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 3f6w_1_E DATA FIRST_RESID 0 DATA SEQUENCE ATKTIHNARY QALLDLLLEA RSAAGITQKE LAARLGRPQS FVSKTENAER DATA SEQUENCE RLDVIEFXDF CRGIGTDPYA LLSKLEAXTP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.006 0.000 1.274 0 A CA 0.000 52.037 52.037 0.000 0.000 0.836 0 A CB 0.000 19.001 19.000 0.001 0.000 0.831 1 T N 0.499 115.053 114.554 0.001 0.000 2.802 1 T HA -0.206 4.152 4.350 0.014 0.000 0.269 1 T C 2.007 176.724 174.700 0.028 0.000 1.062 1 T CA 3.530 65.634 62.100 0.007 0.000 1.133 1 T CB -0.591 68.270 68.868 -0.013 0.000 0.852 1 T HN 0.935 nan 8.240 nan 0.000 0.485 2 K N 0.520 120.930 120.400 0.015 0.000 2.025 2 K HA -0.042 4.287 4.320 0.014 0.000 0.207 2 K C 2.509 179.165 176.600 0.093 0.000 1.049 2 K CA 2.030 58.345 56.287 0.048 0.000 0.933 2 K CB -1.729 30.777 32.500 0.010 0.000 0.714 2 K HN 0.614 nan 8.250 nan 0.000 0.438 3 T N 1.336 115.917 114.554 0.046 0.000 2.597 3 T HA -0.152 4.207 4.350 0.014 0.000 0.267 3 T C 2.028 176.748 174.700 0.033 0.000 1.053 3 T CA 1.830 63.949 62.100 0.032 0.000 1.165 3 T CB -0.396 68.481 68.868 0.016 0.000 0.863 3 T HN 0.456 nan 8.240 nan 0.000 0.427 4 I N 0.420 121.013 120.570 0.039 0.000 2.226 4 I HA -0.209 3.970 4.170 0.014 0.000 0.245 4 I C 2.579 178.721 176.117 0.042 0.000 1.100 4 I CA 1.495 62.813 61.300 0.031 0.000 1.374 4 I CB -0.706 37.311 38.000 0.028 0.000 1.057 4 I HN 0.449 nan 8.210 nan 0.000 0.413 5 H N 2.351 121.410 119.070 -0.020 0.000 2.321 5 H HA -0.232 4.319 4.556 -0.009 0.000 0.295 5 H C 1.595 176.913 175.328 -0.017 0.000 1.102 5 H CA 2.311 58.342 56.048 -0.028 0.000 1.266 5 H CB -0.084 29.648 29.762 -0.050 0.000 1.363 5 H HN 0.324 nan 8.280 nan 0.000 0.492 6 N N 0.620 119.218 118.700 -0.169 0.000 2.520 6 N HA -0.053 4.696 4.740 0.014 0.000 0.185 6 N C 1.658 177.115 175.510 -0.089 0.000 1.068 6 N CA 0.901 53.835 53.050 -0.194 0.000 0.911 6 N CB -0.210 38.243 38.487 -0.056 0.000 0.961 6 N HN 0.479 nan 8.380 nan 0.000 0.446 7 A N 1.182 123.965 122.820 -0.062 0.000 1.881 7 A HA 0.088 4.416 4.320 0.014 0.000 0.210 7 A C 2.070 179.634 177.584 -0.033 0.000 1.239 7 A CA 0.326 52.345 52.037 -0.031 0.000 0.629 7 A CB -0.230 18.758 19.000 -0.019 0.000 0.906 7 A HN 0.098 nan 8.150 nan 0.000 0.460 8 R N -1.606 118.871 120.500 -0.037 0.000 2.170 8 R HA -0.198 4.150 4.340 0.014 0.000 0.242 8 R C 1.948 178.216 176.300 -0.053 0.000 1.145 8 R CA 1.736 57.811 56.100 -0.042 0.000 0.984 8 R CB -0.542 29.739 30.300 -0.033 0.000 0.869 8 R HN 0.686 nan 8.270 nan 0.000 