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 2jdj_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETIIHKIRLF DVAQADAFEF WVQNVDYATC PDLPSVVRFD VHRASLQANA DATA SEQUENCE PYHYVEVIKI TDRAAFDADX ETSTFAGLVQ AFSRXAEVVE ELAGEQLGSG DATA SEQUENCE YAAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.554 176.600 -0.077 0.000 1.382 2 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 2 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 3 T N 1.651 116.156 114.554 -0.082 0.000 2.848 3 T HA 0.601 4.950 4.350 -0.000 0.000 0.285 3 T C -0.377 174.244 174.700 -0.132 0.000 0.995 3 T CA -0.454 61.585 62.100 -0.101 0.000 0.970 3 T CB 0.703 69.530 68.868 -0.069 0.000 0.976 3 T HN 0.261 nan 8.240 nan 0.000 0.441 4 I N 3.643 124.097 120.570 -0.194 0.000 2.433 4 I HA 0.547 4.716 4.170 -0.000 0.000 0.292 4 I C -0.694 175.250 176.117 -0.289 0.000 1.001 4 I CA -0.841 60.307 61.300 -0.254 0.000 1.119 4 I CB 1.753 39.549 38.000 -0.340 0.000 1.289 4 I HN 0.442 nan 8.210 nan 0.000 0.438 5 I N 5.361 125.754 120.570 -0.295 0.000 2.498 5 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 5 I C -0.862 175.101 176.117 -0.257 0.000 1.032 5 I CA -0.499 60.671 61.300 -0.215 0.000 1.073 5 I CB 1.721 39.662 38.000 -0.099 0.000 1.251 5 I HN 0.567 nan 8.210 nan 0.000 0.426 6 H N 4.564 123.682 119.070 0.080 0.000 2.495 6 H HA 0.415 4.971 4.556 -0.000 0.000 0.348 6 H C -0.906 174.454 175.328 0.054 0.000 1.113 6 H CA -1.012 55.085 56.048 0.082 0.000 1.195 6 H CB 1.763 31.612 29.762 0.144 0.000 1.521 6 H HN 0.339 nan 8.280 nan 0.000 0.509 7 K N 2.933 123.389 120.400 0.094 0.000 2.234 7 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 7 K C -0.628 176.069 176.600 0.162 0.000 1.039 7 K CA -0.187 56.062 56.287 -0.064 0.000 0.928 7 K CB 1.033 33.299 32.500 -0.389 0.000 1.039 7 K HN 0.386 nan 8.250 nan 0.000 0.470 8 I N 2.859 123.596 120.570 0.278 0.000 2.406 8 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 8 I C -0.180 176.078 176.117 0.234 0.000 0.999 8 I CA -0.683 60.799 61.300 0.303 0.000 1.124 8 I CB 1.684 39.941 38.000 0.430 0.000 1.289 8 I HN 0.407 nan 8.210 nan 0.000 0.441 9 R N 6.846 127.410 120.500 0.105 0.000 2.343 9 R HA 0.565 4.904 4.340 -0.000 0.000 0.320 9 R C -1.044 175.196 176.300 -0.099 0.000 0.956 9 R CA -0.712 55.468 56.100 0.135 0.000 0.836 9 R CB 1.113 31.465 30.300 0.086 0.000 1.151 9 R HN 0.611 nan 8.270 nan 0.000 0.450 10 L N 5.099 126.308 121.223 -0.023 0.000 2.426 10 L HA 0.082 4.422 4.340 -0.000 0.000 0.271 10 L C 0.797 177.500 176.870 -0.277 0.000 1.169 10 L CA -0.173 54.414 54.840 -0.421 0.000 0.836 10 L CB 0.332 42.090 42.059 -0.501 0.000 1.112 10 L HN 0.727 nan 8.230 nan 0.000 0.465 11 F N 0.091 119.962 119.950 -0.132 0.000 2.293 11 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 11 F C 0.910 176.660 175.800 -0.084 0.000 1.086 11 F CA 0.520 58.470 58.000 -0.082 0.000 1.375 11 F CB -0.270 38.676 39.000 -0.089 0.000 1.045 11 F HN 0.470 nan 8.300 nan 0.000 0.516 12 D N -1.024 119.382 120.400 0.011 0.000 2.764 12 D HA 0.187 4.827 4.640 -0.000 0.000 0.227 12 D C 0.650 176.875 176.300 -0.126 0.000 1.347 12 D CA -0.219 53.763 54.000 -0.031 0.000 0.953 12 D CB 1.407 42.215 40.800 0.013 0.000 1.476 12 D HN -0.082 nan 8.370 nan 0.000 0.585 13 V N 2.402 122.213 119.914 -0.172 0.000 2.759 13 V HA 0.030 4.149 4.120 -0.000 0.000 0.256 13 V C 2.156 178.196 176.094 -0.090 0.000 1.080 13 V CA 1.599 63.773 62.300 -0.211 0.000 1.101 13 V CB -1.023 