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 1fqt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFTRVCDRR DVPEGEALKV ESGGTSVAIF NVDGELFATQ DRCTHGDWSL DATA SEQUENCE SDGGYLEGDV VECSLHMGKF CVRTGKVKSP PPCEALKIFP IRIEDNDVLV DATA SEQUENCE DFEAGYLAP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.169 176.300 -0.219 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.218 0.000 0.988 1 M CB 0.000 32.334 32.600 -0.444 0.000 1.302 2 K N 2.038 122.270 120.400 -0.279 0.000 2.473 2 K HA 0.516 4.860 4.320 0.040 0.000 0.246 2 K C -1.558 174.928 176.600 -0.190 0.000 1.011 2 K CA -0.045 56.162 56.287 -0.134 0.000 0.984 2 K CB 0.528 32.997 32.500 -0.052 0.000 1.250 2 K HN 0.419 nan 8.250 nan 0.000 0.454 3 F N 0.717 120.687 119.950 0.034 0.000 2.412 3 F HA 0.181 4.731 4.527 0.039 0.000 0.348 3 F C 1.366 177.189 175.800 0.037 0.000 1.102 3 F CA 0.165 58.181 58.000 0.026 0.000 1.196 3 F CB 1.411 40.415 39.000 0.006 0.000 1.144 3 F HN 0.168 nan 8.300 nan 0.000 0.541 4 T N 3.851 118.544 114.554 0.232 0.000 2.876 4 T HA 0.312 4.686 4.350 0.040 0.000 0.289 4 T C -0.578 174.210 174.700 0.147 0.000 1.014 4 T CA -0.854 61.352 62.100 0.177 0.000 0.986 4 T CB 0.864 69.851 68.868 0.198 0.000 1.021 4 T HN 0.662 nan 8.240 nan 0.000 0.458 5 R N 3.230 123.792 120.500 0.104 0.000 2.421 5 R HA 0.307 4.671 4.340 0.040 0.000 0.305 5 R C 1.023 177.369 176.300 0.077 0.000 1.039 5 R CA 0.087 56.227 56.100 0.066 0.000 1.003 5 R CB 0.292 30.617 30.300 0.041 0.000 0.959 5 R HN 0.588 nan 8.270 nan 0.000 0.427 6 V N 1.585 121.531 119.914 0.053 0.000 3.570 6 V HA 0.209 4.353 4.120 0.040 0.000 0.257 6 V C 0.500 176.610 176.094 0.028 0.000 1.272 6 V CA 0.443 62.783 62.300 0.068 0.000 1.079 6 V CB -0.709 31.147 31.823 0.055 0.000 0.829 6 V HN 0.906 nan 8.190 nan 0.000 0.454 7 C N -1.983 117.319 119.300 0.003 0.000 3.211 7 C HA 0.553 5.037 4.460 0.040 0.000 0.350 7 C C -1.332 173.649 174.990 -0.016 0.000 1.413 7 C CA -0.558 58.455 59.018 -0.009 0.000 1.203 7 C CB 0.925 28.651 27.740 -0.022 0.000 1.506 7 C HN 0.436 nan 8.230 nan 0.000 0.448 8 D N 0.183 120.573 120.400 -0.017 0.000 2.193 8 D HA 0.349 5.013 4.640 0.040 0.000 0.249 8 D C 1.257 177.543 176.300 -0.024 0.000 1.034 8 D CA -0.323 53.665 54.000 -0.019 0.000 0.902 8 D CB 1.744 42.536 40.800 -0.014 0.000 1.182 8 D HN 0.767 nan 8.370 nan 0.000 0.436 9 R N 2.668 123.152 120.500 -0.027 0.000 2.193 9 R HA -0.072 4.292 4.340 0.040 0.000 0.229 9 R C 1.414 177.703 176.300 -0.019 0.000 1.110 9 R CA 0.986 57.069 56.100 -0.029 0.000 0.988 9 R CB -0.110 30.170 30.300 -0.034 0.000 0.871 9 R HN 0.294 nan 8.270 nan 0.000 0.458 10 R N 0.598 121.089 120.500 -0.015 0.000 2.307 10 R HA -0.001 4.363 4.340 0.040 0.000 0.199 10 R C 0.604 176.899 176.300 -0.008 0.000 1.000 10 R CA 0.837 56.932 56.100 -0.009 0.000 1.023 10 R CB 0.092 30.388 30.300 -0.007 0.000 0.908 10 R HN 0.322 nan 8.270 nan 0.000 0.473 11 D N -0.163 120.229 120.400 -0.014 0.000 2.355 11 D HA -0.015 4.649 4.640 0.040 0.000 0.218 11 D C -0.072 176.218 176.300 -0.017 0.000 1.004 11 D CA 0.752 54.742 54.000 -0.016 0.000 0.880 11 D CB 0.581 41.368 40.800 -0.021 0.000 0.911 11 D HN -0.043 nan 8.370 nan 0.000 0.528 12 V N 2.339 122.245 119.914 -0.014 0.000 2.315 12 V HA 0.252 4.396 4.120 0.040 0.000 0.265 12 V C -2.392 173.710 176.094 0.014 0.000 1.019 12 V CA -1.622 60.674 62.300 -0.007 0.000 0.824 12 V CB 1.356 33.169 31.823 -0.018 0.000 1.072 12 V HN -0.169 nan 8.190 nan 0.000 0.448 13 P HA 0.108 nan 4.420 nan 0.000 0.272 13 P C 0.200 177.530 177.300 0.049 0.000 1.240 13 P CA -0.218 62.899 63.100 0.029 0.000 0.791 13 P CB 0.628 32.344 31.700 0.026 0.000 0.978 14 E N 1.261 121.492 120.200 0.051 0.000 2.529 14 E HA 0.008 4.382 4.350 0.040 0.000 