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 1m4b_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSTKKTQLQL EHLLLDLQMI LNGINNYKNP KLTRMLTFCF YMPKKATELK DATA SEQUENCE HLQcLEEELK PLEEVLNLAX XXXXXXXXRD LISNINVIVL ELKGXXXXFM DATA SEQUENCE cEYADETATI VEFLNRWITF CQSIISTLT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.602 174.600 0.003 0.000 1.055 5 S CA 0.000 58.202 58.200 0.003 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 S N 0.470 116.171 115.700 0.002 0.000 2.427 6 S HA 0.120 4.591 4.470 0.002 0.000 0.224 6 S C 1.711 176.312 174.600 0.002 0.000 1.047 6 S CA 1.843 60.044 58.200 0.002 0.000 0.953 6 S CB -0.523 62.677 63.200 -0.000 0.000 0.824 6 S HN 0.571 nan 8.310 nan 0.000 0.502 7 T N 1.753 116.307 114.554 -0.000 0.000 2.821 7 T HA -0.036 4.315 4.350 0.002 0.000 0.267 7 T C 1.811 176.512 174.700 0.002 0.000 1.046 7 T CA 1.663 63.761 62.100 -0.002 0.000 1.139 7 T CB -0.243 68.622 68.868 -0.005 0.000 0.871 7 T HN 0.383 nan 8.240 nan 0.000 0.454 8 K N 1.851 122.253 120.400 0.004 0.000 2.026 8 K HA -0.023 4.299 4.320 0.002 0.000 0.208 8 K C 2.159 178.768 176.600 0.015 0.000 1.048 8 K CA 1.611 57.902 56.287 0.008 0.000 0.929 8 K CB -0.270 32.234 32.500 0.008 0.000 0.713 8 K HN 0.216 nan 8.250 nan 0.000 0.439 9 K N -0.480 119.928 120.400 0.015 0.000 2.032 9 K HA -0.139 4.183 4.320 0.002 0.000 0.209 9 K C 1.769 178.383 176.600 0.024 0.000 1.048 9 K CA 2.010 58.308 56.287 0.019 0.000 0.927 9 K CB -0.348 32.159 32.500 0.012 0.000 0.712 9 K HN 0.224 nan 8.250 nan 0.000 0.441 10 T N 1.009 115.573 114.554 0.016 0.000 2.746 10 T HA -0.199 4.153 4.350 0.002 0.000 0.267 10 T C 1.792 176.505 174.700 0.023 0.000 1.039 10 T CA 1.533 63.643 62.100 0.017 0.000 1.142 10 T CB -0.146 68.727 68.868 0.008 0.000 0.866 10 T HN 0.411 nan 8.240 nan 0.000 0.444 11 Q N 0.251 120.061 119.800 0.017 0.000 2.084 11 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 11 Q C 2.275 178.296 176.000 0.034 0.000 0.978 11 Q CA 1.140 56.952 55.803 0.015 0.000 0.844 11 Q CB -0.228 28.513 28.738 0.006 0.000 0.898 11 Q HN 0.496 nan 8.270 nan 0.000 0.426 12 L N 0.232 121.486 121.223 0.051 0.000 2.093 12 L HA -0.202 4.140 4.340 0.002 0.000 0.208 12 L C 2.571 179.535 176.870 0.157 0.000 1.085 12 L CA 1.185 56.083 54.840 0.098 0.000 0.755 12 L CB -0.381 41.742 42.059 0.107 0.000 0.904 12 L HN 0.301 nan 8.230 nan 0.000 0.435 13 Q N -0.083 119.778 119.800 0.102 0.000 2.124 13 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 13 Q C 2.348 178.411 176.000 0.106 0.000 0.977 13 Q CA 1.318 57.175 55.803 0.092 0.000 0.850 13 Q CB -0.116 28.649 28.738 0.046 0.000 0.901 13 Q HN 0.515 nan 8.270 nan 0.000 0.429 14 L N 0.262 121.533 121.223 0.081 0.000 2.109 14 L HA -0.149 4.192 4.340 0.002 0.000 0.207 14 L C 2.160 179.073 176.870 0.073 0.000 1.086 14 L CA 0.979 55.865 54.840 0.076 0.000 0.760 14 L CB -0.224 41.860 42.059 0.042 0.000 0.910 14 L HN 0.202 nan 8.230 nan 0.000 0.437 15 E N -0.793 119.440 120.200 0.055 0.000 2.077 15 E HA -0.231 4.121 4.350 0.002 0.000 0.193 15 E C 2.163 178.758 176.600 -0.009 0.000 0.989 15 E CA 1.010 57.413 56.400 0.006 0.000 0.800 15 E CB -0.042 29.638 29.700 -0.033 0.000 0.746 15 E HN 0.519 nan 8.360 nan 0.000 0.452 16 H N -0.009 119.071 119.070 0.018 0.000 2.357 16 H HA -0.112 4.445 4.556 0.002 0.000 0.301 16 H C 2.310 177.651 175.328 0.022 0.000 1.082 16 H CA 1.080 57.138 56.048 0.017 0.000 1.342 16 H CB -0.047 29.723 29.762 0.013 0.000 1.389 16 H HN 0.123 nan 8.280 nan 0.000 0.511 17 L N 1.047 122.361 121.223 0.152 0.000 1.989 17 L HA -0.162 4.179 4.340 0.002 0.000 0.211 17 L C 2.475 179.395 176.870 0.083 0.000 1.071 17 L CA 1.245 56.145 54.840 0.100 0.000 0.749 17 L CB -0.990 41.127 42.059 0.096 0.000 0.890 17 L HN 0.142 nan 8.230 nan 0.000 0.431 18 L N -0.560 120.711 121.223 0.080 0.000 1.990 18 L HA -0.247 4.095 4.340 0.002 0.000 0.213 18 L C 2.350 179.245 