30.664 31.823 -0.227 0.000 0.698 13 V HN 0.532 nan 8.190 nan 0.000 0.477 14 A N -0.044 122.744 122.820 -0.053 0.000 2.032 14 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 14 A C 2.181 179.761 177.584 -0.007 0.000 1.165 14 A CA 2.114 54.138 52.037 -0.021 0.000 0.645 14 A CB -0.634 18.358 19.000 -0.014 0.000 0.807 14 A HN 0.680 nan 8.150 nan 0.000 0.453 15 Q N -1.024 118.766 119.800 -0.016 0.000 2.415 15 Q HA 0.218 4.558 4.340 -0.000 0.000 0.206 15 Q C 2.054 178.092 176.000 0.064 0.000 0.946 15 Q CA 0.299 56.109 55.803 0.012 0.000 0.951 15 Q CB -0.179 28.555 28.738 -0.007 0.000 1.026 15 Q HN 0.722 nan 8.270 nan 0.000 0.510 16 A N 2.216 125.077 122.820 0.068 0.000 1.948 16 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 16 A C 1.775 179.488 177.584 0.216 0.000 1.177 16 A CA 1.932 54.075 52.037 0.178 0.000 0.636 16 A CB -0.467 18.640 19.000 0.178 0.000 0.815 16 A HN 0.589 nan 8.150 nan 0.000 0.449 17 D N 0.793 121.278 120.400 0.141 0.000 2.103 17 D HA -0.182 4.458 4.640 -0.000 0.000 0.190 17 D C 1.925 178.320 176.300 0.158 0.000 0.997 17 D CA 2.052 56.130 54.000 0.130 0.000 0.833 17 D CB -1.063 39.780 40.800 0.073 0.000 0.961 17 D HN 0.420 nan 8.370 nan 0.000 0.447 18 A N -0.050 122.848 122.820 0.131 0.000 1.902 18 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 18 A C 2.242 179.951 177.584 0.209 0.000 1.181 18 A CA 1.551 53.674 52.037 0.143 0.000 0.623 18 A CB -1.257 17.791 19.000 0.079 0.000 0.818 18 A HN 0.300 nan 8.150 nan 0.000 0.443 19 F N 1.068 121.045 119.950 0.045 0.000 2.069 19 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 19 F C 2.280 178.130 175.800 0.085 0.000 1.113 19 F CA 2.302 60.311 58.000 0.014 0.000 1.214 19 F CB -0.350 38.568 39.000 -0.136 0.000 0.978 19 F HN 0.363 nan 8.300 nan 0.000 0.474 20 E N -0.703 119.523 120.200 0.043 0.000 2.110 20 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 20 E C 2.173 178.718 176.600 -0.090 0.000 0.988 20 E CA 1.414 57.766 56.400 -0.080 0.000 0.804 20 E CB -0.573 29.188 29.700 0.102 0.000 0.745 20 E HN 0.524 nan 8.360 nan 0.000 0.458 21 F N 0.380 120.290 119.950 -0.066 0.000 2.146 21 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 21 F C 2.149 177.889 175.800 -0.101 0.000 1.096 21 F CA 1.520 59.482 58.000 -0.064 0.000 1.275 21 F CB -0.262 38.735 39.000 -0.004 0.000 1.008 21 F HN 0.075 nan 8.300 nan 0.000 0.480 22 W N 0.639 121.889 121.300 -0.085 0.000 2.335 22 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 22 W C 2.067 178.350 176.519 -0.393 0.000 1.213 22 W CA 2.588 59.820 57.345 -0.188 0.000 1.274 22 W CB -0.768 28.604 29.460 -0.146 0.000 1.148 22 W HN -0.126 nan 8.180 nan 0.000 0.498 23 V N 1.151 120.721 119.914 -0.574 0.000 2.233 23 V HA -0.384 3.736 4.120 -0.000 0.000 0.247 23 V C 2.339 177.783 176.094 -1.084 0.000 1.050 23 V CA 2.615 64.358 62.300 -0.929 0.000 1.010 23 V CB -1.174 30.155 31.823 -0.823 0.000 0.637 23 V HN 0.316 nan 8.190 nan 0.000 0.444 24 Q N -0.342 118.936 119.800 -0.870 0.000 2.230 24 Q HA -0.070 4.269 4.340 -0.000 0.000 0.202 24 Q C 1.661 177.353 176.000 -0.512 0.000 0.963 24 Q CA 1.168 56.539 55.803 -0.720 0.000 0.866 24 Q CB -0.093 28.395 28.738 -0.416 0.000 0.931 24 Q HN 0.670 nan 8.270 nan 0.000 0.452 25 N N -0.905 117.397 118.700 -0.664 0.000 2.227 25 N HA 0.054 4.793 4.740 -0.000 0.000 0.196 25 N C 1.069 176.322 175.510 -0.428 0.000 1.142 25 N CA 0.411 53.123 53.050 -0.563 0.000 0.887 25 N CB 1.402 39.343 38.487 -0.910 