0.259 14 E C 1.262 177.909 176.600 0.078 0.000 0.966 14 E CA 1.594 58.034 56.400 0.067 0.000 0.937 14 E CB -0.337 29.396 29.700 0.056 0.000 0.923 14 E HN 0.757 nan 8.360 nan 0.000 0.468 15 G N 3.849 112.712 108.800 0.104 0.000 2.162 15 G HA2 -0.223 3.761 3.960 0.040 0.000 0.260 15 G HA3 -0.223 3.761 3.960 0.040 0.000 0.260 15 G C 0.166 175.146 174.900 0.134 0.000 0.976 15 G CA 0.606 45.774 45.100 0.114 0.000 0.655 15 G HN 0.520 nan 8.290 nan 0.000 0.533 16 E N -0.476 119.801 120.200 0.128 0.000 2.334 16 E HA 0.858 5.232 4.350 0.040 0.000 0.256 16 E C 0.221 176.893 176.600 0.120 0.000 0.958 16 E CA -0.036 56.433 56.400 0.115 0.000 0.821 16 E CB 1.897 31.635 29.700 0.064 0.000 1.269 16 E HN 0.992 nan 8.360 nan 0.000 0.413 17 A N 0.472 123.316 122.820 0.041 0.000 2.515 17 A HA 0.743 5.087 4.320 0.040 0.000 0.296 17 A C -1.679 175.812 177.584 -0.155 0.000 1.094 17 A CA -0.541 51.416 52.037 -0.132 0.000 0.718 17 A CB 1.405 20.250 19.000 -0.260 0.000 1.307 17 A HN 0.321 nan 8.150 nan 0.000 0.408 18 L N 0.318 121.398 121.223 -0.239 0.000 2.455 18 L HA 0.624 4.988 4.340 0.040 0.000 0.264 18 L C -0.585 176.162 176.870 -0.206 0.000 0.968 18 L CA -0.301 54.438 54.840 -0.168 0.000 0.827 18 L CB 2.025 44.016 42.059 -0.113 0.000 1.317 18 L HN 0.762 nan 8.230 nan 0.000 0.407 19 K N 3.933 124.241 120.400 -0.153 0.000 2.156 19 K HA 0.771 5.115 4.320 0.040 0.000 0.271 19 K C -1.219 175.331 176.600 -0.083 0.000 0.995 19 K CA -0.637 55.567 56.287 -0.138 0.000 0.890 19 K CB 1.322 33.752 32.500 -0.118 0.000 1.073 19 K HN 0.588 nan 8.250 nan 0.000 0.454 20 V N 0.679 120.561 119.914 -0.053 0.000 2.914 20 V HA 0.694 4.837 4.120 0.040 0.000 0.314 20 V C -1.196 174.976 176.094 0.130 0.000 1.084 20 V CA -0.746 61.581 62.300 0.045 0.000 0.963 20 V CB 1.593 33.467 31.823 0.086 0.000 1.025 20 V HN 1.020 nan 8.190 nan 0.000 0.432 21 E N 1.475 121.725 120.200 0.083 0.000 2.412 21 E HA 0.713 5.087 4.350 0.040 0.000 0.279 21 E C -1.407 174.921 176.600 -0.452 0.000 0.984 21 E CA -0.839 55.508 56.400 -0.087 0.000 0.788 21 E CB 2.149 31.795 29.700 -0.091 0.000 1.277 21 E HN 0.879 nan 8.360 nan 0.000 0.455 22 S N 0.770 116.029 115.700 -0.736 0.000 2.720 22 S HA 0.510 5.004 4.470 0.040 0.000 0.278 22 S C 0.187 174.544 174.600 -0.406 0.000 1.172 22 S CA 0.189 57.965 58.200 -0.707 0.000 1.019 22 S CB 0.840 63.318 63.200 -1.203 0.000 1.049 22 S HN 1.347 nan 8.310 nan 0.000 0.483 23 G N 3.094 111.749 108.800 -0.241 0.000 2.266 23 G HA2 0.122 4.106 3.960 0.040 0.000 0.269 23 G HA3 0.122 4.106 3.960 0.040 0.000 0.269 23 G C 1.320 176.159 174.900 -0.101 0.000 0.863 23 G CA 1.007 46.020 45.100 -0.144 0.000 1.268 23 G HN 2.265 nan 8.290 nan 0.000 0.426 24 G N -0.844 107.905 108.800 -0.085 0.000 2.258 24 G HA2 -0.139 3.845 3.960 0.040 0.000 0.233 24 G HA3 -0.139 3.845 3.960 0.040 0.000 0.233 24 G C 0.477 175.365 174.900 -0.020 0.000 1.006 24 G CA 0.657 45.733 45.100 -0.041 0.000 0.620 24 G HN 1.634 nan 8.290 nan 0.000 0.511 25 T N 2.287 116.817 114.554 -0.040 0.000 2.753 25 T HA 0.615 4.989 4.350 0.040 0.000 0.297 25 T C -0.065 174.639 174.700 0.006 0.000 0.981 25 T CA 0.295 62.416 62.100 0.034 0.000 0.956 25 T CB 1.526 70.472 68.868 0.131 0.000 0.936 25 T HN 0.304 nan 8.240 nan 0.000 0.463 26 S N 2.522 118.225 115.700 0.005 0.000 2.472 26 S HA 0.664 5.158 4.470 0.040 0.000 0.303 26 S C -0.293 174.245 174.600 -0.105 0.000 1.099 26 S CA -0.752 57.432 58.200 -0.026 0.000 1.077 26 S CB 1.418 64.596 63.200 -0.038 0.000 1.031 26 S HN 0.477 nan 8.310 nan 0.000 0.487 27 V N 2.100 121.923 119.914 -0.152 0.000 2.588 27 V HA 0.754 4.898 4.120 0.040 0.000 0.304 27 V C -0.091 175.861 176.094 -0.236 0.000 1.042 27 V CA -0.841 61.260 62.300 -0.332 0.000 0.877 27 V CB 1.732 