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 3h1i_1_T DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.715 174.900 -0.308 0.000 0.946 1 G CA 0.000 44.973 45.100 -0.211 0.000 0.502 2 I N 0.017 120.453 120.570 -0.223 0.000 2.505 2 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 2 I C 0.712 176.679 176.117 -0.249 0.000 1.104 2 I CA -0.326 60.881 61.300 -0.155 0.000 1.387 2 I CB 0.651 38.628 38.000 -0.039 0.000 1.404 2 I HN 0.368 nan 8.210 nan 0.000 0.528 3 H N 5.431 124.447 119.070 -0.090 0.000 2.595 3 H HA 0.233 4.789 4.556 0.000 0.000 0.265 3 H C 0.108 175.372 175.328 -0.107 0.000 0.953 3 H CA 0.139 56.104 56.048 -0.138 0.000 1.197 3 H CB 0.157 29.776 29.762 -0.238 0.000 1.438 3 H HN 0.597 nan 8.280 nan 0.000 0.531 4 F N 1.323 121.325 119.950 0.086 0.000 2.516 4 F HA 0.206 4.733 4.527 -0.000 0.000 0.351 4 F C 1.323 177.140 175.800 0.027 0.000 1.208 4 F CA 0.488 58.518 58.000 0.050 0.000 1.073 4 F CB 0.514 39.533 39.000 0.032 0.000 1.203 4 F HN 0.274 nan 8.300 nan 0.000 0.602 5 G N 2.227 111.174 108.800 0.245 0.000 3.382 5 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 5 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 5 G C 0.965 175.919 174.900 0.091 0.000 1.025 5 G CA -0.355 44.825 45.100 0.134 0.000 0.869 5 G HN 0.450 nan 8.290 nan 0.000 0.458 6 N N 0.885 119.639 118.700 0.090 0.000 2.305 6 N HA 0.138 4.878 4.740 -0.000 0.000 0.179 6 N C 2.378 177.923 175.510 0.058 0.000 1.019 6 N CA 0.910 53.998 53.050 0.064 0.000 0.869 6 N CB -0.200 38.328 38.487 0.069 0.000 1.000 6 N HN 0.409 nan 8.380 nan 0.000 0.431 7 L N 0.696 121.959 121.223 0.067 0.000 2.403 7 L HA -0.332 4.008 4.340 -0.000 0.000 0.237 7 L C 0.846 177.730 176.870 0.023 0.000 1.138 7 L CA 1.942 56.805 54.840 0.038 0.000 0.841 7 L CB -0.620 41.483 42.059 0.073 0.000 0.979 7 L HN 0.310 nan 8.230 nan 0.000 0.435 8 A N -2.173 120.666 122.820 0.032 0.000 2.567 8 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 8 A C -0.841 176.749 177.584 0.010 0.000 1.048 8 A CA -0.668 51.379 52.037 0.015 0.000 0.661 8 A CB 0.897 19.902 19.000 0.008 0.000 1.288 8 A HN 0.142 nan 8.150 nan 0.000 0.424 9 R N 0.800 121.299 120.500 -0.002 0.000 2.265 9 R HA 0.601 4.941 4.340 -0.000 0.000 0.314 9 R C -1.505 174.779 176.300 -0.026 0.000 1.053 9 R CA -0.025 56.066 56.100 -0.015 0.000 0.931 9 R CB 0.651 30.941 30.300 -0.016 0.000 1.024 9 R HN 0.553 nan 8.270 nan 0.000 0.457 10 V N 5.574 125.462 119.914 -0.043 0.000 2.686 10 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 10 V C -0.558 175.462 176.094 -0.123 0.000 1.065 10 V CA -0.797 61.467 62.300 -0.061 0.000 0.894 10 V CB 2.109 33.910 31.823 -0.036 0.000 1.004 10 V HN 0.814 nan 8.190 nan 0.000 0.424 11 R N 2.253 