176.870 0.042 0.000 1.072 18 L CA 2.109 56.988 54.840 0.065 0.000 0.755 18 L CB -0.896 41.189 42.059 0.044 0.000 0.889 18 L HN 0.342 nan 8.230 nan 0.000 0.432 19 L N -0.735 120.500 121.223 0.020 0.000 2.083 19 L HA -0.200 4.142 4.340 0.002 0.000 0.209 19 L C 2.309 179.195 176.870 0.026 0.000 1.083 19 L CA 1.263 56.105 54.840 0.004 0.000 0.752 19 L CB -0.931 41.102 42.059 -0.044 0.000 0.899 19 L HN 0.289 nan 8.230 nan 0.000 0.433 20 D N 0.352 120.781 120.400 0.048 0.000 2.104 20 D HA -0.163 4.479 4.640 0.002 0.000 0.194 20 D C 2.389 178.715 176.300 0.043 0.000 0.994 20 D CA 1.268 55.300 54.000 0.052 0.000 0.830 20 D CB -0.232 40.605 40.800 0.062 0.000 0.959 20 D HN 0.250 nan 8.370 nan 0.000 0.452 21 L N 0.341 121.592 121.223 0.047 0.000 2.083 21 L HA -0.179 4.162 4.340 0.002 0.000 0.209 21 L C 2.526 179.422 176.870 0.043 0.000 1.083 21 L CA 1.067 55.936 54.840 0.050 0.000 0.752 21 L CB -0.411 41.685 42.059 0.063 0.000 0.899 21 L HN 0.022 nan 8.230 nan 0.000 0.433 22 Q N -0.461 119.361 119.800 0.037 0.000 2.084 22 Q HA -0.196 4.146 4.340 0.002 0.000 0.202 22 Q C 2.369 178.383 176.000 0.022 0.000 0.978 22 Q CA 1.515 57.334 55.803 0.027 0.000 0.844 22 Q CB -0.131 28.619 28.738 0.020 0.000 0.898 22 Q HN 0.518 nan 8.270 nan 0.000 0.426 23 M N -0.007 119.606 119.600 0.022 0.000 2.149 23 M HA -0.196 4.286 4.480 0.002 0.000 0.261 23 M C 2.090 178.399 176.300 0.016 0.000 1.064 23 M CA 1.386 56.697 55.300 0.017 0.000 1.102 23 M CB -0.310 32.302 32.600 0.019 0.000 1.369 23 M HN 0.251 nan 8.290 nan 0.000 0.408 24 I N -0.106 120.478 120.570 0.023 0.000 2.179 24 I HA -0.291 3.881 4.170 0.002 0.000 0.242 24 I C 2.415 178.542 176.117 0.015 0.000 1.088 24 I CA 0.937 62.249 61.300 0.021 0.000 1.357 24 I CB -0.442 37.578 38.000 0.034 0.000 1.051 24 I HN 0.251 nan 8.210 nan 0.000 0.409 25 L N 1.189 122.425 121.223 0.022 0.000 2.079 25 L HA -0.235 4.106 4.340 0.002 0.000 0.210 25 L C 1.940 178.818 176.870 0.014 0.000 1.081 25 L CA 2.042 56.894 54.840 0.019 0.000 0.752 25 L CB -0.937 41.137 42.059 0.024 0.000 0.896 25 L HN 0.237 nan 8.230 nan 0.000 0.433 26 N N -1.146 117.562 118.700 0.013 0.000 2.142 26 N HA -0.120 4.622 4.740 0.002 0.000 0.186 26 N C 1.704 177.217 175.510 0.004 0.000 1.023 26 N CA 0.878 53.935 53.050 0.011 0.000 0.852 26 N CB -0.397 38.096 38.487 0.011 0.000 0.998 26 N HN 0.506 nan 8.380 nan 0.000 0.424 27 G N 0.729 109.528 108.800 -0.002 0.000 2.484 27 G HA2 -0.113 3.848 3.960 0.002 0.000 0.218 27 G HA3 -0.113 3.848 3.960 0.002 0.000 0.218 27 G C 1.291 176.180 174.900 -0.019 0.000 1.130 27 G CA 0.307 45.399 45.100 -0.014 0.000 0.784 27 G HN 0.128 nan 8.290 nan 0.000 0.543 28 I N 1.202 121.766 120.570 -0.010 0.000 2.584 28 I HA 0.026 4.197 4.170 0.002 0.000 0.255 28 I C 1.632 177.748 176.117 -0.002 0.000 1.145 28 I CA 0.433 61.725 61.300 -0.013 0.000 1.462 28 I CB -0.682 37.311 38.000 -0.013 0.000 1.102 28 I HN 0.065 nan 8.210 nan 0.000 0.433 29 N N 1.093 119.799 118.700 0.009 0.000 2.398 29 N HA -0.038 4.703 4.740 0.002 0.000 0.188 29 N C 0.691 176.227 175.510 0.043 0.000 1.122 29 N CA 0.072 53.138 53.050 0.026 0.000 0.866 29 N CB -0.181 38.323 38.487 0.028 0.000 0.970 29 N HN 0.305 nan 8.380 nan 0.000 0.462 30 N N 1.353 120.064 118.700 0.018 0.000 2.454 30 N HA -0.135 4.607 4.740 0.002 0.000 0.260 30 N C 0.926 176.441 175.510 0.007 0.000 1.218 30 N CA -0.056 52.997 53.050 0.005 0.000 0.904 30 N CB 0.579 39.026 38.487 -0.066 0.000 1.065 30 N HN 0.221 nan 8.380 nan 0.000 0.462 31 Y N 2.851 123.149 120.300 -0.003 0.000 2.639 31 Y HA 0.140 4.692 4.550 0.002 0.000 0.297 31 Y C 1.256 177.154 175.900 -0.004 0.000 1.151 31 Y CA 0.554 58.653 58.100 -0.003 0.000 1.335 31 Y CB 0.090 38.549 38.460 -0.002 0.000 0.994 31 Y HN 0.281 nan 8.280 nan 0.000 0.548 32 K N 0.934 121.050 120.400 -0.473 0.000 2.366 32 K HA -0.051 4.271 4.320 0.002 0.000 0.198 32 K C -0.001 176.509 176.600 -0.150 