33.189 31.823 -0.610 0.000 0.996 27 V HN 0.987 nan 8.190 nan 0.000 0.425 28 A N 5.934 128.618 122.820 -0.226 0.000 2.290 28 A HA 0.855 5.199 4.320 0.040 0.000 0.310 28 A C -0.607 176.704 177.584 -0.456 0.000 1.202 28 A CA -0.401 51.403 52.037 -0.388 0.000 0.837 28 A CB 0.349 19.082 19.000 -0.444 0.000 1.139 28 A HN 0.769 nan 8.150 nan 0.000 0.509 29 I N 2.365 122.635 120.570 -0.499 0.000 2.362 29 I HA 0.401 4.595 4.170 0.040 0.000 0.289 29 I C -1.160 174.715 176.117 -0.402 0.000 0.994 29 I CA -0.162 60.959 61.300 -0.299 0.000 1.158 29 I CB 1.277 39.175 38.000 -0.170 0.000 1.315 29 I HN 0.553 nan 8.210 nan 0.000 0.451 30 F N 4.265 124.269 119.950 0.089 0.000 2.480 30 F HA 0.389 4.931 4.527 0.025 0.000 0.329 30 F C 0.413 176.302 175.800 0.147 0.000 1.091 30 F CA -0.790 57.279 58.000 0.116 0.000 0.972 30 F CB 1.293 40.379 39.000 0.144 0.000 1.150 30 F HN 0.380 nan 8.300 nan 0.000 0.467 31 N N 2.348 121.226 118.700 0.297 0.000 2.501 31 N HA 0.324 5.088 4.740 0.040 0.000 0.245 31 N C -1.638 174.014 175.510 0.237 0.000 0.974 31 N CA -0.154 53.026 53.050 0.216 0.000 0.941 31 N CB 1.267 39.825 38.487 0.119 0.000 1.122 31 N HN 0.364 nan 8.380 nan 0.000 0.507 32 V N 3.932 124.025 119.914 0.297 0.000 2.311 32 V HA 0.211 4.355 4.120 0.040 0.000 0.275 32 V C -0.105 176.104 176.094 0.192 0.000 1.022 32 V CA -0.734 61.704 62.300 0.230 0.000 0.830 32 V CB 0.865 32.821 31.823 0.221 0.000 1.012 32 V HN 0.668 nan 8.190 nan 0.000 0.452 33 D N 4.659 125.132 120.400 0.122 0.000 2.701 33 D HA -0.219 4.445 4.640 0.040 0.000 0.235 33 D C 1.333 177.685 176.300 0.087 0.000 1.155 33 D CA 1.636 55.691 54.000 0.092 0.000 0.649 33 D CB -1.001 39.848 40.800 0.082 0.000 1.050 33 D HN 1.310 nan 8.370 nan 0.000 0.425 34 G N -0.548 108.302 108.800 0.082 0.000 2.213 34 G HA2 -0.299 3.685 3.960 0.040 0.000 0.236 34 G HA3 -0.299 3.685 3.960 0.040 0.000 0.236 34 G C 0.070 174.990 174.900 0.033 0.000 0.991 34 G CA 0.344 45.475 45.100 0.051 0.000 0.629 34 G HN 0.474 nan 8.290 nan 0.000 0.517 35 E N 0.031 120.269 120.200 0.065 0.000 2.195 35 E HA 0.668 5.042 4.350 0.040 0.000 0.271 35 E C -0.022 176.504 176.600 -0.123 0.000 0.923 35 E CA -0.780 55.588 56.400 -0.053 0.000 0.790 35 E CB 1.733 31.413 29.700 -0.032 0.000 1.155 35 E HN 0.253 nan 8.360 nan 0.000 0.402 36 L N 2.832 123.865 121.223 -0.316 0.000 2.322 36 L HA 0.524 4.888 4.340 0.040 0.000 0.279 36 L C -0.771 175.748 176.870 -0.584 0.000 1.036 36 L CA -0.598 54.097 54.840 -0.241 0.000 0.807 36 L CB 0.501 42.479 42.059 -0.135 0.000 1.226 36 L HN 0.444 nan 8.230 nan 0.000 0.433 37 F N 1.013 121.041 119.950 0.131 0.000 2.556 37 F HA 0.665 5.214 4.527 0.035 0.000 0.314 37 F C 0.138 176.057 175.800 0.199 0.000 1.106 37 F CA -0.639 57.456 58.000 0.158 0.000 0.911 37 F CB 2.050 41.148 39.000 0.164 0.000 1.190 37 F HN 0.408 nan 8.300 nan 0.000 0.448 38 A N 1.805 124.806 122.820 0.303 0.000 2.318 38 A HA 0.835 5.179 4.320 0.040 0.000 0.324 38 A C -0.326 177.440 177.584 0.303 0.000 1.170 38 A CA -0.413 51.756 52.037 0.221 0.000 0.810 38 A CB 0.965 20.034 19.000 0.116 0.000 1.198 38 A HN 0.790 nan 8.150 nan 0.000 0.484 39 T N -0.349 114.376 114.554 0.284 0.000 2.838 39 T HA 0.598 4.972 4.350 0.040 0.000 0.292 39 T C -0.190 174.656 174.700 0.243 0.000 1.113 39 T CA -0.754 61.528 62.100 0.303 0.000 1.008 39 T CB 0.920 69.939 68.868 0.251 0.000 1.259 39 T HN 0.935 nan 8.240 nan 0.000 0.520 40 Q N 0.633 120.614 119.800 0.302 0.000 2.395 40 Q HA 0.150 4.514 4.340 0.040 0.000 0.271 40 Q C 0.065 176.099 176.000 0.057 0.000 1.026 40 Q CA -0.078 55.855 55.803 0.216 0.000 0.900 40 Q CB 0.439 29.305 28.738 0.213 0.000 1.266 40 Q HN 0.770 nan 8.270 nan 0.000 0.430 41 D N 1.398 121.797 120.400 -0.002 0.000 2.194 41 D HA -0.055 