0.000 1.022 25 N HN 0.030 nan 8.380 nan 0.000 0.500 26 V N -0.096 119.474 119.914 -0.574 0.000 3.054 26 V HA 0.029 4.149 4.120 -0.000 0.000 0.227 26 V C 1.681 177.390 176.094 -0.641 0.000 1.252 26 V CA 0.472 62.445 62.300 -0.545 0.000 1.279 26 V CB -0.020 31.457 31.823 -0.578 0.000 1.118 26 V HN -0.057 nan 8.190 nan 0.000 0.504 27 D N 0.013 119.771 120.400 -1.070 0.000 2.077 27 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 27 D C 2.114 178.252 176.300 -0.269 0.000 0.989 27 D CA 1.878 55.377 54.000 -0.835 0.000 0.831 27 D CB -0.214 39.920 40.800 -1.111 0.000 0.979 27 D HN 0.354 nan 8.370 nan 0.000 0.449 28 Y N 0.868 121.021 120.300 -0.244 0.000 2.151 28 Y HA -0.075 4.475 4.550 -0.000 0.000 0.284 28 Y C 2.493 178.318 175.900 -0.125 0.000 1.166 28 Y CA 0.827 58.879 58.100 -0.081 0.000 1.163 28 Y CB -1.313 37.089 38.460 -0.098 0.000 0.974 28 Y HN 0.023 nan 8.280 nan 0.000 0.511 29 A N -1.082 121.725 122.820 -0.021 0.000 2.067 29 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 29 A C 2.206 179.755 177.584 -0.058 0.000 1.158 29 A CA 1.909 53.914 52.037 -0.054 0.000 0.661 29 A CB -0.829 18.109 19.000 -0.104 0.000 0.801 29 A HN 0.411 nan 8.150 nan 0.000 0.452 30 T N -1.556 112.946 114.554 -0.086 0.000 3.067 30 T HA -0.052 4.298 4.350 -0.000 0.000 0.257 30 T C 1.692 176.366 174.700 -0.044 0.000 1.105 30 T CA 0.821 62.879 62.100 -0.071 0.000 1.104 30 T CB -0.504 68.304 68.868 -0.100 0.000 0.925 30 T HN 0.556 nan 8.240 nan 0.000 0.498 31 C N 2.140 121.414 119.300 -0.042 0.000 2.403 31 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 31 C C -0.092 174.895 174.990 -0.004 0.000 1.248 31 C CA 0.598 59.601 59.018 -0.025 0.000 1.762 31 C CB -1.451 26.289 27.740 0.001 0.000 2.014 31 C HN 0.467 nan 8.230 nan 0.000 0.486 32 P HA -0.071 nan 4.420 nan 0.000 0.219 32 P C 0.657 177.956 177.300 -0.001 0.000 1.146 32 P CA 1.464 64.561 63.100 -0.005 0.000 0.808 32 P CB -0.205 31.489 31.700 -0.010 0.000 0.779 33 D N -1.254 119.146 120.400 -0.001 0.000 2.349 33 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 33 D C 0.316 176.623 176.300 0.012 0.000 1.029 33 D CA 0.503 54.505 54.000 0.004 0.000 0.879 33 D CB -0.122 40.680 40.800 0.003 0.000 0.906 33 D HN 0.226 nan 8.370 nan 0.000 0.528 34 L N 0.911 122.145 121.223 0.019 0.000 2.337 34 L HA 0.289 4.629 4.340 -0.000 0.000 0.269 34 L C -1.655 175.236 176.870 0.034 0.000 1.018 34 L CA -1.622 53.237 54.840 0.032 0.000 0.876 34 L CB 2.115 44.214 42.059 0.066 0.000 1.236 34 L HN -0.303 nan 8.230 nan 0.000 0.436 35 P HA -0.180 nan 4.420 nan 0.000 0.218 35 P C 1.562 178.882 177.300 0.033 0.000 1.148 35 P CA 1.155 64.267 63.100 0.019 0.000 0.822 35 P CB 0.259 31.963 31.700 0.008 0.000 0.784 36 S N -1.758 113.977 115.700 0.057 0.000 2.481 36 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 36 S C 0.849 175.500 174.600 0.085 0.000 0.996 36 S CA 0.136 58.386 58.200 0.084 0.000 0.942 36 S CB -1.169 62.119 63.200 0.146 0.000 0.768 36 S HN -0.107 nan 8.310 nan 0.000 0.520 37 V N 2.783 122.750 119.914 0.089 0.000 2.427 37 V HA 0.195 4.315 4.120 -0.000 0.000 0.268 37 V C 1.160 177.274 176.094 0.033 0.000 1.046 37 V CA -0.234 62.102 62.300 0.060 0.000 0.970 37 V CB 1.026 32.890 31.823 0.068 0.000 1.001 37 V HN 0.294 nan 8.190 nan 0.000 0.476 38 V N 5.142 125.067 119.914 0.018 0.000 2.685 38 V HA 0.215 4.335 4.120 -0.000 0.000 0.244 38 V C 0.906 177.005 176.094 0.009 0.000 1.054 38 V CA 1.044 63.348 62.300 0.007 0.000 