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 3aqd_1_L DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.698 174.600 0.164 0.000 1.055 7 S CA 0.000 58.270 58.200 0.117 0.000 1.107 7 S CB 0.000 63.254 63.200 0.090 0.000 0.593 8 D N 1.432 121.931 120.400 0.165 0.000 2.294 8 D HA 0.678 5.318 4.640 0.000 0.000 0.250 8 D C -0.308 176.150 176.300 0.263 0.000 1.058 8 D CA -0.104 53.973 54.000 0.128 0.000 0.950 8 D CB 0.850 41.655 40.800 0.008 0.000 1.158 8 D HN 0.235 nan 8.370 nan 0.000 0.453 9 F N -0.028 119.979 119.950 0.094 0.000 2.629 9 F HA 0.654 5.181 4.527 0.000 0.000 0.316 9 F C -1.097 174.698 175.800 -0.009 0.000 1.081 9 F CA -1.235 56.778 58.000 0.022 0.000 0.954 9 F CB 0.805 39.800 39.000 -0.009 0.000 1.337 9 F HN 0.083 nan 8.300 nan 0.000 0.474 10 V N 0.123 120.149 119.914 0.187 0.000 2.735 10 V HA 0.856 4.976 4.120 0.000 0.000 0.310 10 V C -1.372 174.834 176.094 0.186 0.000 1.061 10 V CA -0.996 61.358 62.300 0.089 0.000 0.913 10 V CB 1.256 33.070 31.823 -0.015 0.000 1.005 10 V HN 0.874 nan 8.190 nan 0.000 0.428 11 V N 5.629 125.626 119.914 0.138 0.000 2.398 11 V HA 0.568 4.688 4.120 0.000 0.000 0.286 11 V C -0.130 175.985 176.094 0.036 0.000 1.026 11 V CA -0.245 62.123 62.300 0.113 0.000 0.868 11 V CB 1.277 33.181 31.823 0.135 0.000 0.982 11 V HN 0.815 nan 8.190 nan 0.000 0.443 12 I N 5.054 125.645 120.570 0.036 0.000 2.439 12 I HA 0.474 4.644 4.170 0.000 0.000 0.285 12 I C -0.271 175.877 176.117 0.052 0.000 1.021 12 I CA -0.498 60.819 61.300 0.027 0.000 1.091 12 I CB 1.756 39.763 38.000 0.011 0.000 1.242 12 I HN 0.482 nan 8.210 nan 0.000 0.439 13 K N 5.413 125.869 120.400 0.093 0.000 2.274 13 K HA 0.744 5.064 4.320 0.000 0.000 0.262 13 K C -0.612 176.042 176.600 0.090 0.000 0.961 13 K CA -0.525 55.824 56.287 0.102 0.000 0.833 13 K CB 1.766 34.359 32.500 0.156 0.000 1.102 13 K HN 0.723 nan 8.250 nan 0.000 0.436 14 A N 5.221 128.073 122.820 0.053 0.000 2.362 14 A HA 0.266 4.586 4.320 0.000 0.000 0.276 14 A C 0.581 178.186 177.584 0.036 0.000 1.153 14 A CA -0.391 51.669 52.037 0.038 0.000 0.813 14 A CB 0.084 19.096 19.000 0.020 0.000 1.081 14 A HN 0.921 nan 8.150 nan 0.000 0.507 15 L N 1.438 122.684 121.223 0.037 0.000 2.585 15 L HA 0.184 4.524 4.340 0.000 0.000 0.226 15 L C 1.028 177.906 176.870 0.013 0.000 1.113 15 L CA 0.373 55.228 54.840 0.025 0.000 0.876 15 L CB -0.256 41.823 42.059 0.033 0.000 1.072 15 L HN 0.948 nan 8.230 nan 0.000 0.468 16 E N -2.107 118.100 120.200 0.012 0.000 2.459 16 E HA 0.303 4.654 4.350 0.000 0.000 0.275 16 E C -1.337 175.264 176.600 0.002 0.000 0.987 16 E CA -0.986 55.417 56.400 0.005 0.000 0.828 16 E CB 1.200 30.902 29.700 0.004 0.000 1.428 16 E