4.609 4.640 0.040 0.000 0.204 41 D C -0.100 176.208 176.300 0.014 0.000 0.964 41 D CA 0.586 54.575 54.000 -0.018 0.000 0.846 41 D CB 0.466 41.229 40.800 -0.061 0.000 0.962 41 D HN 0.428 nan 8.370 nan 0.000 0.490 42 R N 0.312 120.826 120.500 0.023 0.000 2.390 42 R HA 0.227 4.591 4.340 0.040 0.000 0.291 42 R C -0.200 176.125 176.300 0.041 0.000 1.070 42 R CA -0.622 55.510 56.100 0.053 0.000 1.014 42 R CB 1.148 31.485 30.300 0.061 0.000 1.007 42 R HN 0.173 nan 8.270 nan 0.000 0.466 43 C N 2.546 121.922 119.300 0.125 0.000 2.679 43 C HA -0.015 4.469 4.460 0.040 0.000 0.417 43 C C 2.259 177.346 174.990 0.162 0.000 1.302 43 C CA 0.179 59.290 59.018 0.155 0.000 1.973 43 C CB 0.082 28.030 27.740 0.346 0.000 2.715 43 C HN 0.972 nan 8.230 nan 0.000 0.628 44 T N 0.444 115.113 114.554 0.193 0.000 3.072 44 T HA -0.114 4.260 4.350 0.040 0.000 0.266 44 T C 1.453 176.315 174.700 0.269 0.000 1.127 44 T CA 1.597 63.819 62.100 0.203 0.000 1.107 44 T CB -0.515 68.487 68.868 0.222 0.000 0.910 44 T HN 0.926 nan 8.240 nan 0.000 0.513 45 H N 0.882 120.083 119.070 0.219 0.000 2.551 45 H HA 0.449 5.029 4.556 0.039 0.000 0.271 45 H C 0.627 176.052 175.328 0.161 0.000 0.984 45 H CA 0.497 56.644 56.048 0.165 0.000 1.164 45 H CB 0.128 29.988 29.762 0.162 0.000 1.437 45 H HN 0.575 nan 8.280 nan 0.000 0.550 46 G N 0.227 109.113 108.800 0.144 0.000 2.368 46 G HA2 -0.033 3.950 3.960 0.040 0.000 0.293 46 G HA3 -0.033 3.950 3.960 0.040 0.000 0.293 46 G C -1.728 173.279 174.900 0.178 0.000 1.467 46 G CA -0.748 44.414 45.100 0.103 0.000 0.804 46 G HN 0.110 nan 8.290 nan 0.000 0.535 47 D N 0.741 121.240 120.400 0.165 0.000 2.508 47 D HA 0.264 4.928 4.640 0.040 0.000 0.224 47 D C -0.661 175.796 176.300 0.262 0.000 1.171 47 D CA -0.088 54.008 54.000 0.159 0.000 1.006 47 D CB -0.020 40.842 40.800 0.102 0.000 1.073 47 D HN 0.350 nan 8.370 nan 0.000 0.513 48 W N 3.023 124.333 121.300 0.016 0.000 3.211 48 W HA 0.244 4.922 4.660 0.031 0.000 0.335 48 W C -1.101 175.421 176.519 0.004 0.000 1.113 48 W CA -0.858 56.488 57.345 0.002 0.000 1.235 48 W CB 1.869 31.330 29.460 0.001 0.000 1.365 48 W HN 0.035 nan 8.180 nan 0.000 0.476 49 S N 4.472 120.037 115.700 -0.225 0.000 2.505 49 S HA 0.187 4.681 4.470 0.040 0.000 0.276 49 S C 0.994 175.581 174.600 -0.021 0.000 1.274 49 S CA -0.176 57.947 58.200 -0.128 0.000 1.053 49 S CB 0.736 63.805 63.200 -0.218 0.000 0.919 49 S HN 0.549 nan 8.310 nan 0.000 0.490 50 L N 4.462 125.735 121.223 0.084 0.000 2.313 50 L HA -0.006 4.358 4.340 0.040 0.000 0.214 50 L C 2.616 179.575 176.870 0.149 0.000 1.119 50 L CA 0.976 55.925 54.840 0.181 0.000 0.809 50 L CB -0.484 41.738 42.059 0.272 0.000 0.933 50 L HN 0.823 nan 8.230 nan 0.000 0.449 51 S N -1.441 114.262 115.700 0.006 0.000 2.406 51 S HA -0.076 4.418 4.470 0.040 0.000 0.224 51 S C 1.409 175.974 174.600 -0.058 0.000 1.030 51 S CA 0.703 58.856 58.200 -0.079 0.000 0.958 51 S CB -0.113 62.961 63.200 -0.209 0.000 0.811 51 S HN 0.300 nan 8.310 nan 0.000 0.489 52 D N 1.817 122.158 120.400 -0.100 0.000 2.240 52 D HA 0.203 4.867 4.640 0.040 0.000 0.206 52 D C 1.264 177.479 176.300 -0.141 0.000 0.963 52 D CA 1.055 54.980 54.000 -0.124 0.000 0.863 52 D CB -0.244 40.449 40.800 -0.179 0.000 0.973 52 D HN 0.555 nan 8.370 nan 0.000 0.501 53 G N -0.053 108.643 108.800 -0.172 0.000 4.828 53 G HA2 0.514 4.498 3.960 0.040 0.000 0.294 53 G HA3 0.514 4.498 3.960 0.040 0.000 0.294 53 G C 0.057 174.948 174.900 -0.015 0.000 1.288 53 G CA -0.263 44.768 45.100 -0.115 0.000 0.987 53 G HN 0.241 nan 8.290 nan 0.000 0.587 54 G N -0.266 108.470 108.800 -0.107 0.000 2.612 54 G HA2 0.546 4.530 3.960 0.040 0.000 0.298 54 G HA3 0.546 4.530 3.960 0.040 0.000 0.298 54 G C -1.762 173.069 174.900 -0.116 0.000 1.336 