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 3ab0_1_F DATA FIRST_RESID 1 DATA SEQUENCE SQIVLTQSPA IMSASPGEKV TIScSARSSV SYMYWYQQKS GSSPKPWIYR DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAATYYcQQ YHSYPPTFGG DATA SEQUENCE GTKLEI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 2 Q N 0.913 120.728 119.800 0.026 0.000 2.379 2 Q HA 0.484 4.822 4.340 -0.004 0.000 0.278 2 Q C -1.049 174.956 176.000 0.009 0.000 1.068 2 Q CA -0.662 55.157 55.803 0.026 0.000 0.816 2 Q CB 2.443 31.202 28.738 0.036 0.000 1.387 2 Q HN 0.351 nan 8.270 nan 0.000 0.413 3 I N 2.153 122.730 120.570 0.012 0.000 3.075 3 I HA -0.063 4.105 4.170 -0.004 0.000 0.320 3 I C -1.026 175.088 176.117 -0.005 0.000 1.211 3 I CA 1.202 62.507 61.300 0.007 0.000 1.463 3 I CB 0.217 38.225 38.000 0.013 0.000 1.308 3 I HN 0.486 nan 8.210 nan 0.000 0.553 4 V N 7.859 127.775 119.914 0.004 0.000 3.078 4 V HA 0.482 4.600 4.120 -0.004 0.000 0.311 4 V C -0.816 175.286 176.094 0.014 0.000 1.138 4 V CA -0.834 61.470 62.300 0.006 0.000 1.007 4 V CB 2.347 34.180 31.823 0.017 0.000 1.045 4 V HN 0.631 nan 8.190 nan 0.000 0.432 5 L N 3.162 124.396 121.223 0.019 0.000 2.334 5 L HA 0.748 5.086 4.340 -0.004 0.000 0.275 5 L C 0.082 176.976 176.870 0.039 0.000 1.036 5 L CA 0.215 55.068 54.840 0.021 0.000 0.807 5 L CB 1.986 44.046 42.059 0.001 0.000 1.231 5 L HN 0.689 nan 8.230 nan 0.000 0.438 6 T N 1.852 116.430 114.554 0.039 0.000 2.881 6 T HA 0.444 4.792 4.350 -0.004 0.000 0.291 6 T C -0.632 174.098 174.700 0.050 0.000 0.990 6 T CA -0.554 61.573 62.100 0.044 0.000 0.976 6 T CB 1.556 70.448 68.868 0.040 0.000 0.970 6 T HN 0.481 nan 8.240 nan 0.000 0.438 7 Q N 1.380 121.211 119.800 0.052 0.000 2.226 7 Q HA 0.720 5.057 4.340 -0.004 0.000 0.256 7 Q C -0.831 175.208 176.000 0.066 0.000 0.962 7 Q CA -0.562 55.282 55.803 0.068 0.000 0.887 7 Q CB 1.411 30.184 28.738 0.058 0.000 1.282 7 Q HN 0.624 nan 8.270 nan 0.000 0.449 8 S N 2.427 118.179 115.700 0.086 0.000 2.575 8 S HA 0.669 5.137 4.470 -0.004 0.000 0.278 8 S C -2.718 171.925 174.600 0.071 0.000 1.139 8 S CA -1.408 56.833 58.200 0.067 0.000 0.954 8 S CB 1.271 64.508 63.200 0.061 0.000 1.054 8 S HN 0.455 nan 8.310 nan 0.000 0.483 9 P HA 0.476 nan 4.420 nan 0.000 0.287 9 P C 0.343 177.661 177.300 0.031 0.000 1.296 9 P CA -0.533 62.589 63.100 0.036 0.000 0.811 9 P CB 0.608 32.325 31.700 0.027 0.000 1.211 10 A N 0.040 122.874 122.820 0.022 0.000 1.972 10 A HA 0.024 4.342 4.320 -0.004 0.000 0.219 10 A C 0.982 178.573 177.584 0.012 0.000 1.169 10 A CA 1.517 53.562 52.037 0.014 0.000 0.635 10 A CB -0.841 18.167 19.000 0.014 0.000 0.810 10 A HN 0.563 nan 8.150 nan 0.000 0.446 11 I N -1.085 119.495 120.570 0.017 0.000 2.787 11 I HA 0.521 4.688 4.170 -0.004 0.000 0.294 11 I C -1.381 174.748 176.117 0.020 0.000 1.365 11 I CA -1.044 60.266 61.300 0.018 0.000 1.029 11 I CB 1.826 39.835 38.000 0.015 0.000 1.313 11 I HN 0.485 nan 8.210 nan 0.000 0.431 12 M N 4.302 123.916 119.600 0.024 0.000 2.773 12 M HA 0.675 5.152 4.480 -0.004 0.000 0.270 12 M C -1.460 174.855 176.300 0.024 0.000 1.238 12 M CA -0.648 54.665 55.300 0.021 0.000 0.832 12 M CB 1.953 34.564 32.600 0.018 0.000 1.672 12 M HN 0.325 nan 8.290 nan 0.000 0.480 13 S N -0.155 115.556 115.700 0.018 0.000 2.564 13 S HA 0.987 5.455 4.470 -0.004 0.000 0.274 13 S C -1.770 172.837 174.600 0.012 0.000 1.124 13 S CA 0.001 58.212 58.200 0.020 0.000 0.869 13 S CB 2.064 65.275 63.200 0.018 0.000 1.105 13 S HN 1.325 nan 8.310 nan 0.000 0.472 14 A N 1.876 124.704 122.820 0.013 0.000 2.527 14 A HA 0.879 5.196 4.320 -0.004 0.000 0.293 14 A C -0.794 176.793 177.584 0.004 0.000 1.117 