0.455 9 Y N 1.475 121.657 120.300 -0.197 0.000 2.263 9 Y HA -0.167 4.355 4.550 -0.046 0.000 0.292 9 Y C 2.340 178.144 175.900 -0.159 0.000 1.130 9 Y CA 1.339 59.309 58.100 -0.216 0.000 1.179 9 Y CB 0.081 38.360 38.460 -0.301 0.000 0.998 9 Y HN -0.032 nan 8.280 nan 0.000 0.532 10 Q N 0.127 119.876 119.800 -0.086 0.000 2.050 10 Q HA -0.161 4.187 4.340 0.014 0.000 0.202 10 Q C 2.569 178.480 176.000 -0.148 0.000 0.980 10 Q CA 1.471 57.199 55.803 -0.126 0.000 0.840 10 Q CB -0.833 27.876 28.738 -0.049 0.000 0.898 10 Q HN 0.590 nan 8.270 nan 0.000 0.424 11 A N 0.957 123.712 122.820 -0.109 0.000 1.986 11 A HA -0.196 4.133 4.320 0.014 0.000 0.220 11 A C 2.110 179.619 177.584 -0.125 0.000 1.171 11 A CA 1.470 53.452 52.037 -0.092 0.000 0.640 11 A CB -0.661 18.299 19.000 -0.066 0.000 0.811 11 A HN 0.395 nan 8.150 nan 0.000 0.451 12 L N -1.012 120.089 121.223 -0.203 0.000 2.084 12 L HA 0.050 4.398 4.340 0.014 0.000 0.202 12 L C 2.242 178.932 176.870 -0.299 0.000 1.074 12 L CA 1.005 55.696 54.840 -0.248 0.000 0.757 12 L CB -0.223 41.614 42.059 -0.370 0.000 0.918 12 L HN 0.341 nan 8.230 nan 0.000 0.444 13 L N 0.111 121.052 121.223 -0.471 0.000 2.349 13 L HA -0.227 4.121 4.340 0.014 0.000 0.220 13 L C 1.646 178.389 176.870 -0.211 0.000 1.130 13 L CA 1.043 55.639 54.840 -0.406 0.000 0.791 13 L CB -0.625 41.183 42.059 -0.418 0.000 0.918 13 L HN 0.446 nan 8.230 nan 0.000 0.444 14 D N -0.772 119.534 120.400 -0.157 0.000 2.269 14 D HA -0.024 4.625 4.640 0.014 0.000 0.220 14 D C 2.360 178.626 176.300 -0.057 0.000 0.962 14 D CA 0.468 54.415 54.000 -0.087 0.000 0.884 14 D CB -0.042 40.716 40.800 -0.069 0.000 1.023 14 D HN 0.117 nan 8.370 nan 0.000 0.484 15 L N 0.604 121.793 121.223 -0.056 0.000 2.013 15 L HA -0.179 4.169 4.340 0.014 0.000 0.212 15 L C 2.470 179.339 176.870 -0.000 0.000 1.073 15 L CA 0.984 55.812 54.840 -0.019 0.000 0.753 15 L CB -0.497 41.558 42.059 -0.007 0.000 0.890 15 L HN 0.080 nan 8.230 nan 0.000 0.432 16 L N -0.798 120.418 121.223 -0.011 0.000 2.012 16 L HA -0.280 4.069 4.340 0.014 0.000 0.210 16 L C 2.614 179.513 176.870 0.048 0.000 1.073 16 L CA 0.948 55.801 54.840 0.022 0.000 0.748 16 L CB -0.529 41.493 42.059 -0.063 0.000 0.891 16 L HN 0.257 nan 8.230 nan 0.000 0.431 17 L N 0.678 121.905 121.223 0.007 0.000 2.079 17 L HA -0.233 4.116 4.340 0.014 0.000 0.210 17 L C 2.748 179.634 176.870 0.027 0.000 1.081 17 L CA 2.556 57.410 54.840 0.023 0.000 0.752 17 L CB -0.802 41.252 42.059 -0.008 0.000 0.896 17 L HN 0.341 nan 8.230 nan 0.000 0.433 18 E N -1.109 