HN -0.219 nan 8.360 nan 0.000 0.457 17 D N -0.414 119.985 120.400 -0.002 0.000 2.344 17 D HA 0.321 4.961 4.640 0.000 0.000 0.244 17 D C 0.613 176.909 176.300 -0.008 0.000 1.134 17 D CA 1.218 55.215 54.000 -0.005 0.000 0.930 17 D CB 1.127 41.922 40.800 -0.007 0.000 1.175 17 D HN 0.822 nan 8.370 nan 0.000 0.437 18 G N 0.287 109.080 108.800 -0.012 0.000 2.273 18 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 18 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 18 G C 0.214 175.104 174.900 -0.017 0.000 1.047 18 G CA 0.048 45.138 45.100 -0.017 0.000 0.869 18 G HN 0.389 nan 8.290 nan 0.000 0.502 19 V N 0.197 120.103 119.914 -0.012 0.000 2.686 19 V HA 0.401 4.522 4.120 0.000 0.000 0.295 19 V C 0.564 176.647 176.094 -0.020 0.000 1.055 19 V CA -0.468 61.826 62.300 -0.010 0.000 1.050 19 V CB 1.650 33.473 31.823 -0.000 0.000 0.984 19 V HN 0.430 nan 8.190 nan 0.000 0.482 20 N N 2.954 121.642 118.700 -0.021 0.000 2.443 20 N HA 0.410 5.150 4.740 0.000 0.000 0.269 20 N C -1.026 174.469 175.510 -0.026 0.000 0.985 20 N CA -0.281 52.750 53.050 -0.032 0.000 0.921 20 N CB 1.781 40.247 38.487 -0.035 0.000 1.195 20 N HN 0.362 nan 8.380 nan 0.000 0.492 21 V N 5.279 125.170 119.914 -0.039 0.000 2.304 21 V HA 0.427 4.547 4.120 0.000 0.000 0.269 21 V C 0.250 176.323 176.094 -0.035 0.000 1.036 21 V CA -0.565 61.717 62.300 -0.031 0.000 0.840 21 V CB 0.125 31.927 31.823 -0.034 0.000 1.036 21 V HN 0.495 nan 8.190 nan 0.000 0.466 22 I N 4.069 124.641 120.570 0.002 0.000 2.336 22 I HA 0.574 4.745 4.170 0.000 0.000 0.292 22 I C 0.955 177.122 176.117 0.084 0.000 0.991 22 I CA -0.191 61.132 61.300 0.038 0.000 1.227 22 I CB 1.556 39.594 38.000 0.065 0.000 1.366 22 I HN 0.623 nan 8.210 nan 0.000 0.466 23 G N 6.691 115.576 108.800 0.141 0.000 2.332 23 G HA2 0.624 4.584 3.960 0.000 0.000 0.310 23 G HA3 0.624 4.584 3.960 0.000 0.000 0.310 23 G C -0.918 174.130 174.900 0.247 0.000 1.123 23 G CA -0.294 44.929 45.100 0.205 0.000 0.873 23 G HN 0.244 nan 8.290 nan 0.000 0.460 24 L N 1.302 122.635 121.223 0.184 0.000 2.333 24 L HA 0.712 5.053 4.340 0.000 0.000 0.269 24 L C 0.511 177.432 176.870 0.085 0.000 1.010 24 L CA -0.813 54.114 54.840 0.145 0.000 0.818 24 L CB 2.317 44.450 42.059 0.122 0.000 1.306 24 L HN 0.654 nan 8.230 nan 0.000 0.430 25 T N -0.955 113.624 114.554 0.041 0.000 2.930 25 T HA 0.526 4.876 4.350 0.000 0.000 0.313 25 T C 0.835 175.530 174.700 -0.008 0.000 1.019 25 T CA -0.836 61.251 62.100 -0.021 0.000 1.004 25 T CB 1.393 70.203 68.868 -0.095 0.000 0.987 25 T HN 0.448 nan 8.240 nan 0.000 0.456 26 R N 2.743 123.241 120.500 -0.004 0.000 2.277 26 R HA 0.030 4.371 4.340 0.000 0.000 0.199 26 R C 2.182 178.479 176.300 -0.006 0.000 1.020 26 R CA 1.504 57.606 56.100 0.003 0.000 0.911 26 R CB -0.858 29.443 30.300 0.003 0.000 0.725 26 R HN 0.754 nan 8.270 nan 0.000 0.483 27 G N -0.382 108.410 108.800 -0.012 0.000 3.332 27 G HA2 0.232 4.192 3.960 0.000 0.000 0.242 27 G HA3 0.232 4.192 3.960 0.000 0.000 0.242 27 G C 0.579 175.466 174.900 -0.023 0.000 1.276 27 G CA 0.485 45.576 45.100 -0.015 0.000 0.988 27 G HN 0.452 nan 8.290 nan 0.000 0.517 28 A N 0.988 123.791 122.820 -0.028 0.000 2.712 28 A HA 0.265 4.585 4.320 0.000 0.000 0.211 28 A C 1.865 179.429 177.584 -0.034 0.000 1.877 28 A CA 1.291 53.306 52.037 -0.037 0.000 0.686 28 A CB -0.184 18.785 19.000 -0.052 0.000 1.308 28 A HN 0.209 nan 8.150 nan 0.000 0.498 29 D N -0.991 119.388 120.400 -0.034 0.000 2.191 29 D HA 0.176 4.817 4.640 0.000 0.000 0.221 29 D C 1.281 177.538 176.300 -0.071 0.000 1.006 29 D CA 2.144 56.118 54.000 -0.042 0.000 0.910 29 D CB -0.677 40.107 40.800 -0.027 0.000 1.031 29 D HN 0.614 nan 8.370 nan 0.000 0.447 30 T N -2.598 111.896 114.554 -0.100 0.000 2.597 30 T HA 0.484 4.835 4.350 0.000 0.000 0.247 30 T C 0.943 175.593 174.700 -0.083 0.000 0.894 30 T CA -0.663 61.359 62.100 -0.130 0.000 1.250 30 T CB 1.569 70.265 68.868 -0.287 0.000 1.600 30 T HN -0.172 nan 8.240 nan 0.000 0.456 31 R N 0.401 120.849 120.500 -0.087 0.000 2.060 31 R HA 0.322 4.662 4.340 0.000 0.000 0.206 31 R C 1.383 177.704 176.300 0.034 0.000 1.226 31 R CA 1.208 57.330 56.100 0.036 0.000 1.002 31 R CB -0.998 29.405 30.300 0.173 0.000 0.791 31 R HN 0.661 nan 8.270 nan 0.000 0.489 32 F N 2.027 122.024 119.950 0.078 0.000 2.515 32 F HA -0.036 4.491 4.527 0.000 0.000 0.357 32 F C 1.471 177.332 175.800 0.101 0.000 1.240 32 F CA 0.123 58.168 58.000 0.074 0.000 1.411 32 F CB -1.098 37.921 39.000 0.032 0.000 1.546 32 F HN 0.322 nan 8.300 nan 0.000 0.613 33 H N 0.815 119.913 119.070 0.047 0.000 2.422 33 H HA -0.195 4.361 4.556 0.000 0.000 0.298 33 H C -0.324 175.124 175.328 0.201 0.000 1.098 33 H CA 2.096 58.187 56.048 0.072 0.000 1.315 33 H CB -0.036 29.765 29.762 0.064 0.000 1.382 33 H HN 0.589 nan 8.280 nan 0.000 0.523 34 H N 0.122 119.173 119.070 -0.031 0.000 3.277 34 H HA 0.311 4.867 4.556 0.000 0.000 0.329 34 H C -1.203 174.146 175.328 0.035 0.000 1.034 34 H CA -0.241 55.746 56.048 -0.103 0.000 1.530 34 H CB 1.123 30.833 29.762 -0.087 0.000 1.837 34 H HN 0.190 nan 8.280 nan 0.000 0.493 35 S N 3.698 119.250 115.700 -0.247 0.000 2.617 35 S HA 0.597 5.067 4.470 0.000 0.000 0.283 35 S C -0.575 173.772 174.600 -0.421 0.000 1.189 35 S CA -0.525 57.535 58.200 -0.233 0.000 1.036 35 S CB 1.258 64.396 63.200 -0.103 0.000 1.014 35 S HN 0.684 nan 8.310 nan 0.000 0.522 36 E N 0.941 120.983 