14 A CA -0.656 51.383 52.037 0.004 0.000 0.723 14 A CB 1.677 20.675 19.000 -0.004 0.000 1.313 14 A HN 0.722 nan 8.150 nan 0.000 0.411 15 S N 1.151 116.849 115.700 -0.003 0.000 2.549 15 S HA 0.612 5.080 4.470 -0.004 0.000 0.297 15 S C -2.725 171.870 174.600 -0.007 0.000 1.115 15 S CA -1.064 57.134 58.200 -0.002 0.000 1.059 15 S CB 1.170 64.368 63.200 -0.004 0.000 1.046 15 S HN 0.487 nan 8.310 nan 0.000 0.506 16 P HA 0.166 nan 4.420 nan 0.000 0.254 16 P C 0.793 178.084 177.300 -0.016 0.000 1.186 16 P CA 1.040 64.136 63.100 -0.007 0.000 0.868 16 P CB -0.273 31.426 31.700 -0.001 0.000 0.856 17 G N 2.113 110.896 108.800 -0.028 0.000 2.205 17 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.180 17 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.180 17 G C 0.107 174.982 174.900 -0.041 0.000 1.004 17 G CA -0.490 44.588 45.100 -0.035 0.000 0.670 17 G HN 0.550 nan 8.290 nan 0.000 0.496 18 E N 1.339 121.516 120.200 -0.038 0.000 2.373 18 E HA 0.359 4.707 4.350 -0.004 0.000 0.267 18 E C 0.683 177.249 176.600 -0.056 0.000 1.032 18 E CA -0.565 55.812 56.400 -0.039 0.000 0.889 18 E CB 0.433 30.116 29.700 -0.029 0.000 0.984 18 E HN 0.233 nan 8.360 nan 0.000 0.425 19 K N 3.943 124.310 120.400 -0.054 0.000 2.379 19 K HA 0.105 4.422 4.320 -0.004 0.000 0.284 19 K C -1.486 175.076 176.600 -0.063 0.000 1.044 19 K CA -0.189 56.060 56.287 -0.065 0.000 0.974 19 K CB 0.677 33.144 32.500 -0.055 0.000 0.962 19 K HN 0.239 nan 8.250 nan 0.000 0.474 20 V N 4.276 124.140 119.914 -0.082 0.000 2.525 20 V HA 0.271 4.388 4.120 -0.004 0.000 0.299 20 V C -0.711 175.324 176.094 -0.098 0.000 1.034 20 V CA -0.747 61.505 62.300 -0.079 0.000 0.863 20 V CB 2.082 33.857 31.823 -0.079 0.000 0.999 20 V HN 0.915 nan 8.190 nan 0.000 0.423 21 T N 5.808 120.316 114.554 -0.077 0.000 2.807 21 T HA 0.759 5.106 4.350 -0.004 0.000 0.279 21 T C -0.417 174.247 174.700 -0.059 0.000 0.993 21 T CA -0.342 61.708 62.100 -0.083 0.000 0.970 21 T CB 1.520 70.357 68.868 -0.053 0.000 0.950 21 T HN 0.619 nan 8.240 nan 0.000 0.441 22 I N -0.373 120.150 120.570 -0.079 0.000 2.465 22 I HA 0.767 4.935 4.170 -0.004 0.000 0.291 22 I C -0.002 176.204 176.117 0.149 0.000 1.014 22 I CA -0.915 60.395 61.300 0.016 0.000 1.093 22 I CB 2.052 40.060 38.000 0.014 0.000 1.267 22 I HN 0.547 nan 8.210 nan 0.000 0.431 23 S N 5.192 121.006 115.700 0.189 0.000 2.585 23 S HA 0.619 5.087 4.470 -0.004 0.000 0.277 23 S C -0.657 174.127 174.600 0.306 0.000 1.241 23 S CA -0.376 57.970 58.200 0.243 0.000 1.041 23 S CB 1.345 64.626 63.200 0.136 0.000 0.987 23 S HN 0.874 nan 8.310 nan 0.000 0.512 24 c N 3.943 122.735 118.600 0.319 0.000 2.482 24 c HA 0.878 5.446 4.570 -0.004 0.000 0.317 24 c C -0.860 173.325 174.090 0.158 0.000 1.197 24 c CA -0.271 56.161 56.329 0.172 0.000 1.432 24 c CB 0.568 43.071 42.510 -0.012 0.000 2.062 24 c HN 1.005 nan 8.230 nan 0.000 0.471 25 S N 4.069 119.830 115.700 0.102 0.000 2.668 25 S HA 0.812 5.279 4.470 -0.004 0.000 0.277 25 S C -0.627 174.011 174.600 0.064 0.000 1.170 25 S CA -0.367 57.888 58.200 0.092 0.000 0.994 25 S CB 1.247 64.491 63.200 0.074 0.000 1.051 25 S HN 1.427 nan 8.310 nan 0.000 0.484 26 A N 2.221 125.081 122.820 0.066 0.000 2.269 26 A HA 0.825 5.143 4.320 -0.004 0.000 0.327 26 A C 1.084 178.691 177.584 0.039 0.000 1.112 26 A CA -0.852 51.212 52.037 0.045 0.000 0.865 26 A CB 0.861 19.886 19.000 0.041 0.000 1.227 26 A HN 0.855 nan 8.150 nan 0.000 0.498 27 R N -0.005 120.513 120.500 0.030 0.000 2.073 27 R HA 0.062 4.399 4.340 -0.004 0.000 0.229 27 R C 0.438 176.752 176.300 0.025 0.000 1.120 27 R CA 2.097 58.212 56.100 0.025 0.000 0.967 27 R CB -0.264 