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 2ok9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKLYRYH LKPXFcKXKA DDc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.704 174.600 0.173 0.000 1.055 1 S CA 0.000 58.255 58.200 0.092 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 L N 1.482 122.817 121.223 0.186 0.000 2.549 2 L HA 0.018 4.359 4.340 0.000 0.000 0.230 2 L C 2.024 178.983 176.870 0.148 0.000 1.162 2 L CA 1.257 56.209 54.840 0.187 0.000 0.834 2 L CB -0.851 41.305 42.059 0.162 0.000 0.947 2 L HN 0.776 nan 8.230 nan 0.000 0.452 3 F N 1.662 121.626 119.950 0.025 0.000 2.084 3 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 3 F C 2.325 178.138 175.800 0.021 0.000 1.111 3 F CA 1.750 59.754 58.000 0.007 0.000 1.224 3 F CB 0.147 39.130 39.000 -0.028 0.000 0.991 3 F HN -0.032 nan 8.300 nan 0.000 0.471 4 E N 0.638 121.025 120.200 0.313 0.000 2.051 4 E HA -0.216 4.134 4.350 0.000 0.000 0.192 4 E C 1.959 178.648 176.600 0.149 0.000 0.991 4 E CA 1.473 58.034 56.400 0.268 0.000 0.799 4 E CB -0.769 28.887 29.700 -0.074 0.000 0.748 4 E HN 0.398 nan 8.360 nan 0.000 0.449 5 L N 0.608 121.919 121.223 0.146 0.000 1.971 5 L HA -0.150 4.190 4.340 0.000 0.000 0.215 5 L C 2.160 179.013 176.870 -0.030 0.000 1.072 5 L CA 2.567 57.451 54.840 0.074 0.000 0.758 5 L CB -1.234 40.899 42.059 0.122 0.000 0.889 5 L HN 0.221 nan 8.230 nan 0.000 0.433 6 G N -1.006 107.763 108.800 -0.051 0.000 2.469 6 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 6 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 6 G C 1.753 176.566 174.900 -0.144 0.000 1.150 6 G CA 0.990 46.028 45.100 -0.103 0.000 0.763 6 G HN 0.420 nan 8.290 nan 0.000 0.561 7 K N -0.578 119.709 120.400 -0.188 0.000 2.026 7 K HA 0.027 4.347 4.320 0.000 0.000 0.208 7 K C 2.733 179.308 176.600 -0.042 0.000 1.048 7 K CA 1.188 57.392 56.287 -0.138 0.000 0.929 7 K CB -0.248 32.205 32.500 -0.079 0.000 0.713 7 K HN 0.318 nan 8.250 nan 0.000 0.439 8 M N 0.523 120.116 119.600 -0.011 0.000 2.065 8 M HA -0.215 4.265 4.480 0.000 0.000 0.259 8 M C 2.213 178.456 176.300 -0.096 0.000 1.071 8 M CA 1.704 56.958 55.300 -0.077 0.000 1.109 8 M CB -0.441 32.048 32.600 -0.186 0.000 1.313 8 M HN 0.117 nan 8.290 nan 0.000 0.408 9 I N 0.118 120.617 120.570 -0.118 0.000 2.151 9 I HA -0.362 3.808 4.170 0.000 0.000 0.243 9 I C 2.430 178.489 176.117 -0.096 0.000 1.080 9 I CA 1.384 62.603 61.300 -0.135 0.000 1.339 9 I CB -0.504 37.409 38.000 -0.145 0.000 1.039 9 I HN 0.361 nan 8.210 nan 0.000 0.409 10 L N 0.190 121.352 121.223 -0.101 0.000 2.083 10 L HA -0.269 4.071 4.340 0.000 0.000 0.209 10 L C 2.633 179.399 176.870 -0.174 0.000 1.083 10 L CA 1.643 56.414 54.840 -0.115 0.000 0.752 10 L CB -0.238 41.742 42.059 -0.131 0.000 0.899 10 L HN 0.390 nan 8.230 nan 0.000 0.433 11 Q N -0.956 118.694 119.800 -0.250 0.000 2.123 11 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 11 Q C 1.990 177.818 176.000 -0.288 0.000 0.966 11 Q CA 1.046 56.546 55.803 -0.506 0.000 0.845 11 Q CB 0.168 28.418 28.738 -0.815 0.000 0.907 11 Q HN 0.465 nan 8.270 nan 0.000 0.439 12 E N 0.461 120.626 120.200 -0.059 0.000 2.011 12 E HA -0.059 4.291 4.350 0.000 0.000 0.191 12 E C 1.384 178.002 176.600 0.029 0.000 0.980 12 E CA 1.207 57.662 56.400 0.092 0.000 0.814 12 E CB -0.578 29.156 29.700 0.055 0.000 0.775 12 E HN 0.377 nan 8.360 nan 0.000 0.454 16 K N 1.282 121.655 120.400 -0.044 0.000 2.098 16 K HA 0.286 4.606 4.320 0.000 0.000 0.261 16 K C -0.422 176.150 176.600 -0.046 0.000 0.987 16 K CA -0.892 55.355 56.287 -0.067 0.000 0.916 16 K CB 1.303 33.737 32.500 -0.110 0.000 1.039 16 K HN 0.124 nan 8.250 nan 0.000 0.455 17 N N 3.459 122.117 118.700 -0.070 0.000 2.429 17 N HA -0.024 4.716 4.740 0.000 0.000 0.271 17 N C -1.873 173.621 175.510 -0.026 0.000 1.272 17 N CA -1.065 51.956 53.050 -0.048 0.000 0.921 17 N CB 0.677 39.137 38.487 -0.046 0.000 1.128 17 N HN 0.178 nan 8.380 nan 0.000 0.481 18 P HA -0.198 nan 4.420 nan 0.000 0.216 18 P C 0.798 178.153 177.300 0.091 0.000 1.167 18 P CA 2.149 65.311 63.100 0.103 0.000 0.914 18 P CB 0.149 31.867 31.700 0.030 0.000 0.793 19 A N -0.706 122.137 122.820 0.039 0.000 1.897 19 A HA -0.191 4.129 4.320 0.000 0.000 0.215 19 A C 2.275 179.865 177.584 0.009 0.000 1.181 19 A CA 1.818 53.880 52.037 0.041 0.000 0.620 19 A CB -1.184 17.844 19.000 0.046 0.000 0.821 19 A HN 0.126 nan 8.150 nan 0.000 0.443 20 K N -0.328 120.065 120.400 -0.012 0.000 2.103 20 K HA -0.106 4.214 4.320 0.000 0.000 0.207 20 K C 1.826 178.369 176.600 -0.094 0.000 1.048 20 K CA 1.793 58.068 56.287 -0.021 0.000 0.930 20 K CB -0.092 32.396 32.500 -0.020 0.000 0.716 20 K HN 0.441 nan 8.250 nan 0.000 0.444 21 S N -1.063 114.500 115.700 -0.228 0.000 2.499 21 S HA 0.071 4.541 4.470 0.000 0.000 0.225 21 S C 0.309 174.546 174.600 -0.604 0.000 1.050 21 S CA 0.091 57.999 58.200 -0.487 0.000 0.928 21 S CB 0.225 62.812 63.200 -1.023 0.000 0.803 21 S HN 0.331 nan 8.310 nan 0.000 0.506 22 Y N 0.337 120.668 120.300 0.051 0.000 2.707 22 Y HA 0.443 4.993 4.550 -0.000 0.000 0.249 22 Y C 1.807 177.727 175.900 0.034 0.000 1.166 22 Y CA -0.696 57.430 58.100 0.043 0.000 1.184 22 Y CB -0.251 38.187 38.460 -0.037 0.000 1.240 22 Y HN 0.222 nan 8.280 nan 0.000 0.547 23 G N 0.682 109.536 108.800 0.091 0.000 2.464 23 G HA2 0.260 4.220 3.960 0.000 0.000 0.217 23 G HA3 0.260 4.220 3.960 0.000 0.000 0.217 23 G C 0.603 175.539 174.900 0.060 0.000 1.138 23 G CA 0.698 45.845 45.100 0.079 0.000 0.793 23 G HN 0.313 nan 8.290 nan 0.000 0.539 24 A N -0.864 121.945 122.820 -0.019 0.000 3.005 24 A HA 0.565 4.885 4.320 0.000 0.000 0.308 24 A C -1.720 175.833 177.584 -0.051 0.000 1.173 24 A CA -0.483 51.524 52.037 -0.051 0.000 0.796 24 A CB 0.237 19.142 19.000 -0.159 0.000 1.325 24 A HN 0.237 nan 8.150 nan 0.000 0.467 25 Y N 1.402 121.679 120.300 -0.039 0.000 2.361 25 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 25 Y C 0.806 176.700 175.900 -0.010 0.000 0.965 25 Y CA 0.587 58.669 58.100 -0.030 0.000 1.091 25 Y CB 1.480 39.944 38.460 0.007 0.000 1.182 25 Y HN 1.678 nan 8.280 nan 0.000 0.450 26 G N 2.745 111.378 108.800 -0.278 0.000 2.564 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 26 G C 0.562 175.441 174.900 -0.034 0.000 1.242 26 G CA 0.114 45.034 45.100 -0.301 0.000 0.951 26 G HN 0.900 nan 8.290 nan 0.000 0.564 27 c N 0.669 119.248 118.600 -0.035 0.000 2.926 27 c HA 0.347 4.917 4.570 0.000 0.000 0.272 27 c C 1.979 176.125 174.090 0.093 0.000 1.249 27 c CA 0.607 56.981 56.329 0.074 0.000 1.691 27 c CB -1.040 41.508 42.510 0.063 0.000 1.983 27 c HN 0.612 nan 8.230 nan 0.000 0.615 28 N N -0.678 118.083 118.700 0.101 0.000 2.325 28 N HA 0.045 4.785 4.740 0.000 0.000 0.220 28 N C 0.005 175.583 175.510 0.113 0.000 1.176 28 N CA 0.287 53.401 53.050 0.107 0.000 0.861 28 N CB 0.168 38.739 38.487 0.140 0.000 1.230 28 N HN 0.314 nan 8.380 nan 0.000 0.479 29 c N 2.756 121.450 118.600 0.155 0.000 3.025 29 c HA 0.636 5.206 4.570 0.000 