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 1sd4_1_A DATA FIRST_RESID 5 DATA SEQUENCE QVEISXAEWD VXNIIWDKKS VSANEIVVEI QKYKEVSDKT IRTLITRLYK DATA SEQUENCE KEIIKRYKSE NIYFYSSNIK EDDIKXKTAK TFLNKLYGGD XKSLVLNFAK DATA SEQUENCE NEELNNKEIE ELRDILNDIS KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.024 176.000 0.039 0.000 1.003 5 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 5 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 6 V N -0.026 119.911 119.914 0.037 0.000 3.411 6 V HA -0.161 3.958 4.120 -0.001 0.000 0.484 6 V C -1.198 174.938 176.094 0.070 0.000 0.682 6 V CA 1.522 63.849 62.300 0.044 0.000 2.023 6 V CB -0.785 31.064 31.823 0.043 0.000 2.468 6 V HN 0.795 nan 8.190 nan 0.000 0.502 7 E N 4.693 124.937 120.200 0.073 0.000 2.314 7 E HA 0.751 5.100 4.350 -0.001 0.000 0.272 7 E C -0.810 175.858 176.600 0.113 0.000 0.884 7 E CA -1.003 55.463 56.400 0.110 0.000 0.753 7 E CB 2.948 32.706 29.700 0.097 0.000 1.213 7 E HN 0.599 nan 8.360 nan 0.000 0.432 8 I N 2.190 122.875 120.570 0.192 0.000 2.389 8 I HA 0.164 4.334 4.170 -0.001 0.000 0.288 8 I C 0.488 176.781 176.117 0.292 0.000 0.999 8 I CA -0.439 60.971 61.300 0.184 0.000 1.129 8 I CB 1.736 39.782 38.000 0.078 0.000 1.288 8 I HN 0.509 nan 8.210 nan 0.000 0.444 12 E N -0.313 119.930 120.200 0.071 0.000 2.204 12 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 12 E C 1.541 178.128 176.600 -0.023 0.000 0.989 12 E CA 0.992 57.390 56.400 -0.003 0.000 0.824 12 E CB -0.081 29.604 29.700 -0.025 0.000 0.756 12 E HN 0.748 nan 8.360 nan 0.000 0.477 13 W N 2.153 123.428 121.300 -0.042 0.000 2.374 13 W HA -0.183 4.477 4.660 -0.001 0.000 0.288 13 W C 1.059 177.558 176.519 -0.034 0.000 1.218 13 W CA 1.310 58.641 57.345 -0.023 0.000 1.245 13 W CB -0.019 29.466 29.460 0.042 0.000 1.126 13 W HN 0.134 nan 8.180 nan 0.000 0.545 14 D N 0.147 120.647 120.400 0.167 0.000 2.117 14 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 14 D C 1.344 177.629 176.300 -0.024 0.000 0.987 14 D CA 0.924 54.980 54.000 0.093 0.000 0.829 14 D CB -0.554 40.288 40.800 0.070 0.000 0.961 14 D HN -0.134 nan 8.370 nan 0.000 0.460 18 I N 2.413 122.963 120.570 -0.033 0.000 2.202 18 I HA -0.014 4.156 4.170 -0.001 0.000 0.242 18 I C 2.336 178.436 176.117 -0.028 0.000 1.091 18 I CA 0.946 62.231 61.300 -0.026 0.000 1.368 18 I CB -0.930 37.037 38.000 -0.055 0.000 1.058 18 I HN 0.136 nan 8.210 nan 0.000 0.410 19 I N -0.628 119.866 120.570 -0.127 0.000 2.202 19 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 19 I C 2.508 178.625 176.117 -0.000 0.000 1.091 19 I CA 1.325 62.555 61.300 -0.117 0.000 1.368 19 I CB -0.690 37.142 38.000 -0.280 0.000 1.058 19 I HN 0.323 nan 8.210 nan 0.000 0.410 20 W N 1.914 123.199 121.300 -0.024 0.000 2.421 20 W HA -0.216 4.443 4.660 -0.001 0.000 0.270 20 W C 2.235 178.757 176.519 0.005 0.000 1.233 20 W CA 1.553 58.890 57.345 -0.014 0.000 1.226 20 W CB -1.016 28.425 29.460 -0.031 0.000 1.121 20 W HN 0.466 nan 8.180 nan 0.000 0.579 21 D N -0.612 119.913 120.400 0.209 0.000 2.269 21 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 21 D C 0.581 176.939 176.300 0.096 0.000 0.963 21 D CA 1.160 55.236 54.000 0.127 0.000 0.864 21 D CB 0.090 40.943 40.800 0.088 0.000 0.936 21 D HN -0.158 nan 8.370 nan 0.000 0.505 22 K N -0.709 119.750 120.400 0.098 0.000 2.340 22 K HA 0.230 4.549 4.320 -0.001 0.000 0.244 22 K C 0.251 176.911 176.600 0.100 0.000 0.973 22 K CA -0.958 55.381 56.287 0.086 0.000 0.828 22 K CB 1.994 34.541 32.500 0.080 0.000 1.226 22 K HN -0.281 nan 8.250 nan 0.000 0.437 23 K N 0.740 121.194 120.400 0.089 0.000 2.026 23 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 23 K C 0.507 177.186 176.600 0.132 0.000 1.048 23 K CA 1.250 57.595 56.287 0.096 0.000 0.929 23 K CB 0.075 32.615 32.500 0.067 0.000 0.713 23 K HN 0.648 nan 8.250 nan 0.000 0.439 24 S N -1.910 113.877 115.700 0.145 0.000 2.547 24 S HA 0.575 5.044 4.470 -0.001 0.000 0.270 24 