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 2opo_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPQDIADRER IFKRFDTNGD GKISSSELGD ALKTLGSVTP DEVRRMMAEI DATA SEQUENCE DTDGDGFISF DEFTDFARAN RGLVKDVSKI F 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.690 174.700 -0.017 0.000 1.109 6 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 6 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 7 P HA -0.021 nan 4.420 nan 0.000 0.218 7 P C 1.645 178.938 177.300 -0.011 0.000 1.148 7 P CA 1.343 64.435 63.100 -0.013 0.000 0.822 7 P CB -0.067 31.626 31.700 -0.011 0.000 0.784 8 Q N -0.327 119.467 119.800 -0.009 0.000 2.167 8 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 8 Q C 1.665 177.659 176.000 -0.009 0.000 0.970 8 Q CA 1.507 57.306 55.803 -0.007 0.000 0.855 8 Q CB -0.701 28.034 28.738 -0.005 0.000 0.911 8 Q HN 0.161 nan 8.270 nan 0.000 0.438 9 D N -0.374 120.017 120.400 -0.014 0.000 2.117 9 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 9 D C 1.633 177.919 176.300 -0.023 0.000 0.982 9 D CA 0.863 54.851 54.000 -0.020 0.000 0.828 9 D CB 0.019 40.804 40.800 -0.025 0.000 0.967 9 D HN 0.282 nan 8.370 nan 0.000 0.464 10 I N 1.378 121.934 120.570 -0.023 0.000 2.202 10 I HA -0.159 4.009 4.170 -0.002 0.000 0.242 10 I C 2.565 178.671 176.117 -0.019 0.000 1.091 10 I CA 0.616 61.899 61.300 -0.028 0.000 1.368 10 I CB -1.571 36.412 38.000 -0.029 0.000 1.058 10 I HN -0.131 nan 8.210 nan 0.000 0.410 11 A N 0.954 123.768 122.820 -0.010 0.000 1.883 11 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 11 A C 1.986 179.574 177.584 0.007 0.000 1.186 11 A CA 2.191 54.227 52.037 -0.001 0.000 0.624 11 A CB -0.771 18.230 19.000 0.001 0.000 0.822 11 A HN 0.375 nan 8.150 nan 0.000 0.444 12 D N -1.158 119.244 120.400 0.004 0.000 2.144 12 D HA -0.087 4.551 4.640 -0.002 0.000 0.200 12 D C 2.099 178.403 176.300 0.007 0.000 0.978 12 D CA 1.081 55.087 54.000 0.009 0.000 0.833 12 D CB -0.262 40.541 40.800 0.006 0.000 0.961 12 D HN 0.473 nan 8.370 nan 0.000 0.470 13 R N 0.636 121.133 120.500 -0.005 0.000 2.062 13 R HA -0.065 4.274 4.340 -0.002 0.000 0.229 13 R C 1.929 178.240 176.300 0.017 0.000 1.128 13 R CA 1.086 57.179 56.100 -0.012 0.000 0.960 13 R CB 0.067 30.346 30.300 -0.035 0.000 0.855 13 R HN 0.161 nan 8.270 nan 0.000 0.432 14 E N -0.188 120.017 120.200 0.007 0.000 2.118 14 E HA -0.254 4.094 4.350 -0.002 0.000 0.195 14 E C 2.095 178.748 176.600 0.089 0.000 0.992 14 E CA 1.279 57.698 56.400 0.031 0.000 0.804 14 E CB -0.069 29.633 29.700 0.004 0.000 0.741 14 E HN 0.260 nan 8.360 nan 0.000 0.458 15 R N 0.796 121.334 120.500 0.063 0.000 2.061 15 R HA -0.126 4.212 4.340 -0.002 0.000 0.230 15 R C 2.293 178.649 176.300 0.094 0.000 1.140 15 R CA 1.207 57.350 56.100 0.072 0.000 0.940 15 R CB -0.157 30.172 30.300 0.049 0.000 0.839 15 R HN 0.078 nan 8.270 nan 0.000 0.429 16 