54 G CA -0.764 44.272 45.100 -0.107 0.000 0.953 54 G HN 0.080 nan 8.290 nan 0.000 0.482 55 Y N 0.466 120.863 120.300 0.162 0.000 2.328 55 Y HA 0.527 5.096 4.550 0.032 0.000 0.336 55 Y C -0.102 175.858 175.900 0.100 0.000 0.960 55 Y CA -1.294 56.878 58.100 0.119 0.000 1.134 55 Y CB 2.051 40.564 38.460 0.087 0.000 1.166 55 Y HN 0.436 nan 8.280 nan 0.000 0.464 56 L N 4.257 125.631 121.223 0.251 0.000 2.264 56 L HA 0.505 4.869 4.340 0.040 0.000 0.289 56 L C -0.422 176.511 176.870 0.105 0.000 1.044 56 L CA -0.240 54.687 54.840 0.144 0.000 0.807 56 L CB 0.805 42.974 42.059 0.184 0.000 1.192 56 L HN 0.555 nan 8.230 nan 0.000 0.425 57 E N 4.494 124.727 120.200 0.056 0.000 2.186 57 E HA 0.509 4.883 4.350 0.040 0.000 0.255 57 E C 0.435 177.038 176.600 0.005 0.000 0.881 57 E CA 0.413 56.834 56.400 0.035 0.000 0.752 57 E CB 1.025 30.742 29.700 0.029 0.000 1.176 57 E HN 0.882 nan 8.360 nan 0.000 0.421 58 G N 5.532 114.339 108.800 0.012 0.000 2.565 58 G HA2 -0.359 3.625 3.960 0.040 0.000 0.295 58 G HA3 -0.359 3.625 3.960 0.040 0.000 0.295 58 G C 0.297 175.177 174.900 -0.032 0.000 1.165 58 G CA 0.567 45.664 45.100 -0.005 0.000 0.977 58 G HN 0.626 nan 8.290 nan 0.000 0.546 59 D N 0.151 120.503 120.400 -0.080 0.000 2.424 59 D HA 0.412 5.076 4.640 0.040 0.000 0.220 59 D C 0.408 176.598 176.300 -0.183 0.000 1.150 59 D CA 0.169 54.075 54.000 -0.158 0.000 0.831 59 D CB 0.399 41.068 40.800 -0.219 0.000 0.981 59 D HN 0.594 nan 8.370 nan 0.000 0.500 60 V N 0.930 120.769 119.914 -0.125 0.000 2.409 60 V HA 0.345 4.489 4.120 0.040 0.000 0.291 60 V C -0.198 175.840 176.094 -0.093 0.000 1.020 60 V CA -1.127 61.109 62.300 -0.106 0.000 0.848 60 V CB 1.966 33.753 31.823 -0.060 0.000 0.990 60 V HN 0.086 nan 8.190 nan 0.000 0.430 61 V N 5.041 124.885 119.914 -0.117 0.000 2.472 61 V HA 0.532 4.676 4.120 0.040 0.000 0.290 61 V C -0.067 176.080 176.094 0.089 0.000 1.037 61 V CA -0.188 62.083 62.300 -0.050 0.000 0.908 61 V CB 1.711 33.408 31.823 -0.210 0.000 0.985 61 V HN 1.024 nan 8.190 nan 0.000 0.454 62 E N 5.302 125.575 120.200 0.122 0.000 2.151 62 E HA 0.315 4.689 4.350 0.040 0.000 0.275 62 E C -0.897 175.758 176.600 0.092 0.000 0.936 62 E CA -0.678 55.796 56.400 0.123 0.000 0.777 62 E CB 1.389 31.202 29.700 0.189 0.000 1.108 62 E HN 0.895 nan 8.360 nan 0.000 0.401 63 C N 4.403 123.773 119.300 0.117 0.000 2.576 63 C HA 0.149 4.633 4.460 0.040 0.000 0.401 63 C C 1.861 176.824 174.990 -0.044 0.000 1.314 63 C CA 0.222 59.306 59.018 0.111 0.000 1.855 63 C CB -0.658 27.183 27.740 0.169 0.000 2.537 63 C HN 0.838 nan 8.230 nan 0.000 0.578 64 S N 4.549 120.205 115.700 -0.073 0.000 2.561 64 S HA -0.113 4.381 4.470 0.040 0.000 0.225 64 S C 1.335 175.763 174.600 -0.287 0.000 0.977 64 S CA 0.640 58.773 58.200 -0.111 0.000 0.926 64 S CB -0.275 62.859 63.200 -0.110 0.000 0.769 64 S HN 0.853 nan 8.310 nan 0.000 0.533 65 L N 1.674 122.397 121.223 -0.833 0.000 2.049 65 L HA 0.250 4.614 4.340 0.040 0.000 0.203 65 L C 1.264 177.635 176.870 -0.831 0.000 1.074 65 L CA 1.809 55.876 54.840 -1.288 0.000 0.749 65 L CB -0.505 40.303 42.059 -2.086 0.000 0.907 65 L HN 0.422 nan 8.230 nan 0.000 0.439 66 H N -2.216 116.698 119.070 -0.260 0.000 2.916 66 H HA 0.377 4.958 4.556 0.042 0.000 0.262 66 H C 0.262 175.525 175.328 -0.107 0.000 1.178 66 H CA 0.199 56.166 56.048 -0.136 0.000 1.090 66 H CB 0.296 30.012 29.762 -0.078 0.000 1.657 66 H HN 0.070 nan 8.280 nan 0.000 0.601 67 M N -0.073 119.517 119.600 -0.016 0.000 2.872 67 M HA -0.158 4.346 4.480 0.040 0.000 0.200 67 M C 0.823 177.100 176.300 -0.038 0.000 0.582 67 M CA 0.808 56.111 55.300 0.004 0.000 0.706 67 M CB -1.371 31.240 32.600 0.019 0.000 2.560 67 M HN 0.519 nan 8.290 nan 0.000 0.476 68 G N 1.253 110.014 108.800 -0.066 0.000 2.594 68 G HA2 0.481 4.465 3.960 0.040 0.000 0.243 68 G HA3 0.481 4.465 3.960 0.040 0.000 0.243 68 G C -0.140 174.630 174.900 -0.215 0.000 1.229 68 G CA -0.270 44.714 45.100 -0.193 0.000 0.843 68 G HN 0.331 nan 8.290 nan 0.000 0.578 69 K N -0.274 119.886 120.400 -0.400 0.000 2.426 69 K HA 0.565 4.909 4.320 0.040 0.000 0.251 69 K C -1.554 174.724 176.600 -0.538 0.000 0.941 69 K CA -0.498 55.615 56.287 -0.289 0.000 0.808 69 K CB 2.309 34.723 32.500 -0.143 0.000 1.265 69 K HN 0.389 nan 8.250 nan 0.000 0.432 70 F N 0.098 120.013 119.950 -0.059 0.000 2.588 70 F HA 0.342 4.890 4.527 0.035 0.000 0.310 70 F C -0.162 175.561 175.800 -0.129 0.000 1.082 70 F CA -1.042 56.913 58.000 -0.075 0.000 0.929 70 F CB 1.357 40.323 39.000 -0.057 0.000 1.254 70 F HN 0.428 nan 8.300 nan 0.000 0.455 71 C N 3.379 122.719 119.300 0.067 0.000 2.499 71 C HA 0.450 4.934 4.460 0.040 0.000 0.386 71 C C 1.711 176.637 174.990 -0.108 0.000 1.293 71 C CA -0.312 58.669 59.018 -0.061 0.000 1.884 71 C CB -0.330 27.371 27.740 -0.066 0.000 2.509 71 C HN 0.824 nan 8.230 nan 0.000 0.566 72 V N 4.635 124.400 119.914 -0.247 0.000 3.041 72 V HA 0.016 4.160 4.120 0.040 0.000 0.260 72 V C 2.173 178.148 176.094 -0.199 0.000 1.105 72 V CA 1.276 63.411 62.300 -0.275 0.000 1.125 72 V CB -0.962 30.532 31.823 -0.548 0.000 0.730 72 V HN 0.939 nan 8.190 nan 0.000 0.479 73 R N 1.596 121.877 120.500 -0.365 0.000 2.119 73 R HA 0.022 4.386 4.340 0.040 0.000 0.222 73 R C 2.283 178.532 176.300 -0.085 0.000 1.088 73 R CA 1.729 57.578 56.100 -0.419 0.000 0.984 73 R CB -0.387 29.584 30.300 -0.549 0.000 0.884 73 R HN 0.764 nan 8.270 nan 0.000 0.447 74 T N -4.922 109.588 114.554 -0.074 0.000 2.959 74 T HA 0.272 4.646 4.350 0.040 0.000 0.254 74 T C 1.439 176.126 174.700 -0.022 0.000 1.003 74 T CA 0.377 62.463 62.100 -0.023 0.000 0.950 74 T CB 1.194 70.053 68.868 -0.015 0.000 1.090 74 T HN 0.318 nan 8.240 nan 0.000 0.503 75 G N 2.046 110.840 108.800 -0.010 0.000 2.205 75 G HA2 -0.271 3.713 3.960 0.040 0.000 0.261 75 G HA3 -0.271 3.713 3.960 0.040 0.000 0.261 75 G C 0.072 175.046 174.900 0.124 0.000 0.980 75 G CA 0.266 45.374 45.100 0.014 0.000 0.632 75 G HN 0.682 nan 8.290 nan 0.000 0.533 76 K N 0.469 120.925 120.400 0.093 0.000 2.355 76 K HA 0.431 4.774 4.320 0.040 0.000 0.270 76 K C 0.769 177.450 176.600 0.135 0.000 1.003 76 K CA -0.366 55.985 56.287 0.106 0.000 0.957 76 K CB 1.475 33.998 32.500 0.037 0.000 0.939 76 K HN 0.058 nan 8.250 nan 0.000 0.482 77 V N 3.992 123.950 119.914 0.073 0.000 2.585 77 V HA -0.030 4.114 4.120 0.040 0.000 0.296 77 V C 1.131 177.140 176.094 -0.142 0.000 1.035 77 V CA 0.414 62.638 62.300 -0.127 0.000 1.084 77 V CB 0.830 32.561 31.823 -0.153 0.000 0.953 77 V HN 0.712 nan 8.190 nan 0.000 0.483 78 K N 1.906 122.178 120.400 -0.214 0.000 2.391 78 K HA 0.324 4.668 4.320 0.040 0.000 0.197 78 K C 0.145 176.647 176.600 -0.163 0.000 1.087 78 K CA 0.241 56.440 56.287 -0.147 0.000 1.012 78 K CB 1.099 33.532 32.500 -0.113 0.000 0.925 78 K HN 0.616 nan 8.250 nan 0.000 0.547 79 S N 0.909 116.465 115.700 -0.240 0.000 2.535 79 S HA 0.409 4.903 4.470 0.040 0.000 0.272 79 S C -2.824 171.621 174.600 -0.258 0.000 1.149 79 S CA -0.947 57.131 58.200 -0.203 0.000 0.888 79 S CB 2.607 65.712 63.200 -0.158 0.000 1.110 79 S HN -0.173 nan 8.310 nan 0.000 0.463 80 P HA 0.266 nan 4.420 nan 0.000 0.275 80 P C -2.010 175.141 177.300 -0.248 0.000 1.270 80 P CA -1.091 61.872 63.100 -0.228 0.000 0.791 80 P CB 0.032 31.630 31.700 -0.169 0.000 1.089 81 P HA -0.018 nan 4.420 nan 0.000 0.219 81 P C -1.816 175.207 177.300 -0.461 0.000 1.146 81 P CA 1.383 64.190 63.100 -0.488 0.000 0.808 81 P CB -1.766 29.394 31.700 -0.900 0.000 0.779 82 P HA -0.069 nan 4.420 nan 0.000 0.266 82 P