119.100 120.200 0.015 0.000 2.371 18 E HA 0.186 4.544 4.350 0.014 0.000 0.194 18 E C 2.092 178.706 176.600 0.023 0.000 1.012 18 E CA 0.866 57.275 56.400 0.015 0.000 0.860 18 E CB -0.743 nan 29.700 nan 0.000 0.811 18 E HN 0.685 nan 8.360 nan 0.000 0.502 19 A N 0.693 123.534 122.820 0.034 0.000 1.930 19 A HA -0.005 4.323 4.320 0.014 0.000 0.215 19 A C 2.279 179.886 177.584 0.039 0.000 1.176 19 A CA 1.576 53.636 52.037 0.039 0.000 0.632 19 A CB -0.215 18.817 19.000 0.052 0.000 0.819 19 A HN 0.396 nan 8.150 nan 0.000 0.445 20 R N -0.597 119.935 120.500 0.054 0.000 2.062 20 R HA -0.066 4.283 4.340 0.014 0.000 0.229 20 R C 2.372 178.687 176.300 0.024 0.000 1.128 20 R CA 1.595 57.720 56.100 0.041 0.000 0.960 20 R CB -0.456 29.884 30.300 0.066 0.000 0.855 20 R HN 0.420 nan 8.270 nan 0.000 0.432 21 S N -0.269 115.446 115.700 0.026 0.000 2.420 21 S HA -0.141 4.338 4.470 0.014 0.000 0.237 21 S C 1.752 176.359 174.600 0.012 0.000 1.023 21 S CA 1.304 59.514 58.200 0.017 0.000 0.991 21 S CB -0.147 63.062 63.200 0.015 0.000 0.792 21 S HN 0.552 nan 8.310 nan 0.000 0.488 22 A N 0.487 123.314 122.820 0.013 0.000 1.975 22 A HA 0.517 4.845 4.320 0.014 0.000 0.215 22 A C 2.272 179.860 177.584 0.007 0.000 1.170 22 A CA 1.083 53.126 52.037 0.010 0.000 0.656 22 A CB -0.934 18.073 19.000 0.012 0.000 0.821 22 A HN 0.669 nan 8.150 nan 0.000 0.449 23 A N -1.314 121.510 122.820 0.007 0.000 2.172 23 A HA 0.337 4.665 4.320 0.014 0.000 0.216 23 A C 1.995 179.578 177.584 -0.003 0.000 1.154 23 A CA 1.420 53.457 52.037 0.000 0.000 0.701 23 A CB -1.059 17.939 19.000 -0.004 0.000 0.789 23 A HN 1.812 nan 8.150 nan 0.000 0.465 24 G N -0.560 108.240 108.800 0.000 0.000 2.189 24 G HA2 -0.306 3.663 3.960 0.014 0.000 0.267 24 G HA3 -0.306 3.663 3.960 0.014 0.000 0.267 24 G C 0.362 175.260 174.900 -0.004 0.000 0.975 24 G CA 0.602 45.701 45.100 -0.001 0.000 0.644 24 G HN 1.403 nan 8.290 nan 0.000 0.537 25 I N -0.533 120.033 120.570 -0.007 0.000 2.677 25 I HA 0.813 4.992 4.170 0.014 0.000 0.305 25 I C 0.788 176.900 176.117 -0.010 0.000 0.988 25 I CA -0.281 61.011 61.300 -0.014 0.000 1.260 25 I CB 1.460 39.445 38.000 -0.026 0.000 1.410 25 I HN 0.205 nan 8.210 nan 0.000 0.523 26 T N 1.090 115.637 114.554 -0.012 0.000 2.880 26 T HA 0.327 4.686 4.350 0.014 0.000 0.279 26 T C 0.726 175.420 174.700 -0.010 0.000 0.990 26 T CA -0.461 61.636 62.100 -0.005 0.000 0.938 26 T CB 1.318 70.184 68.868 -0.003 0.000 1.206 26 T HN 0.771 nan 8.240 nan 0.000 0.573 27 Q N -0.100 119.701 119.800 0.002 0.000 2.020 27 Q