122.642 120.500 -0.184 0.000 2.686 11 R HA 0.642 4.982 4.340 -0.000 0.000 0.286 11 R C -0.951 175.109 176.300 -0.400 0.000 0.969 11 R CA -1.069 54.769 56.100 -0.437 0.000 0.898 11 R CB 1.522 31.419 30.300 -0.672 0.000 1.183 11 R HN 1.015 nan 8.270 nan 0.000 0.456 12 H N 1.776 120.840 119.070 -0.010 0.000 2.983 12 H HA -0.156 4.400 4.556 -0.000 0.000 0.327 12 H C -0.928 174.392 175.328 -0.014 0.000 1.031 12 H CA 0.355 56.395 56.048 -0.012 0.000 1.053 12 H CB -1.114 28.645 29.762 -0.004 0.000 1.609 12 H HN 0.460 nan 8.280 nan 0.000 0.369 13 I N 3.495 124.092 120.570 0.045 0.000 2.622 13 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 13 I C -0.206 175.886 176.117 -0.042 0.000 1.202 13 I CA -0.471 60.837 61.300 0.013 0.000 1.075 13 I CB 1.112 39.113 38.000 0.001 0.000 1.274 13 I HN 0.278 nan 8.210 nan 0.000 0.450 14 I N 5.355 125.884 120.570 -0.069 0.000 2.353 14 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 14 I C 0.250 176.184 176.117 -0.305 0.000 0.992 14 I CA -0.309 60.855 61.300 -0.226 0.000 1.268 14 I CB 1.816 39.654 38.000 -0.269 0.000 1.387 14 I HN 0.499 nan 8.210 nan 0.000 0.478 15 T N 2.181 116.496 114.554 -0.397 0.000 2.886 15 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 15 T C -1.050 173.460 174.700 -0.316 0.000 1.012 15 T CA -0.789 61.167 62.100 -0.241 0.000 0.982 15 T CB 1.175 69.993 68.868 -0.083 0.000 1.018 15 T HN 0.283 nan 8.240 nan 0.000 0.451 16 Y N 0.412 120.716 120.300 0.007 0.000 2.376 16 Y HA 0.768 5.318 4.550 0.000 0.000 0.340 16 Y C 0.250 176.153 175.900 0.005 0.000 0.965 16 Y CA -1.150 56.954 58.100 0.006 0.000 1.078 16 Y CB 2.193 40.658 38.460 0.008 0.000 1.193 16 Y HN 0.807 nan 8.280 nan 0.000 0.452 17 S N 2.996 118.786 115.700 0.150 0.000 2.588 17 S HA 0.786 5.256 4.470 -0.000 0.000 0.275 17 S C -1.163 173.481 174.600 0.073 0.000 1.130 17 S CA -0.952 57.301 58.200 0.089 0.000 0.855 17 S CB 1.646 64.877 63.200 0.052 0.000 1.116 17 S HN 0.512 nan 8.310 nan 0.000 0.472 18 L N 1.220 122.474 121.223 0.052 0.000 2.342 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 18 L C 0.576 177.471 176.870 0.041 0.000 1.008 18 L CA -0.913 53.956 54.840 0.048 0.000 0.818 18 L CB 1.736 43.820 42.059 0.041 0.000 1.296 18 L HN 0.684 nan 8.230 nan 0.000 0.427 19 S N 1.550 117.286 115.700 0.060 0.000 2.554 19 S HA 0.045 4.515 4.470 -0.000 0.000 0.290 19 S C -1.641 172.980 174.600 0.035 0.000 1.309 19 S CA -0.513 57.736 58.200 0.081 0.000 1.047 19 S CB 0.659 63.950 63.200 0.153 0.000 0.828 19 S HN 0.450 nan 8.310 nan 0.000 0.509 20 P HA 0.044 nan 4.420 nan 0.000 0.223 20 P C 0.445 177.597 177.300 -0.247 0.000 1.151 20 P CA 0.931 63.915 63.100 -0.194 0.000 0.787 20 P CB 0.018 31.519 31.700 -0.332 0.000 