C 0.586 177.828 177.300 -0.096 0.000 1.193 82 P CA 0.484 63.499 63.100 -0.141 0.000 0.770 82 P CB 0.157 31.759 31.700 -0.162 0.000 0.836 83 C N -0.205 119.107 119.300 0.020 0.000 3.642 83 C HA 0.359 4.843 4.460 0.040 0.000 0.305 83 C C -0.031 174.997 174.990 0.064 0.000 1.492 83 C CA -0.312 58.716 59.018 0.017 0.000 1.809 83 C CB -0.483 27.267 27.740 0.016 0.000 2.639 83 C HN 0.339 nan 8.230 nan 0.000 0.672 84 E N 1.762 122.039 120.200 0.128 0.000 2.222 84 E HA 0.669 5.043 4.350 0.040 0.000 0.267 84 E C -0.283 176.451 176.600 0.223 0.000 0.884 84 E CA 0.041 56.524 56.400 0.139 0.000 0.764 84 E CB 2.142 31.918 29.700 0.126 0.000 1.169 84 E HN 0.483 nan 8.360 nan 0.000 0.413 85 A N 3.119 126.035 122.820 0.160 0.000 2.386 85 A HA 0.379 4.723 4.320 0.040 0.000 0.248 85 A C 0.249 177.881 177.584 0.081 0.000 1.082 85 A CA -0.347 51.796 52.037 0.177 0.000 0.789 85 A CB 0.172 19.226 19.000 0.089 0.000 1.025 85 A HN 0.593 nan 8.150 nan 0.000 0.490 86 L N 1.430 122.644 121.223 -0.016 0.000 2.439 86 L HA 0.187 4.550 4.340 0.040 0.000 0.269 86 L C 0.723 177.539 176.870 -0.091 0.000 1.179 86 L CA -0.135 54.617 54.840 -0.148 0.000 0.828 86 L CB 0.419 42.306 42.059 -0.287 0.000 1.106 86 L HN 0.681 nan 8.230 nan 0.000 0.467 87 K N 3.203 123.554 120.400 -0.081 0.000 2.295 87 K HA 0.411 4.755 4.320 0.040 0.000 0.270 87 K C -0.325 176.162 176.600 -0.189 0.000 1.011 87 K CA -0.246 55.931 56.287 -0.182 0.000 0.953 87 K CB 0.964 33.343 32.500 -0.201 0.000 0.956 87 K HN 0.461 nan 8.250 nan 0.000 0.477 88 I N -1.476 118.832 120.570 -0.436 0.000 2.863 88 I HA 0.572 4.766 4.170 0.040 0.000 0.311 88 I C -0.875 174.971 176.117 -0.451 0.000 1.026 88 I CA -1.021 60.105 61.300 -0.290 0.000 1.077 88 I CB 1.106 38.922 38.000 -0.306 0.000 1.262 88 I HN 0.253 nan 8.210 nan 0.000 0.461 89 F N 1.268 121.172 119.950 -0.078 0.000 2.563 89 F HA 0.612 5.163 4.527 0.040 0.000 0.316 89 F C -2.430 173.470 175.800 0.166 0.000 1.076 89 F CA -2.494 55.537 58.000 0.052 0.000 0.921 89 F CB 1.672 40.657 39.000 -0.026 0.000 1.209 89 F HN 0.212 nan 8.300 nan 0.000 0.462 90 P HA 0.313 nan 4.420 nan 0.000 0.271 90 P C -0.947 176.603 177.300 0.417 0.000 1.220 90 P CA 0.113 63.450 63.100 0.395 0.000 0.768 90 P CB 0.813 32.712 31.700 0.332 0.000 0.848 91 I N 2.834 123.568 120.570 0.273 0.000 2.647 91 I HA 0.506 4.700 4.170 0.040 0.000 0.295 91 I C -0.875 175.194 176.117 -0.081 0.000 1.078 91 I CA -0.878 60.491 61.300 0.116 0.000 1.048 91 I CB 1.583 39.597 38.000 0.023 0.000 1.239 91 I HN 0.153 nan 8.210 nan 0.000 0.421 92 R N 7.283 127.642 120.500 -0.234 0.000 2.795 92 R HA 0.646 5.009 4.340 0.040 0.000 0.275 92 R C -1.425 174.737 176.300 -0.231 0.000 0.981 92 R CA -0.861 55.029 56.100 -0.350 0.000 0.917 92 R CB 2.414 32.287 30.300 -0.711 0.000 1.202 92 R HN 0.573 nan 8.270 nan 0.000 0.469 93 I N 1.922 122.377 120.570 -0.192 0.000 2.436 93 I HA 0.256 4.450 4.170 0.040 0.000 0.289 93 I C -0.341 175.702 176.117 -0.123 0.000 1.010 93 I CA -0.679 60.540 61.300 -0.135 0.000 1.098 93 I CB 2.141 40.075 38.000 -0.110 0.000 1.266 93 I HN 0.244 nan 8.210 nan 0.000 0.434 94 E N 6.401 126.541 120.200 -0.099 0.000 2.255 94 E HA 0.261 4.634 4.350 0.040 0.000 0.245 94 E C -0.441 176.126 176.600 -0.055 0.000 0.909 94 E CA -0.244 56.108 56.400 -0.079 0.000 0.747 94 E CB 1.210 30.865 29.700 -0.076 0.000 1.215 94 E HN 0.593 nan 8.360 nan 0.000 0.424 95 D N 1.685 122.056 120.400 -0.048 0.000 4.230 95 D HA -0.257 4.407 4.640 0.040 0.000 0.138 95 D C 0.545 176.823 176.300 -0.036 0.000 0.772 95 D CA 1.010 54.988 54.000 -0.036 0.000 1.136 95 D CB -0.512 40.271 40.800 -0.028 0.000 0.547 95 D HN 0.383 nan 8.370 nan 0.000 0.537 96 N N 1.791 120.473 118.700 -0.030 0.000 2.205 96 N HA 0.046 4.810 