1.076 38 V CB -0.155 31.665 31.823 -0.005 0.000 0.725 38 V HN 0.817 nan 8.190 nan 0.000 0.467 39 R N -1.006 119.511 120.500 0.028 0.000 2.668 39 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 39 R C -1.944 174.439 176.300 0.139 0.000 1.019 39 R CA -0.474 55.648 56.100 0.037 0.000 0.894 39 R CB 2.738 33.039 30.300 0.001 0.000 1.228 39 R HN 0.134 nan 8.270 nan 0.000 0.460 40 F N 1.696 121.599 119.950 -0.079 0.000 2.604 40 F HA 0.370 4.897 4.527 -0.000 0.000 0.316 40 F C -1.903 173.845 175.800 -0.085 0.000 1.136 40 F CA -0.692 57.285 58.000 -0.038 0.000 0.989 40 F CB 1.800 40.805 39.000 0.008 0.000 1.258 40 F HN 0.669 nan 8.300 nan 0.000 0.451 41 D N 3.697 123.640 120.400 -0.762 0.000 2.736 41 D HA 0.607 5.247 4.640 -0.000 0.000 0.223 41 D C -1.889 174.012 176.300 -0.663 0.000 1.231 41 D CA -0.685 52.950 54.000 -0.610 0.000 0.818 41 D CB 2.235 42.868 40.800 -0.279 0.000 1.587 41 D HN 0.332 nan 8.370 nan 0.000 0.463 42 V N 0.901 120.480 119.914 -0.559 0.000 2.715 42 V HA 0.549 4.669 4.120 -0.000 0.000 0.310 42 V C -0.703 175.036 176.094 -0.591 0.000 1.054 42 V CA -0.570 61.506 62.300 -0.372 0.000 0.928 42 V CB 1.828 33.578 31.823 -0.122 0.000 1.007 42 V HN 0.654 nan 8.190 nan 0.000 0.437 43 H N 2.969 122.192 119.070 0.255 0.000 2.759 43 H HA 0.412 4.968 4.556 -0.000 0.000 0.354 43 H C -0.578 174.959 175.328 0.347 0.000 1.074 43 H CA -0.748 55.448 56.048 0.246 0.000 1.226 43 H CB 2.176 32.025 29.762 0.145 0.000 1.648 43 H HN 0.511 nan 8.280 nan 0.000 0.529 44 R N 1.746 122.455 120.500 0.349 0.000 2.242 44 R HA 0.349 4.689 4.340 -0.000 0.000 0.334 44 R C 0.310 176.609 176.300 -0.003 0.000 1.071 44 R CA 0.052 56.200 56.100 0.079 0.000 0.922 44 R CB 0.382 30.752 30.300 0.116 0.000 1.023 44 R HN 0.792 nan 8.270 nan 0.000 0.458 45 A N 2.896 125.654 122.820 -0.104 0.000 1.942 45 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 45 A C 0.437 177.919 177.584 -0.170 0.000 1.214 45 A CA 0.563 52.562 52.037 -0.063 0.000 0.686 45 A CB 0.432 19.460 19.000 0.047 0.000 0.871 45 A HN 0.581 nan 8.150 nan 0.000 0.460 46 S N -1.802 113.748 115.700 -0.251 0.000 2.542 46 S HA 0.567 5.037 4.470 -0.000 0.000 0.276 46 S C -1.016 173.527 174.600 -0.095 0.000 1.148 46 S CA -0.540 57.540 58.200 -0.200 0.000 0.886 46 S CB 0.935 63.950 63.200 -0.307 0.000 1.109 46 S HN 0.241 nan 8.310 nan 0.000 0.458 47 L N 3.124 124.328 121.223 -0.031 0.000 3.202 47 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 47 L C 0.339 177.233 176.870 0.041 0.000 1.268 47 L CA -0.176 54.679 54.840 0.026 0.000 1.034 47 L CB 0.560 42.597 42.059 -0.036 0.000 1.407 47 L HN 0.623 nan 8.230 nan 0.000 0.581 48 Q N 0.247 120.071 119.800 0.040 0.000 2.300 48 Q HA 0.105 4.445 4.340 -0.000 0.000 0.280 48 Q C 1.375 177.443 176.000 0.113 0.000 1.033 48 Q CA 0.338 56.158 55.803 0.028 0.000 0.903 48 Q CB 1.688 30.408 28.738 -0.029 0.000 1.195 48 Q HN 0.413 nan 8.270 nan 0.000 0.386 49 A N 3.873 126.732 122.820 0.065 0.000 1.917 49 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 49 A C 1.307 178.963 177.584 0.120 0.000 1.182 49 A CA 2.076 54.159 52.037 0.077 0.000 0.633 49 A CB -0.398 18.619 19.000 0.028 0.000 0.819 49 A HN 0.903 nan 8.150 nan 0.000 0.448 50 N N -0.073 118.662 118.700 0.060 0.000 2.276 50 N HA 0.386 5.126 4.740 -0.000 0.000 0.212 50 N C 0.244 175.738 175.510 -0.027 0.000 1.127 50 N CA 0.427 53.496 53.050 0.031 0.000 0.834 50 N CB -0.633 37.861 38.487 0.012 0.000 1.014 50 N HN 0.410 nan 