0.788 21 F N -0.271 119.683 119.950 0.008 0.000 2.802 21 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 21 F C 1.837 177.642 175.800 0.008 0.000 1.168 21 F CA 0.831 58.836 58.000 0.008 0.000 1.433 21 F CB -0.304 38.700 39.000 0.007 0.000 1.115 21 F HN -0.047 nan 8.300 nan 0.000 0.582 22 E N 0.036 120.317 120.200 0.135 0.000 2.489 22 E HA 0.072 4.422 4.350 -0.000 0.000 0.204 22 E C 0.401 177.029 176.600 0.046 0.000 1.006 22 E CA 0.146 56.599 56.400 0.088 0.000 0.936 22 E CB 0.172 29.917 29.700 0.075 0.000 1.002 22 E HN 0.518 nan 8.360 nan 0.000 0.488 23 Q N -0.072 119.740 119.800 0.020 0.000 2.445 23 Q HA 0.572 4.912 4.340 -0.000 0.000 0.281 23 Q C -0.267 175.725 176.000 -0.013 0.000 1.101 23 Q CA -0.929 54.875 55.803 0.002 0.000 0.833 23 Q CB 1.763 30.498 28.738 -0.005 0.000 1.416 23 Q HN -0.220 nan 8.270 nan 0.000 0.451 24 R N -0.155 120.340 120.500 -0.009 0.000 2.441 24 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 24 R C 0.697 176.981 176.300 -0.027 0.000 1.070 24 R CA 0.534 56.627 56.100 -0.012 0.000 1.047 24 R CB 1.013 31.313 30.300 -0.000 0.000 1.016 24 R HN 0.884 nan 8.270 nan 0.000 0.477 25 A N 4.489 127.290 122.820 -0.033 0.000 1.834 25 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 25 A C 0.963 178.527 177.584 -0.034 0.000 1.203 25 A CA 1.201 53.213 52.037 -0.042 0.000 0.621 25 A CB -0.187 18.790 19.000 -0.039 0.000 0.841 25 A HN 0.662 nan 8.150 nan 0.000 0.446 26 I N 1.153 121.706 120.570 -0.029 0.000 2.668 26 I HA 0.269 4.439 4.170 -0.000 0.000 0.276 26 I C -2.590 173.510 176.117 -0.030 0.000 1.139 26 I CA -1.704 59.576 61.300 -0.034 0.000 1.133 26 I CB 1.516 39.490 38.000 -0.043 0.000 1.327 26 I HN 0.185 nan 8.210 nan 0.000 0.520 27 P HA 0.283 nan 4.420 nan 0.000 0.284 27 P C -0.510 176.788 177.300 -0.004 0.000 1.258 27 P CA -0.263 62.834 63.100 -0.004 0.000 0.824 27 P CB 0.765 32.466 31.700 0.002 0.000 1.038 28 N N 0.834 119.547 118.700 0.021 0.000 2.714 28 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 28 N C 0.799 176.303 175.510 -0.009 0.000 1.024 28 N CA 0.477 53.551 53.050 0.040 0.000 0.726 28 N CB -1.978 36.531 38.487 0.037 0.000 0.908 28 N HN 0.364 nan 8.380 nan 0.000 0.542 29 I N -1.618 118.901 120.570 -0.085 0.000 2.423 29 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 29 I C 1.886 177.731 176.117 -0.454 0.000 1.151 29 I CA 1.607 62.721 61.300 -0.310 0.000 1.421 29 I CB -0.318 37.382 38.000 -0.500 0.000 1.079 29 I HN 0.232 nan 8.210 nan 0.000 0.431 30 F N 0.093 120.050 119.950 0.012 0.000 2.394 30 F HA 0.009 4.536 4.527 0.000 0.000 0.269 30 F C 2.793 178.602 175.800 0.014 0.000 1.012 30 F CA 0.836 58.842 58.000 0.011 0.000 1.138 30 F CB -1.243 37.759 39.000 0.002 0.000 1.140 