I N 0.828 121.438 120.570 0.066 0.000 2.208 16 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 16 I C 2.294 178.427 176.117 0.026 0.000 1.097 16 I CA 1.372 62.697 61.300 0.041 0.000 1.363 16 I CB -0.940 37.005 38.000 -0.091 0.000 1.051 16 I HN 0.238 nan 8.210 nan 0.000 0.413 17 F N 2.086 121.974 119.950 -0.103 0.000 2.095 17 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 17 F C 2.562 178.390 175.800 0.046 0.000 1.104 17 F CA 1.875 59.829 58.000 -0.077 0.000 1.232 17 F CB -0.209 38.752 39.000 -0.066 0.000 0.987 17 F HN -0.069 nan 8.300 nan 0.000 0.475 18 K N -0.408 120.133 120.400 0.235 0.000 2.147 18 K HA -0.189 4.129 4.320 -0.002 0.000 0.205 18 K C 2.077 178.730 176.600 0.088 0.000 1.049 18 K CA 1.324 57.703 56.287 0.153 0.000 0.936 18 K CB -0.114 32.475 32.500 0.148 0.000 0.722 18 K HN 0.133 nan 8.250 nan 0.000 0.446 19 R N 0.178 120.757 120.500 0.132 0.000 2.062 19 R HA -0.054 4.285 4.340 -0.002 0.000 0.231 19 R C 2.002 178.387 176.300 0.142 0.000 1.136 19 R CA 1.414 57.598 56.100 0.140 0.000 0.948 19 R CB -0.650 29.766 30.300 0.193 0.000 0.845 19 R HN 0.086 nan 8.270 nan 0.000 0.430 20 F N 0.637 120.515 119.950 -0.120 0.000 2.171 20 F HA -0.113 4.413 4.527 -0.002 0.000 0.300 20 F C 0.891 176.567 175.800 -0.207 0.000 1.090 20 F CA 0.976 58.881 58.000 -0.158 0.000 1.293 20 F CB -0.540 38.339 39.000 -0.201 0.000 1.013 20 F HN 0.015 nan 8.300 nan 0.000 0.486 21 D N 0.021 120.363 120.400 -0.096 0.000 2.619 21 D HA 0.039 4.677 4.640 -0.002 0.000 0.224 21 D C 1.336 177.604 176.300 -0.053 0.000 1.133 21 D CA 0.338 54.242 54.000 -0.159 0.000 1.017 21 D CB -0.053 40.565 40.800 -0.303 0.000 1.077 21 D HN 0.213 nan 8.370 nan 0.000 0.503 22 T N -0.115 114.414 114.554 -0.042 0.000 2.881 22 T HA -0.230 4.118 4.350 -0.002 0.000 0.270 22 T C 1.396 176.089 174.700 -0.013 0.000 1.068 22 T CA 1.112 63.197 62.100 -0.026 0.000 1.131 22 T CB -0.245 68.599 68.868 -0.039 0.000 0.871 22 T HN 0.353 nan 8.240 nan 0.000 0.479 23 N N 1.253 119.946 118.700 -0.012 0.000 2.353 23 N HA 0.227 4.966 4.740 -0.002 0.000 0.185 23 N C 1.511 177.029 175.510 0.013 0.000 1.098 23 N CA 0.526 53.576 53.050 0.000 0.000 0.872 23 N CB -0.538 37.949 38.487 -0.000 0.000 0.970 23 N HN 0.598 nan 8.380 nan 0.000 0.467 24 G N 1.358 110.169 108.800 0.018 0.000 2.153 24 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.252 24 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.252 24 G C 0.340 175.274 174.900 0.056 0.000 0.994 24 G CA 0.566 45.691 45.100 0.042 0.000 0.698 24 G HN 0.666 nan 8.290 nan 0.000 0.521 25 D N -0.312 120.118 120.400 0.050 0.000 2.349 25 D HA 0.335 4.973 4.640 -0.002 0.000 0.224 25 D C 1.827 178.182 176.300 0.092 0.000 1.029 25 D CA 0.709 54.744 54.000 0.057 0.000 0.879 25 D CB -0.611 40.213 40.800 0.041 0.000 0.906 25 D HN 1.589 nan 8.370 nan 0.000 0.528 26 G N 0.495 109.384 