S C -1.515 173.218 174.600 0.223 0.000 1.150 24 S CA -0.674 57.644 58.200 0.197 0.000 0.850 24 S CB 1.647 65.012 63.200 0.276 0.000 1.118 24 S HN -0.011 nan 8.310 nan 0.000 0.461 25 V N 2.094 122.165 119.914 0.262 0.000 2.969 25 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 25 V C -0.116 176.094 176.094 0.193 0.000 1.192 25 V CA 0.141 62.589 62.300 0.246 0.000 0.962 25 V CB 2.131 34.030 31.823 0.125 0.000 1.045 25 V HN 1.641 nan 8.190 nan 0.000 0.428 26 S N 5.102 120.830 115.700 0.046 0.000 2.603 26 S HA 0.595 5.064 4.470 -0.001 0.000 0.268 26 S C 1.410 175.994 174.600 -0.027 0.000 1.317 26 S CA 0.244 58.338 58.200 -0.177 0.000 1.012 26 S CB 1.616 64.569 63.200 -0.413 0.000 0.926 26 S HN 1.911 nan 8.310 nan 0.000 0.539 27 A N 2.255 125.074 122.820 -0.001 0.000 1.940 27 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 27 A C 2.027 179.560 177.584 -0.084 0.000 1.176 27 A CA 1.839 53.822 52.037 -0.090 0.000 0.631 27 A CB -1.220 17.736 19.000 -0.074 0.000 0.814 27 A HN 0.850 nan 8.150 nan 0.000 0.446 28 N N -0.335 118.321 118.700 -0.073 0.000 2.142 28 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 28 N C 1.696 177.182 175.510 -0.041 0.000 1.023 28 N CA 1.535 54.551 53.050 -0.056 0.000 0.852 28 N CB -0.398 38.056 38.487 -0.054 0.000 0.998 28 N HN 0.763 nan 8.380 nan 0.000 0.424 29 E N 0.480 120.660 120.200 -0.033 0.000 2.077 29 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 29 E C 1.882 178.469 176.600 -0.023 0.000 0.989 29 E CA 0.682 57.075 56.400 -0.012 0.000 0.800 29 E CB -0.059 29.651 29.700 0.018 0.000 0.746 29 E HN 0.288 nan 8.360 nan 0.000 0.452 30 I N 0.257 120.801 120.570 -0.043 0.000 2.127 30 I HA -0.299 3.870 4.170 -0.001 0.000 0.241 30 I C 2.387 178.471 176.117 -0.055 0.000 1.075 30 I CA 0.881 62.142 61.300 -0.064 0.000 1.334 30 I CB -0.286 37.641 38.000 -0.121 0.000 1.040 30 I HN 0.080 nan 8.210 nan 0.000 0.405 31 V N 0.458 120.336 119.914 -0.059 0.000 2.282 31 V HA -0.283 3.836 4.120 -0.001 0.000 0.249 31 V C 2.444 178.525 176.094 -0.021 0.000 1.057 31 V CA 1.794 64.068 62.300 -0.043 0.000 1.032 31 V CB -0.431 31.365 31.823 -0.045 0.000 0.645 31 V HN 0.238 nan 8.190 nan 0.000 0.447 32 V N -0.037 119.867 119.914 -0.017 0.000 2.233 32 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 32 V C 2.586 178.682 176.094 0.003 0.000 1.050 32 V CA 2.258 64.555 62.300 -0.004 0.000 1.010 32 V CB -0.701 31.120 31.823 -0.003 0.000 0.637 32 V HN 0.619 nan 8.190 nan 0.000 0.444 33 E N -0.086 120.110 120.200 -0.006 0.000 2.049 33 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 33 E C 2.180 178.791 176.600 0.018 0.000 1.007 33 E CA 1.790 58.186 56.400 -0.008 0.000 0.809 33 E CB -0.452 29.234 29.700 -0.024 0.000 0.749 33 E HN 0.578 nan 8.360 nan 0.000 0.450 34 I N 1.212 121.791 120.570 0.016 0.000 2.315 34 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 34 I C 2.425 178.580 176.117 0.063 0.000 1.125 34 I CA 1.350 62.674 61.300 0.040 0.000 1.392 34 I CB -0.292 37.716 38.000 0.013 0.000 1.065 34 I HN 0.123 nan 8.210 nan 0.000 0.424 35 Q N 0.133 119.960 119.800 0.046 0.000 2.389 35 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 35 Q C 1.950 177.997 176.000 0.079 0.000 0.944 35 Q CA 0.546 56.379 55.803 0.050 0.000 0.908 35 Q CB 0.044 28.799 28.738 0.027 0.000 1.002 35 Q HN 0.351 nan 8.270 nan 0.000 0.493 36 K N -0.602 119.858 120.400 0.100 0.000 2.525 36 K HA -0.076 4.244 4.320 -0.001 0.000 0.192 36 K C 0.326 177.130 176.600 0.340 0.000 1.029 36 K CA 0.805 57.180 56.287 0.147 0.000 1.029 36 K CB 0.344 32.890 32.500 0.077 0.000 0.814 36 K HN 0.231 nan 8.250 nan 0.000 0.503 37 Y N -1.656 118.653 120.300 0.014 0.000 2.795 37 Y HA 0.211 4.760 4.550 -0.001 0.000 0.274 37 Y C -0.352 175.558 175.900 0.017 0.000 1.035 37 Y CA -0.795 57.316 58.100 0.018 0.000 1.252 37 Y CB 1.202 39.677 38.460 0.025 0.000 1.399 37 Y HN -0.174 nan 8.280 nan 0.000 0.579 38 K N -0.562 119.906 120.400 0.114 