0.000 1.044 32 K CA 0.293 56.362 56.287 -0.363 0.000 0.973 32 K CB -0.525 31.738 32.500 -0.397 0.000 0.767 32 K HN 0.363 nan 8.250 nan 0.000 0.475 33 N N 2.493 121.133 118.700 -0.100 0.000 2.427 33 N HA -0.001 4.741 4.740 0.002 0.000 0.269 33 N C -2.058 173.433 175.510 -0.031 0.000 1.235 33 N CA -1.193 51.824 53.050 -0.057 0.000 0.934 33 N CB 1.069 39.530 38.487 -0.042 0.000 1.121 33 N HN -0.110 nan 8.380 nan 0.000 0.480 34 P HA 0.144 nan 4.420 nan 0.000 0.255 34 P C -0.190 177.100 177.300 -0.016 0.000 1.248 34 P CA 0.536 63.627 63.100 -0.015 0.000 0.807 34 P CB 0.471 32.161 31.700 -0.017 0.000 1.150 35 K N -0.287 120.096 120.400 -0.028 0.000 2.646 35 K HA 0.222 4.544 4.320 0.002 0.000 0.206 35 K C 0.975 177.548 176.600 -0.045 0.000 1.069 35 K CA -0.420 55.845 56.287 -0.037 0.000 1.067 35 K CB 0.124 32.592 32.500 -0.054 0.000 0.807 35 K HN 0.044 nan 8.250 nan 0.000 0.482 36 L N 1.193 122.401 121.223 -0.026 0.000 2.046 36 L HA -0.106 4.235 4.340 0.002 0.000 0.208 36 L C 1.692 178.555 176.870 -0.013 0.000 1.077 36 L CA 2.104 56.931 54.840 -0.021 0.000 0.747 36 L CB -0.695 41.362 42.059 -0.002 0.000 0.896 36 L HN 0.105 nan 8.230 nan 0.000 0.432 37 T N -0.500 114.053 114.554 -0.001 0.000 2.720 37 T HA -0.234 4.117 4.350 0.002 0.000 0.268 37 T C 2.028 176.737 174.700 0.015 0.000 1.037 37 T CA 1.777 63.884 62.100 0.011 0.000 1.144 37 T CB -0.229 68.648 68.868 0.015 0.000 0.864 37 T HN 0.343 nan 8.240 nan 0.000 0.444 38 R N 0.399 120.899 120.500 0.000 0.000 2.075 38 R HA 0.065 4.407 4.340 0.002 0.000 0.232 38 R C 2.538 178.818 176.300 -0.033 0.000 1.126 38 R CA 1.140 57.247 56.100 0.012 0.000 0.963 38 R CB -0.262 30.037 30.300 -0.001 0.000 0.858 38 R HN 0.359 nan 8.270 nan 0.000 0.435 39 M N 0.483 120.004 119.600 -0.131 0.000 2.106 39 M HA -0.223 4.258 4.480 0.002 0.000 0.259 39 M C 2.035 178.303 176.300 -0.054 0.000 1.068 39 M CA 1.658 56.812 55.300 -0.242 0.000 1.100 39 M CB -0.235 32.261 32.600 -0.173 0.000 1.351 39 M HN 0.218 nan 8.290 nan 0.000 0.404 40 L N -0.238 120.999 121.223 0.023 0.000 2.456 40 L HA -0.116 4.226 4.340 0.002 0.000 0.224 40 L C 2.486 179.438 176.870 0.137 0.000 1.148 40 L CA 1.146 56.036 54.840 0.082 0.000 0.825 40 L CB -0.888 41.203 42.059 0.054 0.000 0.937 40 L HN 0.470 nan 8.230 nan 0.000 0.450 41 T N -3.563 111.096 114.554 0.174 0.000 3.085 41 T HA -0.009 4.342 4.350 0.002 0.000 0.263 41 T C 0.584 175.441 174.700 0.261 0.000 1.127 41 T CA -0.134 62.080 62.100 0.190 0.000 1.103 41 T CB -0.288 68.683 68.868 0.172 0.000 0.921 41 T HN -0.145 nan 8.240 nan 0.000 0.510 42 F N 1.812 121.765 119.950 0.005 0.000 2.459 42 F HA 0.398 4.925 4.527 -0.001 0.000 0.346 42 F C 0.815 176.571 175.800 -0.073 0.000 1.128 42 F CA -2.247 55.714 58.000 -0.065 0.000 1.268 42 F CB 0.155 39.132 39.000 -0.037 0.000 1.161 42 F HN 0.141 nan 8.300 nan 0.000 0.583 43 C N 4.602 123.787 119.300 -0.193 0.000 2.303 43 C HA 0.607 5.068 4.460 0.002 0.000 0.326 43 C C -0.297 174.382 174.990 -0.518 0.000 1.285 43 C CA -0.929 57.944 59.018 -0.241 0.000 1.675 43 C CB -0.693 26.859 27.740 -0.313 0.000 2.289 43 C HN 0.492 nan 8.230 nan 0.000 0.512 44 F N 1.270 121.062 119.950 -0.263 0.000 2.538 44 F HA 0.544 5.071 4.527 0.001 0.000 0.325 44 F C -0.082 175.582 175.800 -0.226 0.000 1.066 44 F CA -0.590 57.226 58.000 -0.308 0.000 0.946 44 F CB 0.943 39.752 39.000 -0.317 0.000 1.199 44 F HN 0.452 nan 8.300 nan 0.000 0.473 45 Y N 2.883 123.268 120.300 0.142 0.000 2.334 45 Y HA 0.554 5.106 4.550 0.004 0.000 0.328 45 Y C 0.106 176.234 175.900 0.379 0.000 1.130 45 Y CA -0.994 57.157 58.100 0.085 0.000 1.163 45 Y CB 1.079 39.312 38.460 -0.377 0.000 1.207 45 Y HN 0.228 nan 8.280 nan 0.000 0.471 46 M N 5.371 125.313 119.600 0.570 0.000 2.535 46 M HA 0.399 4.880 4.480 0.002 0.000 0.314 46 M C -2.777 173.798 176.300 0.458 0.000 1.153 46 M CA -2.004 53.576 55.300 0.466 0.000 0.924 46 M CB 2.189 