108.800 0.147 0.000 2.175 26 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 26 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 26 G C 0.098 175.217 174.900 0.365 0.000 0.982 26 G CA 0.368 45.618 45.100 0.250 0.000 0.641 26 G HN 0.761 nan 8.290 nan 0.000 0.527 27 K N -0.605 119.935 120.400 0.232 0.000 2.482 27 K HA 0.808 5.126 4.320 -0.002 0.000 0.257 27 K C -0.863 175.751 176.600 0.024 0.000 0.969 27 K CA -1.371 55.045 56.287 0.214 0.000 0.842 27 K CB 2.044 34.629 32.500 0.140 0.000 1.359 27 K HN 0.130 nan 8.250 nan 0.000 0.441 28 I N 2.500 123.070 120.570 -0.000 0.000 2.330 28 I HA 0.128 4.296 4.170 -0.002 0.000 0.289 28 I C 0.274 176.399 176.117 0.014 0.000 1.001 28 I CA -0.622 60.645 61.300 -0.056 0.000 1.193 28 I CB 1.800 39.747 38.000 -0.088 0.000 1.345 28 I HN 0.823 nan 8.210 nan 0.000 0.461 29 S N 3.325 119.029 115.700 0.007 0.000 2.645 29 S HA 0.156 4.624 4.470 -0.002 0.000 0.266 29 S C 1.285 175.899 174.600 0.023 0.000 1.258 29 S CA -0.289 57.922 58.200 0.017 0.000 0.990 29 S CB 1.663 64.868 63.200 0.008 0.000 0.967 29 S HN 0.634 nan 8.310 nan 0.000 0.556 30 S N 0.676 116.390 115.700 0.023 0.000 2.365 30 S HA -0.170 4.299 4.470 -0.002 0.000 0.225 30 S C 2.110 176.719 174.600 0.016 0.000 1.039 30 S CA 1.978 60.193 58.200 0.025 0.000 1.033 30 S CB -1.054 62.157 63.200 0.019 0.000 0.887 30 S HN 0.812 nan 8.310 nan 0.000 0.447 31 S N 0.452 116.154 115.700 0.004 0.000 2.359 31 S HA -0.141 4.327 4.470 -0.002 0.000 0.224 31 S C 1.817 176.404 174.600 -0.022 0.000 1.035 31 S CA 1.762 59.958 58.200 -0.008 0.000 1.018 31 S CB -0.608 62.586 63.200 -0.010 0.000 0.876 31 S HN 0.680 nan 8.310 nan 0.000 0.448 32 E N 0.079 120.266 120.200 -0.022 0.000 2.085 32 E HA -0.171 4.177 4.350 -0.002 0.000 0.194 32 E C 2.055 178.620 176.600 -0.058 0.000 0.994 32 E CA 1.401 57.774 56.400 -0.045 0.000 0.801 32 E CB -0.267 29.413 29.700 -0.033 0.000 0.743 32 E HN 0.398 nan 8.360 nan 0.000 0.453 33 L N 0.423 121.654 121.223 0.012 0.000 2.046 33 L HA -0.047 4.291 4.340 -0.002 0.000 0.208 33 L C 2.153 179.021 176.870 -0.003 0.000 1.077 33 L CA 2.219 57.099 54.840 0.066 0.000 0.747 33 L CB -0.850 41.282 42.059 0.122 0.000 0.896 33 L HN 0.098 nan 8.230 nan 0.000 0.432 34 G N -1.306 107.493 108.800 -0.002 0.000 2.402 34 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 34 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 34 G C 1.258 176.126 174.900 -0.055 0.000 1.162 34 G CA 0.765 45.863 45.100 -0.004 0.000 0.777 34 G HN 0.406 nan 8.290 nan 0.000 0.539 35 D N 1.077 121.425 120.400 -0.087 0.000 2.117 35 D HA -0.043 4.596 4.640 -0.002 0.000 0.197 35 D C 2.817 178.996 176.300 -0.202 0.000 0.987 35 D CA 1.253 55.182 54.000 -0.118 0.000 0.829 35 D CB -0.446 40.287 40.800 -0.111 0.000 0.961 35 D HN 0.295 nan 8.370 nan 0.000 0.460 36 A N 0.785 123.398 122.820 -0.346 0.000 1.858 36 A