HA -0.059 4.290 4.340 0.014 0.000 0.198 27 Q C 2.387 178.385 176.000 -0.003 0.000 0.974 27 Q CA 1.167 56.974 55.803 0.006 0.000 0.829 27 Q CB -0.252 28.502 28.738 0.027 0.000 0.894 27 Q HN 0.727 nan 8.270 nan 0.000 0.433 28 K N 1.242 121.644 120.400 0.002 0.000 2.074 28 K HA -0.248 4.080 4.320 0.014 0.000 0.209 28 K C 1.785 178.377 176.600 -0.014 0.000 1.048 28 K CA 1.714 58.001 56.287 -0.000 0.000 0.926 28 K CB 0.073 32.573 32.500 0.001 0.000 0.713 28 K HN 0.191 nan 8.250 nan 0.000 0.444 29 E N 0.256 120.443 120.200 -0.021 0.000 2.031 29 E HA -0.205 4.153 4.350 0.014 0.000 0.193 29 E C 1.983 178.551 176.600 -0.052 0.000 0.994 29 E CA 1.111 57.492 56.400 -0.032 0.000 0.800 29 E CB -0.152 29.530 29.700 -0.030 0.000 0.752 29 E HN 0.176 nan 8.360 nan 0.000 0.447 30 L N 1.338 122.518 121.223 -0.071 0.000 1.990 30 L HA -0.199 4.149 4.340 0.014 0.000 0.213 30 L C 2.220 179.021 176.870 -0.116 0.000 1.072 30 L CA 2.268 57.030 54.840 -0.129 0.000 0.755 30 L CB -1.110 40.834 42.059 -0.191 0.000 0.889 30 L HN 0.078 nan 8.230 nan 0.000 0.432 31 A N -0.415 122.369 122.820 -0.059 0.000 1.873 31 A HA -0.236 4.092 4.320 0.014 0.000 0.218 31 A C 2.475 180.035 177.584 -0.041 0.000 1.193 31 A CA 2.700 54.728 52.037 -0.015 0.000 0.629 31 A CB -1.378 17.639 19.000 0.028 0.000 0.826 31 A HN 0.639 nan 8.150 nan 0.000 0.447 32 A N -0.350 122.447 122.820 -0.038 0.000 1.902 32 A HA -0.189 4.139 4.320 0.014 0.000 0.217 32 A C 2.199 179.751 177.584 -0.054 0.000 1.181 32 A CA 1.725 53.738 52.037 -0.040 0.000 0.623 32 A CB -0.489 18.492 19.000 -0.030 0.000 0.818 32 A HN 0.583 nan 8.150 nan 0.000 0.443 33 R N -0.489 119.973 120.500 -0.064 0.000 2.120 33 R HA -0.015 4.334 4.340 0.014 0.000 0.234 33 R C 1.830 178.080 176.300 -0.082 0.000 1.123 33 R CA 1.402 57.460 56.100 -0.070 0.000 0.975 33 R CB -0.428 29.824 30.300 -0.080 0.000 0.866 33 R HN 0.513 nan 8.270 nan 0.000 0.446 34 L N -1.033 120.130 121.223 -0.100 0.000 2.270 34 L HA 0.161 4.510 4.340 0.014 0.000 0.210 34 L C 1.052 177.846 176.870 -0.126 0.000 1.104 34 L CA 0.568 55.337 54.840 -0.118 0.000 0.804 34 L CB -0.070 41.908 42.059 -0.134 0.000 0.937 34 L HN 0.487 nan 8.230 nan 0.000 0.450 35 G N 1.537 110.274 108.800 -0.104 0.000 2.248 35 G HA2 -0.224 3.745 3.960 0.014 0.000 0.252 35 G HA3 -0.224 3.745 3.960 0.014 0.000 0.252 35 G C 0.052 174.879 174.900 -0.122 0.000 1.085 35 G CA 0.269 45.312 45.100 -0.095 0.000 0.845 35 G HN 0.509 nan 8.290 nan 0.000 0.494 36 R N -2.093 118.332 120.500 -0.125 0.000 2.752 36 R HA 0.713 5.062 