8.380 nan 0.000 0.491 51 A N 1.805 124.573 122.820 -0.087 0.000 2.531 51 A HA 0.213 4.533 4.320 -0.000 0.000 0.236 51 A C -0.833 176.576 177.584 -0.291 0.000 1.062 51 A CA -0.864 51.005 52.037 -0.280 0.000 0.760 51 A CB 0.259 18.949 19.000 -0.517 0.000 0.995 51 A HN 0.219 nan 8.150 nan 0.000 0.501 52 P HA -0.030 nan 4.420 nan 0.000 0.225 52 P C -0.354 176.945 177.300 -0.001 0.000 1.148 52 P CA 1.545 64.613 63.100 -0.053 0.000 0.779 52 P CB -0.255 31.476 31.700 0.051 0.000 0.780 53 Y N -4.973 115.143 120.300 -0.307 0.000 2.604 53 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 53 Y C 0.672 176.262 175.900 -0.517 0.000 1.158 53 Y CA -1.042 56.872 58.100 -0.309 0.000 1.056 53 Y CB 0.063 38.470 38.460 -0.088 0.000 1.330 53 Y HN -0.267 nan 8.280 nan 0.000 0.457 54 H N 0.726 119.787 119.070 -0.015 0.000 2.695 54 H HA 0.273 4.829 4.556 -0.000 0.000 0.267 54 H C -0.957 174.118 175.328 -0.422 0.000 0.973 54 H CA 0.473 56.344 56.048 -0.295 0.000 1.223 54 H CB 0.932 30.503 29.762 -0.318 0.000 1.442 54 H HN 0.642 nan 8.280 nan 0.000 0.478 55 Y N 0.018 120.496 120.300 0.296 0.000 2.545 55 Y HA 0.449 4.999 4.550 -0.000 0.000 0.348 55 Y C -0.420 175.690 175.900 0.349 0.000 1.002 55 Y CA -0.998 57.286 58.100 0.307 0.000 1.039 55 Y CB 2.367 41.002 38.460 0.292 0.000 1.271 55 Y HN -0.331 nan 8.280 nan 0.000 0.467 56 V N 2.036 122.241 119.914 0.486 0.000 2.487 56 V HA 0.390 4.509 4.120 -0.000 0.000 0.298 56 V C -0.746 175.571 176.094 0.371 0.000 1.028 56 V CA -0.999 61.510 62.300 0.347 0.000 0.860 56 V CB 1.631 33.604 31.823 0.250 0.000 0.991 56 V HN 0.781 nan 8.190 nan 0.000 0.427 57 E N 4.211 124.592 120.200 0.302 0.000 2.195 57 E HA 0.753 5.103 4.350 -0.000 0.000 0.271 57 E C -1.673 175.007 176.600 0.134 0.000 0.923 57 E CA -0.787 55.739 56.400 0.210 0.000 0.790 57 E CB 2.403 32.287 29.700 0.306 0.000 1.155 57 E HN 0.319 nan 8.360 nan 0.000 0.402 58 V N 4.491 124.443 119.914 0.062 0.000 2.378 58 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 58 V C -0.323 175.810 176.094 0.066 0.000 1.016 58 V CA -0.638 61.684 62.300 0.037 0.000 0.840 58 V CB 0.824 32.676 31.823 0.048 0.000 0.994 58 V HN 0.637 nan 8.190 nan 0.000 0.431 59 I N 4.421 125.026 120.570 0.059 0.000 2.382 59 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 59 I C -0.010 176.068 176.117 -0.063 0.000 1.002 59 I CA -0.507 60.846 61.300 0.088 0.000 1.135 59 I CB 1.464 39.436 38.000 -0.046 0.000 1.288 59 I HN 0.474 nan 8.210 nan 0.000 0.448 60 K N 8.252 128.639 120.400 -0.021 0.000 2.234 60 K HA 0.626 4.946 4.320 -0.000 0.000 0.277 60 K C -0.776 175.783 176.600 -0.069 0.000 1.038 60 K CA -0.455 55.801 56.287 -0.052 0.000 0.888 60 K CB 1.029 33.515 32.500 -0.024 0.000 1.091 60 K HN 0.724 nan 8.250 nan 0.000 0.467 61 I N 0.722 121.233 120.570 -0.098 0.000 2.892 61 I HA 0.368 4.537 4.170 -0.000 0.000 0.306 61 I C 1.193 177.290 176.117 -0.033 0.000 1.078 61 I CA -0.901 60.352 61.300 -0.077 0.000 1.032 61 I CB 1.978 39.891 38.000 -0.146 0.000 1.229 61 I HN 0.637 nan 8.210 nan 0.000 0.435 62 T N 0.449 115.001 114.554 -0.003 0.000 2.643 62 T HA -0.050 4.299 4.350 -0.000 0.000 0.264 62 T C 0.221 174.923 174.700 0.003 0.000 1.045 62 T CA 1.612 63.713 62.100 0.003 0.000 1.155 62 T CB -0.760 68.116 68.868 0.013 0.000 0.863 62 T HN 0.933 nan 8.240 nan 0.000 0.420 63 D N -1.766 118.644 120.400 0.017 0.000 2.623 63 D HA 0.520 5.160 4.640 -0.000 0.000 0.241 63 D C 0.409 176.737 176.300 0.047 0.000 1.241 