0.000 0.547 29 c C 1.109 175.295 174.090 0.160 0.000 1.058 29 c CA -0.662 55.771 56.329 0.172 0.000 1.164 29 c CB -1.562 41.117 42.510 0.282 0.000 1.405 29 c HN 0.291 nan 8.230 nan 0.000 0.610 30 G N -0.040 108.835 108.800 0.124 0.000 2.682 30 G HA2 0.476 4.436 3.960 0.000 0.000 0.290 30 G HA3 0.476 4.436 3.960 0.000 0.000 0.290 30 G C 0.271 175.235 174.900 0.106 0.000 1.425 30 G CA -0.318 44.850 45.100 0.114 0.000 0.807 30 G HN 0.113 nan 8.290 nan 0.000 0.482 31 V N -0.475 119.501 119.914 0.103 0.000 2.358 31 V HA 0.090 4.211 4.120 0.000 0.000 0.246 31 V C 0.837 176.984 176.094 0.088 0.000 1.047 31 V CA 0.893 63.253 62.300 0.099 0.000 1.035 31 V CB -0.560 31.318 31.823 0.092 0.000 0.658 31 V HN 0.368 nan 8.190 nan 0.000 0.452 32 L N 1.214 122.485 121.223 0.080 0.000 2.316 32 L HA 0.791 5.131 4.340 0.000 0.000 0.280 32 L C 0.225 177.129 176.870 0.056 0.000 1.006 32 L CA 0.603 55.482 54.840 0.064 0.000 0.836 32 L CB -0.029 42.063 42.059 0.055 0.000 1.221 32 L HN 0.504 nan 8.230 nan 0.000 0.418 33 G N 4.806 113.633 108.800 0.045 0.000 2.781 33 G HA2 -0.166 3.794 3.960 0.000 0.000 0.683 33 G HA3 -0.166 3.794 3.960 0.000 0.000 0.683 33 G C -0.599 174.313 174.900 0.021 0.000 1.390 33 G CA -0.691 44.425 45.100 0.028 0.000 0.850 33 G HN 0.709 nan 8.290 nan 0.000 0.557 34 R N -0.292 120.203 120.500 -0.009 0.000 2.732 34 R HA 0.729 5.069 4.340 0.000 0.000 0.278 34 R C 0.466 176.790 176.300 0.041 0.000 0.976 34 R CA -0.151 55.933 56.100 -0.027 0.000 0.963 34 R CB 1.965 32.151 30.300 -0.189 0.000 1.150 34 R HN 1.159 nan 8.270 nan 0.000 0.478 35 G N 0.910 109.774 108.800 0.108 0.000 2.660 35 G HA2 0.296 4.256 3.960 0.000 0.000 0.294 35 G HA3 0.296 4.256 3.960 0.000 0.000 0.294 35 G C -1.157 173.859 174.900 0.193 0.000 1.369 35 G CA -0.881 44.294 45.100 0.124 0.000 0.912 35 G HN 0.312 nan 8.290 nan 0.000 0.479 36 K N 1.919 122.405 120.400 0.143 0.000 2.402 36 K HA 0.144 4.464 4.320 0.000 0.000 0.285 36 K C -2.292 174.303 176.600 -0.008 0.000 1.054 36 K CA -0.931 55.406 56.287 0.085 0.000 1.001 36 K CB 0.692 33.215 32.500 0.038 0.000 0.946 36 K HN 0.180 nan 8.250 nan 0.000 0.473 37 P HA -0.157 nan 4.420 nan 0.000 0.263 37 P C 0.273 177.451 177.300 -0.204 0.000 1.162 37 P CA 0.460 63.484 63.100 -0.126 0.000 0.758 37 P CB 0.451 32.041 31.700 -0.184 0.000 0.773 38 K N 1.805 121.996 120.400 -0.348 0.000 2.323 38 K HA 0.074 4.394 4.320 0.000 0.000 0.197 38 K C 0.509 176.812 176.600 -0.496 0.000 1.043 38 K CA 0.966 56.908 56.287 -0.575 0.000 0.997 38 K CB -0.044 31.725 32.500 -1.219 0.000 0.807 38 K HN 0.662 nan 8.250 nan 0.000 0.497 39 D N -2.773 117.438 120.400 -0.315 0.000 2.738 39 D HA 0.158 4.798 4.640 0.000 0.000 0.308 39 D C 0.550 176.819 176.300 -0.052 0.000 1.311 39 D CA -0.083 53.843 54.000 -0.123 0.000 0.799 39 D CB 0.198 40.984 40.800 -0.024 0.000 1.332 39 D HN -0.173 nan 8.370 nan 0.000 0.441 40 A N 0.052 122.868 122.820 -0.007 0.000 1.892 40 A HA -0.171 4.149 4.320 0.000 0.000 0.218 40 A C 1.985 179.566 177.584 -0.006 0.000 1.188 40 A CA 3.041 55.073 52.037 -0.009 0.000 0.631 40 A CB -1.475 17.531 19.000 0.009 0.000 0.822 40 A HN 0.655 nan 8.150 nan 0.000 0.447 41 T N -0.420 114.145 114.554 0.019 0.000 2.720 41 T HA -0.164 4.186 4.350 0.000 0.000 0.268 41 T C 1.729 176.421 174.700 -0.013 0.000 1.037 41 T CA 1.722 63.804 62.100 -0.030 0.000 1.144 41 T CB -0.401 68.357 68.868 -0.182 0.000 0.864 41 T HN 0.548 nan 8.240 nan 0.000 0.444 42 D N 0.493 120.937 120.400 