34.921 32.600 0.221 0.000 1.710 46 M HN 0.312 nan 8.290 nan 0.000 0.451 47 P HA 0.210 nan 4.420 nan 0.000 0.274 47 P C -0.103 177.159 177.300 -0.064 0.000 1.231 47 P CA -0.151 62.947 63.100 -0.003 0.000 0.790 47 P CB 1.145 32.777 31.700 -0.113 0.000 0.951 48 K N 0.823 121.172 120.400 -0.085 0.000 2.057 48 K HA -0.081 4.241 4.320 0.002 0.000 0.207 48 K C 1.052 177.584 176.600 -0.114 0.000 1.049 48 K CA 1.417 57.666 56.287 -0.063 0.000 0.931 48 K CB 0.038 32.513 32.500 -0.041 0.000 0.714 48 K HN 0.400 nan 8.250 nan 0.000 0.440 49 K N -0.385 119.889 120.400 -0.209 0.000 2.371 49 K HA 0.435 4.757 4.320 0.002 0.000 0.251 49 K C -1.850 174.446 176.600 -0.505 0.000 0.934 49 K CA -0.480 55.651 56.287 -0.260 0.000 0.798 49 K CB 2.108 34.501 32.500 -0.179 0.000 1.204 49 K HN -0.009 nan 8.250 nan 0.000 0.427 50 A N 2.412 125.082 122.820 -0.251 0.000 2.984 50 A HA 0.295 4.616 4.320 0.002 0.000 0.320 50 A C -0.157 177.659 177.584 0.387 0.000 1.142 50 A CA -0.460 51.540 52.037 -0.063 0.000 0.772 50 A CB 0.150 18.988 19.000 -0.270 0.000 1.195 50 A HN 0.802 nan 8.150 nan 0.000 0.459 51 T N -2.787 112.111 114.554 0.572 0.000 3.130 51 T HA 0.352 4.704 4.350 0.002 0.000 0.288 51 T C -0.006 174.857 174.700 0.271 0.000 0.936 51 T CA 0.085 62.386 62.100 0.335 0.000 0.897 51 T CB -0.039 68.931 68.868 0.171 0.000 1.178 51 T HN 0.494 nan 8.240 nan 0.000 0.543 52 E N 0.581 121.020 120.200 0.398 0.000 2.340 52 E HA 0.539 4.890 4.350 0.002 0.000 0.273 52 E C 0.324 176.976 176.600 0.087 0.000 0.891 52 E CA -0.814 55.587 56.400 0.002 0.000 0.757 52 E CB 2.555 32.044 29.700 -0.353 0.000 1.231 52 E HN -0.073 nan 8.360 nan 0.000 0.439 53 L N 2.001 123.268 121.223 0.073 0.000 2.021 53 L HA -0.313 4.029 4.340 0.002 0.000 0.215 53 L C 2.429 179.305 176.870 0.009 0.000 1.074 53 L CA 2.018 56.940 54.840 0.137 0.000 0.760 53 L CB -0.699 41.389 42.059 0.048 0.000 0.889 53 L HN 0.624 nan 8.230 nan 0.000 0.433 54 K N -0.524 119.752 120.400 -0.206 0.000 2.286 54 K HA -0.230 4.091 4.320 0.002 0.000 0.203 54 K C 1.507 177.918 176.600 -0.315 0.000 1.045 54 K CA 1.878 57.977 56.287 -0.314 0.000 0.935 54 K CB -0.615 31.560 32.500 -0.542 0.000 0.737 54 K HN 0.492 nan 8.250 nan 0.000 0.460 55 H N 0.391 119.345 119.070 -0.193 0.000 2.559 55 H HA 0.090 4.648 4.556 0.002 0.000 0.273 55 H C 1.560 176.904 175.328 0.025 0.000 1.000 55 H CA 0.349 56.348 56.048 -0.083 0.000 1.195 55 H CB 0.028 29.773 29.762 -0.028 0.000 1.368 55 H HN 0.095 nan 8.280 nan 0.000 0.592 56 L N 0.519 121.768 121.223 0.043 0.000 2.456 56 L HA -0.164 4.177 4.340 0.002 0.000 0.224 56 L C 2.464 179.303 176.870 -0.053 0.000 1.148 56 L CA 0.546 55.309 54.840 -0.128 0.000 0.825 56 L CB -0.092 41.920 42.059 -0.078 0.000 0.937 56 L HN 0.282 nan 8.230 nan 0.000 0.450 57 Q N -0.192 119.671 119.800 0.106 0.000 2.170 57 Q HA -0.204 4.138 4.340 0.002 0.000 0.203 57 Q C 2.232 178.353 176.000 0.202 0.000 0.976 57 Q CA 1.984 57.889 55.803 0.169 0.000 0.858 57 Q CB -0.380 28.542 28.738 0.306 0.000 0.907 57 Q HN 0.532 nan 8.270 nan 0.000 0.433 58 c N -0.453 118.310 118.600 0.271 0.000 2.446 58 c HA 0.021 4.592 4.570 0.002 0.000 0.279 58 c C 2.376 176.695 174.090 0.381 0.000 1.366 58 c CA 0.367 56.958 56.329 0.436 0.000 1.763 58 c CB -1.149 41.661 42.510 0.501 0.000 1.929 58 c HN 0.620 nan 8.230 nan 0.000 0.509 59 L N 1.759 122.920 121.223 -0.104 0.000 2.068 59 L HA -0.005 4.336 4.340 0.002 0.000 0.204 59 L C 2.518 179.324 176.870 -0.106 0.000 1.076 59 L CA 2.004 56.561 54.840 -0.472 0.000 0.753 59 L CB -1.182 40.037 42.059 -1.401 0.000 0.910 59 L HN 0.403 nan 8.230 nan 0.000 0.439 60 E N -0.119 120.034 120.200 -0.078 0.000 2.097 60 E HA -0.296 4.055 4.350 0.002 0.000 0.196 60 E C 1.837 178.479 176.600 0.071 0.000 1.000 60 E CA 1.811 58.211 56.400 -0.000 0.000 0.804 60 E CB -0.205 29.504 29.700 0.015 0.000 0.740 60 E HN 0.676 nan 8.360 nan 0.000 0.454 61 E N -0.336 