.386 125.754 120.400 -0.052 0.000 2.244 56 K HA 0.719 5.039 4.320 0.001 0.000 0.260 56 K C -1.508 175.044 176.600 -0.080 0.000 0.951 56 K CA -0.572 55.685 56.287 -0.051 0.000 0.826 56 K CB 1.964 34.423 32.500 -0.069 0.000 1.108 56 K HN 0.379 nan 8.250 nan 0.000 0.433 57 V N 4.865 124.754 119.914 -0.042 0.000 2.409 57 V HA 0.462 4.583 4.120 0.001 0.000 0.291 57 V C -0.282 175.795 176.094 -0.028 0.000 1.020 57 V CA -0.826 61.448 62.300 -0.042 0.000 0.848 57 V CB 1.395 33.202 31.823 -0.026 0.000 0.990 57 V HN 0.744 nan 8.190 nan 0.000 0.430 58 R N 2.820 123.299 120.500 -0.036 0.000 2.494 58 R HA 0.752 5.092 4.340 0.001 0.000 0.305 58 R C 0.298 176.591 176.300 -0.012 0.000 0.959 58 R CA 0.073 56.162 56.100 -0.017 0.000 0.864 58 R CB 2.006 32.294 30.300 -0.019 0.000 1.159 58 R HN 1.124 nan 8.270 nan 0.000 0.446 59 G N 1.991 110.791 108.800 -0.001 0.000 2.603 59 G HA2 -0.205 3.756 3.960 0.001 0.000 0.686 59 G HA3 -0.205 3.756 3.960 0.001 0.000 0.686 59 G C -1.176 173.729 174.900 0.009 0.000 1.286 59 G CA -0.903 44.199 45.100 0.003 0.000 0.871 59 G HN 0.513 nan 8.290 nan 0.000 0.568 60 K N 0.312 120.721 120.400 0.015 0.000 2.349 60 K HA 0.619 4.940 4.320 0.001 0.000 0.289 60 K C 0.276 176.898 176.600 0.037 0.000 1.064 60 K CA 0.373 56.675 56.287 0.026 0.000 0.947 60 K CB 0.240 32.756 32.500 0.027 0.000 1.007 60 K HN 1.519 nan 8.250 nan 0.000 0.478 61 A N 4.259 127.109 122.820 0.050 0.000 2.572 61 A HA 0.325 4.646 4.320 0.001 0.000 0.295 61 A C -2.139 175.520 177.584 0.124 0.000 1.072 61 A CA -0.717 51.365 52.037 0.074 0.000 0.691 61 A CB 0.815 19.841 19.000 0.044 0.000 1.291 61 A HN 0.723 nan 8.150 nan 0.000 0.404 62 Y N 1.379 121.680 120.300 0.002 0.000 2.326 62 Y HA 0.687 5.238 4.550 0.001 0.000 0.337 62 Y C -0.509 175.395 175.900 0.007 0.000 1.023 62 Y CA -0.290 57.813 58.100 0.005 0.000 1.143 62 Y CB 0.864 39.328 38.460 0.006 0.000 1.183 62 Y HN 0.523 nan 8.280 nan 0.000 0.485 63 I N 6.106 126.571 120.570 -0.175 0.000 2.465 63 I HA 0.341 4.511 4.170 0.001 0.000 0.291 63 I C -1.058 174.967 176.117 -0.153 0.000 1.014 63 I CA -0.735 60.509 61.300 -0.093 0.000 1.093 63 I CB 1.931 39.887 38.000 -0.074 0.000 1.267 63 I HN 0.518 nan 8.210 nan 0.000 0.431 64 Q N 4.453 124.228 119.800 -0.042 0.000 2.337 64 Q HA 0.653 4.994 4.340 0.001 0.000 0.266 64 Q C -0.460 175.491 176.000 -0.082 0.000 1.023 64 Q CA -0.828 54.943 55.803 -0.054 0.000 0.829 64 Q CB 2.692 31.444 28.738 0.024 0.000 1.306 64 Q HN 0.757 nan 8.270 nan 0.000 0.449 65 T N -2.687 111.793 114.554 -0.124 0.000 2.831 65 T HA 0.368 4.719 4.350 0.001 0.000 0.287 65 T C 0.621 175.174 174.700 -0.244 0.000 1.070 65 T CA -0.950 61.020 62.100 -0.216 0.000 1.010 65 T CB 1.414 70.165 68.868 -0.195 0.000 1.264 65 T HN 0.661 nan 8.240 