30.049 30.300 0.022 0.000 0.862 27 R HN 0.668 nan 8.270 nan 0.000 0.436 28 S N -1.724 113.992 115.700 0.027 0.000 2.715 28 S HA 0.348 4.816 4.470 -0.004 0.000 0.307 28 S C -0.975 173.645 174.600 0.033 0.000 1.119 28 S CA -0.717 57.499 58.200 0.026 0.000 0.937 28 S CB 1.731 64.945 63.200 0.024 0.000 1.150 28 S HN 0.216 nan 8.310 nan 0.000 0.521 29 S N 1.394 117.111 115.700 0.029 0.000 2.537 29 S HA 0.334 4.802 4.470 -0.004 0.000 0.286 29 S C -0.260 174.365 174.600 0.043 0.000 1.299 29 S CA -0.554 57.667 58.200 0.034 0.000 1.067 29 S CB -0.577 62.632 63.200 0.015 0.000 0.864 29 S HN 0.602 nan 8.310 nan 0.000 0.494 30 V N 3.188 123.144 119.914 0.071 0.000 2.715 30 V HA 0.623 4.741 4.120 -0.004 0.000 0.310 30 V C 0.773 176.889 176.094 0.036 0.000 1.054 30 V CA -0.593 61.739 62.300 0.053 0.000 0.928 30 V CB 1.491 33.330 31.823 0.027 0.000 1.007 30 V HN 0.780 nan 8.190 nan 0.000 0.437 31 S N 1.631 117.316 115.700 -0.024 0.000 2.348 31 S HA 0.238 4.706 4.470 -0.004 0.000 0.219 31 S C -0.060 174.305 174.600 -0.392 0.000 1.033 31 S CA 1.214 59.299 58.200 -0.191 0.000 0.974 31 S CB -0.276 62.803 63.200 -0.203 0.000 0.868 31 S HN 0.788 nan 8.310 nan 0.000 0.459 32 Y N -0.721 119.535 120.300 -0.073 0.000 2.605 32 Y HA 0.688 5.236 4.550 -0.004 0.000 0.343 32 Y C -0.454 175.149 175.900 -0.495 0.000 1.036 32 Y CA -1.136 56.828 58.100 -0.227 0.000 1.065 32 Y CB 1.399 39.768 38.460 -0.153 0.000 1.288 32 Y HN 0.025 nan 8.280 nan 0.000 0.481 33 M N 1.597 120.838 119.600 -0.597 0.000 2.464 33 M HA 0.518 4.996 4.480 -0.004 0.000 0.308 33 M C -2.218 173.715 176.300 -0.612 0.000 1.127 33 M CA -0.933 53.958 55.300 -0.681 0.000 0.913 33 M CB 1.317 33.265 32.600 -1.086 0.000 1.689 33 M HN 0.497 nan 8.290 nan 0.000 0.445 34 Y N 2.296 122.415 120.300 -0.302 0.000 2.350 34 Y HA 0.574 5.122 4.550 -0.003 0.000 0.338 34 Y C -1.382 174.276 175.900 -0.404 0.000 0.961 34 Y CA -0.288 57.680 58.100 -0.219 0.000 1.100 34 Y CB 1.330 39.714 38.460 -0.127 0.000 1.179 34 Y HN 0.661 nan 8.280 nan 0.000 0.454 35 W N 3.048 124.287 121.300 -0.102 0.000 2.606 35 W HA 0.622 5.280 4.660 -0.003 0.000 0.332 35 W C -1.291 175.137 176.519 -0.151 0.000 1.052 35 W CA -0.830 56.518 57.345 0.004 0.000 1.223 35 W CB 1.008 30.566 29.460 0.164 0.000 1.383 35 W HN 0.366 nan 8.180 nan 0.000 0.524 36 Y N 0.680 121.324 120.300 0.574 0.000 2.570 36 Y HA 0.392 4.941 4.550 -0.003 0.000 0.345 36 Y C -0.087 175.880 175.900 0.112 0.000 1.014 36 Y CA -1.486 56.834 58.100 0.367 0.000 1.063 36 Y CB 1.909 40.523 38.460 0.256 0.000 1.272 36 Y HN 0.267 nan 8.280 nan 0.000 0.477 37 Q N 2.449 122.188 119.800 -0.102 0.000 2.331 37 Q HA 0.344 4.682 4.340 -0.004 0.000 0.267 37 Q C -1.597 174.145 176.000 -0.430 0.000 1.006 37 Q CA -0.774 54.560 55.803 -0.781 0.000 0.818 37 Q CB 1.918 29.607 28.738 -1.748 0.000 1.276 37 Q HN 0.838 nan 8.270 nan 0.000 0.450 38 Q N 4.000 123.580 119.800 -0.367 0.000 2.309 38 Q HA 0.319 4.657 4.340 -0.004 0.000 0.270 38 Q C -0.969 174.920 176.000 -0.186 0.000 1.023 38 Q CA -0.682 55.005 55.803 -0.194 0.000 0.758 38 Q CB 1.352 30.045 28.738 -0.075 0.000 1.247 38 Q HN 0.491 nan 8.270 nan 0.000 0.455 39 K N 1.035 121.340 120.400 -0.159 0.000 2.140 39 K HA 0.246 4.564 4.320 -0.004 0.000 0.237 39 K C -0.047 176.517 176.600 -0.061 0.000 1.045 39 K CA -0.403 55.822 56.287 -0.103 0.000 0.896 39 K CB 0.479 32.932 32.500 -0.078 0.000 1.122 39 K HN 0.550 nan 8.250 nan 0.000 0.503 40 S N 1.007 116.684 115.700 -0.038 0.000 2.858 40 S HA 0.125 4.592 4.470 -0.004 0.000 0.328 40 S C 1.162 175.745 174.600 -0.029 0.000 1.149 40 S CA 0.668 58.854 58.200 -0.024 0.000 1.421 40 S