0.000 2.680 38 K HA 0.212 4.532 4.320 -0.001 0.000 0.295 38 K C -0.118 176.506 176.600 0.040 0.000 1.052 38 K CA -0.433 55.887 56.287 0.056 0.000 0.863 38 K CB 0.963 33.505 32.500 0.069 0.000 1.549 38 K HN -0.128 nan 8.250 nan 0.000 0.391 39 E N 0.146 120.361 120.200 0.025 0.000 4.034 39 E HA 0.258 4.607 4.350 -0.001 0.000 0.567 39 E C -0.738 175.873 176.600 0.018 0.000 0.339 39 E CA 1.372 57.783 56.400 0.017 0.000 3.626 39 E CB -0.165 29.542 29.700 0.011 0.000 2.218 39 E HN 0.403 nan 8.360 nan 0.000 0.331 40 V N 0.303 120.224 119.914 0.012 0.000 3.548 40 V HA -0.169 3.950 4.120 -0.001 0.000 0.496 40 V C 0.226 176.321 176.094 0.001 0.000 0.682 40 V CA 0.516 62.820 62.300 0.007 0.000 2.033 40 V CB -2.490 29.339 31.823 0.010 0.000 2.463 40 V HN 0.725 nan 8.190 nan 0.000 0.506 41 S N 2.093 117.791 115.700 -0.003 0.000 2.624 41 S HA 0.439 4.908 4.470 -0.001 0.000 0.263 41 S C 0.824 175.415 174.600 -0.015 0.000 1.287 41 S CA 0.081 58.277 58.200 -0.007 0.000 0.990 41 S CB 1.432 64.628 63.200 -0.007 0.000 0.950 41 S HN 0.706 nan 8.310 nan 0.000 0.561 42 D N 1.050 121.439 120.400 -0.017 0.000 2.104 42 D HA -0.095 4.544 4.640 -0.001 0.000 0.194 42 D C 1.831 178.113 176.300 -0.031 0.000 0.994 42 D CA 1.672 55.656 54.000 -0.026 0.000 0.830 42 D CB -0.288 40.499 40.800 -0.023 0.000 0.959 42 D HN 0.648 nan 8.370 nan 0.000 0.452 43 K N -0.035 120.351 120.400 -0.024 0.000 2.032 43 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 43 K C 2.299 178.882 176.600 -0.029 0.000 1.048 43 K CA 1.841 58.114 56.287 -0.024 0.000 0.927 43 K CB -0.467 32.023 32.500 -0.017 0.000 0.712 43 K HN 0.304 nan 8.250 nan 0.000 0.441 44 T N 0.106 114.646 114.554 -0.024 0.000 2.821 44 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 44 T C 2.027 176.704 174.700 -0.039 0.000 1.046 44 T CA 0.922 63.007 62.100 -0.025 0.000 1.139 44 T CB -0.468 68.391 68.868 -0.014 0.000 0.871 44 T HN 0.087 nan 8.240 nan 0.000 0.454 45 I N 1.123 121.666 120.570 -0.045 0.000 2.163 45 I HA -0.169 4.000 4.170 -0.001 0.000 0.243 45 I C 3.190 179.248 176.117 -0.097 0.000 1.085 45 I CA 1.433 62.692 61.300 -0.068 0.000 1.347 45 I CB -0.371 37.589 38.000 -0.066 0.000 1.044 45 I HN 0.174 nan 8.210 nan 0.000 0.408 46 R N 0.030 120.478 120.500 -0.086 0.000 2.096 46 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 46 R C 2.322 178.566 176.300 -0.094 0.000 1.127 46 R CA 1.832 57.871 56.100 -0.102 0.000 0.968 46 R CB -0.548 29.709 30.300 -0.071 0.000 0.861 46 R HN 0.352 nan 8.270 nan 0.000 0.440 47 T N 1.641 116.155 114.554 -0.065 0.000 2.821 47 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 47 T C 1.884 176.548 174.700 -0.060 0.000 1.046 47 T CA 0.961 63.031 62.100 -0.050 0.000 1.139 47 T CB -0.094 68.754 68.868 -0.033 0.000 0.871 47 T HN 0.122 nan 8.240 nan 0.000 0.454 48 L N 0.229 121.408 121.223 -0.073 0.000 2.046 48 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 48 L C 2.423 179.218 176.870 -0.125 0.000 1.077 48 L CA 1.232 56.022 54.840 -0.084 0.000 0.747 48 L CB -0.587 41.422 42.059 -0.084 0.000 0.896 48 L HN 0.257 nan 8.230 nan 0.000 0.432 49 I N -0.622 119.840 120.570 -0.180 0.000 2.179 49 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 49 I C 2.546 178.556 176.117 -0.178 0.000 1.088 49 I CA 1.619 62.748 61.300 -0.285 0.000 1.357 49 I CB -0.577 37.152 38.000 -0.453 0.000 1.051 49 I HN 0.248 nan 8.210 nan 0.000 0.409 50 T N 0.159 114.649 114.554 -0.108 0.000 2.684 50 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 50 T C 2.019 176.738 174.700 0.033 0.000 1.036 50 T CA 1.540 63.641 62.100 0.003 0.000 1.148 50 T CB -0.314 68.549 68.868 -0.008 0.000 0.863 50 T HN 0.269 nan 8.240 nan 0.000 0.436 51 R N 0.393 120.883 120.500 -0.017 0.000 2.073 51 R HA -0.005 4.334 4.340 -0.001 0.000 0.234 51 R C 2.419 178.704 176.300 -0.026 0.000 1.134 51 R CA 1.240 57.328 56.100 -0.020 0.000 0.952 51 R CB -0.449 29.834 30.300 -0.028 0.000 0.850 51 R HN 0.356 nan 