30 F HN -0.068 nan 8.300 nan 0.000 0.623 31 S N -0.257 115.592 115.700 0.249 0.000 2.409 31 S HA -0.319 4.151 4.470 -0.000 0.000 0.237 31 S C 1.403 176.058 174.600 0.091 0.000 1.060 31 S CA 2.253 60.533 58.200 0.134 0.000 1.052 31 S CB -0.674 62.587 63.200 0.101 0.000 0.871 31 S HN 0.545 nan 8.310 nan 0.000 0.465 32 D N 0.893 121.337 120.400 0.072 0.000 3.161 32 D HA 0.442 5.082 4.640 -0.000 0.000 0.287 32 D C 1.964 178.286 176.300 0.037 0.000 1.343 32 D CA 0.879 54.907 54.000 0.047 0.000 1.070 32 D CB -0.608 40.212 40.800 0.033 0.000 1.188 32 D HN 0.325 nan 8.370 nan 0.000 0.409 33 A N 1.766 124.589 122.820 0.005 0.000 2.481 33 A HA -0.214 4.106 4.320 -0.000 0.000 0.204 33 A C 2.342 179.934 177.584 0.014 0.000 1.187 33 A CA 2.390 54.418 52.037 -0.015 0.000 0.928 33 A CB -1.499 17.452 19.000 -0.082 0.000 0.788 33 A HN 0.404 nan 8.150 nan 0.000 0.548 34 L N -0.251 120.963 121.223 -0.014 0.000 2.064 34 L HA -0.301 4.039 4.340 -0.000 0.000 0.234 34 L C -0.061 176.881 176.870 0.120 0.000 1.103 34 L CA 2.612 57.478 54.840 0.042 0.000 0.824 34 L CB -2.260 39.812 42.059 0.023 0.000 0.919 34 L HN 0.314 nan 8.230 nan 0.000 0.447 35 P HA -0.221 nan 4.420 nan 0.000 0.219 35 P C 1.130 178.541 177.300 0.186 0.000 1.161 35 P CA 1.913 65.109 63.100 0.160 0.000 0.909 35 P CB -0.165 31.605 31.700 0.115 0.000 0.793 36 N N -1.018 117.756 118.700 0.123 0.000 2.244 36 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 36 N C 1.665 177.248 175.510 0.121 0.000 1.016 36 N CA 1.062 54.172 53.050 0.101 0.000 0.866 36 N CB -0.654 37.871 38.487 0.064 0.000 0.980 36 N HN 0.054 nan 8.380 nan 0.000 0.430 37 V N 0.801 120.803 119.914 0.147 0.000 2.295 37 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 37 V C 2.135 178.397 176.094 0.280 0.000 1.049 37 V CA 1.415 63.820 62.300 0.176 0.000 1.024 37 V CB -0.663 31.259 31.823 0.165 0.000 0.648 37 V HN 0.496 nan 8.190 nan 0.000 0.447 38 W N 1.257 122.608 121.300 0.084 0.000 2.353 38 W HA -0.212 4.448 4.660 -0.000 0.000 0.319 38 W C 2.793 179.339 176.519 0.045 0.000 1.207 38 W CA 1.902 59.279 57.345 0.053 0.000 1.291 38 W CB -0.266 29.192 29.460 -0.003 0.000 1.159 38 W HN 0.124 nan 8.180 nan 0.000 0.478 39 R N 0.380 120.913 120.500 0.055 0.000 2.159 39 R HA -0.272 4.068 4.340 -0.000 0.000 0.249 39 R C 2.458 178.702 176.300 -0.093 0.000 1.136 39 R CA 2.561 58.622 56.100 -0.064 0.000 0.951 39 R CB -0.495 29.824 30.300 0.032 0.000 0.876 39 R HN 0.230 nan 8.270 nan 0.000 0.440 40 R N -0.460 120.041 120.500 0.002 0.000 2.075 40 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 40 R C 2.347 178.678 176.300 0.052 0.000 1.140 40 R CA 1.852 57.966 56.100 0.024 0.000 0.928 40 R CB -0.876 29.456 30.300 0.053 0.000 0.834 