CB -1.077 62.115 63.200 -0.014 0.000 1.461 40 S HN 0.825 nan 8.310 nan 0.000 0.587 41 G N 2.562 111.341 108.800 -0.035 0.000 2.267 41 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.257 41 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.257 41 G C 0.431 175.295 174.900 -0.059 0.000 0.998 41 G CA 0.274 45.348 45.100 -0.045 0.000 0.620 41 G HN 1.002 nan 8.290 nan 0.000 0.529 42 S N 0.373 116.039 115.700 -0.058 0.000 2.617 42 S HA 0.582 5.050 4.470 -0.004 0.000 0.259 42 S C 0.834 175.385 174.600 -0.082 0.000 1.301 42 S CA 0.598 58.763 58.200 -0.060 0.000 0.984 42 S CB 1.240 64.412 63.200 -0.046 0.000 0.954 42 S HN 1.944 nan 8.310 nan 0.000 0.572 43 S N 0.893 116.549 115.700 -0.073 0.000 2.525 43 S HA 0.281 4.749 4.470 -0.004 0.000 0.285 43 S C -2.596 171.949 174.600 -0.092 0.000 1.283 43 S CA -0.952 57.195 58.200 -0.088 0.000 1.072 43 S CB -0.776 62.386 63.200 -0.063 0.000 0.867 43 S HN 0.603 nan 8.310 nan 0.000 0.492 44 P HA 0.244 nan 4.420 nan 0.000 0.268 44 P C -0.281 177.008 177.300 -0.017 0.000 1.205 44 P CA -0.218 62.806 63.100 -0.125 0.000 0.771 44 P CB 0.420 31.967 31.700 -0.254 0.000 0.858 45 K N 3.183 123.626 120.400 0.072 0.000 2.208 45 K HA 0.458 4.776 4.320 -0.004 0.000 0.247 45 K C -2.513 174.354 176.600 0.445 0.000 0.953 45 K CA -2.189 54.231 56.287 0.222 0.000 0.837 45 K CB 1.365 34.019 32.500 0.257 0.000 1.131 45 K HN 0.302 nan 8.250 nan 0.000 0.431 46 P HA 0.050 nan 4.420 nan 0.000 0.276 46 P C -0.024 177.603 177.300 0.545 0.000 1.230 46 P CA -0.092 63.309 63.100 0.502 0.000 0.776 46 P CB 1.087 32.989 31.700 0.337 0.000 0.888 47 W N 3.252 124.622 121.300 0.116 0.000 3.954 47 W HA 0.275 4.933 4.660 -0.003 0.000 0.217 47 W C -0.099 176.467 176.519 0.078 0.000 0.896 47 W CA 0.041 57.427 57.345 0.068 0.000 2.196 47 W CB 0.580 30.088 29.460 0.080 0.000 1.005 47 W HN 0.102 nan 8.180 nan 0.000 0.782 48 I N 1.495 122.252 120.570 0.312 0.000 2.466 48 I HA 0.215 4.382 4.170 -0.004 0.000 0.289 48 I C -0.875 175.378 176.117 0.227 0.000 1.026 48 I CA -1.152 60.262 61.300 0.189 0.000 1.078 48 I CB 1.593 39.712 38.000 0.198 0.000 1.249 48 I HN -0.083 nan 8.210 nan 0.000 0.429 49 Y N 4.160 124.509 120.300 0.081 0.000 2.549 49 Y HA 0.831 5.378 4.550 -0.004 0.000 0.339 49 Y C 0.875 176.678 175.900 -0.162 0.000 1.053 49 Y CA -0.988 57.150 58.100 0.062 0.000 1.105 49 Y CB 0.930 39.545 38.460 0.258 0.000 1.258 49 Y HN 0.573 nan 8.280 nan 0.000 0.478 50 R N -0.552 119.695 120.500 -0.423 0.000 1.804 50 R HA -0.283 4.055 4.340 -0.004 0.000 0.082 50 R C 1.293 177.494 176.300 -0.164 0.000 0.945 50 R CA 3.203 59.044 56.100 -0.431 0.000 1.841 50 R CB -2.103 28.041 30.300 -0.259 0.000 0.352 50 R HN 1.067 nan 8.270 nan 0.000 0.703 51 T N -4.054 110.475 114.554 -0.042 0.000 3.367 51 T HA 0.256 4.604 4.350 -0.004 0.000 0.273 51 T C 0.739 175.480 174.700 0.069 0.000 0.879 51 T CA 0.904 63.066 62.100 0.102 0.000 0.952 51 T CB -0.062 68.941 68.868 0.225 0.000 1.236 51 T HN 0.265 nan 8.240 nan 0.000 0.532 52 S N 0.070 115.746 115.700 -0.041 0.000 2.651 52 S HA 0.394 4.862 4.470 -0.004 0.000 0.259 52 S C -0.082 174.426 174.600 -0.153 0.000 1.073 52 S CA -0.388 57.776 58.200 -0.060 0.000 1.090 52 S CB -0.165 63.015 63.200 -0.034 0.000 1.042 52 S HN 0.577 nan 8.310 nan 0.000 0.581 53 N N 2.168 120.677 118.700 -0.319 0.000 2.483 53 N HA 0.283 5.021 4.740 -0.004 0.000 0.264 53 N C -0.663 174.615 175.510 -0.388 0.000 1.197 53 N CA 0.039 52.801 53.050 -0.480 0.000 0.927 53 N CB 0.615 38.487 38.487 -1.024 0.000 1.065 53 N HN 0.320 nan 8.380 nan 0.000 0.461 54 L N 1.721 122.826 121.223 -0.197 0.000 2.453 54 L HA 0.278 4.616 4.340 -0.004 0.000 0.261 54 L C 1.334 178.217 176.870 0.022 0.000 1.179 54 L CA -0.445 54.323 54.840 -0.121 0.000 0.813 54 L CB 0.608 42.600 42.059 -0.112 0.000 1.110 54 L HN 0.644 nan 8.230 nan 0.000 0.466 55 A N 1.070 123.876 122.820 -0.024 0.000 3.051 55 A HA 0.012 4.330 4.320 -0.004 0.000 0.187 55 A C 1.582 179.197 177.584 0.051 0.000 1.690 55 A CA 0.763 52.854 52.037 0.089 0.000 0.677 55 A CB -0.757 18.253 19.000 0.016 0.000 1.164 55 A HN 0.690 nan 8.150 nan 0.000 0.473 56 S N -0.559 115.132 115.700 -0.014 0.000 2.701 56 S HA 0.411 4.878 4.470 -0.004 0.000 0.220 56 S C 0.775 175.361 174.600 -0.023 0.000 0.954 56 S CA 0.752 58.950 58.200 -0.003 0.000 0.936 56 S CB 0.120 63.324 63.200 0.007 0.000 0.777 56 S HN 1.893 nan 8.310 nan 0.000 0.518 57 G N 0.847 109.615 108.800 -0.053 0.000 2.245 57 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.130 57 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.130 57 G C -0.115 174.720 174.900 -0.107 0.000 1.040 57 G CA -0.767 44.300 45.100 -0.056 0.000 0.713 57 G HN 0.289 nan 8.290 nan 0.000 0.488 58 V N 1.760 121.542 119.914 -0.221 0.000 2.617 58 V HA 0.187 4.305 4.120 -0.004 0.000 0.304 58 V C -0.961 175.059 176.094 -0.124 0.000 1.040 58 V CA -0.315 61.762 62.300 -0.371 0.000 1.149 58 V CB 0.641 31.965 31.823 -0.832 0.000 0.914 58 V HN 0.327 nan 8.190 nan 0.000 0.487 59 P HA -0.131 nan 4.420 nan 0.000 0.260 59 P C 0.680 178.039 177.300 0.100 0.000 1.147 59 P CA 0.894 64.062 63.100 0.114 0.000 0.758 59 P CB 0.316 32.161 31.700 0.241 0.000 0.744 60 A N 4.935 127.772 122.820 0.028 0.000 1.997 60 A HA -0.281 4.037 4.320 -0.004 0.000 0.221 60 A C 2.270 179.846 177.584 -0.014 0.000 1.172 60 A CA 1.883 53.923 52.037 0.004 0.000 0.645 60 A CB -0.910 18.084 19.000 -0.011 0.000 0.813 60 A HN 0.568 nan 8.150 nan 0.000 0.454 61 R N -1.631 118.839 120.500 -0.052 0.000 2.174 61 R HA -0.162 4.176 4.340 -0.004 0.000 0.253 61 R C -0.322 175.827 176.300 -0.251 0.000 1.165 61 R CA 1.139 57.134 56.100 -0.175 0.000 0.984 61 R CB -0.296 29.847 30.300 -0.262 0.000 0.873 61 R HN 0.454 nan 8.270 nan 0.000 0.456 62 F N -0.051 119.874 119.950 -0.042 0.000 2.375 62 F HA 0.226 4.751 4.527 -0.003 0.000 0.333 62 F C 0.491 176.235 175.800 -0.093 0.000 1.104 62 F CA 0.014 57.980 58.000 -0.057 0.000 1.149 62 F CB 1.679 40.655 39.000 -0.040 0.000 1.190 62 F HN 0.047 nan 8.300 nan 0.000 0.533 63 S N 0.628 116.388 115.700 0.101 0.000 2.588 63 S HA 0.905 5.373 4.470 -0.004 0.000 0.269 63 S C -0.867 173.694 174.600 -0.065 0.000 1.157 63 S CA -0.786 57.413 58.200 -0.002 0.000 0.824 63 S CB 1.688 64.871 63.200 -0.028 0.000 1.126 63 S HN 1.017 nan 8.310 nan 0.000 0.464 64 G N -0.046 108.720 108.800 -0.057 0.000 2.706 64 G HA2 0.749 4.707 3.960 -0.004 0.000 0.297 64 G HA3 0.749 4.707 3.960 -0.004 0.000 0.297 64 G C -0.763 174.164 174.900 0.044 0.000 1.403 64 G CA -0.132 44.939 45.100 -0.048 0.000 0.954 64 G HN 1.670 nan 8.290 nan 0.000 0.500 65 S N -0.358 115.404 115.700 0.104 0.000 2.790 65 S HA 0.979 5.447 4.470 -0.004 0.000 0.292 65 S C 0.057 174.729 174.600 0.120 0.000 1.197 65 S CA 0.239 58.497 58.200 0.096 0.000 0.851 65 S CB 1.517 64.724 63.200 0.012 0.000 1.217 65 S HN 2.729 nan 8.310 nan 0.000 0.526 66 G N -0.224 108.522 108.800 -0.089 0.000 2.440 66 G HA2 0.465 4.423 3.960 -0.004 0.000 0.684 66 G HA3 0.465 4.423 3.960 -0.004 0.000 0.684 66 G C -0.620 173.800 174.900 -0.799 0.000 1.309 66 G CA 0.070 44.897 45.100 -0.456 0.000 0.931 66 G HN 2.347 nan 8.290 nan 0.000 0.612 67 S N -0.890 114.258 115.700 -0.920 0.000 2.552 67 S HA 0.945 5.413 4.470 -0.004 0.000 0.272 67 S C 0.978 175.343 174.600 -0.392 