63 D CA -1.033 52.978 54.000 0.018 0.000 0.788 63 D CB 1.140 41.949 40.800 0.015 0.000 1.413 63 D HN -0.153 nan 8.370 nan 0.000 0.429 64 R N 1.024 121.550 120.500 0.043 0.000 2.105 64 R HA -0.027 4.313 4.340 -0.000 0.000 0.239 64 R C 1.889 178.240 176.300 0.085 0.000 1.135 64 R CA 2.222 58.371 56.100 0.080 0.000 0.967 64 R CB -1.051 29.280 30.300 0.053 0.000 0.861 64 R HN 0.611 nan 8.270 nan 0.000 0.442 65 A N -0.112 122.735 122.820 0.044 0.000 1.877 65 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 65 A C 2.356 179.948 177.584 0.013 0.000 1.186 65 A CA 1.899 53.948 52.037 0.020 0.000 0.620 65 A CB -1.092 17.913 19.000 0.010 0.000 0.822 65 A HN 0.442 nan 8.150 nan 0.000 0.443 66 A N -1.305 121.534 122.820 0.032 0.000 1.877 66 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 66 A C 2.057 179.662 177.584 0.034 0.000 1.186 66 A CA 1.639 53.691 52.037 0.025 0.000 0.620 66 A CB -0.765 18.258 19.000 0.037 0.000 0.822 66 A HN 0.630 nan 8.150 nan 0.000 0.443 67 F N 1.418 121.322 119.950 -0.077 0.000 2.095 67 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 67 F C 1.729 177.426 175.800 -0.172 0.000 1.104 67 F CA 2.126 60.055 58.000 -0.118 0.000 1.232 67 F CB -0.443 38.501 39.000 -0.095 0.000 0.987 67 F HN 0.262 nan 8.300 nan 0.000 0.475 68 D N 0.214 120.518 120.400 -0.160 0.000 2.158 68 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 68 D C 2.354 178.484 176.300 -0.284 0.000 0.995 68 D CA 1.517 55.365 54.000 -0.252 0.000 0.846 68 D CB -0.632 40.113 40.800 -0.090 0.000 0.941 68 D HN 0.376 nan 8.370 nan 0.000 0.456 69 A N 0.716 123.419 122.820 -0.195 0.000 1.877 69 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 69 A C 1.172 178.621 177.584 -0.224 0.000 1.186 69 A CA 0.991 52.931 52.037 -0.162 0.000 0.620 69 A CB -0.352 18.592 19.000 -0.093 0.000 0.822 69 A HN 0.093 nan 8.150 nan 0.000 0.443 73 T N -1.330 113.200 114.554 -0.041 0.000 2.802 73 T HA 0.194 4.544 4.350 -0.000 0.000 0.305 73 T C 1.418 176.152 174.700 0.056 0.000 1.053 73 T CA 0.235 62.339 62.100 0.006 0.000 1.058 73 T CB 1.492 70.362 68.868 0.003 0.000 0.988 73 T HN 0.064 nan 8.240 nan 0.000 0.539 74 S N 0.286 116.011 115.700 0.042 0.000 2.461 74 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 74 S C 1.878 176.511 174.600 0.056 0.000 1.005 74 S CA 0.792 59.020 58.200 0.047 0.000 0.942 74 S CB -1.155 62.062 63.200 0.030 0.000 0.776 74 S HN 0.788 nan 8.310 nan 0.000 0.514 75 T N 1.659 116.248 114.554 0.059 0.000 2.708 75 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 75 T C 1.200 175.948 174.700 0.081 0.000 1.037 75 T CA 1.557 63.691 62.100 0.058 0.000 1.146 75 T CB -0.548 68.351 68.868 0.051 0.000 0.865 75 T HN 0.506 nan 8.240 nan 0.000 0.435 76 F N 1.729 121.656 119.950 -0.038 0.000 2.186 76 F HA 0.130 4.657 4.527 -0.000 0.000 0.299 76 F C 2.387 178.181 175.800 -0.011 0.000 1.090 76 F CA 0.742 58.714 58.000 -0.047 0.000 1.307 76 F CB -0.406 38.527 39.000 -0.112 0.000 1.019 76 F HN 0.127 nan 8.300 nan 0.000 0.489 77 A N -0.044 122.838 122.820 0.104 0.000 2.015 77 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 77 A C 2.433 180.013 177.584 -0.008 0.000 1.163 77 A CA 1.496 53.559 52.037 0.045 0.000 0.646 77 A CB -1.659 17.383 19.000 0.070 0.000 0.806 77 A HN 0.470 nan 8.150 nan 0.000 0.448 78 G N -0.195 108.607 108.800 0.004 0.000 2.403 78 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.216 78 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.216 