8.270 nan 0.000 0.433 52 L N -0.657 120.540 121.223 -0.043 0.000 2.046 52 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 52 L C 2.370 179.240 176.870 -0.001 0.000 1.077 52 L CA 1.301 56.108 54.840 -0.055 0.000 0.747 52 L CB -0.616 41.372 42.059 -0.119 0.000 0.896 52 L HN 0.293 nan 8.230 nan 0.000 0.432 53 Y N 1.184 121.437 120.300 -0.078 0.000 2.145 53 Y HA -0.263 4.287 4.550 -0.001 0.000 0.286 53 Y C 2.478 178.363 175.900 -0.024 0.000 1.145 53 Y CA 1.588 59.676 58.100 -0.020 0.000 1.148 53 Y CB -0.100 38.373 38.460 0.023 0.000 0.981 53 Y HN -0.075 nan 8.280 nan 0.000 0.507 54 K N 0.695 121.003 120.400 -0.153 0.000 2.147 54 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 54 K C 1.805 178.297 176.600 -0.180 0.000 1.049 54 K CA 1.559 57.721 56.287 -0.209 0.000 0.936 54 K CB -0.207 32.247 32.500 -0.076 0.000 0.722 54 K HN 0.291 nan 8.250 nan 0.000 0.446 55 K N 0.426 120.755 120.400 -0.119 0.000 2.487 55 K HA 0.016 4.335 4.320 -0.001 0.000 0.192 55 K C -0.411 176.132 176.600 -0.095 0.000 1.027 55 K CA 0.281 56.516 56.287 -0.087 0.000 1.054 55 K CB 0.211 32.681 32.500 -0.051 0.000 0.824 55 K HN 0.179 nan 8.250 nan 0.000 0.510 56 E N -0.349 119.763 120.200 -0.147 0.000 2.791 56 E HA -0.229 4.120 4.350 -0.001 0.000 0.271 56 E C 0.573 177.150 176.600 -0.039 0.000 1.044 56 E CA 0.226 56.558 56.400 -0.114 0.000 0.814 56 E CB -0.934 28.706 29.700 -0.099 0.000 1.400 56 E HN 0.251 nan 8.360 nan 0.000 0.423 57 I N 0.002 120.550 120.570 -0.036 0.000 2.716 57 I HA 0.042 4.211 4.170 -0.001 0.000 0.259 57 I C 1.587 177.690 176.117 -0.023 0.000 1.172 57 I CA 1.186 62.468 61.300 -0.030 0.000 1.478 57 I CB -0.650 37.307 38.000 -0.072 0.000 1.104 57 I HN 0.243 nan 8.210 nan 0.000 0.439 58 I N -0.490 120.089 120.570 0.015 0.000 3.067 58 I HA 0.525 4.695 4.170 -0.001 0.000 0.312 58 I C -0.416 175.826 176.117 0.210 0.000 1.073 58 I CA -0.893 60.456 61.300 0.082 0.000 1.016 58 I CB 2.285 40.327 38.000 0.069 0.000 1.227 58 I HN -0.058 nan 8.210 nan 0.000 0.456 59 K N 1.904 122.446 120.400 0.237 0.000 2.433 59 K HA 0.790 5.109 4.320 -0.001 0.000 0.252 59 K C -1.305 175.408 176.600 0.189 0.000 1.015 59 K CA -1.037 55.411 56.287 0.269 0.000 0.860 59 K CB 2.543 35.146 32.500 0.172 0.000 1.359 59 K HN 0.961 nan 8.250 nan 0.000 0.452 60 R N -0.316 120.238 120.500 0.091 0.000 2.680 60 R HA 0.410 4.749 4.340 -0.001 0.000 0.269 60 R C -1.608 174.705 176.300 0.021 0.000 1.026 60 R CA -0.939 55.031 56.100 -0.217 0.000 0.889 60 R CB 1.015 30.779 30.300 -0.894 0.000 1.241 60 R HN 0.792 nan 8.270 nan 0.000 0.463 61 Y N -0.787 119.515 120.300 0.004 0.000 2.633 61 Y HA 0.674 5.224 4.550 -0.001 0.000 0.339 61 Y C -1.230 174.753 175.900 0.138 0.000 1.045 61 Y CA -1.367 56.782 58.100 0.081 0.000 1.098 61 Y CB 1.819 40.312 38.460 0.054 0.000 1.296 61 Y HN 0.731 nan 8.280 nan 0.000 0.494 62 K N 1.496 122.044 120.400 0.247 0.000 2.358 62 K HA 0.597 4.917 4.320 -0.001 0.000 0.260 62 K C -1.375 175.323 176.600 0.164 0.000 0.956 62 K CA -0.589 55.689 56.287 -0.014 0.000 0.834 62 K CB 1.482 33.828 32.500 -0.257 0.000 1.102 62 K HN 0.803 nan 8.250 nan 0.000 0.431 63 S N 3.477 119.300 115.700 0.204 0.000 2.532 63 S HA 0.196 4.665 4.470 -0.001 0.000 0.299 63 S C -0.825 173.860 174.600 0.142 0.000 1.105 63 S CA -0.426 57.907 58.200 0.222 0.000 1.018 63 S CB 0.821 64.204 63.200 0.305 0.000 1.021 63 S HN 0.823 nan 8.310 nan 0.000 0.483 64 E N 2.847 123.085 120.200 0.063 0.000 2.238 64 E HA -0.305 4.044 4.350 -0.001 0.000 0.219 64 E C 0.173 176.763 176.600 -0.018 0.000 1.275 64 E CA 0.776 57.191 56.400 0.025 0.000 0.714 64 E CB -1.535 28.193 29.700 0.045 0.000 1.154 64 E HN 0.878 nan 8.360 nan 0.000 0.363 65 N N -1.407 117.247 118.700 -0.076 0.000 2.909 65 N HA -0.201 4.538 4.740 -0.001 0.000 0.242 65 N C -0.635 174.707 175.510 -0.279 0.000 0.975 65 N CA 1.557 54.502 53.050 -0.174 0.000 0.921 65 N CB -0.498 37.919 38.487 -0.118 0.000 1.112 65 N HN 0.477 nan 