0.000 1.150 67 S CA 0.732 58.573 58.200 -0.598 0.000 0.849 67 S CB 1.420 64.462 63.200 -0.263 0.000 1.113 67 S HN 3.094 nan 8.310 nan 0.000 0.458 68 G N 1.932 110.653 108.800 -0.131 0.000 3.377 68 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.304 68 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.304 68 G C 0.658 175.594 174.900 0.059 0.000 1.366 68 G CA 1.250 46.334 45.100 -0.028 0.000 1.020 68 G HN 2.279 nan 8.290 nan 0.000 0.621 69 T N -1.773 112.788 114.554 0.011 0.000 3.252 69 T HA 0.625 4.973 4.350 -0.004 0.000 0.286 69 T C 0.131 174.867 174.700 0.061 0.000 1.013 69 T CA 1.124 63.262 62.100 0.063 0.000 0.914 69 T CB 0.128 69.016 68.868 0.035 0.000 1.131 69 T HN 1.996 nan 8.240 nan 0.000 0.529 70 S N 0.327 116.020 115.700 -0.012 0.000 2.689 70 S HA 0.698 5.166 4.470 -0.004 0.000 0.274 70 S C -1.638 172.869 174.600 -0.155 0.000 1.176 70 S CA -0.811 57.386 58.200 -0.004 0.000 1.014 70 S CB 0.859 64.037 63.200 -0.036 0.000 1.071 70 S HN 0.269 nan 8.310 nan 0.000 0.478 71 Y N 1.235 121.612 120.300 0.128 0.000 2.545 71 Y HA 0.780 5.328 4.550 -0.003 0.000 0.348 71 Y C 0.236 176.369 175.900 0.389 0.000 1.002 71 Y CA -0.558 57.681 58.100 0.232 0.000 1.039 71 Y CB 2.641 41.253 38.460 0.253 0.000 1.271 71 Y HN 0.942 nan 8.280 nan 0.000 0.467 72 S N 2.372 118.354 115.700 0.469 0.000 2.571 72 S HA 0.624 5.092 4.470 -0.004 0.000 0.284 72 S C -1.613 172.888 174.600 -0.166 0.000 1.128 72 S CA -0.842 57.490 58.200 0.220 0.000 0.970 72 S CB 1.303 64.547 63.200 0.073 0.000 1.039 72 S HN 0.765 nan 8.310 nan 0.000 0.485 73 L N 3.412 124.184 121.223 -0.751 0.000 2.276 73 L HA 0.653 4.991 4.340 -0.004 0.000 0.286 73 L C -0.697 175.919 176.870 -0.424 0.000 1.061 73 L CA 0.156 54.420 54.840 -0.960 0.000 0.807 73 L CB 1.165 42.253 42.059 -1.618 0.000 1.177 73 L HN 0.935 nan 8.230 nan 0.000 0.429 74 T N 5.532 119.938 114.554 -0.246 0.000 2.856 74 T HA 0.614 4.962 4.350 -0.004 0.000 0.283 74 T C -0.379 174.251 174.700 -0.116 0.000 1.008 74 T CA -0.399 61.610 62.100 -0.151 0.000 0.997 74 T CB 1.607 70.408 68.868 -0.111 0.000 0.992 74 T HN 0.429 nan 8.240 nan 0.000 0.454 75 I N 1.897 122.362 120.570 -0.175 0.000 2.439 75 I HA 0.256 4.424 4.170 -0.004 0.000 0.285 75 I C 1.468 177.450 176.117 -0.224 0.000 1.021 75 I CA -0.899 60.216 61.300 -0.308 0.000 1.091 75 I CB 1.933 39.686 38.000 -0.412 0.000 1.242 75 I HN 0.792 nan 8.210 nan 0.000 0.439 76 S N 3.525 119.098 115.700 -0.211 0.000 2.363 76 S HA -0.132 4.336 4.470 -0.004 0.000 0.218 76 S C 1.265 175.789 174.600 -0.126 0.000 1.035 76 S CA 1.338 59.454 58.200 -0.140 0.000 1.043 76 S CB -0.162 62.967 63.200 -0.118 0.000 0.986 76 S HN 0.661 nan 8.310 nan 0.000 0.423 77 S N 0.074 115.691 115.700 -0.140 0.000 2.561 77 S HA 0.733 5.201 4.470 -0.004 0.000 0.282 77 S C -0.605 173.916 174.600 -0.131 0.000 1.123 77 S CA -0.630 57.504 58.200 -0.110 0.000 1.011 77 S CB 0.837 63.986 63.200 -0.085 0.000 1.244 77 S HN 0.553 nan 8.310 nan 0.000 0.503 78 M N 1.275 120.819 119.600 -0.093 0.000 2.322 78 M HA 0.502 4.980 4.480 -0.004 0.000 0.285 78 M C -1.377 174.900 176.300 -0.037 0.000 1.119 78 M CA -0.033 55.221 55.300 -0.076 0.000 0.953 78 M CB 1.929 34.498 32.600 -0.052 0.000 1.701 78 M HN 0.697 nan 8.290 nan 0.000 0.479 79 E N 2.182 122.373 120.200 -0.014 0.000 2.392 79 E HA 0.773 5.121 4.350 -0.004 0.000 0.269 79 E C -0.054 176.579 176.600 0.055 0.000 0.924 79 E CA 0.003 56.416 56.400 0.022 0.000 0.784 79 E CB 2.190 31.909 29.700 0.033 0.000 1.292 79 E HN 0.872 nan 8.360 nan 0.000 0.447 80 A N 2.172 125.026 122.820 0.056 0.000 1.933 80 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 