78 G C 1.526 176.457 174.900 0.052 0.000 1.154 78 G CA 0.882 45.999 45.100 0.028 0.000 0.784 78 G HN 0.427 nan 8.290 nan 0.000 0.538 79 L N 0.329 121.551 121.223 -0.001 0.000 1.994 79 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 79 L C 2.989 179.884 176.870 0.042 0.000 1.071 79 L CA 0.589 55.490 54.840 0.102 0.000 0.745 79 L CB -0.739 41.248 42.059 -0.121 0.000 0.892 79 L HN 0.059 nan 8.230 nan 0.000 0.431 80 V N -0.084 119.703 119.914 -0.212 0.000 2.282 80 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 80 V C 2.542 178.647 176.094 0.019 0.000 1.057 80 V CA 2.180 64.406 62.300 -0.124 0.000 1.032 80 V CB -0.612 31.126 31.823 -0.141 0.000 0.645 80 V HN 0.504 nan 8.190 nan 0.000 0.447 81 Q N 0.733 120.535 119.800 0.004 0.000 2.096 81 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 81 Q C 2.072 178.054 176.000 -0.030 0.000 0.982 81 Q CA 2.464 58.272 55.803 0.009 0.000 0.850 81 Q CB -0.625 28.121 28.738 0.014 0.000 0.901 81 Q HN 0.583 nan 8.270 nan 0.000 0.422 82 A N -0.306 122.476 122.820 -0.063 0.000 1.873 82 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 82 A C 2.055 179.360 177.584 -0.465 0.000 1.186 82 A CA 1.277 53.163 52.037 -0.250 0.000 0.616 82 A CB -1.136 17.713 19.000 -0.252 0.000 0.823 82 A HN 0.578 nan 8.150 nan 0.000 0.442 83 F N 2.137 121.697 119.950 -0.649 0.000 2.091 83 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 83 F C 2.657 178.298 175.800 -0.266 0.000 1.103 83 F CA 2.350 59.994 58.000 -0.593 0.000 1.228 83 F CB -0.256 38.549 39.000 -0.325 0.000 0.984 83 F HN 0.303 nan 8.300 nan 0.000 0.477 84 S N 0.504 116.214 115.700 0.017 0.000 2.555 84 S HA 0.009 4.479 4.470 -0.000 0.000 0.230 84 S C 1.194 175.842 174.600 0.081 0.000 0.978 84 S CA -0.227 58.012 58.200 0.065 0.000 0.934 84 S CB -0.459 62.836 63.200 0.159 0.000 0.766 84 S HN 0.155 nan 8.310 nan 0.000 0.533 88 E N 0.178 120.015 120.200 -0.605 0.000 2.356 88 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 88 E C -1.324 175.372 176.600 0.160 0.000 0.904 88 E CA -1.027 55.354 56.400 -0.031 0.000 0.757 88 E CB 1.967 31.719 29.700 0.086 0.000 1.232 88 E HN 0.474 nan 8.360 nan 0.000 0.442 89 V N 2.621 122.687 119.914 0.254 0.000 2.508 89 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 89 V C 1.022 177.187 176.094 0.118 0.000 1.041 89 V CA 0.093 62.486 62.300 0.155 0.000 1.016 89 V CB 1.031 32.832 31.823 -0.035 0.000 0.984 89 V HN 0.728 nan 8.190 nan 0.000 0.478 90 V N 1.344 121.326 119.914 0.113 0.000 3.661 90 V HA 0.481 4.601 4.120 -0.000 0.000 0.271 90 V C 0.372 176.508 176.094 0.070 0.000 1.315 90 V CA 0.412 62.767 62.300 0.092 0.000 1.072 90 V CB 0.020 31.901 31.823 0.098 0.000 0.830 90 V HN 0.867 nan 8.190 nan 0.000 0.443 91 E N 0.129 120.374 120.200 0.074 0.000 2.378 91 E HA 0.412 4.762 4.350 -0.000 0.000 0.283 91 E C -1.583 175.097 176.600 0.135 0.000 0.979 91 E CA -0.506 55.934 56.400 0.065 0.000 0.795 91 E CB 2.428 32.128 29.700 0.000 0.000 1.221 91 E HN 0.443 nan 8.360 nan 0.000 0.428 92 E N 3.724 124.009 120.200 0.142 0.000 2.187 92 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 92 E C -1.586 175.047 176.600 0.056 0.000 0.896 92 E CA -0.722 55.789 56.400 0.185 0.000 0.766 92 E CB 1.082 30.932 29.700 0.250 0.000 1.142 92 E HN 0.292 nan 8.360 nan 0.000 0.408 93 L N 2.939 124.158 121.223 -0.006 0.000 2.365 93 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 93 L C -0.800 176.037 176.870 -0.054 0.000 1.000 93 L CA -0.418 