4.340 0.014 0.000 0.271 36 R C -3.003 173.278 176.300 -0.031 0.000 1.026 36 R CA -1.925 54.095 56.100 -0.134 0.000 0.901 36 R CB 0.329 30.422 30.300 -0.345 0.000 1.243 36 R HN 0.004 nan 8.270 nan 0.000 0.463 37 P HA -0.069 nan 4.420 nan 0.000 0.275 37 P C 0.215 177.581 177.300 0.110 0.000 1.262 37 P CA 0.462 63.601 63.100 0.066 0.000 0.834 37 P CB 0.287 32.041 31.700 0.090 0.000 1.098 38 Q N -0.757 119.099 119.800 0.093 0.000 2.282 38 Q HA 0.097 4.446 4.340 0.014 0.000 0.206 38 Q C 1.629 177.690 176.000 0.102 0.000 0.878 38 Q CA 0.891 56.749 55.803 0.093 0.000 0.944 38 Q CB -0.909 nan 28.738 nan 0.000 1.100 38 Q HN 0.538 nan 8.270 nan 0.000 0.509 39 S N -1.840 113.933 115.700 0.122 0.000 2.483 39 S HA 0.074 4.552 4.470 0.014 0.000 0.221 39 S C 1.703 176.386 174.600 0.138 0.000 1.030 39 S CA 0.651 58.914 58.200 0.105 0.000 0.925 39 S CB -0.492 62.761 63.200 0.088 0.000 0.795 39 S HN 0.667 nan 8.310 nan 0.000 0.511 40 F N 3.016 122.999 119.950 0.055 0.000 2.146 40 F HA 0.028 4.555 4.527 -0.001 0.000 0.298 40 F C 1.883 177.754 175.800 0.118 0.000 1.096 40 F CA 1.374 59.420 58.000 0.077 0.000 1.275 40 F CB -0.322 38.721 39.000 0.071 0.000 1.008 40 F HN 0.079 nan 8.300 nan 0.000 0.480 41 V N 0.517 120.501 119.914 0.117 0.000 2.302 41 V HA -0.221 3.907 4.120 0.014 0.000 0.243 41 V C 2.700 178.809 176.094 0.024 0.000 1.036 41 V CA 1.804 64.145 62.300 0.068 0.000 1.020 41 V CB -1.053 30.884 31.823 0.190 0.000 0.657 41 V HN 0.553 nan 8.190 nan 0.000 0.453 42 S N 1.344 117.070 115.700 0.044 0.000 2.368 42 S HA -0.227 4.252 4.470 0.014 0.000 0.225 42 S C 2.195 176.793 174.600 -0.004 0.000 1.030 42 S CA 1.886 60.102 58.200 0.027 0.000 0.999 42 S CB -0.741 62.480 63.200 0.035 0.000 0.844 42 S HN 0.588 nan 8.310 nan 0.000 0.459 43 K N 1.147 121.539 120.400 -0.014 0.000 2.152 43 K HA -0.040 4.289 4.320 0.014 0.000 0.206 43 K C 2.252 178.815 176.600 -0.062 0.000 1.048 43 K CA 2.022 58.293 56.287 -0.026 0.000 0.933 43 K CB -1.950 nan 32.500 nan 0.000 0.721 43 K HN 0.580 nan 8.250 nan 0.000 0.447 44 T N 0.627 115.101 114.554 -0.132 0.000 2.698 44 T HA -0.087 4.271 4.350 0.014 0.000 0.260 44 T C 1.840 176.484 174.700 -0.092 0.000 1.044 44 T CA 1.323 63.328 62.100 -0.159 0.000 1.149 44 T CB -0.186 68.487 68.868 -0.324 0.000 0.864 44 T HN 0.672 nan 8.240 nan 0.000 0.419 45 E N 1.604 121.760 120.200 -0.074 0.000 2.160 45 E HA -0.156 4.203 4.350 0.014 0.000 0.195 45 E C 1.223 177.801 176.600 -0.037 0.000 0.991 45 E CA 1.246 57.610 56.400 -0.060 0.000 0.810 45 E CB -0.190 29.507 