80 A C 1.662 179.302 177.584 0.093 0.000 1.175 80 A CA 2.047 54.123 52.037 0.065 0.000 0.628 80 A CB -0.758 18.271 19.000 0.049 0.000 0.814 80 A HN 0.764 nan 8.150 nan 0.000 0.444 81 E N 0.021 120.286 120.200 0.109 0.000 2.160 81 E HA -0.231 4.117 4.350 -0.004 0.000 0.195 81 E C 0.813 177.538 176.600 0.208 0.000 0.991 81 E CA 1.342 57.826 56.400 0.141 0.000 0.810 81 E CB -0.445 29.346 29.700 0.152 0.000 0.742 81 E HN 0.538 nan 8.360 nan 0.000 0.466 82 D N 1.465 122.023 120.400 0.262 0.000 2.269 82 D HA 0.013 4.651 4.640 -0.004 0.000 0.208 82 D C 0.492 177.024 176.300 0.386 0.000 0.963 82 D CA 0.985 55.251 54.000 0.443 0.000 0.864 82 D CB -0.070 40.971 40.800 0.403 0.000 0.936 82 D HN 0.294 nan 8.370 nan 0.000 0.505 83 A N 0.558 123.517 122.820 0.231 0.000 2.451 83 A HA 0.534 4.852 4.320 -0.004 0.000 0.266 83 A C 0.326 177.984 177.584 0.124 0.000 1.119 83 A CA 0.376 52.530 52.037 0.196 0.000 0.786 83 A CB 0.320 19.390 19.000 0.117 0.000 1.061 83 A HN 0.219 nan 8.150 nan 0.000 0.503 84 A N 2.059 124.955 122.820 0.126 0.000 2.809 84 A HA 0.777 5.095 4.320 -0.004 0.000 0.310 84 A C -0.230 177.329 177.584 -0.042 0.000 1.138 84 A CA -0.234 51.769 52.037 -0.057 0.000 0.610 84 A CB 0.095 18.931 19.000 -0.274 0.000 1.432 84 A HN 0.891 nan 8.150 nan 0.000 0.597 85 T N 0.863 115.332 114.554 -0.142 0.000 2.799 85 T HA 0.618 4.966 4.350 -0.004 0.000 0.286 85 T C -1.363 173.228 174.700 -0.181 0.000 0.973 85 T CA 0.392 62.452 62.100 -0.067 0.000 1.035 85 T CB 0.262 69.143 68.868 0.023 0.000 0.932 85 T HN 0.339 nan 8.240 nan 0.000 0.469 86 Y N 1.500 121.771 120.300 -0.049 0.000 2.393 86 Y HA 0.539 5.087 4.550 -0.003 0.000 0.341 86 Y C -0.548 175.370 175.900 0.030 0.000 0.988 86 Y CA -0.980 57.174 58.100 0.091 0.000 1.078 86 Y CB 1.437 39.979 38.460 0.136 0.000 1.203 86 Y HN 0.608 nan 8.280 nan 0.000 0.453 87 Y N 1.590 122.148 120.300 0.430 0.000 2.446 87 Y HA 0.567 5.115 4.550 -0.003 0.000 0.345 87 Y C -0.150 175.921 175.900 0.285 0.000 0.984 87 Y CA -1.211 57.099 58.100 0.350 0.000 1.058 87 Y CB 1.535 40.184 38.460 0.315 0.000 1.220 87 Y HN 0.699 nan 8.280 nan 0.000 0.455 88 c N 1.557 120.221 118.600 0.106 0.000 2.435 88 c HA 0.827 5.394 4.570 -0.004 0.000 0.333 88 c C -0.720 173.332 174.090 -0.063 0.000 1.202 88 c CA -0.701 55.385 56.329 -0.405 0.000 1.830 88 c CB 1.278 43.221 42.510 -0.945 0.000 2.326 88 c HN 0.879 nan 8.230 nan 0.000 0.507 89 Q N 1.421 121.131 119.800 -0.149 0.000 2.340 89 Q HA 0.526 4.864 4.340 -0.004 0.000 0.276 89 Q C -1.461 174.495 176.000 -0.072 0.000 1.048 89 Q CA -0.063 55.648 55.803 -0.154 0.000 0.832 89 Q CB 2.509 31.143 28.738 -0.175 0.000 1.373 89 Q HN 0.997 nan 8.270 nan 0.000 0.409 90 Q N 1.440 121.164 119.800 -0.127 0.000 2.378 90 Q HA 0.512 4.850 4.340 -0.004 0.000 0.276 90 Q C -0.602 175.359 176.000 -0.064 0.000 1.083 90 Q CA -0.204 55.567 55.803 -0.053 0.000 0.856 90 Q CB 0.946 29.633 28.738 -0.085 0.000 1.383 90 Q HN 0.757 nan 8.270 nan 0.000 0.458 91 Y N -3.728 116.490 120.300 -0.135 0.000 2.506 91 Y HA 0.364 4.912 4.550 -0.003 0.000 0.290 91 Y C 0.900 176.735 175.900 -0.109 0.000 1.003 91 Y CA -0.103 57.871 58.100 -0.209 0.000 1.082 91 Y CB -0.199 38.065 38.460 -0.326 0.000 1.399 91 Y HN 0.741 nan 8.280 nan 0.000 0.586 92 H N 0.989 119.907 119.070 -0.253 0.000 2.518 92 H HA 0.041 4.595 4.556 -0.003 0.000 0.292 92 H C 0.555 175.914 175.328 0.051 0.000 1.068 92 H CA 1.600 57.603 56.048 -0.074 0.000 1.275 92 H CB 0.298 29.993 29.762 -0.111 0.000 1.375 92 H HN 0.243 nan 8.280 nan 0.000 0.563 93 S N 0.523 116.302 115.700 0.131 0.000 2.567 93 S HA 0.070 4.538 4.470 -0.004 0.000 0.262 