40 R HN 0.338 nan 8.270 nan 0.000 0.429 41 F N 1.831 121.704 119.950 -0.128 0.000 2.048 41 F HA -0.378 4.149 4.527 -0.000 0.000 0.296 41 F C 2.292 177.916 175.800 -0.293 0.000 1.109 41 F CA 1.548 59.446 58.000 -0.170 0.000 1.214 41 F CB -0.144 38.787 39.000 -0.115 0.000 0.963 41 F HN 0.017 nan 8.300 nan 0.000 0.491 42 S N 0.601 116.074 115.700 -0.378 0.000 2.444 42 S HA -0.338 4.132 4.470 -0.000 0.000 0.225 42 S C 2.052 176.593 174.600 -0.098 0.000 1.042 42 S CA 2.478 60.375 58.200 -0.505 0.000 1.132 42 S CB -0.907 61.875 63.200 -0.695 0.000 1.099 42 S HN 0.705 nan 8.310 nan 0.000 0.417 43 S N 1.114 116.764 115.700 -0.084 0.000 2.421 43 S HA -0.271 4.199 4.470 -0.000 0.000 0.239 43 S C 1.699 176.326 174.600 0.044 0.000 1.054 43 S CA 1.496 59.692 58.200 -0.007 0.000 1.035 43 S CB -0.598 62.587 63.200 -0.024 0.000 0.840 43 S HN 0.418 nan 8.310 nan 0.000 0.475 44 Q N 0.232 120.060 119.800 0.047 0.000 2.204 44 Q HA 0.219 4.559 4.340 -0.000 0.000 0.198 44 Q C 2.519 178.535 176.000 0.026 0.000 0.946 44 Q CA 0.950 56.772 55.803 0.032 0.000 0.859 44 Q CB -1.027 27.714 28.738 0.004 0.000 0.946 44 Q HN 0.494 nan 8.270 nan 0.000 0.474 45 V N 0.692 120.649 119.914 0.072 0.000 2.313 45 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 45 V C 1.576 177.553 176.094 -0.194 0.000 1.070 45 V CA 1.736 64.023 62.300 -0.022 0.000 1.057 45 V CB -0.456 31.442 31.823 0.126 0.000 0.653 45 V HN 0.235 nan 8.190 nan 0.000 0.450 46 F N -0.005 119.944 119.950 -0.002 0.000 2.802 46 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 46 F C 2.108 177.881 175.800 -0.045 0.000 1.168 46 F CA 0.973 58.959 58.000 -0.023 0.000 1.433 46 F CB -0.094 38.888 39.000 -0.030 0.000 1.115 46 F HN 0.203 nan 8.300 nan 0.000 0.582 47 K N -1.366 119.061 120.400 0.044 0.000 2.367 47 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 47 K C 1.803 178.332 176.600 -0.117 0.000 1.132 47 K CA 0.431 56.709 56.287 -0.015 0.000 0.941 47 K CB 0.203 32.693 32.500 -0.017 0.000 1.052 47 K HN -0.003 nan 8.250 nan 0.000 0.507 48 V N 1.583 121.398 119.914 -0.164 0.000 2.278 48 V HA -0.106 4.014 4.120 -0.000 0.000 0.238 48 V C 2.286 178.150 176.094 -0.384 0.000 1.039 48 V CA 1.995 64.104 62.300 -0.318 0.000 1.017 48 V CB -0.625 31.046 31.823 -0.253 0.000 0.657 48 V HN 0.289 nan 8.190 nan 0.000 0.462 49 A N 0.782 123.470 122.820 -0.220 0.000 1.915 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 49 A C 0.475 178.010 177.584 -0.081 0.000 1.198 49 A CA 2.660 54.627 52.037 -0.118 0.000 0.647 49 A CB -2.177 16.748 19.000 -0.125 0.000 0.825 49 A HN 0.528 nan 8.150 nan 0.000 0.456 50 P HA -0.225 nan 4.420 nan 0.000 0.210 50 P C -1.218 176.083 177.300 0.002 0.000 1.151 50 P CA 2.905 65.992 63.100 -0.022 0.000 0.949 50 P CB -0.990 30.707 31.700 -0.005 0.000 0.786 51 P HA -0.206 nan 4.420 nan 0.000 0.215 51 P C 1.653 179.052 177.300 0.165 0.000 1.157 51 P CA 1.790 64.898 63.100 0.014 0.000 0.868 51 P CB -0.628 31.035 31.700 -0.062 0.000 0.788 52 F N -0.434 119.527 119.950 0.018 0.000 2.043 52 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 52 F C 2.671 178.511 175.800 0.067 0.000 1.121 52 F CA 0.350 58.367 58.000 0.029 0.000 1.199 52 F CB -0.985 38.013 39.000 -0.004 0.000 0.968 52 F HN -0.145 nan 8.300 nan 0.000 0.478 53 L N 0.940 122.317 121.223 0.257 0.000 2.013 53 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 53 L C 2.444 179.446 176.870 0.219 0.000 1.073 53 L CA 2.232 57.179 54.840 0.179 0.000 0.753 53 L CB -1.278 40.839 42.059 0.096 0.000 0.890 53 L HN 0.111 nan 8.230 nan 0.000 0.432 54 G N -1.164 107.737 108.800 0.168 0.000 2.476 54 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 54 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 54 G C 1.575 176.573 174.900 0.164 0.000 1.164 54 G CA 1.164 46.347 45.100 0.138 0.000 0.768 54 G HN 0.696 nan 8.290 nan 0.000 0.560 55 A N 0.235 123.171 122.820 0.193 0.000 1.841 55 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 55 A C 2.166 179.893 177.584 0.238 0.000 1.199 55 A CA 1.908 54.057 52.037 0.186 0.000 0.621 55 A CB -1.123 17.984 19.000 0.178 0.000 0.835 55 A HN 0.547 nan 8.150 nan 0.000 0.445 56 Y N 0.874 121.266 120.300 0.154 0.000 2.136 56 Y HA -0.360 4.190 4.550 -0.000 0.000 0.271 56 Y C 1.971 178.011 175.900 0.233 0.000 1.252 56 Y CA 2.358 60.583 58.100 0.208 0.000 1.117 56 Y CB -0.538 38.014 38.460 0.152 0.000 0.932 56 Y HN 0.278 nan 8.280 nan 0.000 0.512 57 L N -1.090 120.273 121.223 0.234 0.000 1.961 57 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 57 L C 2.437 179.370 176.870 0.106 0.000 1.072 57 L CA 1.366 56.279 54.840 0.122 0.000 0.749 57 L CB -1.151 41.004 42.059 0.160 0.000 0.889 57 L HN 0.342 nan 8.230 nan 0.000 0.432 58 L N -0.673 120.628 121.223 0.131 0.000 2.270 58 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 58 L C 2.326 179.339 176.870 0.240 0.000 1.107 58 L CA 1.780 56.714 54.840 0.156 0.000 0.772 58 L CB -0.824 41.294 42.059 0.098 0.000 0.902 58 L HN 0.302 nan 8.230 nan 0.000 0.439 59 Y N -0.753 119.561 120.300 0.023 0.000 2.177 59 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 59 Y C 2.593 178.446 175.900 -0.078 0.000 1.117 59 Y CA 1.466 59.541 58.100 -0.042 0.000 1.114 59 Y CB -0.826 37.560 38.460 -0.123 0.000 1.017 59 Y HN 0.144 nan 8.280 nan 0.000 0.505 60 S N 0.632 116.002 115.700 -0.550 0.000 2.369 60 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 60 S C 1.623 176.067 174.600 -0.260 0.000 1.043 