119.944 120.200 0.133 0.000 2.401 61 E HA -0.144 4.207 4.350 0.002 0.000 0.199 61 E C 1.173 177.857 176.600 0.140 0.000 1.023 61 E CA 0.591 57.082 56.400 0.152 0.000 0.859 61 E CB 0.151 29.991 29.700 0.233 0.000 0.780 61 E HN 0.283 nan 8.360 nan 0.000 0.523 62 E N -0.139 120.169 120.200 0.180 0.000 2.498 62 E HA 0.074 4.425 4.350 0.002 0.000 0.203 62 E C 1.733 178.419 176.600 0.144 0.000 1.013 62 E CA -0.083 56.422 56.400 0.176 0.000 0.927 62 E CB 0.454 30.348 29.700 0.323 0.000 1.012 62 E HN 0.304 nan 8.360 nan 0.000 0.482 63 L N 0.723 122.014 121.223 0.114 0.000 2.131 63 L HA -0.178 4.164 4.340 0.002 0.000 0.210 63 L C 2.563 179.480 176.870 0.077 0.000 1.092 63 L CA 1.291 56.187 54.840 0.093 0.000 0.759 63 L CB -0.388 41.705 42.059 0.057 0.000 0.903 63 L HN 0.081 nan 8.230 nan 0.000 0.435 64 K N 0.743 121.174 120.400 0.051 0.000 1.985 64 K HA -0.153 4.168 4.320 0.002 0.000 0.210 64 K C -0.477 176.139 176.600 0.026 0.000 1.047 64 K CA 1.516 57.820 56.287 0.029 0.000 0.932 64 K CB -0.790 31.713 32.500 0.005 0.000 0.716 64 K HN 0.103 nan 8.250 nan 0.000 0.439 65 P HA -0.154 nan 4.420 nan 0.000 0.218 65 P C 1.266 178.649 177.300 0.138 0.000 1.148 65 P CA 0.850 63.891 63.100 -0.100 0.000 0.822 65 P CB -0.003 31.411 31.700 -0.476 0.000 0.784 66 L N 0.284 121.666 121.223 0.265 0.000 2.017 66 L HA -0.146 4.196 4.340 0.002 0.000 0.208 66 L C 2.268 179.233 176.870 0.158 0.000 1.073 66 L CA 2.048 57.063 54.840 0.290 0.000 0.745 66 L CB -1.355 40.817 42.059 0.189 0.000 0.894 66 L HN -0.126 nan 8.230 nan 0.000 0.432 67 E N 0.198 120.462 120.200 0.106 0.000 2.051 67 E HA -0.256 4.096 4.350 0.002 0.000 0.192 67 E C 1.987 178.625 176.600 0.064 0.000 0.991 67 E CA 1.842 58.283 56.400 0.067 0.000 0.799 67 E CB -0.087 29.643 29.700 0.050 0.000 0.748 67 E HN 0.712 nan 8.360 nan 0.000 0.449 68 E N 0.089 120.344 120.200 0.093 0.000 2.110 68 E HA -0.141 4.210 4.350 0.002 0.000 0.193 68 E C 2.217 178.865 176.600 0.079 0.000 0.988 68 E CA 1.099 57.572 56.400 0.122 0.000 0.804 68 E CB -0.136 29.676 29.700 0.186 0.000 0.745 68 E HN 0.102 nan 8.360 nan 0.000 0.458 69 V N 1.384 121.324 119.914 0.043 0.000 2.427 69 V HA -0.193 3.928 4.120 0.002 0.000 0.248 69 V C 2.042 178.016 176.094 -0.201 0.000 1.051 69 V CA 1.326 63.441 62.300 -0.309 0.000 1.048 69 V CB -0.168 31.565 31.823 -0.149 0.000 0.666 69 V HN 0.228 nan 8.190 nan 0.000 0.456 70 L N 0.236 121.422 121.223 -0.062 0.000 2.093 70 L HA -0.108 4.233 4.340 0.002 0.000 0.208 70 L C 2.398 179.239 176.870 -0.048 0.000 1.085 70 L CA 1.740 56.551 54.840 -0.048 0.000 0.755 70 L CB -0.887 41.167 42.059 -0.008 0.000 0.904 70 L HN 0.363 nan 8.230 nan 0.000 0.435 71 N N 0.683 119.366 118.700 -0.029 0.000 2.513 71 N HA -0.159 4.583 4.740 0.002 0.000 0.187 71 N C 1.746 177.236 175.510 -0.032 0.000 1.056 71 N CA 0.905 53.945 53.050 -0.017 0.000 0.907 71 N CB -0.157 38.334 38.487 0.006 0.000 0.954 71 N HN 0.303 nan 8.380 nan 0.000 0.445 72 L N -0.384 120.797 121.223 -0.070 0.000 2.201 72 L HA 0.001 4.343 4.340 0.002 0.000 0.212 72 L C 1.267 178.103 176.870 -0.057 0.000 1.105 72 L CA 0.330 55.124 54.840 -0.076 0.000 0.775 72 L CB -0.497 41.468 42.059 -0.157 0.000 0.913 72 L HN 0.131 nan 8.230 nan 0.000 0.440 84 D N 1.499 121.907 120.400 0.012 0.000 2.263 84 D HA -0.083 4.559 4.640 0.002 0.000 0.208 84 D C 1.483 177.792 176.300 0.015 0.000 0.971 84 D CA 1.074 55.081 54.000 0.011 0.000 0.867 84 D CB 0.287 41.093 40.800 0.010 0.000 0.929 84 D HN -0.012 nan 8.370 nan 0.000 0.492 85 L N 0.729 121.963 121.223 0.019 0.000 2.202 85 L HA -0.001 4.341 4.340 0.002 0.000 0.205 85 L C 2.137 179.022 176.870 0.025 0.000 1.083 85 L CA 0.628 55.483 54.840 0.025 0.000 0.790 85 L CB -0.315 41.760 42.059 0.027 0.000 0.942 85 L HN -0.083 nan 8.230 nan 0.000 0.452 86 I N -0.429 120.156 120.570 0.025 0.000 2.127 86 I HA -0.298 3.873 4.170 0.002 0.000 0.241 86 I C 2.629 178.756 