nan 0.000 0.532 66 R N -0.503 119.780 120.500 -0.361 0.000 2.200 66 R HA -0.135 4.205 4.340 0.001 0.000 0.234 66 R C 1.196 177.380 176.300 -0.193 0.000 1.127 66 R CA 1.422 57.338 56.100 -0.307 0.000 0.989 66 R CB -0.390 29.681 30.300 -0.382 0.000 0.869 66 R HN 0.652 nan 8.270 nan 0.000 0.459 67 H N -1.276 117.758 119.070 -0.060 0.000 2.539 67 H HA 0.287 4.844 4.556 0.001 0.000 0.269 67 H C 1.081 176.382 175.328 -0.045 0.000 0.980 67 H CA 0.813 56.835 56.048 -0.044 0.000 1.152 67 H CB 0.684 30.425 29.762 -0.035 0.000 1.407 67 H HN 0.468 nan 8.280 nan 0.000 0.564 68 G N -0.168 108.645 108.800 0.022 0.000 2.342 68 G HA2 -0.154 3.806 3.960 0.001 0.000 0.220 68 G HA3 -0.154 3.806 3.960 0.001 0.000 0.220 68 G C -1.198 173.668 174.900 -0.057 0.000 1.243 68 G CA -0.384 44.710 45.100 -0.009 0.000 1.083 68 G HN 0.111 nan 8.290 nan 0.000 0.500 69 V N 0.624 120.484 119.914 -0.090 0.000 2.567 69 V HA 0.733 4.854 4.120 0.001 0.000 0.289 69 V C 0.419 176.397 176.094 -0.193 0.000 1.049 69 V CA 0.116 62.289 62.300 -0.211 0.000 0.969 69 V CB 1.288 32.946 31.823 -0.276 0.000 0.995 69 V HN 0.931 nan 8.190 nan 0.000 0.471 70 I N 3.022 123.447 120.570 -0.240 0.000 2.894 70 I HA 0.525 4.696 4.170 0.001 0.000 0.302 70 I C -0.722 175.271 176.117 -0.206 0.000 1.188 70 I CA -0.182 61.019 61.300 -0.166 0.000 1.014 70 I CB 2.480 40.432 38.000 -0.080 0.000 1.242 70 I HN 0.664 nan 8.210 nan 0.000 0.430 71 E N 4.059 124.184 120.200 -0.126 0.000 2.187 71 E HA 0.449 4.799 4.350 0.001 0.000 0.268 71 E C -1.047 175.538 176.600 -0.026 0.000 0.896 71 E CA -0.750 55.606 56.400 -0.074 0.000 0.766 71 E CB 1.731 31.416 29.700 -0.025 0.000 1.142 71 E HN 0.624 nan 8.360 nan 0.000 0.408 72 S N 2.534 118.229 115.700 -0.008 0.000 2.632 72 S HA 0.411 4.882 4.470 0.001 0.000 0.271 72 S C -0.089 174.518 174.600 0.012 0.000 1.260 72 S CA -0.834 57.367 58.200 0.002 0.000 1.010 72 S CB 1.469 64.670 63.200 0.002 0.000 0.965 72 S HN 0.448 nan 8.310 nan 0.000 0.534 73 E N -0.222 119.985 120.200 0.011 0.000 2.293 73 E HA 0.581 4.932 4.350 0.001 0.000 0.270 73 E C -0.328 176.280 176.600 0.013 0.000 0.879 73 E CA -1.041 55.368 56.400 0.015 0.000 0.756 73 E CB 2.137 31.845 29.700 0.014 0.000 1.208 73 E HN 0.805 nan 8.360 nan 0.000 0.428 74 G N 1.820 110.628 108.800 0.013 0.000 2.410 74 G HA2 0.281 4.241 3.960 0.001 0.000 0.330 74 G HA3 0.281 4.241 3.960 0.001 0.000 0.330 74 G C -0.058 174.848 174.900 0.011 0.000 1.142 74 G CA -0.549 44.558 45.100 0.011 0.000 0.902 74 G HN 0.197 nan 8.290 nan 0.000 0.491 75 K N 0.000 120.406 120.400 0.010 0.000 0.000 75 K HA 0.000 4.321 4.320 0.001 0.000 0.000 75 K CA 0.000 56.293 56.287 0.010 0.000 0.000 75 K CB 0.000 32.506 32.500 0.010 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000