8.380 nan 0.000 0.581 66 I N 0.850 121.281 120.570 -0.232 0.000 2.412 66 I HA 0.256 4.425 4.170 -0.001 0.000 0.296 66 I C -0.074 175.723 176.117 -0.533 0.000 0.987 66 I CA -0.896 60.178 61.300 -0.377 0.000 1.180 66 I CB 0.801 38.605 38.000 -0.326 0.000 1.340 66 I HN -0.074 nan 8.210 nan 0.000 0.455 67 Y N 5.180 125.199 120.300 -0.468 0.000 2.335 67 Y HA 0.346 4.896 4.550 -0.001 0.000 0.331 67 Y C -0.411 174.929 175.900 -0.933 0.000 1.094 67 Y CA -0.033 57.694 58.100 -0.623 0.000 1.253 67 Y CB 0.366 38.452 38.460 -0.624 0.000 1.203 67 Y HN 0.265 nan 8.280 nan 0.000 0.508 68 F N 2.898 122.454 119.950 -0.657 0.000 2.493 68 F HA 0.428 4.954 4.527 -0.001 0.000 0.329 68 F C -0.840 174.561 175.800 -0.665 0.000 1.126 68 F CA -1.234 56.395 58.000 -0.620 0.000 0.937 68 F CB 0.889 39.410 39.000 -0.797 0.000 1.146 68 F HN 0.335 nan 8.300 nan 0.000 0.442 69 Y N 1.080 121.344 120.300 -0.059 0.000 2.352 69 Y HA 0.629 5.178 4.550 -0.001 0.000 0.326 69 Y C 0.380 176.296 175.900 0.027 0.000 1.166 69 Y CA -0.328 57.745 58.100 -0.044 0.000 1.182 69 Y CB 1.858 40.258 38.460 -0.100 0.000 1.216 69 Y HN 0.463 nan 8.280 nan 0.000 0.474 70 S N 0.216 116.027 115.700 0.184 0.000 2.595 70 S HA 0.349 4.818 4.470 -0.001 0.000 0.281 70 S C -0.846 173.817 174.600 0.104 0.000 1.117 70 S CA -1.019 57.269 58.200 0.146 0.000 0.873 70 S CB 1.777 65.079 63.200 0.170 0.000 1.108 70 S HN 0.603 nan 8.310 nan 0.000 0.477 71 S N 0.955 116.704 115.700 0.081 0.000 2.560 71 S HA 0.172 4.641 4.470 -0.001 0.000 0.284 71 S C 0.332 175.001 174.600 0.116 0.000 1.327 71 S CA 0.024 58.263 58.200 0.065 0.000 1.055 71 S CB -0.045 63.301 63.200 0.244 0.000 0.868 71 S HN 0.682 nan 8.310 nan 0.000 0.506 72 N N 3.297 122.055 118.700 0.097 0.000 2.365 72 N HA 0.380 5.120 4.740 -0.001 0.000 0.257 72 N C -0.893 174.679 175.510 0.103 0.000 1.287 72 N CA -0.196 52.911 53.050 0.095 0.000 0.882 72 N CB 0.025 38.556 38.487 0.073 0.000 1.250 72 N HN 0.667 nan 8.380 nan 0.000 0.507 73 I N -0.220 120.452 120.570 0.170 0.000 2.752 73 I HA 0.334 4.504 4.170 -0.001 0.000 0.295 73 I C -0.998 175.252 176.117 0.220 0.000 1.219 73 I CA -0.857 60.550 61.300 0.178 0.000 1.030 73 I CB 1.645 39.748 38.000 0.172 0.000 1.259 73 I HN -0.180 nan 8.210 nan 0.000 0.423 74 K N 5.656 126.119 120.400 0.105 0.000 2.349 74 K HA 0.059 4.378 4.320 -0.001 0.000 0.289 74 K C 0.749 177.291 176.600 -0.097 0.000 1.064 74 K CA 0.056 56.348 56.287 0.008 0.000 0.947 74 K CB 1.025 33.520 32.500 -0.010 0.000 1.007 74 K HN 0.614 nan 8.250 nan 0.000 0.478 75 E N 2.770 122.727 120.200 -0.405 0.000 2.070 75 E HA -0.301 4.048 4.350 -0.001 0.000 0.197 75 E C 1.013 177.347 176.600 -0.443 0.000 1.004 75 E CA 1.929 57.761 56.400 -0.947 0.000 0.805 75 E CB 0.152 28.826 29.700 -1.711 0.000 0.744 75 E HN 0.595 nan 8.360 nan 0.000 0.451 76 D N 0.041 120.276 120.400 -0.275 0.000 2.144 76 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 76 D C 1.536 177.805 176.300 -0.052 0.000 0.984 76 D CA 1.482 55.400 54.000 -0.137 0.000 0.834 76 D CB -0.026 40.713 40.800 -0.102 0.000 0.955 76 D HN 0.206 nan 8.370 nan 0.000 0.465 77 D N -0.360 120.020 120.400 -0.034 0.000 2.123 77 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 77 D C 2.024 178.366 176.300 0.070 0.000 0.976 77 D CA 0.482 54.493 54.000 0.018 0.000 0.831 77 D CB -0.196 40.617 40.800 0.022 0.000 0.974 77 D HN 0.283 nan 8.370 nan 0.000 0.469 78 I N 0.758 121.390 120.570 0.103 0.000 2.617 78 I HA -0.069 4.101 4.170 -0.001 0.000 0.256 78 I C 1.046 177.367 176.117 0.340 0.000 1.167 78 I CA 0.638 62.062 61.300 0.207 0.000 1.469 78 I CB -0.070 38.063 38.000 0.222 0.000 1.098 78 I HN -0.207 nan 8.210 nan 0.000 0.436 82 T N 1.247 115.887 114.554 0.143 0.000 2.777 82 T HA -0.004 4.346 4.350 -0.001 0.000 0.266 82 T C 1.745 176.491 174.700 0.077 0.000 1.040 82 T CA 1.557 63.730 62.100 0.122 0.000 1.141 82 T CB -0.212 68.738 68.868 0.137 0.000 0.868 82 T HN 0.418 nan 8.240 nan 0.000 