176.117 0.018 0.000 1.075 86 I CA 1.764 63.080 61.300 0.026 0.000 1.334 86 I CB -1.522 36.497 38.000 0.031 0.000 1.040 86 I HN 0.398 nan 8.210 nan 0.000 0.405 87 S N 1.468 117.176 115.700 0.014 0.000 2.383 87 S HA -0.200 4.271 4.470 0.002 0.000 0.229 87 S C 1.771 176.373 174.600 0.003 0.000 1.030 87 S CA 1.427 59.631 58.200 0.008 0.000 1.002 87 S CB -0.683 62.521 63.200 0.006 0.000 0.829 87 S HN 0.405 nan 8.310 nan 0.000 0.467 88 N N 1.899 120.602 118.700 0.005 0.000 2.166 88 N HA 0.089 4.831 4.740 0.002 0.000 0.186 88 N C 1.722 177.233 175.510 0.002 0.000 1.019 88 N CA 1.426 54.476 53.050 0.001 0.000 0.856 88 N CB -0.543 37.952 38.487 0.013 0.000 0.993 88 N HN 0.504 nan 8.380 nan 0.000 0.426 89 I N 0.873 121.448 120.570 0.008 0.000 2.179 89 I HA -0.269 3.902 4.170 0.002 0.000 0.242 89 I C 2.123 178.232 176.117 -0.013 0.000 1.088 89 I CA 0.928 62.227 61.300 -0.001 0.000 1.357 89 I CB -0.321 37.676 38.000 -0.005 0.000 1.051 89 I HN 0.130 nan 8.210 nan 0.000 0.409 90 N N 0.875 119.571 118.700 -0.007 0.000 2.036 90 N HA -0.192 4.549 4.740 0.002 0.000 0.195 90 N C 1.752 177.257 175.510 -0.008 0.000 1.037 90 N CA 1.851 54.896 53.050 -0.007 0.000 0.855 90 N CB -0.223 38.265 38.487 0.001 0.000 1.033 90 N HN 0.073 nan 8.380 nan 0.000 0.423 91 V N 1.066 120.974 119.914 -0.009 0.000 2.255 91 V HA -0.244 3.878 4.120 0.002 0.000 0.247 91 V C 2.342 178.428 176.094 -0.013 0.000 1.051 91 V CA 1.458 63.750 62.300 -0.013 0.000 1.018 91 V CB -0.565 31.245 31.823 -0.022 0.000 0.641 91 V HN 0.383 nan 8.190 nan 0.000 0.445 92 I N -0.137 120.425 120.570 -0.013 0.000 2.163 92 I HA -0.219 3.953 4.170 0.002 0.000 0.243 92 I C 2.510 178.629 176.117 0.002 0.000 1.085 92 I CA 1.646 62.944 61.300 -0.004 0.000 1.347 92 I CB -0.989 37.018 38.000 0.011 0.000 1.044 92 I HN 0.196 nan 8.210 nan 0.000 0.408 93 V N 1.263 121.172 119.914 -0.008 0.000 2.287 93 V HA -0.276 3.846 4.120 0.002 0.000 0.248 93 V C 2.596 178.690 176.094 -0.000 0.000 1.053 93 V CA 1.605 63.896 62.300 -0.015 0.000 1.027 93 V CB -0.578 31.216 31.823 -0.047 0.000 0.646 93 V HN 0.356 nan 8.190 nan 0.000 0.447 94 L N -0.489 120.734 121.223 0.000 0.000 2.131 94 L HA -0.130 4.212 4.340 0.002 0.000 0.210 94 L C 2.649 179.524 176.870 0.008 0.000 1.092 94 L CA 1.236 56.080 54.840 0.007 0.000 0.759 94 L CB -0.610 41.452 42.059 0.005 0.000 0.903 94 L HN 0.352 nan 8.230 nan 0.000 0.435 95 E N 0.106 120.309 120.200 0.005 0.000 2.208 95 E HA -0.093 4.259 4.350 0.002 0.000 0.193 95 E C 2.304 178.911 176.600 0.012 0.000 0.988 95 E CA 0.899 57.302 56.400 0.005 0.000 0.828 95 E CB 0.105 29.805 29.700 0.000 0.000 0.763 95 E HN 0.522 nan 8.360 nan 0.000 0.478 96 L N 0.394 121.628 121.223 0.019 0.000 2.202 96 L HA -0.085 4.256 4.340 0.002 0.000 0.205 96 L C 2.021 178.906 176.870 0.025 0.000 1.083 96 L CA 1.034 55.891 54.840 0.029 0.000 0.790 96 L CB 0.006 42.096 42.059 0.053 0.000 0.942 96 L HN 0.048 nan 8.230 nan 0.000 0.452 97 K N -0.508 119.905 120.400 0.022 0.000 2.358 97 K HA 0.402 4.723 4.320 0.002 0.000 0.200 97 K C 0.677 177.288 176.600 0.019 0.000 1.030 97 K CA 0.345 56.642 56.287 0.017 0.000 1.097 97 K CB 0.515 33.028 32.500 0.022 0.000 0.862 97 K HN 0.074 nan 8.250 nan 0.000 0.534 104 M N 7.019 126.069 119.600 -0.916 0.000 2.077 104 M HA 0.423 4.905 4.480 0.002 0.000 0.348 104 M C -1.097 174.477 176.300 -1.210 0.000 1.252 104 M CA -0.179 54.666 55.300 -0.758 0.000 1.096 104 M CB 0.227 32.581 32.600 -0.410 0.000 1.568 104 M HN 0.774 nan 8.290 nan 0.000 0.456 105 c N 4.344 122.503 118.600 -0.735 0.000 2.644 105 c HA 0.181 4.753 4.570 0.002 0.000 0.417 105 c C 0.345 174.118 174.090 -0.528 0.000 1.304 105 c CA -0.211 55.776 56.329 -0.570 0.000 2.035 105 c CB -0.239 41.981 42.510 -0.482 0.000 2.673 105 c HN 0.692 nan 8.230 nan 0.000 0.602 106 E N 1.993 121.939 120.200 -0.423 0.000 2.114 106 E HA 0.321 4.672 4.350 0.002 0.000 0.266 106 E C -1.411 