HA -0.130 4.188 4.320 -0.002 0.000 0.216 36 A C 2.432 179.772 177.584 -0.406 0.000 1.190 36 A CA 1.005 52.659 52.037 -0.640 0.000 0.617 36 A CB -0.894 17.192 19.000 -1.523 0.000 0.827 36 A HN 0.202 nan 8.150 nan 0.000 0.443 37 L N -0.692 120.388 121.223 -0.238 0.000 2.013 37 L HA -0.259 4.079 4.340 -0.002 0.000 0.212 37 L C 2.604 179.430 176.870 -0.072 0.000 1.073 37 L CA 2.014 56.805 54.840 -0.082 0.000 0.753 37 L CB -0.540 41.538 42.059 0.031 0.000 0.890 37 L HN 0.360 nan 8.230 nan 0.000 0.432 38 K N -0.291 120.068 120.400 -0.068 0.000 2.152 38 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 38 K C 1.842 178.406 176.600 -0.059 0.000 1.048 38 K CA 1.800 58.059 56.287 -0.046 0.000 0.933 38 K CB -0.330 32.147 32.500 -0.039 0.000 0.721 38 K HN 0.488 nan 8.250 nan 0.000 0.447 39 T N -0.836 113.663 114.554 -0.092 0.000 3.228 39 T HA 0.004 4.353 4.350 -0.002 0.000 0.261 39 T C 1.381 176.047 174.700 -0.056 0.000 1.171 39 T CA 0.514 62.568 62.100 -0.078 0.000 1.056 39 T CB -0.253 68.555 68.868 -0.100 0.000 0.938 39 T HN 0.106 nan 8.240 nan 0.000 0.539 40 L N -0.247 120.946 121.223 -0.050 0.000 2.463 40 L HA 0.334 4.672 4.340 -0.002 0.000 0.219 40 L C 2.930 179.784 176.870 -0.027 0.000 1.088 40 L CA 0.468 55.286 54.840 -0.037 0.000 0.849 40 L CB -0.812 41.224 42.059 -0.040 0.000 1.012 40 L HN 0.426 nan 8.230 nan 0.000 0.468 41 G N 0.627 109.413 108.800 -0.023 0.000 2.499 41 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.221 41 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.221 41 G C 1.022 175.913 174.900 -0.016 0.000 1.109 41 G CA 1.067 46.158 45.100 -0.015 0.000 0.749 41 G HN 0.485 nan 8.290 nan 0.000 0.568 42 S N -0.453 115.234 115.700 -0.021 0.000 2.312 42 S HA 0.493 4.961 4.470 -0.002 0.000 0.211 42 S C -0.374 174.213 174.600 -0.020 0.000 1.315 42 S CA -0.714 57.475 58.200 -0.019 0.000 1.267 42 S CB 1.043 64.231 63.200 -0.020 0.000 1.072 42 S HN 0.168 nan 8.310 nan 0.000 0.490 43 V N 3.722 123.624 119.914 -0.019 0.000 2.488 43 V HA 0.493 4.611 4.120 -0.002 0.000 0.277 43 V C 0.755 176.839 176.094 -0.017 0.000 1.046 43 V CA 0.053 62.341 62.300 -0.019 0.000 0.986 43 V CB 0.872 32.682 31.823 -0.020 0.000 0.989 43 V HN 0.860 nan 8.190 nan 0.000 0.475 44 T N 5.216 119.761 114.554 -0.015 0.000 2.860 44 T HA 0.314 4.663 4.350 -0.002 0.000 0.299 44 T C -1.581 173.109 174.700 -0.016 0.000 1.045 44 T CA -0.998 61.094 62.100 -0.014 0.000 1.071 44 T CB 1.041 69.901 68.868 -0.012 0.000 0.985 44 T HN 0.567 nan 8.240 nan 0.000 0.537 45 P HA -0.070 nan 4.420 nan 0.000 0.216 45 P C 1.012 178.299 177.300 -0.021 0.000 1.150 45 P CA 1.003 64.092 63.100 -0.019 0.000 0.843 45 P CB 0.034 31.723 31.700 -0.018 0.000 0.787 46 D N -0.782 119.608 120.400 -0.017 0.000 2.144 46 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 46 D C 1.897 178.187 176.300 -0.017 0.000 0.978 46 D