60 S CA 1.816 59.662 58.200 -0.589 0.000 1.074 60 S CB -1.130 61.811 63.200 -0.432 0.000 0.962 60 S HN 0.746 nan 8.310 nan 0.000 0.433 61 W N 2.006 123.180 121.300 -0.211 0.000 2.292 61 W HA -0.239 4.421 4.660 -0.000 0.000 0.330 61 W C 2.414 178.880 176.519 -0.089 0.000 1.264 61 W CA 2.004 59.284 57.345 -0.109 0.000 1.235 61 W CB -1.267 28.161 29.460 -0.054 0.000 1.164 61 W HN 0.289 nan 8.180 nan 0.000 0.461 62 G N -0.792 108.068 108.800 0.099 0.000 2.469 62 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 62 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 62 G C 1.424 176.163 174.900 -0.268 0.000 1.150 62 G CA 1.790 46.766 45.100 -0.207 0.000 0.763 62 G HN 0.376 nan 8.290 nan 0.000 0.561 63 T N 0.451 114.865 114.554 -0.233 0.000 2.652 63 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 63 T C 2.524 177.136 174.700 -0.146 0.000 1.039 63 T CA 1.833 63.810 62.100 -0.206 0.000 1.153 63 T CB -0.179 68.418 68.868 -0.451 0.000 0.863 63 T HN 0.427 nan 8.240 nan 0.000 0.428 64 Q N 0.109 119.758 119.800 -0.252 0.000 2.020 64 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 64 Q C 2.409 178.250 176.000 -0.265 0.000 0.974 64 Q CA 1.477 57.146 55.803 -0.223 0.000 0.829 64 Q CB -0.203 28.404 28.738 -0.218 0.000 0.894 64 Q HN 0.422 nan 8.270 nan 0.000 0.433 65 E N 0.644 120.555 120.200 -0.482 0.000 2.187 65 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 65 E C 1.444 177.891 176.600 -0.255 0.000 1.004 65 E CA 1.234 57.326 56.400 -0.513 0.000 0.813 65 E CB -0.311 28.744 29.700 -1.076 0.000 0.736 65 E HN 0.343 nan 8.360 nan 0.000 0.468 66 F N 1.284 121.030 119.950 -0.340 0.000 2.098 66 F HA -0.043 4.484 4.527 0.000 0.000 0.294 66 F C 2.052 177.760 175.800 -0.154 0.000 1.107 66 F CA 1.645 59.521 58.000 -0.207 0.000 1.234 66 F CB -0.404 38.496 39.000 -0.166 0.000 1.002 66 F HN -0.021 nan 8.300 nan 0.000 0.472 67 E N 0.436 120.517 120.200 -0.198 0.000 2.171 67 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 67 E C 2.394 178.851 176.600 -0.239 0.000 0.997 67 E CA 0.989 57.231 56.400 -0.263 0.000 0.810 67 E CB -0.491 29.130 29.700 -0.132 0.000 0.738 67 E HN 0.447 nan 8.360 nan 0.000 0.467 68 R N 0.324 120.705 120.500 -0.199 0.000 2.090 68 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 68 R C 2.281 178.482 176.300 -0.164 0.000 1.110 68 R CA 0.491 56.497 56.100 -0.157 0.000 0.973 68 R CB -0.073 30.144 30.300 -0.137 0.000 0.869 68 R HN 0.143 nan 8.270 nan 0.000 0.440 69 L N 0.772 121.875 121.223 -0.200 0.000 2.622 69 L HA -0.071 4.269 4.340 -0.000 0.000 0.233 69 L C 1.952 178.690 176.870 -0.220 0.000 1.156 69 L CA 0.543 55.276 54.840 -0.178 0.000 0.866 69 L CB -0.168 41.805 42.059 -0.142 0.000 0.980 69 L HN 0.070 nan 