174.993 176.600 -0.325 0.000 0.896 106 E CA -0.185 56.049 56.400 -0.277 0.000 0.750 106 E CB 1.066 30.699 29.700 -0.112 0.000 1.121 106 E HN 0.585 nan 8.360 nan 0.000 0.413 107 Y N 0.739 121.024 120.300 -0.025 0.000 2.352 107 Y HA 0.410 4.962 4.550 0.004 0.000 0.326 107 Y C 0.720 176.629 175.900 0.015 0.000 1.166 107 Y CA -0.787 57.314 58.100 0.002 0.000 1.182 107 Y CB 1.218 39.642 38.460 -0.060 0.000 1.216 107 Y HN 0.509 nan 8.280 nan 0.000 0.474 108 A N 1.308 124.260 122.820 0.220 0.000 2.406 108 A HA 0.053 4.374 4.320 0.002 0.000 0.243 108 A C 1.060 178.744 177.584 0.168 0.000 1.082 108 A CA 0.167 52.291 52.037 0.146 0.000 0.786 108 A CB 0.053 19.125 19.000 0.120 0.000 1.029 108 A HN 0.957 nan 8.150 nan 0.000 0.495 109 D N 0.112 120.581 120.400 0.116 0.000 2.117 109 D HA -0.114 4.527 4.640 0.002 0.000 0.198 109 D C 0.782 177.160 176.300 0.131 0.000 0.982 109 D CA 1.353 55.421 54.000 0.114 0.000 0.828 109 D CB 0.078 40.922 40.800 0.073 0.000 0.967 109 D HN 0.694 nan 8.370 nan 0.000 0.464 110 E N 0.665 120.932 120.200 0.111 0.000 2.265 110 E HA 0.095 4.446 4.350 0.002 0.000 0.272 110 E C -0.189 176.488 176.600 0.128 0.000 1.067 110 E CA -0.339 56.120 56.400 0.098 0.000 0.900 110 E CB 0.467 30.211 29.700 0.073 0.000 1.017 110 E HN 0.275 nan 8.360 nan 0.000 0.431 111 T N 1.201 115.817 114.554 0.102 0.000 2.754 111 T HA 0.602 4.953 4.350 0.002 0.000 0.286 111 T C 0.111 174.872 174.700 0.101 0.000 0.997 111 T CA -0.684 61.464 62.100 0.080 0.000 0.982 111 T CB 1.536 70.369 68.868 -0.058 0.000 1.027 111 T HN 0.446 nan 8.240 nan 0.000 0.529 112 A N 0.867 123.774 122.820 0.146 0.000 2.469 112 A HA 0.782 5.103 4.320 0.002 0.000 0.299 112 A C 0.481 178.200 177.584 0.224 0.000 1.098 112 A CA -0.736 51.406 52.037 0.176 0.000 0.737 112 A CB 1.133 20.260 19.000 0.212 0.000 1.312 112 A HN 1.231 nan 8.150 nan 0.000 0.414 113 T N -0.970 113.689 114.554 0.175 0.000 2.849 113 T HA 0.351 4.703 4.350 0.002 0.000 0.284 113 T C 1.309 176.078 174.700 0.116 0.000 1.004 113 T CA 0.044 62.255 62.100 0.184 0.000 1.021 113 T CB 0.490 69.427 68.868 0.114 0.000 1.013 113 T HN 0.735 nan 8.240 nan 0.000 0.527 114 I N 0.878 121.464 120.570 0.026 0.000 2.335 114 I HA -0.159 4.013 4.170 0.002 0.000 0.251 114 I C 2.011 178.095 176.117 -0.054 0.000 1.129 114 I CA 1.370 62.500 61.300 -0.284 0.000 1.402 114 I CB -0.179 37.683 38.000 -0.230 0.000 1.069 114 I HN 0.576 nan 8.210 nan 0.000 0.424 115 V N 1.244 121.164 119.914 0.010 0.000 2.307 115 V HA -0.266 3.855 4.120 0.002 0.000 0.245 115 V C 2.291 178.411 176.094 0.044 0.000 1.045 115 V CA 2.170 64.486 62.300 0.028 0.000 1.024 115 V CB -0.666 31.173 31.823 0.027 0.000 0.651 115 V HN 0.473 nan 8.190 nan 0.000 0.449 116 E N -0.571 119.665 120.200 0.061 0.000 2.106 116 E HA -0.217 4.134 4.350 0.002 0.000 0.192 116 E C 2.033 178.673 176.600 0.066 0.000 0.984 116 E CA 1.418 57.852 56.400 0.056 0.000 0.806 116 E CB -0.247 29.495 29.700 0.070 0.000 0.750 116 E HN 0.623 nan 8.360 nan 0.000 0.458 117 F N 1.604 121.521 119.950 -0.055 0.000 2.095 117 F HA -0.195 4.334 4.527 0.004 0.000 0.298 117 F C 1.878 177.718 175.800 0.066 0.000 1.104 117 F CA 1.384 59.367 58.000 -0.028 0.000 1.232 117 F CB -0.099 38.769 39.000 -0.220 0.000 0.987 117 F HN -0.100 nan 8.300 nan 0.000 0.475 118 L N 0.168 121.439 121.223 0.080 0.000 2.056 118 L HA -0.228 4.114 4.340 0.002 0.000 0.207 118 L C 2.148 179.021 176.870 0.004 0.000 1.078 118 L CA 1.863 56.724 54.840 0.035 0.000 0.749 118 L CB -1.037 41.066 42.059 0.074 0.000 0.901 118 L HN 0.205 nan 8.230 nan 0.000 0.433 119 N N -0.194 118.503 118.700 -0.006 0.000 2.069 119 N HA -0.262 4.479 4.740 0.002 0.000 0.191 119 N C 1.937 177.414 175.510 -0.055 0.000 1.031 119 N CA 1.196 54.237 53.050 -0.015 0.000 0.852 119 N CB -0.109 38.371 38.487 -0.012 0.000 1.018 119 N HN 0.143 nan 8.380 nan 0.000 0.423 120 R N 0.501 120.916 120.500 -0.143 0.000 