29.700 -0.004 0.000 0.742 45 E HN 0.589 nan 8.360 nan 0.000 0.466 46 N N -0.422 118.268 118.700 -0.018 0.000 2.279 46 N HA 0.234 4.983 4.740 0.014 0.000 0.226 46 N C 0.287 175.801 175.510 0.007 0.000 1.126 46 N CA 0.551 53.598 53.050 -0.005 0.000 0.846 46 N CB 0.764 39.249 38.487 -0.002 0.000 1.050 46 N HN 0.065 nan 8.380 nan 0.000 0.502 47 A N -1.861 120.974 122.820 0.024 0.000 2.799 47 A HA -0.324 4.005 4.320 0.014 0.000 0.274 47 A C 1.697 179.286 177.584 0.009 0.000 1.393 47 A CA 1.881 53.949 52.037 0.051 0.000 0.909 47 A CB -2.376 16.665 19.000 0.068 0.000 1.012 47 A HN 0.694 nan 8.150 nan 0.000 0.653 48 E N -0.717 119.483 120.200 -0.001 0.000 2.299 48 E HA 0.164 4.523 4.350 0.014 0.000 0.193 48 E C 1.108 177.702 176.600 -0.011 0.000 0.998 48 E CA 1.331 57.728 56.400 -0.006 0.000 0.851 48 E CB 0.000 nan 29.700 nan 0.000 0.795 48 E HN 0.962 nan 8.360 nan 0.000 0.492 49 R N -0.456 120.033 120.500 -0.018 0.000 2.621 49 R HA 0.537 4.886 4.340 0.014 0.000 0.292 49 R C -0.911 175.371 176.300 -0.029 0.000 0.969 49 R CA -0.765 55.321 56.100 -0.024 0.000 0.887 49 R CB 1.663 31.942 30.300 -0.036 0.000 1.180 49 R HN 0.198 nan 8.270 nan 0.000 0.450 50 R N 4.024 124.505 120.500 -0.033 0.000 2.349 50 R HA 0.337 4.686 4.340 0.014 0.000 0.299 50 R C -0.649 175.655 176.300 0.006 0.000 1.027 50 R CA -0.388 55.676 56.100 -0.060 0.000 0.958 50 R CB 0.821 31.061 30.300 -0.100 0.000 1.047 50 R HN 0.522 nan 8.270 nan 0.000 0.468 51 L N 4.219 125.481 121.223 0.065 0.000 2.312 51 L HA 0.253 4.602 4.340 0.014 0.000 0.281 51 L C -0.142 176.802 176.870 0.124 0.000 1.070 51 L CA -0.525 54.392 54.840 0.128 0.000 0.805 51 L CB 1.425 43.592 42.059 0.180 0.000 1.174 51 L HN 0.807 nan 8.230 nan 0.000 0.434 52 D N 1.361 121.848 120.400 0.144 0.000 2.437 52 D HA 0.141 4.789 4.640 0.014 0.000 0.259 52 D C 0.809 177.204 176.300 0.158 0.000 1.118 52 D CA -0.723 53.347 54.000 0.116 0.000 1.017 52 D CB 1.345 42.204 40.800 0.098 0.000 1.120 52 D HN 0.187 nan 8.370 nan 0.000 0.541 53 V N 0.505 120.489 119.914 0.116 0.000 2.343 53 V HA -0.200 3.928 4.120 0.014 0.000 0.247 53 V C 1.673 177.893 176.094 0.210 0.000 1.051 53 V CA 1.454 63.838 62.300 0.140 0.000 1.036 53 V CB -0.717 31.147 31.823 0.068 0.000 0.654 53 V HN 0.590 nan 8.190 nan 0.000 0.451 54 I N 0.619 121.282 120.570 0.154 0.000 2.179 54 I HA -0.179 4.000 4.170 0.014 0.000 0.242 54 I C 2.636 178.857 176.117 0.173 0.000 1.088 54 I CA 1.937 63.320 61.300 0.139 0.000 1.357 54 I CB -1.698 36.362 38.000 0.100 0.000 1.051 54 I HN 0.477 