54.405 54.840 -0.028 0.000 0.819 93 L CB 1.988 44.021 42.059 -0.043 0.000 1.284 93 L HN 0.646 nan 8.230 nan 0.000 0.418 94 A N 1.447 124.245 122.820 -0.037 0.000 2.549 94 A HA 0.976 5.295 4.320 -0.000 0.000 0.297 94 A C -0.607 176.957 177.584 -0.033 0.000 1.061 94 A CA 0.024 52.032 52.037 -0.047 0.000 0.690 94 A CB 1.835 20.815 19.000 -0.033 0.000 1.287 94 A HN 0.815 nan 8.150 nan 0.000 0.402 95 G N -0.228 108.549 108.800 -0.038 0.000 2.608 95 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 95 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 95 G C -1.497 173.387 174.900 -0.028 0.000 1.425 95 G CA -0.438 44.647 45.100 -0.026 0.000 0.787 95 G HN 0.854 nan 8.290 nan 0.000 0.484 96 E N 0.083 120.272 120.200 -0.019 0.000 2.227 96 E HA 0.324 4.674 4.350 -0.000 0.000 0.282 96 E C 0.093 176.684 176.600 -0.015 0.000 1.015 96 E CA -0.414 55.976 56.400 -0.017 0.000 0.823 96 E CB 1.079 30.773 29.700 -0.010 0.000 1.081 96 E HN 0.474 nan 8.360 nan 0.000 0.396 97 Q N 4.134 123.924 119.800 -0.016 0.000 2.364 97 Q HA 0.094 4.434 4.340 -0.000 0.000 0.267 97 Q C -0.629 175.367 176.000 -0.007 0.000 0.999 97 Q CA -0.196 55.600 55.803 -0.013 0.000 0.886 97 Q CB 0.636 29.366 28.738 -0.013 0.000 1.243 97 Q HN 0.584 nan 8.270 nan 0.000 0.415 98 L N 5.102 126.322 121.223 -0.004 0.000 2.325 98 L HA 0.289 4.629 4.340 -0.000 0.000 0.284 98 L C 1.105 177.977 176.870 0.003 0.000 1.089 98 L CA 0.259 55.099 54.840 -0.001 0.000 0.836 98 L CB -0.521 41.538 42.059 -0.000 0.000 1.184 98 L HN 1.096 nan 8.230 nan 0.000 0.444 99 G N 3.219 112.021 108.800 0.003 0.000 2.566 99 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 99 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 99 G C 0.671 175.574 174.900 0.006 0.000 1.225 99 G CA 0.252 45.355 45.100 0.005 0.000 0.966 99 G HN 0.546 nan 8.290 nan 0.000 0.560 100 S N 1.257 116.964 115.700 0.011 0.000 2.524 100 S HA 0.439 4.909 4.470 -0.000 0.000 0.216 100 S C 1.434 176.041 174.600 0.012 0.000 0.987 100 S CA 1.509 59.714 58.200 0.007 0.000 0.909 100 S CB -0.413 62.791 63.200 0.006 0.000 0.781 100 S HN 2.474 nan 8.310 nan 0.000 0.521 101 G N 0.890 109.708 108.800 0.030 0.000 2.796 101 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 101 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 101 G C -0.818 174.145 174.900 0.105 0.000 1.381 101 G CA -0.244 44.888 45.100 0.054 0.000 0.867 101 G HN 0.429 nan 8.290 nan 0.000 0.552 102 Y N 0.321 120.611 120.300 -0.015 0.000 2.446 102 Y HA 0.711 5.261 4.550 -0.000 0.000 0.345 102 Y C 0.030 175.921 175.900 -0.015 0.000 0.984 102 Y CA -0.130 57.962 58.100 -0.014 0.000 1.058 102 Y CB 1.863 40.315 38.460 -0.013 0.000 1.220 102 Y HN 1.666 nan 8.280 nan 0.000 0.455 103 A N 4.295 126.560 122.820 -0.924 0.000 2.408 103 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 103 A C -1.002 176.032 177.584 -0.917 0.000 1.040 103 A CA -0.359 51.247 52.037 -0.719 0.000 0.707 103 A CB 0.517 19.326 19.000 -0.318 0.000 1.235 103 A HN 1.297 nan 8.150 nan 0.000 0.418 104 A N 1.668 124.102 122.820 -0.644 0.000 2.483 104 A HA 0.546 4.866 4.320 -0.000 0.000 0.238 104 A C 1.166 178.643 177.584 -0.178 0.000 1.070 104 A CA 0.515 52.379 52.037 -0.288 0.000 0.770 104 A CB -0.204 18.779 19.000 -0.028 0.000 1.008 104 A HN 2.205 nan 8.150 nan 0.000 0.497 105 G N 0.000 108.745 108.800 -0.091 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 105 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925