120.200 -0.263 0.000 2.317 36 E HA 0.490 4.840 4.350 0.000 0.000 0.270 36 E C -0.657 175.878 176.600 -0.109 0.000 0.899 36 E CA -0.329 55.943 56.400 -0.213 0.000 0.814 36 E CB 1.155 30.732 29.700 -0.205 0.000 1.296 36 E HN 0.765 nan 8.360 nan 0.000 0.404 37 K N 3.548 123.898 120.400 -0.083 0.000 2.218 37 K HA 0.646 4.967 4.320 0.000 0.000 0.276 37 K C -0.592 175.985 176.600 -0.038 0.000 1.022 37 K CA -0.181 56.074 56.287 -0.054 0.000 0.946 37 K CB 0.597 33.069 32.500 -0.047 0.000 1.000 37 K HN 0.521 nan 8.250 nan 0.000 0.468 38 L N 2.211 123.418 121.223 -0.027 0.000 2.386 38 L HA 0.426 4.766 4.340 0.000 0.000 0.271 38 L C -1.002 175.862 176.870 -0.011 0.000 0.993 38 L CA -1.210 53.620 54.840 -0.016 0.000 0.819 38 L CB 2.504 44.558 42.059 -0.009 0.000 1.294 38 L HN 0.773 nan 8.230 nan 0.000 0.414 39 D N 2.032 122.428 120.400 -0.008 0.000 2.217 39 D HA 0.170 4.811 4.640 0.000 0.000 0.248 39 D C -0.240 176.059 176.300 -0.001 0.000 1.008 39 D CA -0.529 53.468 54.000 -0.006 0.000 0.914 39 D CB 1.868 42.664 40.800 -0.007 0.000 1.182 39 D HN 0.234 nan 8.370 nan 0.000 0.451 40 K N 0.464 120.864 120.400 -0.000 0.000 2.477 40 K HA 0.062 4.382 4.320 0.000 0.000 0.275 40 K C 0.895 177.496 176.600 0.003 0.000 1.054 40 K CA 1.121 57.410 56.287 0.003 0.000 1.135 40 K CB -0.210 32.290 32.500 -0.000 0.000 0.854 40 K HN 0.682 nan 8.250 nan 0.000 0.484 41 G N 3.050 111.855 108.800 0.008 0.000 2.217 41 G HA2 -0.258 3.703 3.960 0.000 0.000 0.246 41 G HA3 -0.258 3.703 3.960 0.000 0.000 0.246 41 G C -0.125 174.781 174.900 0.011 0.000 0.990 41 G CA 0.154 45.258 45.100 0.007 0.000 0.627 41 G HN 0.677 nan 8.290 nan 0.000 0.522 42 E N -0.191 120.015 120.200 0.009 0.000 2.390 42 E HA 0.502 4.852 4.350 0.000 0.000 0.261 42 E C -0.205 176.405 176.600 0.016 0.000 1.076 42 E CA -0.169 56.236 56.400 0.008 0.000 0.905 42 E CB 1.803 31.505 29.700 0.002 0.000 0.984 42 E HN 0.128 nan 8.360 nan 0.000 0.427 43 V N 3.595 123.517 119.914 0.014 0.000 2.487 43 V HA 0.278 4.398 4.120 0.000 0.000 0.298 43 V C -0.899 175.200 176.094 0.008 0.000 1.028 43 V CA -0.774 61.539 62.300 0.020 0.000 0.860 43 V CB 1.580 33.419 31.823 0.026 0.000 0.991 43 V HN 0.421 nan 8.190 nan 0.000 0.427 44 L N 6.450 127.679 121.223 0.009 0.000 2.322 44 L HA 0.630 4.971 4.340 0.000 0.000 0.281 44 L C -0.560 176.309 176.870 -0.000 0.000 1.014 44 L CA -0.118 54.721 54.840 -0.002 0.000 0.815 44 L CB 1.493 43.549 42.059 -0.005 0.000 1.247 44 L HN 0.457 nan 8.230 nan 0.000 0.421 45 I N 5.272 125.827 120.570 -0.025 0.000 2.337 45 I HA 0.479 4.649 4.170 0.000 0.000 0.285 45 I C 0.146 176.241 176.117 -0.037 0.000 1.041 45 I CA -0.499 60.777 61.300 -0.040 0.000 1.199 45 