CA 1.000 54.989 54.000 -0.017 0.000 0.833 46 D CB -0.427 40.365 40.800 -0.013 0.000 0.961 46 D HN 0.302 nan 8.370 nan 0.000 0.470 47 E N 0.059 120.250 120.200 -0.015 0.000 2.077 47 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 47 E C 2.226 178.814 176.600 -0.021 0.000 0.989 47 E CA 0.571 56.962 56.400 -0.014 0.000 0.800 47 E CB 0.153 29.847 29.700 -0.010 0.000 0.746 47 E HN 0.071 nan 8.360 nan 0.000 0.452 48 V N 1.143 121.041 119.914 -0.025 0.000 2.343 48 V HA -0.256 3.862 4.120 -0.002 0.000 0.247 48 V C 2.408 178.479 176.094 -0.039 0.000 1.051 48 V CA 1.829 64.109 62.300 -0.033 0.000 1.036 48 V CB -0.496 31.308 31.823 -0.032 0.000 0.654 48 V HN 0.209 nan 8.190 nan 0.000 0.451 49 R N -0.085 120.392 120.500 -0.037 0.000 2.105 49 R HA -0.200 4.138 4.340 -0.002 0.000 0.239 49 R C 2.544 178.822 176.300 -0.038 0.000 1.135 49 R CA 1.810 57.885 56.100 -0.041 0.000 0.967 49 R CB -0.237 30.041 30.300 -0.037 0.000 0.861 49 R HN 0.392 nan 8.270 nan 0.000 0.442 50 R N 0.023 120.506 120.500 -0.029 0.000 2.075 50 R HA -0.111 4.227 4.340 -0.002 0.000 0.232 50 R C 2.351 178.634 176.300 -0.028 0.000 1.126 50 R CA 1.695 57.781 56.100 -0.023 0.000 0.963 50 R CB -0.190 30.101 30.300 -0.014 0.000 0.858 50 R HN 0.279 nan 8.270 nan 0.000 0.435 51 M N -0.075 119.503 119.600 -0.036 0.000 2.175 51 M HA -0.188 4.291 4.480 -0.002 0.000 0.264 51 M C 2.186 178.442 176.300 -0.074 0.000 1.063 51 M CA 1.437 56.705 55.300 -0.054 0.000 1.119 51 M CB 0.001 32.565 32.600 -0.061 0.000 1.377 51 M HN 0.154 nan 8.290 nan 0.000 0.415 52 M N 0.677 120.237 119.600 -0.066 0.000 2.080 52 M HA -0.126 4.352 4.480 -0.002 0.000 0.260 52 M C 2.049 178.313 176.300 -0.060 0.000 1.068 52 M CA 2.305 57.563 55.300 -0.070 0.000 1.109 52 M CB -0.695 31.863 32.600 -0.070 0.000 1.342 52 M HN 0.333 nan 8.290 nan 0.000 0.405 53 A N -0.854 121.937 122.820 -0.047 0.000 2.019 53 A HA -0.171 4.147 4.320 -0.002 0.000 0.219 53 A C 1.989 179.559 177.584 -0.023 0.000 1.164 53 A CA 1.912 53.930 52.037 -0.033 0.000 0.644 53 A CB -0.847 18.137 19.000 -0.026 0.000 0.805 53 A HN 0.694 nan 8.150 nan 0.000 0.449 54 E N -0.765 119.418 120.200 -0.029 0.000 2.208 54 E HA -0.013 4.335 4.350 -0.002 0.000 0.193 54 E C 1.502 178.092 176.600 -0.017 0.000 0.988 54 E CA 1.023 57.416 56.400 -0.012 0.000 0.828 54 E CB -0.058 29.639 29.700 -0.004 0.000 0.763 54 E HN 0.752 nan 8.360 nan 0.000 0.478 55 I N -0.028 120.501 120.570 -0.068 0.000 3.445 55 I HA -0.016 4.153 4.170 -0.002 0.000 0.288 55 I C 0.801 176.903 176.117 -0.025 0.000 1.198 55 I CA -0.096 61.148 61.300 -0.092 0.000 1.417 55 I CB 0.433 38.278 38.000 -0.258 0.000 1.205 55 I HN -0.109 nan 8.210 nan 0.000 0.448 56 D N 1.701 122.089 120.400 -0.021 0.000 2.498 56 D HA 0.009 4.647 4.640 -0.002 0.000 0.229 56 D C 1.172 177.480 176.300 0.013 0.000 1.188 56 D CA 0.357 54.362 54.000 0.008 0.000 