8.230 nan 0.000 0.448 70 K N -0.018 120.212 120.400 -0.283 0.000 2.168 70 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 70 K C 0.815 177.326 176.600 -0.149 0.000 1.049 70 K CA 0.207 56.337 56.287 -0.261 0.000 0.974 70 K CB 0.158 32.460 32.500 -0.330 0.000 0.792 70 K HN 0.148 nan 8.250 nan 0.000 0.463 71 R N 2.833 123.255 120.500 -0.129 0.000 2.698 71 R HA -0.022 4.318 4.340 -0.000 0.000 0.266 71 R C 0.565 176.834 176.300 -0.051 0.000 1.026 71 R CA 0.229 56.282 56.100 -0.078 0.000 1.102 71 R CB -0.169 30.088 30.300 -0.072 0.000 0.978 71 R HN 0.251 nan 8.270 nan 0.000 0.436 72 K N 0.597 120.989 120.400 -0.013 0.000 2.144 72 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 72 K C -0.220 176.389 176.600 0.014 0.000 1.005 72 K CA -0.615 55.687 56.287 0.025 0.000 0.932 72 K CB 0.752 33.317 32.500 0.109 0.000 1.021 72 K HN 0.243 nan 8.250 nan 0.000 0.462 73 N N 3.240 121.931 118.700 -0.015 0.000 2.558 73 N HA 0.143 4.883 4.740 -0.000 0.000 0.233 73 N C -1.789 173.694 175.510 -0.045 0.000 1.038 73 N CA -2.407 50.616 53.050 -0.044 0.000 0.934 73 N CB 0.954 39.391 38.487 -0.082 0.000 1.175 73 N HN 0.458 nan 8.380 nan 0.000 0.512 74 P HA -0.189 nan 4.420 nan 0.000 0.223 74 P C 0.361 177.667 177.300 0.010 0.000 1.140 74 P CA 0.758 63.907 63.100 0.081 0.000 0.783 74 P CB 0.178 31.916 31.700 0.064 0.000 0.759 75 A N -0.567 122.212 122.820 -0.068 0.000 2.238 75 A HA -0.019 4.301 4.320 -0.000 0.000 0.208 75 A C 1.717 179.190 177.584 -0.185 0.000 1.177 75 A CA 0.570 52.552 52.037 -0.091 0.000 0.804 75 A CB -0.566 18.394 19.000 -0.068 0.000 0.823 75 A HN 0.037 nan 8.150 nan 0.000 0.482 76 D N -1.624 118.539 120.400 -0.396 0.000 2.354 76 D HA 0.061 4.701 4.640 -0.000 0.000 0.209 76 D C 0.076 175.975 176.300 -0.669 0.000 1.015 76 D CA 0.833 54.465 54.000 -0.613 0.000 0.867 76 D CB 0.160 40.408 40.800 -0.919 0.000 0.933 76 D HN 0.714 nan 8.370 nan 0.000 0.520 77 Y N 0.103 120.396 120.300 -0.011 0.000 2.588 77 Y HA 0.273 4.823 4.550 -0.000 0.000 0.247 77 Y C 1.356 177.251 175.900 -0.008 0.000 1.157 77 Y CA -0.301 57.793 58.100 -0.010 0.000 1.215 77 Y CB 0.431 38.884 38.460 -0.011 0.000 1.245 77 Y HN -0.197 nan 8.280 nan 0.000 0.534 78 E N 1.031 121.275 120.200 0.072 0.000 2.526 78 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 78 E C 0.069 176.691 176.600 0.037 0.000 1.091 78 E CA 0.120 56.550 56.400 0.050 0.000 0.880 78 E CB -0.003 29.708 29.700 0.019 0.000 0.873 78 E HN 0.449 nan 8.360 nan 0.000 0.527 79 N N 0.000 118.727 118.700 0.044 0.000 1.763 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 79 N CA 0.000 53.069 53.050 0.032 0.000 0.885 79 N CB 0.000 38.500 38.487 0.021 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667