0.444 83 A N 1.477 124.318 122.820 0.035 0.000 1.933 83 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 83 A C 2.220 179.895 177.584 0.151 0.000 1.175 83 A CA 1.780 53.851 52.037 0.057 0.000 0.628 83 A CB -0.483 18.513 19.000 -0.007 0.000 0.814 83 A HN 0.452 nan 8.150 nan 0.000 0.444 84 K N -0.931 119.532 120.400 0.105 0.000 2.057 84 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 84 K C 2.000 178.663 176.600 0.104 0.000 1.049 84 K CA 1.770 58.113 56.287 0.093 0.000 0.931 84 K CB -0.274 32.265 32.500 0.065 0.000 0.714 84 K HN 0.434 nan 8.250 nan 0.000 0.440 85 T N 0.749 115.372 114.554 0.115 0.000 2.746 85 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 85 T C 1.330 176.107 174.700 0.128 0.000 1.039 85 T CA 1.300 63.462 62.100 0.105 0.000 1.142 85 T CB -0.333 68.600 68.868 0.109 0.000 0.866 85 T HN 0.265 nan 8.240 nan 0.000 0.444 86 F N 1.624 121.590 119.950 0.027 0.000 2.069 86 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 86 F C 2.003 177.854 175.800 0.084 0.000 1.113 86 F CA 0.952 58.976 58.000 0.039 0.000 1.214 86 F CB -0.672 38.342 39.000 0.023 0.000 0.978 86 F HN 0.020 nan 8.300 nan 0.000 0.474 87 L N 1.117 122.409 121.223 0.114 0.000 2.042 87 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 87 L C 2.121 178.989 176.870 -0.004 0.000 1.076 87 L CA 1.869 56.746 54.840 0.061 0.000 0.749 87 L CB -1.155 40.981 42.059 0.128 0.000 0.893 87 L HN 0.123 nan 8.230 nan 0.000 0.432 88 N N -0.271 118.429 118.700 0.001 0.000 2.069 88 N HA -0.221 4.519 4.740 -0.001 0.000 0.191 88 N C 1.879 177.348 175.510 -0.068 0.000 1.031 88 N CA 1.469 54.509 53.050 -0.016 0.000 0.852 88 N CB -0.215 38.275 38.487 0.005 0.000 1.018 88 N HN 0.389 nan 8.380 nan 0.000 0.423 89 K N -0.236 120.098 120.400 -0.110 0.000 2.076 89 K HA 0.063 4.382 4.320 -0.001 0.000 0.204 89 K C 1.380 177.829 176.600 -0.251 0.000 1.051 89 K CA 0.616 56.816 56.287 -0.144 0.000 0.949 89 K CB 0.128 32.561 32.500 -0.111 0.000 0.726 89 K HN -0.027 nan 8.250 nan 0.000 0.443 90 L N -0.823 120.143 121.223 -0.428 0.000 2.354 90 L HA 0.024 4.364 4.340 -0.001 0.000 0.212 90 L C 0.533 176.898 176.870 -0.841 0.000 1.091 90 L CA 1.106 55.530 54.840 -0.692 0.000 0.828 90 L CB 0.276 41.720 42.059 -1.026 0.000 0.973 90 L HN 0.118 nan 8.230 nan 0.000 0.461 91 Y N -1.211 118.962 120.300 -0.212 0.000 2.721 91 Y HA 0.470 5.020 4.550 -0.001 0.000 0.251 91 Y C 1.526 177.378 175.900 -0.081 0.000 1.136 91 Y CA -0.335 57.691 58.100 -0.123 0.000 1.142 91 Y CB 0.258 38.653 38.460 -0.109 0.000 1.212 91 Y HN 0.055 nan 8.280 nan 0.000 0.565 92 G N 0.426 109.219 108.800 -0.012 0.000 2.212 92 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.267 92 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.267 92 G C 1.304 176.215 174.900 0.019 0.000 1.002 92 G CA 0.627 45.725 45.100 -0.002 0.000 0.729 92 G HN 1.293 nan 8.290 nan 0.000 0.517 93 G N -1.602 107.217 108.800 0.032 0.000 2.153 93 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.252 93 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.252 93 G C 0.083 175.005 174.900 0.036 0.000 0.994 93 G CA 0.843 45.963 45.100 0.034 0.000 0.698 93 G HN 0.786 nan 8.290 nan 0.000 0.521 97 S N 1.079 116.763 115.700 -0.027 0.000 2.368 97 S HA -0.052 4.418 4.470 -0.001 0.000 0.224 97 S C 1.882 176.417 174.600 -0.109 0.000 1.029 97 S CA 1.283 59.503 58.200 0.034 0.000 0.988 97 S CB -0.193 63.104 63.200 0.161 0.000 0.838 97 S HN 0.361 nan 8.310 nan 0.000 0.462 98 L N 1.828 122.768 121.223 -0.472 0.000 2.027 98 L HA 0.054 4.394 4.340 -0.001 0.000 0.206 98 L C 2.281 178.939 176.870 -0.353 0.000 1.074 98 L CA 1.777 56.051 54.840 -0.943 0.000 0.745 98 L CB -0.966 40.531 42.059 -0.936 0.000 0.898 98 L HN 0.220 nan 8.230 nan 0.000 0.433 99 V N -0.223 119.540 119.914 -0.252 0.000 2.407 99 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 99 V C 2.618 178.715 176.094 0.004 0.000 1.055 99 V CA 2.010 64.222 62.300 -0.147 0.000 