I CB 0.611 38.515 38.000 -0.161 0.000 1.370 45 I HN 0.673 nan 8.210 nan 0.000 0.470 46 A N 6.513 129.335 122.820 0.004 0.000 2.276 46 A HA 0.556 4.877 4.320 0.000 0.000 0.316 46 A C -0.134 177.433 177.584 -0.029 0.000 1.229 46 A CA -0.500 51.513 52.037 -0.041 0.000 0.851 46 A CB 1.300 20.245 19.000 -0.092 0.000 1.165 46 A HN 0.755 nan 8.150 nan 0.000 0.513 47 Q N 1.465 121.246 119.800 -0.032 0.000 2.257 47 Q HA 0.557 4.897 4.340 0.000 0.000 0.262 47 Q C -1.543 174.416 176.000 -0.068 0.000 0.997 47 Q CA -0.613 55.210 55.803 0.033 0.000 0.873 47 Q CB 1.010 29.800 28.738 0.087 0.000 1.312 47 Q HN 0.620 nan 8.270 nan 0.000 0.450 48 F N 1.764 121.764 119.950 0.084 0.000 2.472 48 F HA 0.136 4.663 4.527 0.001 0.000 0.364 48 F C 1.132 176.966 175.800 0.057 0.000 1.090 48 F CA 0.098 58.134 58.000 0.061 0.000 1.188 48 F CB 1.058 40.083 39.000 0.042 0.000 1.105 48 F HN 0.488 nan 8.300 nan 0.000 0.536 49 T N -0.591 114.100 114.554 0.227 0.000 2.880 49 T HA 0.265 4.615 4.350 0.000 0.000 0.279 49 T C 1.149 175.954 174.700 0.175 0.000 0.990 49 T CA -0.197 62.006 62.100 0.172 0.000 0.938 49 T CB 1.072 70.019 68.868 0.133 0.000 1.206 49 T HN 0.695 nan 8.240 nan 0.000 0.573 50 E N -0.178 120.111 120.200 0.148 0.000 2.072 50 E HA -0.177 4.173 4.350 0.000 0.000 0.190 50 E C 1.800 178.417 176.600 0.028 0.000 0.982 50 E CA 1.106 57.548 56.400 0.069 0.000 0.803 50 E CB -0.758 28.954 29.700 0.020 0.000 0.755 50 E HN 0.803 nan 8.360 nan 0.000 0.453 51 H N 0.648 119.697 119.070 -0.034 0.000 2.426 51 H HA -0.002 4.554 4.556 0.001 0.000 0.298 51 H C 0.215 175.472 175.328 -0.118 0.000 1.107 51 H CA 1.668 57.648 56.048 -0.114 0.000 1.298 51 H CB -0.054 29.611 29.762 -0.161 0.000 1.377 51 H HN 0.062 nan 8.280 nan 0.000 0.519 52 T N 0.022 114.648 114.554 0.120 0.000 2.874 52 T HA 0.158 4.508 4.350 0.000 0.000 0.321 52 T C 1.013 175.863 174.700 0.250 0.000 1.075 52 T CA -0.010 62.179 62.100 0.148 0.000 0.966 52 T CB 1.098 70.059 68.868 0.155 0.000 1.001 52 T HN 0.393 nan 8.240 nan 0.000 0.476 53 S N 2.417 118.217 115.700 0.166 0.000 2.377 53 S HA 0.363 4.834 4.470 0.000 0.000 0.223 53 S C 0.995 175.739 174.600 0.239 0.000 1.030 53 S CA -0.008 58.273 58.200 0.136 0.000 0.970 53 S CB 0.168 63.397 63.200 0.049 0.000 0.830 53 S HN 0.751 nan 8.310 nan 0.000 0.473 54 A N 0.304 123.285 122.820 0.268 0.000 2.454 54 A HA 0.816 5.136 4.320 0.000 0.000 0.302 54 A C -1.163 176.573 177.584 0.253 0.000 1.079 54 A CA -0.897 51.320 52.037 0.301 0.000 0.731 54 A CB 1.137 20.235 19.000 0.164 0.000 1.299 54 A HN 0.388 nan 8.150 nan 0.000 0.413 55 I N 1.161 121.860 120.570 0.216 0.000 2.466 55 I HA 0.385 4.555 4.170 0.000 0.000 0.289 55 I C -0.171 