0.073 0.000 2.144 42 D HA -0.022 4.619 4.640 0.000 0.000 0.200 42 D C 2.297 178.626 176.300 0.048 0.000 0.978 42 D CA 0.737 54.794 54.000 0.095 0.000 0.833 42 D CB -0.184 40.619 40.800 0.005 0.000 0.961 42 D HN 0.228 nan 8.370 nan 0.000 0.470 43 R N -0.410 120.084 120.500 -0.010 0.000 2.120 43 R HA -0.111 4.229 4.340 0.000 0.000 0.234 43 R C 2.307 178.624 176.300 0.029 0.000 1.123 43 R CA 1.244 57.325 56.100 -0.032 0.000 0.975 43 R CB -0.324 29.922 30.300 -0.090 0.000 0.866 43 R HN 0.250 nan 8.270 nan 0.000 0.446 44 c N -0.603 117.996 118.600 -0.001 0.000 2.413 44 c HA -0.155 4.415 4.570 0.000 0.000 0.276 44 c C 2.820 176.918 174.090 0.014 0.000 1.236 44 c CA 0.564 56.880 56.329 -0.022 0.000 1.735 44 c CB -0.903 41.547 42.510 -0.100 0.000 2.031 44 c HN 0.665 nan 8.230 nan 0.000 0.474 45 c N -0.831 117.781 118.600 0.020 0.000 2.432 45 c HA -0.087 4.483 4.570 0.000 0.000 0.280 45 c C 2.493 176.648 174.090 0.108 0.000 1.353 45 c CA 0.739 57.094 56.329 0.043 0.000 1.766 45 c CB -1.682 40.857 42.510 0.050 0.000 1.924 45 c HN 0.718 nan 8.230 nan 0.000 0.509 46 Y N 1.835 122.130 120.300 -0.009 0.000 2.133 46 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 46 Y C 2.370 178.257 175.900 -0.022 0.000 1.134 46 Y CA 1.686 59.779 58.100 -0.012 0.000 1.133 46 Y CB -0.769 37.681 38.460 -0.017 0.000 0.987 46 Y HN 0.091 nan 8.280 nan 0.000 0.502 47 V N 0.989 121.114 119.914 0.351 0.000 2.282 47 V HA -0.373 3.747 4.120 0.000 0.000 0.249 47 V C 2.585 178.706 176.094 0.044 0.000 1.057 47 V CA 2.488 64.909 62.300 0.202 0.000 1.032 47 V CB -1.028 30.866 31.823 0.117 0.000 0.645 47 V HN 0.630 nan 8.190 nan 0.000 0.447 48 H N 0.560 119.572 119.070 -0.096 0.000 2.321 48 H HA -0.139 4.417 4.556 0.000 0.000 0.300 48 H C 2.388 177.495 175.328 -0.368 0.000 1.087 48 H CA 1.911 57.810 56.048 -0.248 0.000 1.319 48 H CB 0.122 29.706 29.762 -0.296 0.000 1.379 48 H HN 0.379 nan 8.280 nan 0.000 0.501 49 K N -0.207 120.038 120.400 -0.258 0.000 2.147 49 K HA -0.103 4.217 4.320 0.000 0.000 0.205 49 K C 2.463 178.939 176.600 -0.208 0.000 1.049 49 K CA 1.110 57.233 56.287 -0.272 0.000 0.936 49 K CB -0.040 32.373 32.500 -0.145 0.000 0.722 49 K HN 0.283 nan 8.250 nan 0.000 0.446 50 c N 0.030 118.506 118.600 -0.208 0.000 2.446 50 c HA -0.073 4.497 4.570 0.000 0.000 0.279 50 c C 2.952 176.993 174.090 -0.082 0.000 1.366 50 c CA 0.027 56.266 56.329 -0.149 0.000 1.763 50 c CB -0.805 41.635 42.510 -0.118 0.000 1.929 50 c HN 0.650 nan 8.230 nan 0.000 0.509 51 c N -0.271 118.258 118.600 -0.119 0.000 2.446 51 c HA -0.098 4.472 4.570 0.000 0.000 0.277 51 c C 2.592 176.691 174.090 0.014 0.000 1.275 51 c CA 0.930 57.211 56.329 -0.080 0.000 1.727 51 c CB -1.439 40.978 42.510 -0.155 0.000 2.010 51 c HN 0.649 nan 8.230 nan 0.000 0.486 52 Y N 1.276 121.441 120.300 -0.225 0.000 2.181 52 Y HA 0.017 4.567 4.550 0.000 0.000 0.288 52 Y C 1.871 177.708 175.900 -0.106 0.000 1.146 52 Y CA 1.036 59.030 58.100 -0.177 0.000 1.164 52 Y CB -1.120 37.227 38.460 -0.188 0.000 0.982 52 Y HN 0.437 nan 8.280 nan 0.000 0.515 58 L N 2.996 124.218 121.223 -0.002 0.000 2.312 58 L HA 0.529 4.869 4.340 0.000 0.000 0.281 58 L C -0.363 176.494 176.870 -0.023 0.000 1.070 58 L CA 0.612 55.442 54.840 -0.016 0.000 0.805 58 L CB 1.631 43.669 42.059 -0.035 0.000 1.174 58 L HN 0.375 nan 8.230 nan 0.000 0.434 59 T N -0.409 114.132 114.554 -0.021 0.000 3.143 59 T HA 0.638 4.988 4.350 0.000 0.000 0.312 59 T C 0.155 174.845 174.700 -0.017 0.000 