1.049 99 V CB -0.601 31.149 31.823 -0.123 0.000 0.662 99 V HN 0.452 nan 8.190 nan 0.000 0.455 100 L N 0.076 121.302 121.223 0.006 0.000 2.056 100 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 100 L C 2.463 179.395 176.870 0.103 0.000 1.078 100 L CA 1.692 56.563 54.840 0.052 0.000 0.749 100 L CB -0.676 41.406 42.059 0.039 0.000 0.901 100 L HN 0.386 nan 8.230 nan 0.000 0.433 101 N N 0.006 118.791 118.700 0.141 0.000 2.149 101 N HA -0.227 4.512 4.740 -0.001 0.000 0.188 101 N C 1.674 177.294 175.510 0.185 0.000 1.019 101 N CA 1.591 54.759 53.050 0.197 0.000 0.857 101 N CB -0.114 38.577 38.487 0.340 0.000 0.997 101 N HN 0.109 nan 8.380 nan 0.000 0.426 102 F N 0.603 120.546 119.950 -0.012 0.000 2.098 102 F HA 0.113 4.640 4.527 -0.001 0.000 0.294 102 F C 2.398 178.196 175.800 -0.003 0.000 1.107 102 F CA 1.099 59.095 58.000 -0.006 0.000 1.234 102 F CB -1.072 37.912 39.000 -0.028 0.000 1.002 102 F HN 0.073 nan 8.300 nan 0.000 0.472 103 A N 0.136 123.064 122.820 0.180 0.000 1.873 103 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 103 A C 2.246 179.861 177.584 0.051 0.000 1.193 103 A CA 2.079 54.171 52.037 0.091 0.000 0.629 103 A CB -0.777 18.262 19.000 0.064 0.000 0.826 103 A HN 0.357 nan 8.150 nan 0.000 0.447 104 K N -0.509 119.920 120.400 0.048 0.000 2.147 104 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 104 K C 0.954 177.557 176.600 0.004 0.000 1.049 104 K CA 1.120 57.422 56.287 0.026 0.000 0.936 104 K CB -0.186 32.334 32.500 0.033 0.000 0.722 104 K HN 0.377 nan 8.250 nan 0.000 0.446 105 N N 1.578 120.268 118.700 -0.016 0.000 2.362 105 N HA -0.037 4.702 4.740 -0.001 0.000 0.204 105 N C -0.791 174.685 175.510 -0.056 0.000 1.166 105 N CA 0.373 53.390 53.050 -0.056 0.000 0.831 105 N CB 0.340 38.754 38.487 -0.122 0.000 1.008 105 N HN 0.193 nan 8.380 nan 0.000 0.472 106 E N -0.096 120.092 120.200 -0.021 0.000 2.539 106 E HA -0.207 4.143 4.350 -0.001 0.000 0.253 106 E C -0.175 176.417 176.600 -0.014 0.000 1.145 106 E CA 0.348 56.742 56.400 -0.010 0.000 0.738 106 E CB -0.838 28.854 29.700 -0.012 0.000 1.308 106 E HN 0.396 nan 8.360 nan 0.000 0.409 107 E N -0.190 119.998 120.200 -0.019 0.000 2.479 107 E HA 0.111 4.460 4.350 -0.001 0.000 0.193 107 E C 0.482 177.157 176.600 0.124 0.000 1.049 107 E CA 0.431 56.830 56.400 -0.002 0.000 0.870 107 E CB 0.413 29.992 29.700 -0.201 0.000 0.944 107 E HN 0.404 nan 8.360 nan 0.000 0.492 108 L N 2.735 124.023 121.223 0.108 0.000 2.406 108 L HA 0.211 4.550 4.340 -0.001 0.000 0.270 108 L C -0.112 176.790 176.870 0.053 0.000 0.982 108 L CA -1.041 53.856 54.840 0.095 0.000 0.843 108 L CB 1.293 43.415 42.059 0.106 0.000 1.225 108 L HN -0.059 nan 8.230 nan 0.000 0.412 109 N N 1.544 120.268 118.700 0.039 0.000 2.288 109 N HA -0.015 4.724 4.740 -0.001 0.000 0.237 109 N C 0.639 176.162 175.510 0.022 0.000 1.311 109 N CA -0.181 52.884 53.050 0.025 0.000 0.909 109 N CB 0.372 38.871 38.487 0.020 0.000 1.167 109 N HN 0.558 nan 8.380 nan 0.000 0.476 110 N N -0.328 118.381 118.700 0.016 0.000 2.036 110 N HA -0.297 4.442 4.740 -0.001 0.000 0.195 110 N C 1.402 176.919 175.510 0.011 0.000 1.037 110 N CA 1.733 54.790 53.050 0.013 0.000 0.855 110 N CB -0.077 38.415 38.487 0.010 0.000 1.033 110 N HN 0.724 nan 8.380 nan 0.000 0.423 111 K N 0.510 120.916 120.400 0.011 0.000 2.097 111 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 111 K C 1.548 178.154 176.600 0.009 0.000 1.049 111 K CA 1.441 57.733 56.287 0.009 0.000 0.933 111 K CB -0.273 32.232 32.500 0.009 0.000 0.717 111 K HN 0.329 nan 8.250 nan 0.000 0.442 112 E N 1.100 121.308 120.200 0.013 0.000 2.110 112 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 112 E C 2.119 178.725 176.600 0.009 0.000 0.988 112 E CA 1.240 57.648 56.400 0.013 0.000 0.804 112 E CB -0.237 29.477 29.700 0.024 0.000 0.745 112 E HN 0.359 nan 8.360 nan 0.000 0.458 113 I N 1.239 121.817 120.570 0.012 0.000 2.286 113 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 