175.994 176.117 0.080 0.000 1.026 55 I CA -0.379 60.972 61.300 0.084 0.000 1.078 55 I CB 2.090 40.055 38.000 -0.059 0.000 1.249 55 I HN 0.642 nan 8.210 nan 0.000 0.429 56 K N 5.692 126.130 120.400 0.065 0.000 2.182 56 K HA 0.702 5.023 4.320 0.000 0.000 0.262 56 K C -1.448 175.171 176.600 0.031 0.000 0.957 56 K CA -0.555 55.764 56.287 0.054 0.000 0.842 56 K CB 1.942 34.478 32.500 0.061 0.000 1.099 56 K HN 0.380 nan 8.250 nan 0.000 0.438 57 V N 4.936 124.865 119.914 0.025 0.000 2.378 57 V HA 0.405 4.525 4.120 0.000 0.000 0.288 57 V C -0.285 175.818 176.094 0.014 0.000 1.016 57 V CA -0.799 61.510 62.300 0.014 0.000 0.840 57 V CB 1.290 33.120 31.823 0.011 0.000 0.994 57 V HN 0.720 nan 8.190 nan 0.000 0.431 58 R N 3.025 123.529 120.500 0.007 0.000 2.343 58 R HA 0.717 5.057 4.340 0.000 0.000 0.320 58 R C 0.204 176.505 176.300 0.002 0.000 0.956 58 R CA 0.359 56.462 56.100 0.005 0.000 0.836 58 R CB 1.637 31.936 30.300 -0.002 0.000 1.151 58 R HN 1.091 nan 8.270 nan 0.000 0.450 59 G N 2.508 111.312 108.800 0.006 0.000 2.381 59 G HA2 -0.125 3.835 3.960 0.000 0.000 0.672 59 G HA3 -0.125 3.835 3.960 0.000 0.000 0.672 59 G C -1.521 173.389 174.900 0.017 0.000 1.324 59 G CA -1.064 44.041 45.100 0.007 0.000 0.975 59 G HN 0.406 nan 8.290 nan 0.000 0.593 60 K N 0.507 120.918 120.400 0.019 0.000 2.310 60 K HA 0.598 4.918 4.320 0.000 0.000 0.290 60 K C 0.209 176.834 176.600 0.042 0.000 1.077 60 K CA 0.464 56.769 56.287 0.030 0.000 0.922 60 K CB 1.279 33.794 32.500 0.025 0.000 1.057 60 K HN 1.218 nan 8.250 nan 0.000 0.479 61 A N 3.257 126.113 122.820 0.059 0.000 2.587 61 A HA 0.428 4.748 4.320 0.000 0.000 0.293 61 A C -2.025 175.645 177.584 0.142 0.000 1.087 61 A CA -0.771 51.316 52.037 0.084 0.000 0.692 61 A CB 1.082 20.114 19.000 0.053 0.000 1.291 61 A HN 0.633 nan 8.150 nan 0.000 0.407 62 Y N 1.279 121.586 120.300 0.012 0.000 2.331 62 Y HA 0.717 5.267 4.550 0.001 0.000 0.338 62 Y C -0.789 175.123 175.900 0.020 0.000 0.976 62 Y CA -0.874 57.235 58.100 0.015 0.000 1.137 62 Y CB 0.885 39.354 38.460 0.015 0.000 1.172 62 Y HN 0.509 nan 8.280 nan 0.000 0.478 63 I N 6.301 126.648 120.570 -0.371 0.000 2.436 63 I HA 0.332 4.502 4.170 0.000 0.000 0.289 63 I C -0.979 174.909 176.117 -0.383 0.000 1.010 63 I CA -0.772 60.370 61.300 -0.263 0.000 1.098 63 I CB 1.931 39.858 38.000 -0.122 0.000 1.266 63 I HN 0.487 nan 8.210 nan 0.000 0.434 64 Q N 5.061 124.710 119.800 -0.251 0.000 2.307 64 Q HA 0.541 4.881 4.340 0.000 0.000 0.262 64 Q C -0.451 175.473 176.000 -0.127 0.000 0.961 64 Q CA -0.705 54.987 55.803 -0.186 0.000 0.882 64 Q CB 2.364 31.042 28.738 -0.099 0.000 1.264 64 Q HN 0.750 nan 8.270 nan 0.000 0.446 65 T N -2.054 112.415 