0.986 59 T CA -0.107 61.982 62.100 -0.019 0.000 1.024 59 T CB 1.323 70.183 68.868 -0.013 0.000 1.030 59 T HN 0.935 nan 8.240 nan 0.000 0.448 60 G N 1.279 110.067 108.800 -0.019 0.000 2.318 60 G HA2 0.069 4.029 3.960 0.000 0.000 0.172 60 G HA3 0.069 4.029 3.960 0.000 0.000 0.172 60 G C 0.282 175.174 174.900 -0.015 0.000 1.002 60 G CA 0.297 45.389 45.100 -0.014 0.000 0.697 60 G HN 1.958 nan 8.290 nan 0.000 0.483 68 P HA -0.072 nan 4.420 nan 0.000 0.226 68 P C 0.570 177.647 177.300 -0.371 0.000 1.146 68 P CA 1.107 63.859 63.100 -0.579 0.000 0.773 68 P CB 0.378 31.341 31.700 -1.228 0.000 0.772 69 K N -1.408 118.897 120.400 -0.159 0.000 2.306 69 K HA 0.133 4.453 4.320 0.000 0.000 0.200 69 K C 1.919 178.527 176.600 0.015 0.000 1.083 69 K CA 0.936 57.211 56.287 -0.020 0.000 0.959 69 K CB -0.041 32.465 32.500 0.010 0.000 0.994 69 K HN 0.013 nan 8.250 nan 0.000 0.492 70 K N 1.448 121.844 120.400 -0.007 0.000 2.358 70 K HA 0.088 4.408 4.320 0.000 0.000 0.200 70 K C -0.320 176.276 176.600 -0.007 0.000 1.030 70 K CA 0.270 56.557 56.287 0.001 0.000 1.097 70 K CB 0.069 32.567 32.500 -0.003 0.000 0.862 70 K HN -0.015 nan 8.250 nan 0.000 0.534 71 D N 1.862 122.263 120.400 0.001 0.000 2.380 71 D HA 0.192 4.832 4.640 0.000 0.000 0.230 71 D C -0.336 175.982 176.300 0.031 0.000 1.154 71 D CA -0.287 53.724 54.000 0.019 0.000 0.859 71 D CB 0.752 41.574 40.800 0.035 0.000 1.045 71 D HN 0.218 nan 8.370 nan 0.000 0.495 72 R N 2.715 123.194 120.500 -0.035 0.000 2.389 72 R HA 0.296 4.636 4.340 0.000 0.000 0.295 72 R C -0.292 175.976 176.300 -0.053 0.000 1.075 72 R CA -0.415 55.603 56.100 -0.137 0.000 1.005 72 R CB 0.390 30.582 30.300 -0.181 0.000 0.987 72 R HN 0.451 nan 8.270 nan 0.000 0.452 73 Y N -1.835 118.523 120.300 0.096 0.000 2.630 73 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 73 Y C -0.479 175.505 175.900 0.139 0.000 1.051 73 Y CA -1.502 56.659 58.100 0.103 0.000 1.121 73 Y CB 1.052 39.583 38.460 0.118 0.000 1.299 73 Y HN 0.276 nan 8.280 nan 0.000 0.498 74 S N 1.690 117.609 115.700 0.365 0.000 2.462 74 S HA 0.589 5.059 4.470 0.000 0.000 0.294 74 S C -1.452 173.386 174.600 0.396 0.000 1.144 74 S CA -0.628 57.723 58.200 0.252 0.000 1.088 74 S CB 0.171 63.445 63.200 0.122 0.000 1.009 74 S HN 0.727 nan 8.310 nan 0.000 0.484 75 Y N -0.002 120.450 120.300 0.253 0.000 2.625 75 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 75 Y C -0.784 175.233 175.900 0.195 0.000 1.123 75 Y CA -1.200 57.042 58.100 0.236 0.000 1.046 75 Y CB 0.737 39.395 38.460 0.330 0.000 1.299 75 Y HN 0.607 nan 8.280 nan 0.000 0.464 76 S N 0.914 116.777 115.700 0.270 0.000 2.618 76 S HA 0.383 4.853 4.470 0.000 0.000 0.277 76 S C -1.950 172.888 174.600 0.398 0.000 1.138 76 S CA -0.825 57.463 58.200 0.146 0.000 0.844 76 S CB 1.771 65.026 63.200 0.092 0.000 1.127 76 S HN 1.079 nan 8.310 nan 0.000 0.474 77 W N 2.591 123.952 121.300 0.101 0.000 2.360 77 W HA 0.391 5.051 4.660 0.000 0.000 0.344 77 W C -1.050 175.512 176.519 0.071 0.000 1.025 77 W CA -0.504 56.913 57.345 0.120 0.000 1.480 77 W CB 0.565 30.081 29.460 0.093 0.000 1.350 77 W HN 0.467 nan 8.180 nan 0.000 0.382 78 K N 4.718 125.021 120.400 -0.161 0.000 2.323 78 K HA 0.083 4.403 4.320 0.000 0.000 0.259 78 K C -0.293 176.102 176.600 -0.341 0.000 0.947 78 K CA -0.688 55.494 56.287 -0.176 0.000 0.819 78 K CB 1.485 33.944 32.500 -0.068 0.000 1.109 78 K HN 0.609 nan 8.250 nan 0.000 0.429 79 D N 3.024 123.253 120.400 -0.285 0.000 2.697 79 D HA -0.206 