1.028 56 D CB 0.434 41.227 40.800 -0.010 0.000 1.087 56 D HN 0.067 nan 8.370 nan 0.000 0.510 57 T N 1.364 115.933 114.554 0.026 0.000 2.720 57 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 57 T C 1.189 175.904 174.700 0.023 0.000 1.037 57 T CA 1.689 63.805 62.100 0.026 0.000 1.144 57 T CB -0.099 68.789 68.868 0.034 0.000 0.864 57 T HN 0.548 nan 8.240 nan 0.000 0.444 58 D N 0.496 120.915 120.400 0.031 0.000 2.349 58 D HA 0.174 4.813 4.640 -0.002 0.000 0.215 58 D C 1.434 177.748 176.300 0.024 0.000 1.016 58 D CA 0.659 54.678 54.000 0.031 0.000 0.870 58 D CB -0.837 39.987 40.800 0.040 0.000 0.917 58 D HN 0.445 nan 8.370 nan 0.000 0.524 59 G N 2.036 110.845 108.800 0.016 0.000 2.249 59 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.273 59 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.273 59 G C 0.488 175.389 174.900 0.001 0.000 1.036 59 G CA 0.598 45.698 45.100 -0.001 0.000 0.824 59 G HN 0.570 nan 8.290 nan 0.000 0.504 60 D N -0.767 119.649 120.400 0.027 0.000 2.340 60 D HA 0.333 4.971 4.640 -0.002 0.000 0.220 60 D C 1.788 178.095 176.300 0.012 0.000 1.039 60 D CA 0.639 54.672 54.000 0.055 0.000 0.866 60 D CB -0.480 40.390 40.800 0.117 0.000 0.913 60 D HN 1.541 nan 8.370 nan 0.000 0.523 61 G N -0.796 107.944 108.800 -0.101 0.000 2.175 61 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.244 61 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.244 61 G C -0.112 174.389 174.900 -0.666 0.000 0.982 61 G CA 0.111 44.989 45.100 -0.370 0.000 0.641 61 G HN 0.316 nan 8.290 nan 0.000 0.527 62 F N -0.254 119.698 119.950 0.004 0.000 2.599 62 F HA 0.711 5.237 4.527 -0.003 0.000 0.311 62 F C 0.346 176.154 175.800 0.013 0.000 1.076 62 F CA -1.269 56.735 58.000 0.006 0.000 0.937 62 F CB 1.521 40.527 39.000 0.010 0.000 1.282 62 F HN -0.065 nan 8.300 nan 0.000 0.460 63 I N 2.164 122.864 120.570 0.216 0.000 2.304 63 I HA 0.254 4.422 4.170 -0.002 0.000 0.291 63 I C 0.239 176.451 176.117 0.159 0.000 1.018 63 I CA -0.311 61.077 61.300 0.146 0.000 1.260 63 I CB 0.986 39.050 38.000 0.106 0.000 1.390 63 I HN 0.650 nan 8.210 nan 0.000 0.475 64 S N 5.318 121.106 115.700 0.147 0.000 2.624 64 S HA 0.193 4.662 4.470 -0.002 0.000 0.263 64 S C 0.919 175.628 174.600 0.182 0.000 1.287 64 S CA -0.449 57.837 58.200 0.144 0.000 0.990 64 S CB 0.824 64.099 63.200 0.125 0.000 0.950 64 S HN 0.585 nan 8.310 nan 0.000 0.561 65 F N 1.255 121.245 119.950 0.067 0.000 2.161 65 F HA -0.085 4.441 4.527 -0.002 0.000 0.300 65 F C 1.686 177.589 175.800 0.171 0.000 1.089 65 F CA 1.952 60.014 58.000 0.102 0.000 1.282 65 F CB -0.546 38.482 39.000 0.047 0.000 1.010 65 F HN 0.611 nan 8.300 nan 0.000 0.485 66 D N 0.272 120.744 120.400 0.120 0.000 2.117 66 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 66 D C 2.160 178.462 176.300 0.003 0.000 0.987 66 D CA 1.545 55.566 54.000 0.035 0.000 0.829 66 