2.091 120 R HA -0.137 4.204 4.340 0.002 0.000 0.238 120 R C 1.526 177.641 176.300 -0.307 0.000 1.136 120 R CA 1.662 57.595 56.100 -0.278 0.000 0.959 120 R CB -0.610 29.422 30.300 -0.447 0.000 0.856 120 R HN 0.394 nan 8.270 nan 0.000 0.437 121 W N -0.260 120.935 121.300 -0.174 0.000 2.436 121 W HA 0.120 4.781 4.660 0.002 0.000 0.284 121 W C 1.951 178.487 176.519 0.029 0.000 1.225 121 W CA 0.315 57.589 57.345 -0.118 0.000 1.271 121 W CB -0.080 29.195 29.460 -0.308 0.000 1.114 121 W HN 0.053 nan 8.180 nan 0.000 0.559 122 I N -0.086 120.593 120.570 0.182 0.000 2.226 122 I HA -0.314 3.857 4.170 0.002 0.000 0.245 122 I C 2.245 178.427 176.117 0.109 0.000 1.100 122 I CA 1.510 62.888 61.300 0.129 0.000 1.374 122 I CB -0.797 37.243 38.000 0.068 0.000 1.057 122 I HN -0.110 nan 8.210 nan 0.000 0.413 123 T N 0.710 115.306 114.554 0.070 0.000 2.788 123 T HA -0.210 4.142 4.350 0.002 0.000 0.268 123 T C 1.650 176.392 174.700 0.069 0.000 1.044 123 T CA 1.378 63.501 62.100 0.038 0.000 1.139 123 T CB -0.408 68.457 68.868 -0.005 0.000 0.867 123 T HN 0.344 nan 8.240 nan 0.000 0.454 124 F N 1.103 121.043 119.950 -0.017 0.000 2.186 124 F HA -0.113 4.416 4.527 0.003 0.000 0.299 124 F C 2.313 178.162 175.800 0.081 0.000 1.090 124 F CA 0.583 58.599 58.000 0.027 0.000 1.307 124 F CB -0.600 38.448 39.000 0.080 0.000 1.019 124 F HN 0.136 nan 8.300 nan 0.000 0.489 125 C N 0.644 120.062 119.300 0.195 0.000 2.446 125 C HA -0.161 4.300 4.460 0.002 0.000 0.277 125 C C 2.712 177.667 174.990 -0.057 0.000 1.275 125 C CA 1.272 60.330 59.018 0.068 0.000 1.727 125 C CB -1.231 26.611 27.740 0.170 0.000 2.010 125 C HN 0.558 nan 8.230 nan 0.000 0.486 126 Q N 0.131 119.916 119.800 -0.026 0.000 2.124 126 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 126 Q C 2.451 178.399 176.000 -0.086 0.000 0.977 126 Q CA 1.848 57.625 55.803 -0.042 0.000 0.850 126 Q CB -0.310 28.416 28.738 -0.020 0.000 0.901 126 Q HN 0.684 nan 8.270 nan 0.000 0.429 127 S N 0.319 115.941 115.700 -0.129 0.000 2.348 127 S HA -0.124 4.347 4.470 0.002 0.000 0.221 127 S C 1.899 176.380 174.600 -0.198 0.000 1.033 127 S CA 0.893 59.000 58.200 -0.155 0.000 1.010 127 S CB -0.096 63.000 63.200 -0.173 0.000 0.891 127 S HN 0.262 nan 8.310 nan 0.000 0.442 128 I N 1.626 122.002 120.570 -0.324 0.000 2.286 128 I HA -0.125 4.047 4.170 0.002 0.000 0.248 128 I C 2.290 178.316 176.117 -0.152 0.000 1.115 128 I CA 1.199 62.328 61.300 -0.286 0.000 1.392 128 I CB -1.268 36.479 38.000 -0.422 0.000 1.065 128 I HN 0.370 nan 8.210 nan 0.000 0.418 129 I N 0.129 120.626 120.570 -0.121 0.000 2.286 129 I HA -0.287 3.885 4.170 0.002 0.000 0.248 129 I C 2.788 178.870 176.117 -0.058 0.000 1.115 129 I CA 1.142 62.401 61.300 -0.067 0.000 1.392 129 I CB -0.203 37.769 38.000 -0.046 0.000 1.065 129 I HN 0.169 nan 8.210 nan 0.000 0.418 130 S N -0.004 115.656 115.700 -0.066 0.000 2.356 130 S HA -0.198 4.274 4.470 0.002 0.000 0.223 130 S C 2.073 176.643 174.600 -0.050 0.000 1.032 130 S CA 2.198 60.367 58.200 -0.052 0.000 1.005 130 S CB -0.251 62.917 63.200 -0.053 0.000 0.867 130 S HN 0.430 nan 8.310 nan 0.000 0.449 131 T N 2.753 117.268 114.554 -0.064 0.000 2.720 131 T HA -0.116 4.235 4.350 0.002 0.000 0.268 131 T C 1.175 175.848 174.700 -0.045 0.000 1.037 131 T CA 1.602 63.669 62.100 -0.056 0.000 1.144 131 T CB -0.379 68.446 68.868 -0.071 0.000 0.864 131 T HN 0.476 nan 8.240 nan 0.000 0.444 132 L N 1.298 122.494 121.223 -0.046 0.000 2.783 132 L HA 0.412 4.753 4.340 0.002 0.000 0.236 132 L C 0.540 177.395 176.870 -0.025 0.000 1.225 132 L CA -0.484 54.336 54.840 -0.033 0.000 1.026 132 L CB -1.068 40.972 42.059 -0.031 0.000 1.314 132 L HN 0.051 nan 8.230 nan 0.000 0.489 133 T N 0.000 114.539 114.554 -0.026 0.000 3.816 133 T HA 0.000 4.351 4.350 0.002 0.000 0.228 133 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 133 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658