4.434 4.640 0.000 0.000 0.235 79 D C -0.690 175.328 176.300 -0.469 0.000 1.167 79 D CA 0.924 54.761 54.000 -0.271 0.000 0.656 79 D CB -0.848 39.849 40.800 -0.172 0.000 1.025 79 D HN 0.695 nan 8.370 nan 0.000 0.419 80 K N -0.727 119.173 120.400 -0.834 0.000 3.078 80 K HA -0.228 4.092 4.320 0.000 0.000 0.261 80 K C -0.515 175.259 176.600 -1.376 0.000 0.947 80 K CA 1.357 56.831 56.287 -1.355 0.000 0.702 80 K CB -1.701 30.596 32.500 -0.339 0.000 1.318 80 K HN 0.418 nan 8.250 nan 0.000 0.473 81 T N 0.633 114.464 114.554 -1.205 0.000 2.881 81 T HA 0.444 4.794 4.350 0.000 0.000 0.290 81 T C 0.233 174.740 174.700 -0.321 0.000 1.000 81 T CA -0.719 61.033 62.100 -0.581 0.000 0.978 81 T CB 1.384 70.074 68.868 -0.297 0.000 0.997 81 T HN 0.120 nan 8.240 nan 0.000 0.443 82 I N 3.380 123.948 120.570 -0.003 0.000 2.505 82 I HA 0.172 4.342 4.170 0.000 0.000 0.287 82 I C -0.279 175.927 176.117 0.149 0.000 1.104 82 I CA -0.099 61.348 61.300 0.245 0.000 1.387 82 I CB 0.453 38.534 38.000 0.135 0.000 1.404 82 I HN 0.226 nan 8.210 nan 0.000 0.528 83 V N 6.953 127.017 119.914 0.250 0.000 2.350 83 V HA 0.181 4.301 4.120 0.000 0.000 0.285 83 V C 0.031 176.273 176.094 0.246 0.000 1.014 83 V CA -0.719 61.680 62.300 0.165 0.000 0.831 83 V CB 1.304 33.186 31.823 0.099 0.000 1.000 83 V HN 0.792 nan 8.190 nan 0.000 0.433 84 c N 4.363 123.061 118.600 0.164 0.000 2.648 84 c HA 0.424 4.994 4.570 0.000 0.000 0.415 84 c C 1.368 175.546 174.090 0.146 0.000 1.366 84 c CA -0.104 56.329 56.329 0.172 0.000 1.756 84 c CB -0.333 42.196 42.510 0.031 0.000 2.549 84 c HN 1.060 nan 8.230 nan 0.000 0.597 85 G N 4.113 113.026 108.800 0.188 0.000 4.477 85 G HA2 0.447 4.407 3.960 0.000 0.000 0.319 85 G HA3 0.447 4.407 3.960 0.000 0.000 0.319 85 G C -0.280 174.689 174.900 0.114 0.000 1.391 85 G CA -0.003 45.173 45.100 0.126 0.000 1.261 85 G HN 0.749 nan 8.290 nan 0.000 0.556 86 E N 0.107 120.358 120.200 0.085 0.000 2.356 86 E HA 0.213 4.563 4.350 0.000 0.000 0.275 86 E C -0.207 176.416 176.600 0.037 0.000 0.904 86 E CA -0.739 55.703 56.400 0.069 0.000 0.757 86 E CB 2.146 31.890 29.700 0.074 0.000 1.232 86 E HN 0.266 nan 8.360 nan 0.000 0.442 87 N N 1.555 120.275 118.700 0.033 0.000 2.332 87 N HA -0.047 4.693 4.740 0.000 0.000 0.190 87 N C 0.424 175.943 175.510 0.015 0.000 1.117 87 N CA -0.071 52.991 53.050 0.020 0.000 0.883 87 N CB 0.569 39.067 38.487 0.019 0.000 1.089 87 N HN 0.415 nan 8.380 nan 0.000 0.480 91 c N 0.321 118.916 118.600 -0.008 0.000 2.462 91 c HA -0.005 4.565 4.570 0.000 0.000 0.278 91 c C 2.360 176.439 174.090 -0.019 0.000 1.253 91 c CA 0.871 57.192 56.329 -0.013 0.000 1.713 91 c CB -1.221 41.285 42.510 -0.008 0.000 2.049 91 c HN 0.220 nan 8.230 nan 0.000 0.477 92 L N 1.062 122.286 121.223 0.001 0.000 2.046 92 L HA -0.128 4.213 4.340 0.000 0.000 0.208 92 L C 2.600 179.417 176.870 -0.089 0.000 1.077 92 L CA 1.844 56.690 54.840 0.009 0.000 0.747 92 L CB -1.016 41.097 42.059 0.089 0.000 0.896 92 L HN 0.314 nan 8.230 nan 0.000 0.432 93 K N 1.163 121.531 120.400 -0.052 0.000 2.001 93 K HA -0.242 4.078 4.320 0.000 0.000 0.214 93 K C 1.877 178.412 176.600 -0.108 0.000 1.050 93 K CA 1.933 58.178 56.287 -0.071 0.000 0.934 93 K CB -0.337 32.145 32.500 -0.030 0.000 0.718 93 K HN 0.272 nan 8.250 nan 0.000 0.443 94 E N -0.257 119.900 120.200 -0.071 0.000 2.058 94 E HA -0.194 4.156 4.350 0.000 0.000 0.194 94 E C 1.968 178.521 176.600 -0.079 0.000 0.997 94 E CA 1.332 57.696 56.400 -0.060 0.000 0.801 94 E CB -0.304 29.377 29.700 -0.031 0.000 0.746 94 E HN 0.265 nan 8.360 nan 0.000 0.450 95 L N 1.044 122.214 121.223 -0.088 0.000 2.013 95 L HA -0.240 4.100 4.340 0.000 0.000 0.212 95 L C 2.442 179.189 176.870 -0.205 0.000 1.073 95 L CA 1.941 56.740 54.840 -0.068 0.000 0.753 95 L CB -0.889 41.142 42.059 -0.046 0.000 0.890 95 L HN 0.299 nan 8.230 nan 0.000 0.432 96 c N -0.195 118.051 118.600 -0.588 0.000 2.425 96 c HA -0.106 4.464 4.570 0.000 0.000 0.277 96 c C 2.678 176.562 174.090 -0.343 0.000 1.280 96 c CA 0.888 56.635 56.329 -0.971 0.000 1.744 96 c CB -1.027 40.881 42.510 -1.004 0.000 1.989 96 c HN 0.630 nan 8.230 nan 0.000 0.491 97 E N -0.101 119.980 120.200 -0.198 0.000 2.204 97 E HA -0.127 4.223 4.350 0.000 0.000 0.194 97 E C 2.257 178.837 176.600 -0.034 0.000 0.989 97 E CA 1.218 57.562 56.400 -0.093 0.000 0.824 97 E CB -0.611 29.050 29.700 -0.065 0.000 0.756 97 E HN 0.766 nan 8.360 nan 0.000 0.477 98 c N 1.357 119.959 118.600 0.003 0.000 2.462 98 c HA -0.118 4.452 4.570 0.000 0.000 0.278 98 c C 2.228 176.459 174.090 0.235 0.000 1.253 98 c CA 0.658 57.035 56.329 0.080 0.000 1.713 98 c CB -0.707 41.837 42.510 0.057 0.000 2.049 98 c HN 0.441 nan 8.230 nan 0.000 0.477 99 D N 0.621 121.170 120.400 0.248 0.000 2.117 99 D HA -0.163 4.477 4.640 0.000 0.000 0.197 99 D C 2.078 178.364 176.300 -0.025 0.000 0.987 99 D CA 1.246 55.350 54.000 0.173 0.000 0.829 99 D CB -0.525 40.431 40.800 0.259 0.000 0.961 99 D HN 0.577 nan 8.370 nan 0.000 0.460 100 K N 1.136 121.504 120.400 -0.054 0.000 2.009 100 K HA -0.136 4.184 4.320 0.000 0.000 0.210 100 K C 2.138 178.702 176.600 -0.060 0.000 1.049 100 K CA 1.508 57.745 56.287 -0.085 0.000 0.929 100 K CB -0.125 32.325 32.500 -0.084 0.000 0.714 100 K HN 0.002 nan 8.250 nan 0.000 0.440 101 A N 0.781 123.582 122.820 -0.033 0.000 1.940 101 A HA -0.140 4.180 4.320 0.000 0.000 0.219 101 A C 2.264 179.814 177.584 -0.056 0.000 1.176 101 A CA 1.798 53.818 52.037 -0.029 0.000 0.631 101 A CB -0.730 18.267 19.000 -0.005 0.000 0.814 101 A HN 0.287 nan 8.150 nan 0.000 0.446 102 V N -0.658 119.209 119.914 -0.078 0.000 2.407 102 V HA -0.046 4.074 4.120 0.000 0.000 0.245 102 V C 2.819 178.761 176.094 -0.253 0.000 1.041 102 V CA 1.901 64.085 62.300 -0.194 0.000 1.040 102 V CB -0.559 31.001 31.823 -0.438 0.000 0.671 102 V HN 0.602 nan 8.190 nan 0.000 0.455 103 A N 0.022 122.709 122.820 -0.222 0.000 1.877 103 A HA -0.180 4.140 4.320 0.000 0.000 0.216 103 A C 2.120 179.613 177.584 -0.153 0.000 1.186 103 A CA 2.204 54.114 52.037 -0.212 0.000 0.620 103 A CB -0.614 18.301 19.000 -0.142 0.000 0.822 103 A HN 0.546 nan 8.150 nan 0.000 0.443 104 I N -0.900 119.615 120.570 -0.093 0.000 2.099 104 I HA -0.342 3.828 4.170 0.000 0.000 0.239 104 I C 2.750 178.822 176.117 -0.075 0.000 1.066 104 I CA 1.506 62.773 61.300 -0.055 0.000 1.324 104 I CB -0.546 37.433 38.000 -0.036 0.000 1.037 104 I HN 0.581 nan 8.210 nan 0.000 0.401 105 c N 1.430 119.977 118.600 -0.089 0.000 2.376 105 c HA -0.219 4.351 4.570 0.000 0.000 0.275 105 c C 2.815 176.838 174.090 -0.113 0.000 1.200 105 c CA 1.245 57.523 56.329 -0.085 0.000 1.756 105 c CB -1.141 41.318 42.510 -0.086 0.000 2.050 105 c HN 0.411 nan 8.230 nan 0.000 0.460 106 L N 0.479 121.580 121.223 -0.203 0.000 2.043 106 L HA -0.170 4.170 4.340 0.000 0.000 0.212 106 L C 3.091 179.871 176.870 -0.150 0.000 1.075 106 L CA 1.943 56.610 54.840 -0.288 0.000 0.752 106 L CB -0.899 40.751 42.059 -0.680 0.000 0.891 106 L HN 0.432 nan 8.230 nan 