D CB -0.384 40.471 40.800 0.091 0.000 0.961 66 D HN 0.464 nan 8.370 nan 0.000 0.460 67 E N -0.484 119.749 120.200 0.055 0.000 2.110 67 E HA -0.150 4.198 4.350 -0.002 0.000 0.193 67 E C 1.860 178.506 176.600 0.077 0.000 0.988 67 E CA 0.421 56.860 56.400 0.065 0.000 0.804 67 E CB -0.166 29.582 29.700 0.080 0.000 0.745 67 E HN 0.248 nan 8.360 nan 0.000 0.458 68 F N 1.396 121.293 119.950 -0.089 0.000 2.146 68 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 68 F C 2.286 178.014 175.800 -0.120 0.000 1.096 68 F CA 1.521 59.466 58.000 -0.091 0.000 1.275 68 F CB -0.326 38.587 39.000 -0.144 0.000 1.008 68 F HN -0.121 nan 8.300 nan 0.000 0.480 69 T N 0.225 114.654 114.554 -0.208 0.000 2.708 69 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 69 T C 1.446 176.050 174.700 -0.160 0.000 1.037 69 T CA 1.661 63.601 62.100 -0.267 0.000 1.146 69 T CB -0.447 68.246 68.868 -0.292 0.000 0.865 69 T HN 0.258 nan 8.240 nan 0.000 0.435 70 D N 0.536 120.886 120.400 -0.085 0.000 2.133 70 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 70 D C 1.702 177.968 176.300 -0.056 0.000 0.997 70 D CA 0.869 54.841 54.000 -0.047 0.000 0.840 70 D CB -0.470 40.331 40.800 0.001 0.000 0.947 70 D HN 0.347 nan 8.370 nan 0.000 0.452 71 F N 1.479 121.315 119.950 -0.190 0.000 2.134 71 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 71 F C 2.240 177.888 175.800 -0.253 0.000 1.097 71 F CA 1.511 59.386 58.000 -0.209 0.000 1.264 71 F CB -0.247 38.611 39.000 -0.236 0.000 1.001 71 F HN -0.062 nan 8.300 nan 0.000 0.479 72 A N 0.457 123.079 122.820 -0.329 0.000 1.898 72 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 72 A C 2.280 179.701 177.584 -0.271 0.000 1.181 72 A CA 1.572 53.393 52.037 -0.360 0.000 0.620 72 A CB -0.706 18.076 19.000 -0.362 0.000 0.819 72 A HN 0.435 nan 8.150 nan 0.000 0.442 73 R N -0.510 119.867 120.500 -0.206 0.000 2.127 73 R HA -0.094 4.245 4.340 -0.002 0.000 0.238 73 R C 2.202 178.401 176.300 -0.169 0.000 1.134 73 R CA 1.272 57.285 56.100 -0.146 0.000 0.975 73 R CB -0.361 29.878 30.300 -0.102 0.000 0.865 73 R HN 0.511 nan 8.270 nan 0.000 0.447 74 A N 0.342 123.020 122.820 -0.236 0.000 2.123 74 A HA 0.033 4.351 4.320 -0.002 0.000 0.214 74 A C 0.475 177.877 177.584 -0.304 0.000 1.152 74 A CA 0.541 52.430 52.037 -0.246 0.000 0.728 74 A CB 0.244 19.088 19.000 -0.261 0.000 0.814 74 A HN 0.217 nan 8.150 nan 0.000 0.464 75 N N -0.458 118.008 118.700 -0.391 0.000 2.723 75 N HA 0.204 4.942 4.740 -0.002 0.000 0.290 75 N C 0.109 175.477 175.510 -0.237 0.000 1.882 75 N CA -0.208 52.625 53.050 -0.362 0.000 0.851 75 N CB 0.984 39.107 38.487 -0.606 0.000 1.234 75 N HN 0.162 nan 8.380 nan 0.000 0.491 76 R N 0.550 120.956 120.500 -0.157 0.000 2.127 76 R HA -0.060 4.279 4.340 -0.002 0.000 0.238 76 R C 2.031 178.295 176.300 -0.060 0.000 1.134 76 R CA 1.336 57.379 56.100 -0.096 0.000 0.975 76 