114.554 -0.142 0.000 2.888 65 T HA 0.349 4.699 4.350 0.000 0.000 0.288 65 T C 0.725 175.280 174.700 -0.241 0.000 1.063 65 T CA -0.990 60.991 62.100 -0.198 0.000 1.010 65 T CB 1.647 70.412 68.868 -0.173 0.000 1.214 65 T HN 0.696 nan 8.240 nan 0.000 0.533 66 R N -0.280 119.998 120.500 -0.370 0.000 2.204 66 R HA -0.201 4.140 4.340 0.000 0.000 0.253 66 R C 1.115 177.300 176.300 -0.191 0.000 1.172 66 R CA 1.827 57.728 56.100 -0.332 0.000 0.994 66 R CB -0.495 29.557 30.300 -0.415 0.000 0.874 66 R HN 0.705 nan 8.270 nan 0.000 0.462 67 H N -0.945 118.084 119.070 -0.067 0.000 2.524 67 H HA 0.330 4.886 4.556 0.001 0.000 0.280 67 H C 0.925 176.227 175.328 -0.044 0.000 1.018 67 H CA 0.691 56.710 56.048 -0.047 0.000 1.165 67 H CB 0.250 29.989 29.762 -0.038 0.000 1.411 67 H HN 0.505 nan 8.280 nan 0.000 0.569 68 G N 0.113 108.928 108.800 0.024 0.000 2.466 68 G HA2 -0.135 3.825 3.960 0.000 0.000 0.316 68 G HA3 -0.135 3.825 3.960 0.000 0.000 0.316 68 G C -0.466 174.403 174.900 -0.052 0.000 1.270 68 G CA -0.451 44.649 45.100 -0.001 0.000 0.982 68 G HN 0.457 nan 8.290 nan 0.000 0.506 69 V N -1.166 118.711 119.914 -0.063 0.000 2.997 69 V HA 0.936 5.056 4.120 0.000 0.000 0.311 69 V C 0.433 176.459 176.094 -0.113 0.000 1.066 69 V CA -0.121 62.079 62.300 -0.167 0.000 1.039 69 V CB 1.526 33.216 31.823 -0.221 0.000 1.081 69 V HN 1.810 nan 8.190 nan 0.000 0.467 70 I N 1.050 121.512 120.570 -0.180 0.000 2.908 70 I HA 0.522 4.692 4.170 0.000 0.000 0.300 70 I C -1.148 174.930 176.117 -0.065 0.000 1.385 70 I CA -0.441 60.815 61.300 -0.072 0.000 1.004 70 I CB 2.220 40.199 38.000 -0.036 0.000 1.309 70 I HN 1.027 nan 8.210 nan 0.000 0.449 71 E N 3.844 124.059 120.200 0.025 0.000 2.187 71 E HA 0.505 4.855 4.350 0.000 0.000 0.268 71 E C -1.215 175.413 176.600 0.047 0.000 0.896 71 E CA -0.642 55.803 56.400 0.076 0.000 0.766 71 E CB 1.493 31.267 29.700 0.123 0.000 1.142 71 E HN 0.540 nan 8.360 nan 0.000 0.408 72 S N 3.347 119.074 115.700 0.045 0.000 2.480 72 S HA 0.303 4.774 4.470 0.000 0.000 0.286 72 S C -0.031 174.590 174.600 0.036 0.000 1.180 72 S CA -0.722 57.498 58.200 0.033 0.000 1.075 72 S CB 1.272 64.487 63.200 0.026 0.000 0.996 72 S HN 0.599 nan 8.310 nan 0.000 0.487 73 E N 2.582 122.799 120.200 0.029 0.000 3.269 73 E HA 0.262 4.613 4.350 0.000 0.000 0.221 73 E C 0.975 177.586 176.600 0.018 0.000 1.113 73 E CA -0.623 55.792 56.400 0.025 0.000 1.385 73 E CB 0.488 30.203 29.700 0.025 0.000 1.345 73 E HN 0.881 nan 8.360 nan 0.000 0.435 74 G N 0.000 108.810 108.800 0.017 0.000 0.000 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 74 G CA 0.000 45.107 45.100 0.012 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000