113 I C 2.163 178.281 176.117 0.002 0.000 1.115 113 I CA 1.241 62.545 61.300 0.008 0.000 1.392 113 I CB -0.179 37.829 38.000 0.013 0.000 1.065 113 I HN 0.120 nan 8.210 nan 0.000 0.418 114 E N 0.396 120.598 120.200 0.003 0.000 2.046 114 E HA -0.249 4.101 4.350 -0.001 0.000 0.190 114 E C 2.044 178.643 176.600 -0.002 0.000 0.982 114 E CA 0.937 57.337 56.400 0.001 0.000 0.800 114 E CB -0.129 29.572 29.700 0.002 0.000 0.756 114 E HN 0.438 nan 8.360 nan 0.000 0.449 115 E N 0.934 121.134 120.200 -0.001 0.000 2.085 115 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 115 E C 2.137 178.732 176.600 -0.008 0.000 0.994 115 E CA 0.850 57.248 56.400 -0.004 0.000 0.801 115 E CB 0.027 29.726 29.700 -0.002 0.000 0.743 115 E HN 0.105 nan 8.360 nan 0.000 0.453 116 L N 1.462 122.678 121.223 -0.011 0.000 2.056 116 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 116 L C 2.555 179.415 176.870 -0.018 0.000 1.078 116 L CA 1.670 56.499 54.840 -0.019 0.000 0.749 116 L CB -0.558 41.485 42.059 -0.026 0.000 0.901 116 L HN 0.042 nan 8.230 nan 0.000 0.433 117 R N -0.431 120.061 120.500 -0.013 0.000 2.083 117 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 117 R C 1.846 178.140 176.300 -0.010 0.000 1.137 117 R CA 2.032 58.126 56.100 -0.011 0.000 0.951 117 R CB -0.447 29.849 30.300 -0.007 0.000 0.851 117 R HN 0.399 nan 8.270 nan 0.000 0.434 118 D N 0.741 121.137 120.400 -0.008 0.000 2.133 118 D HA -0.185 4.455 4.640 -0.001 0.000 0.195 118 D C 1.960 178.254 176.300 -0.009 0.000 0.997 118 D CA 1.141 55.136 54.000 -0.007 0.000 0.840 118 D CB -0.211 40.586 40.800 -0.005 0.000 0.947 118 D HN 0.247 nan 8.370 nan 0.000 0.452 119 I N 0.518 121.081 120.570 -0.012 0.000 2.163 119 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 119 I C 2.513 178.620 176.117 -0.015 0.000 1.085 119 I CA 0.837 62.129 61.300 -0.014 0.000 1.347 119 I CB -0.883 37.106 38.000 -0.018 0.000 1.044 119 I HN 0.071 nan 8.210 nan 0.000 0.408 120 L N 0.366 121.578 121.223 -0.017 0.000 2.093 120 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 120 L C 2.329 179.191 176.870 -0.013 0.000 1.085 120 L CA 1.219 56.048 54.840 -0.017 0.000 0.755 120 L CB -0.674 41.373 42.059 -0.020 0.000 0.904 120 L HN 0.276 nan 8.230 nan 0.000 0.435 121 N N 0.243 118.937 118.700 -0.011 0.000 2.069 121 N HA -0.222 4.517 4.740 -0.001 0.000 0.191 121 N C 1.477 176.982 175.510 -0.008 0.000 1.031 121 N CA 1.613 54.658 53.050 -0.008 0.000 0.852 121 N CB -0.096 38.387 38.487 -0.007 0.000 1.018 121 N HN 0.215 nan 8.380 nan 0.000 0.423 122 D N -0.016 120.378 120.400 -0.009 0.000 2.149 122 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 122 D C 1.690 177.985 176.300 -0.009 0.000 0.990 122 D CA 1.164 55.160 54.000 -0.008 0.000 0.839 122 D CB -0.212 40.583 40.800 -0.008 0.000 0.948 122 D HN 0.681 nan 8.370 nan 0.000 0.460 123 I N -2.157 118.407 120.570 -0.010 0.000 3.883 123 I HA 0.149 4.318 4.170 -0.001 0.000 0.326 123 I C 0.342 176.453 176.117 -0.010 0.000 1.283 123 I CA -0.300 60.994 61.300 -0.010 0.000 1.161 123 I CB 0.241 38.234 38.000 -0.013 0.000 1.012 123 I HN -0.339 nan 8.210 nan 0.000 0.421 124 S N 1.809 117.504 115.700 -0.009 0.000 2.584 124 S HA 0.218 4.687 4.470 -0.001 0.000 0.270 124 S C 0.981 175.577 174.600 -0.006 0.000 1.346 124 S CA -0.458 57.738 58.200 -0.008 0.000 1.018 124 S CB 0.964 64.160 63.200 -0.007 0.000 0.899 124 S HN 0.289 nan 8.310 nan 0.000 0.542 125 K N 0.814 121.210 120.400 -0.006 0.000 2.367 125 K HA 0.315 4.635 4.320 -0.001 0.000 0.194 125 K C 0.166 176.763 176.600 -0.004 0.000 1.027 125 K CA 0.530 56.814 56.287 -0.005 0.000 1.075 125 K CB 0.191 32.688 32.500 -0.004 0.000 0.845 125 K HN 0.467 nan 8.250 nan 0.000 0.529 126 K N 0.000 120.397 120.400 -0.004 0.000 2.780 126 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 126 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 126 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543