nan 8.210 nan 0.000 0.409 55 E N 0.157 120.486 120.200 0.216 0.000 2.058 55 E HA -0.217 4.142 4.350 0.014 0.000 0.194 55 E C 1.096 177.897 176.600 0.335 0.000 0.997 55 E CA 0.749 57.328 56.400 0.299 0.000 0.801 55 E CB -0.317 29.613 29.700 0.383 0.000 0.746 55 E HN 0.324 nan 8.360 nan 0.000 0.450 59 F N 2.069 121.997 119.950 -0.037 0.000 2.091 59 F HA -0.259 4.283 4.527 0.025 0.000 0.299 59 F C 2.325 178.042 175.800 -0.139 0.000 1.103 59 F CA 1.981 59.960 58.000 -0.034 0.000 1.228 59 F CB 0.081 39.075 39.000 -0.011 0.000 0.984 59 F HN 0.109 nan 8.300 nan 0.000 0.477 60 C N 0.151 119.433 119.300 -0.030 0.000 2.398 60 C HA -0.216 4.253 4.460 0.014 0.000 0.276 60 C C 2.730 177.678 174.990 -0.071 0.000 1.222 60 C CA 1.154 60.095 59.018 -0.129 0.000 1.746 60 C CB -1.158 26.369 27.740 -0.355 0.000 2.039 60 C HN 0.392 nan 8.230 nan 0.000 0.470 61 R N 0.847 121.306 120.500 -0.068 0.000 2.092 61 R HA 0.001 4.350 4.340 0.014 0.000 0.231 61 R C 2.263 178.525 176.300 -0.064 0.000 1.119 61 R CA 1.381 57.453 56.100 -0.046 0.000 0.970 61 R CB -1.304 28.979 30.300 -0.029 0.000 0.864 61 R HN 0.573 nan 8.270 nan 0.000 0.440 62 G N -0.578 108.160 108.800 -0.103 0.000 2.653 62 G HA2 -0.098 3.870 3.960 0.014 0.000 0.212 62 G HA3 -0.098 3.870 3.960 0.014 0.000 0.212 62 G C 1.116 175.929 174.900 -0.145 0.000 1.138 62 G CA 0.441 45.455 45.100 -0.144 0.000 0.782 62 G HN 0.307 nan 8.290 nan 0.000 0.535 63 I N -1.561 118.948 120.570 -0.102 0.000 4.124 63 I HA 0.246 4.424 4.170 0.014 0.000 0.311 63 I C 1.811 177.908 176.117 -0.034 0.000 1.259 63 I CA 0.561 61.823 61.300 -0.064 0.000 1.315 63 I CB 0.634 38.620 38.000 -0.024 0.000 1.223 63 I HN 0.212 nan 8.210 nan 0.000 0.441 64 G N 2.125 110.907 108.800 -0.029 0.000 2.134 64 G HA2 -0.215 3.754 3.960 0.014 0.000 0.209 64 G HA3 -0.215 3.754 3.960 0.014 0.000 0.209 64 G C 0.332 175.231 174.900 -0.001 0.000 0.993 64 G CA 0.295 45.386 45.100 -0.014 0.000 0.669 64 G HN 0.331 nan 8.290 nan 0.000 0.519 65 T N 0.074 114.628 114.554 -0.001 0.000 2.829 65 T HA 0.489 4.847 4.350 0.014 0.000 0.282 65 T C -0.225 174.486 174.700 0.018 0.000 0.990 65 T CA -0.056 62.051 62.100 0.012 0.000 1.028 65 T CB 1.385 70.264 68.868 0.017 0.000 0.951 65 T HN 0.171 nan 8.240 nan 0.000 0.460 66 D N 4.940 125.369 120.400 0.048 0.000 2.401 66 D HA 0.193 4.842 4.640 0.014 0.000 0.254 66 D C -1.529 174.840 176.300 0.115 0.000 1.192 66 D CA -1.974 52.084 54.000 0.096 0.000 0.885 66 D CB 1.806 42.669 40.800 0.105 0.000 1.147 66 D HN 0.321 nan 8.370 nan 0.000 0.478 