R CB -0.362 29.897 30.300 -0.067 0.000 0.865 76 R HN 0.349 nan 8.270 nan 0.000 0.447 77 G N -0.267 108.498 108.800 -0.058 0.000 3.028 77 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.205 77 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.205 77 G C 0.888 175.783 174.900 -0.010 0.000 1.182 77 G CA -0.016 45.071 45.100 -0.022 0.000 0.860 77 G HN 0.166 nan 8.290 nan 0.000 0.507 78 L N -0.382 120.819 121.223 -0.038 0.000 2.117 78 L HA 0.218 4.557 4.340 -0.002 0.000 0.200 78 L C 2.773 179.677 176.870 0.056 0.000 1.110 78 L CA 1.210 56.053 54.840 0.004 0.000 0.774 78 L CB -0.566 41.467 42.059 -0.044 0.000 0.934 78 L HN -0.000 nan 8.230 nan 0.000 0.456 79 V N 0.237 120.172 119.914 0.036 0.000 2.343 79 V HA -0.274 3.844 4.120 -0.002 0.000 0.247 79 V C 2.598 178.748 176.094 0.094 0.000 1.051 79 V CA 1.953 64.305 62.300 0.087 0.000 1.036 79 V CB -0.683 31.184 31.823 0.073 0.000 0.654 79 V HN 0.431 nan 8.190 nan 0.000 0.451 80 K N -0.203 120.234 120.400 0.062 0.000 2.032 80 K HA -0.204 4.114 4.320 -0.002 0.000 0.209 80 K C 1.916 178.566 176.600 0.084 0.000 1.048 80 K CA 1.935 58.259 56.287 0.062 0.000 0.927 80 K CB -0.303 32.220 32.500 0.038 0.000 0.712 80 K HN 0.479 nan 8.250 nan 0.000 0.441 81 D N 0.146 120.607 120.400 0.101 0.000 2.110 81 D HA -0.095 4.544 4.640 -0.002 0.000 0.202 81 D C 2.084 178.534 176.300 0.250 0.000 0.975 81 D CA 0.863 54.952 54.000 0.149 0.000 0.839 81 D CB -0.402 40.492 40.800 0.156 0.000 0.996 81 D HN -0.085 nan 8.370 nan 0.000 0.464 82 V N 1.452 121.523 119.914 0.261 0.000 2.307 82 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 82 V C 2.683 178.961 176.094 0.307 0.000 1.045 82 V CA 2.004 64.512 62.300 0.346 0.000 1.024 82 V CB -0.732 31.202 31.823 0.185 0.000 0.651 82 V HN 0.269 nan 8.190 nan 0.000 0.449 83 S N -0.029 115.796 115.700 0.210 0.000 2.368 83 S HA -0.242 4.227 4.470 -0.002 0.000 0.225 83 S C 1.988 176.670 174.600 0.136 0.000 1.030 83 S CA 1.679 59.982 58.200 0.172 0.000 0.999 83 S CB -0.294 62.996 63.200 0.151 0.000 0.844 83 S HN 0.629 nan 8.310 nan 0.000 0.459 84 K N 0.461 120.929 120.400 0.114 0.000 2.044 84 K HA 0.250 4.569 4.320 -0.002 0.000 0.204 84 K C 2.209 178.821 176.600 0.019 0.000 1.045 84 K CA 1.367 57.691 56.287 0.061 0.000 0.951 84 K CB -0.297 32.230 32.500 0.044 0.000 0.738 84 K HN 0.387 nan 8.250 nan 0.000 0.443 85 I N 0.161 120.724 120.570 -0.010 0.000 2.193 85 I HA -0.147 4.022 4.170 -0.002 0.000 0.240 85 I C 0.883 176.812 176.117 -0.314 0.000 1.084 85 I CA 0.890 62.047 61.300 -0.237 0.000 1.365 85 I CB -0.050 37.666 38.000 -0.472 0.000 1.064 85 I HN -0.071 nan 8.210 nan 0.000 0.410 86 F N 0.000 119.977 119.950 0.045 0.000 0.000 86 F HA 0.000 4.526 4.527 -0.002 0.000 0.000 86 F CA 0.000 58.026 58.000 0.044 0.000 0.000 86 F CB 0.000 39.031 39.000 0.052 0.000 0.000 86 F HN 0.000 nan 8.300 nan 0.000 0.000