4.740 0.040 0.000 0.201 96 N C -0.745 174.747 175.510 -0.030 0.000 1.128 96 N CA 0.244 53.278 53.050 -0.028 0.000 0.867 96 N CB 0.354 38.829 38.487 -0.020 0.000 0.996 96 N HN 0.272 nan 8.380 nan 0.000 0.503 97 D N 0.607 120.987 120.400 -0.034 0.000 2.256 97 D HA 0.197 4.861 4.640 0.040 0.000 0.250 97 D C 0.008 176.279 176.300 -0.048 0.000 1.093 97 D CA -0.058 53.923 54.000 -0.033 0.000 0.882 97 D CB 2.370 43.154 40.800 -0.027 0.000 1.185 97 D HN -0.249 nan 8.370 nan 0.000 0.437 98 V N 3.348 123.236 119.914 -0.043 0.000 2.398 98 V HA 0.423 4.567 4.120 0.040 0.000 0.286 98 V C -0.114 175.956 176.094 -0.040 0.000 1.026 98 V CA -0.685 61.581 62.300 -0.058 0.000 0.868 98 V CB 1.291 33.080 31.823 -0.056 0.000 0.982 98 V HN 0.293 nan 8.190 nan 0.000 0.443 99 L N 5.823 127.017 121.223 -0.049 0.000 2.370 99 L HA 0.886 5.250 4.340 0.040 0.000 0.266 99 L C -0.299 176.647 176.870 0.127 0.000 1.002 99 L CA -0.593 54.268 54.840 0.035 0.000 0.818 99 L CB 2.141 44.225 42.059 0.042 0.000 1.325 99 L HN 0.598 nan 8.230 nan 0.000 0.418 100 V N -2.309 117.690 119.914 0.141 0.000 3.078 100 V HA 0.714 4.858 4.120 0.040 0.000 0.311 100 V C -1.607 174.473 176.094 -0.023 0.000 1.138 100 V CA -0.557 61.784 62.300 0.067 0.000 1.007 100 V CB 2.261 33.862 31.823 -0.370 0.000 1.045 100 V HN 0.735 nan 8.190 nan 0.000 0.432 101 D N 1.569 121.894 120.400 -0.126 0.000 2.441 101 D HA 0.423 5.087 4.640 0.040 0.000 0.231 101 D C 0.364 176.691 176.300 0.045 0.000 1.073 101 D CA -0.526 53.367 54.000 -0.179 0.000 0.850 101 D CB 1.063 41.590 40.800 -0.457 0.000 1.062 101 D HN 0.493 nan 8.370 nan 0.000 0.524 102 F N 1.339 121.348 119.950 0.098 0.000 2.451 102 F HA -0.046 4.505 4.527 0.039 0.000 0.299 102 F C 2.085 178.036 175.800 0.252 0.000 1.101 102 F CA 0.655 58.758 58.000 0.171 0.000 1.436 102 F CB 0.345 39.369 39.000 0.040 0.000 1.074 102 F HN 0.345 nan 8.300 nan 0.000 0.553 103 E N -0.301 120.073 120.200 0.289 0.000 2.479 103 E HA 0.189 4.563 4.350 0.040 0.000 0.193 103 E C 1.305 177.961 176.600 0.092 0.000 1.049 103 E CA 0.355 56.858 56.400 0.171 0.000 0.870 103 E CB 0.239 29.994 29.700 0.091 0.000 0.944 103 E HN 0.265 nan 8.360 nan 0.000 0.492 104 A N 0.953 123.825 122.820 0.086 0.000 2.574 104 A HA 0.401 4.745 4.320 0.040 0.000 0.283 104 A C 1.059 178.599 177.584 -0.074 0.000 1.270 104 A CA 0.004 52.038 52.037 -0.005 0.000 0.945 104 A CB 0.041 19.011 19.000 -0.052 0.000 1.127 104 A HN 0.094 nan 8.150 nan 0.000 0.522 105 G N 0.226 108.797 108.800 -0.382 0.000 2.432 105 G HA2 0.400 4.384 3.960 0.040 0.000 0.239 105 G HA3 0.400 4.384 3.960 0.040 0.000 0.239 105 G C -0.309 174.410 174.900 -0.302 0.000 1.291 105 G CA 0.446 44.940 45.100 -1.009 0.000 0.863 105 G HN 0.865 nan 8.290 nan 0.000 0.560 106 Y N -0.899 119.152 120.300 -0.415 0.000 2.670 106 Y HA 0.682 5.257 4.550 0.041 0.000 0.334 106 Y C -1.018 174.800 175.900 -0.137 0.000 1.185 106 Y CA -1.732 56.246 58.100 -0.203 0.000 1.053 106 Y CB 1.246 39.624 38.460 -0.136 0.000 1.298 106 Y HN 0.412 nan 8.280 nan 0.000 0.459 107 L N 2.840 124.053 121.223 -0.016 0.000 2.307 107 L HA 0.752 5.116 4.340 0.040 0.000 0.282 107 L C 0.400 177.296 176.870 0.042 0.000 1.051 107 L CA -1.100 53.702 54.840 -0.065 0.000 0.804 107 L CB 1.588 43.647 42.059 -0.000 0.000 1.197 107 L HN 0.943 nan 8.230 nan 0.000 0.431 108 A N 4.860 127.660 122.820 -0.033 0.000 2.483 108 A HA 0.437 4.781 4.320 0.040 0.000 0.238 108 A C -2.051 175.585 177.584 0.086 0.000 1.070 108 A CA -0.788 51.294 52.037 0.076 0.000 0.770 108 A CB -0.572 18.444 19.000 0.027 0.000 1.008 108 A HN 0.528 nan 8.150 nan 0.000 0.497 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.140 63.100 0.067 0.000 0.800 109 P CB 0.000 31.737 31.700 0.062 0.000 0.726