93 S C -0.709 173.967 174.600 0.126 0.000 1.237 93 S CA -0.761 57.513 58.200 0.122 0.000 1.093 93 S CB -0.650 62.595 63.200 0.075 0.000 1.095 93 S HN 0.327 nan 8.310 nan 0.000 0.489 94 Y N 6.421 126.756 120.300 0.060 0.000 2.895 94 Y HA 0.153 4.700 4.550 -0.004 0.000 0.334 94 Y C -2.091 173.825 175.900 0.028 0.000 1.261 94 Y CA -0.347 57.780 58.100 0.045 0.000 1.560 94 Y CB 0.480 38.965 38.460 0.043 0.000 1.253 94 Y HN 0.458 nan 8.280 nan 0.000 0.582 95 P HA 0.335 nan 4.420 nan 0.000 0.284 95 P C -2.840 174.230 177.300 -0.384 0.000 1.292 95 P CA -2.222 60.294 63.100 -0.972 0.000 0.800 95 P CB 0.495 31.666 31.700 -0.882 0.000 1.188 96 P HA 0.217 nan 4.420 nan 0.000 0.271 96 P C -0.684 176.460 177.300 -0.260 0.000 1.216 96 P CA 0.432 63.391 63.100 -0.236 0.000 0.776 96 P CB 0.063 31.614 31.700 -0.248 0.000 0.881 97 T N -0.104 114.267 114.554 -0.306 0.000 2.993 97 T HA 0.641 4.989 4.350 -0.004 0.000 0.312 97 T C -0.810 173.714 174.700 -0.293 0.000 1.115 97 T CA -0.575 61.405 62.100 -0.199 0.000 1.027 97 T CB 0.556 69.371 68.868 -0.088 0.000 1.116 97 T HN -0.011 nan 8.240 nan 0.000 0.464 98 F N 0.889 120.849 119.950 0.015 0.000 2.432 98 F HA 0.715 5.240 4.527 -0.004 0.000 0.329 98 F C 1.374 177.222 175.800 0.079 0.000 1.076 98 F CA -0.462 57.578 58.000 0.067 0.000 1.018 98 F CB 1.234 40.277 39.000 0.072 0.000 1.201 98 F HN 0.958 nan 8.300 nan 0.000 0.489 99 G N 0.107 109.080 108.800 0.289 0.000 2.611 99 G HA2 0.362 4.320 3.960 -0.004 0.000 0.273 99 G HA3 0.362 4.320 3.960 -0.004 0.000 0.273 99 G C 1.023 176.044 174.900 0.202 0.000 1.305 99 G CA -0.233 44.968 45.100 0.169 0.000 1.010 99 G HN 0.899 nan 8.290 nan 0.000 0.509 100 G N -1.486 107.368 108.800 0.090 0.000 2.484 100 G HA2 0.438 4.396 3.960 -0.004 0.000 0.218 100 G HA3 0.438 4.396 3.960 -0.004 0.000 0.218 100 G C 0.995 175.852 174.900 -0.071 0.000 1.130 100 G CA 1.001 46.135 45.100 0.057 0.000 0.784 100 G HN 2.038 nan 8.290 nan 0.000 0.543 101 G N -1.496 107.126 108.800 -0.297 0.000 3.039 101 G HA2 0.115 4.073 3.960 -0.004 0.000 0.686 101 G HA3 0.115 4.073 3.960 -0.004 0.000 0.686 101 G C -0.498 174.221 174.900 -0.302 0.000 1.066 101 G CA -0.330 44.297 45.100 -0.788 0.000 0.774 101 G HN 0.563 nan 8.290 nan 0.000 0.591 102 T N 3.607 118.050 114.554 -0.184 0.000 2.770 102 T HA 0.513 4.861 4.350 -0.004 0.000 0.283 102 T C 0.442 175.159 174.700 0.028 0.000 0.988 102 T CA -0.604 61.489 62.100 -0.012 0.000 0.957 102 T CB 1.287 70.206 68.868 0.085 0.000 0.930 102 T HN 0.601 nan 8.240 nan 0.000 0.443 103 K N 3.044 123.456 120.400 0.020 0.000 2.276 103 K HA 0.440 4.758 4.320 -0.004 0.000 0.283 103 K C -0.717 175.923 176.600 0.067 0.000 1.044 103 K CA -0.722 55.589 56.287 0.039 0.000 0.944 103 K CB 0.858 33.370 32.500 0.020 0.000 1.012 103 K HN 0.235 nan 8.250 nan 0.000 0.472 104 L N 2.913 124.192 121.223 0.094 0.000 2.346 104 L HA 0.324 4.662 4.340 -0.004 0.000 0.274 104 L C -0.074 176.838 176.870 0.070 0.000 1.007 104 L CA -0.163 54.734 54.840 0.095 0.000 0.818 104 L CB 1.339 43.493 42.059 0.158 0.000 1.284 104 L HN 0.853 nan 8.230 nan 0.000 0.424 105 E N 1.117 121.348 120.200 0.052 0.000 8.964 105 E HA -0.222 4.126 4.350 -0.004 0.000 0.468 105 E C -1.029 175.589 176.600 0.030 0.000 1.286 105 E CA 0.514 56.938 56.400 0.039 0.000 2.235 105 E CB -0.056 29.671 29.700 0.045 0.000 1.018 105 E HN 0.369 nan 8.360 nan 0.000 0.273 106 I N 0.000 120.584 120.570 0.024 0.000 2.984 106 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 106 I CA 0.000 61.311 61.300 0.019 0.000 1.566 106 I CB 0.000 38.009 38.000 0.015 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494