67 P HA -0.069 nan 4.420 nan 0.000 0.218 67 P C 0.884 178.256 177.300 0.120 0.000 1.152 67 P CA 0.979 64.107 63.100 0.048 0.000 0.826 67 P CB 0.022 31.658 31.700 -0.108 0.000 0.790 68 Y N -0.251 120.115 120.300 0.110 0.000 2.395 68 Y HA 0.048 4.628 4.550 0.050 0.000 0.293 68 Y C 2.583 178.530 175.900 0.078 0.000 1.123 68 Y CA 0.734 58.893 58.100 0.097 0.000 1.227 68 Y CB -0.969 37.530 38.460 0.066 0.000 1.012 68 Y HN -0.075 nan 8.280 nan 0.000 0.552 69 A N 0.040 122.994 122.820 0.223 0.000 1.874 69 A HA -0.102 4.226 4.320 0.014 0.000 0.214 69 A C 2.133 179.783 177.584 0.111 0.000 1.189 69 A CA 1.016 53.135 52.037 0.136 0.000 0.615 69 A CB -0.931 18.131 19.000 0.104 0.000 0.830 69 A HN 0.492 nan 8.150 nan 0.000 0.443 70 L N -0.462 120.836 121.223 0.126 0.000 2.083 70 L HA -0.112 4.236 4.340 0.014 0.000 0.209 70 L C 2.358 179.295 176.870 0.112 0.000 1.083 70 L CA 1.109 56.023 54.840 0.123 0.000 0.752 70 L CB -0.172 41.987 42.059 0.167 0.000 0.899 70 L HN 0.407 nan 8.230 nan 0.000 0.433 71 L N -1.365 119.932 121.223 0.123 0.000 2.027 71 L HA -0.189 4.159 4.340 0.014 0.000 0.206 71 L C 2.635 179.520 176.870 0.025 0.000 1.074 71 L CA 1.300 56.161 54.840 0.035 0.000 0.745 71 L CB -0.499 41.561 42.059 0.002 0.000 0.898 71 L HN 0.195 nan 8.230 nan 0.000 0.433 72 S N -0.294 115.441 115.700 0.057 0.000 2.370 72 S HA -0.263 4.215 4.470 0.014 0.000 0.226 72 S C 1.935 176.554 174.600 0.032 0.000 1.033 72 S CA 1.621 59.850 58.200 0.049 0.000 1.011 72 S CB -0.210 63.031 63.200 0.069 0.000 0.852 72 S HN 0.306 nan 8.310 nan 0.000 0.457 73 K N 0.702 121.124 120.400 0.037 0.000 2.032 73 K HA -0.133 4.196 4.320 0.014 0.000 0.209 73 K C 2.166 178.771 176.600 0.008 0.000 1.048 73 K CA 1.388 57.689 56.287 0.024 0.000 0.927 73 K CB -0.289 32.229 32.500 0.029 0.000 0.712 73 K HN 0.279 nan 8.250 nan 0.000 0.441 74 L N 1.507 122.730 121.223 -0.000 0.000 2.093 74 L HA -0.076 4.273 4.340 0.014 0.000 0.208 74 L C 2.048 178.906 176.870 -0.021 0.000 1.085 74 L CA 1.789 56.616 54.840 -0.022 0.000 0.755 74 L CB -0.401 41.628 42.059 -0.049 0.000 0.904 74 L HN 0.266 nan 8.230 nan 0.000 0.435 75 E N -0.028 120.163 120.200 -0.014 0.000 2.208 75 E HA 0.009 4.368 4.350 0.014 0.000 0.193 75 E C 1.145 177.744 176.600 -0.002 0.000 0.988 75 E CA 0.463 56.857 56.400 -0.010 0.000 0.828 75 E CB 0.016 29.713 29.700 -0.006 0.000 0.763 75 E HN 0.623 nan 8.360 nan 0.000 0.478 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.102 63.100 0.004 0.000 0.800 79 P CB 0.000 31.702 31.700 0.003 0.000 0.726