0.000 0.432 107 R N 0.928 121.357 120.500 -0.119 0.000 2.066 107 R HA -0.172 4.168 4.340 0.000 0.000 0.232 107 R C 1.969 178.258 176.300 -0.019 0.000 1.131 107 R CA 1.780 57.852 56.100 -0.047 0.000 0.955 107 R CB -0.251 30.034 30.300 -0.025 0.000 0.851 107 R HN 0.467 nan 8.270 nan 0.000 0.432 108 E N 0.093 120.278 120.200 -0.025 0.000 2.267 108 E HA -0.127 4.223 4.350 0.000 0.000 0.197 108 E C 0.790 177.392 176.600 0.004 0.000 0.998 108 E CA 0.793 57.187 56.400 -0.010 0.000 0.830 108 E CB -0.025 29.664 29.700 -0.017 0.000 0.751 108 E HN 0.366 nan 8.360 nan 0.000 0.491 109 N N 0.189 118.892 118.700 0.006 0.000 2.238 109 N HA 0.117 4.857 4.740 0.000 0.000 0.222 109 N C 1.145 176.711 175.510 0.093 0.000 1.133 109 N CA 0.043 53.116 53.050 0.039 0.000 0.854 109 N CB 0.601 39.103 38.487 0.025 0.000 1.041 109 N HN 0.162 nan 8.380 nan 0.000 0.510 110 L N 0.135 121.405 121.223 0.078 0.000 2.131 110 L HA -0.059 4.281 4.340 0.000 0.000 0.210 110 L C 2.454 179.397 176.870 0.123 0.000 1.092 110 L CA 1.209 56.108 54.840 0.099 0.000 0.759 110 L CB -0.583 41.489 42.059 0.021 0.000 0.903 110 L HN 0.201 nan 8.230 nan 0.000 0.435 111 G N -0.276 108.574 108.800 0.083 0.000 2.469 111 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 111 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 111 G C 1.475 176.438 174.900 0.105 0.000 1.136 111 G CA 1.525 46.672 45.100 0.077 0.000 0.759 111 G HN 0.475 nan 8.290 nan 0.000 0.562 112 T N -3.590 111.039 114.554 0.125 0.000 3.105 112 T HA 0.258 4.608 4.350 0.000 0.000 0.253 112 T C 0.534 175.359 174.700 0.208 0.000 1.047 112 T CA -0.747 61.435 62.100 0.137 0.000 0.944 112 T CB -0.203 68.727 68.868 0.104 0.000 1.016 112 T HN 0.181 nan 8.240 nan 0.000 0.544 113 Y N 3.149 123.512 120.300 0.106 0.000 2.632 113 Y HA 0.323 4.873 4.550 0.000 0.000 0.329 113 Y C 0.068 176.094 175.900 0.210 0.000 1.174 113 Y CA -0.515 57.676 58.100 0.150 0.000 1.469 113 Y CB 0.227 38.712 38.460 0.042 0.000 1.242 113 Y HN 0.143 nan 8.280 nan 0.000 0.540 114 N N 6.015 124.740 118.700 0.041 0.000 2.443 114 N HA 0.135 4.875 4.740 0.000 0.000 0.269 114 N C 0.082 175.490 175.510 -0.171 0.000 0.985 114 N CA -0.418 52.622 53.050 -0.017 0.000 0.921 114 N CB 1.260 39.691 38.487 -0.093 0.000 1.195 114 N HN 0.743 nan 8.380 nan 0.000 0.492 115 K N 2.264 122.648 120.400 -0.027 0.000 2.442 115 K HA -0.101 4.219 4.320 0.000 0.000 0.198 115 K C 1.547 178.081 176.600 -0.109 0.000 1.044 115 K CA 0.782 57.079 56.287 0.016 0.000 0.948 115 K CB 0.003 32.579 32.500 0.126 0.000 0.762 115 K HN 0.489 nan 8.250 nan 0.000 0.472 116 L N -2.306 118.773 121.223 -0.240 0.000 2.201 116 L HA -0.079 4.261 4.340 0.000 0.000 0.212 116 L C 1.630 178.302 176.870 -0.330 0.000 1.105 116 L CA 1.494 56.158 54.840 -0.292 0.000 0.775 116 L CB -1.123 40.692 42.059 -0.406 0.000 0.913 116 L HN -0.060 nan 8.230 nan 0.000 0.440 117 Y N 0.770 120.834 120.300 -0.393 0.000 2.578 117 Y HA 0.195 4.745 4.550 0.000 0.000 0.297 117 Y C 1.068 176.613 175.900 -0.591 0.000 1.176 117 Y CA -0.483 57.244 58.100 -0.621 0.000 1.315 117 Y CB -0.693 37.034 38.460 -1.221 0.000 1.031 117 Y HN 0.191 nan 8.280 nan 0.000 0.524 118 R N -0.211 120.149 120.500 -0.235 0.000 2.491 118 R HA 0.046 4.386 4.340 0.000 0.000 0.283 118 R C -0.448 175.846 176.300 -0.010 0.000 1.072 118 R CA -0.227 55.763 56.100 -0.183 0.000 1.048 118 R CB 0.005 30.248 30.300 -0.096 0.000 0.983 118 R HN 0.256 nan 8.270 nan 0.000 0.450 119 Y N -0.804 119.543 120.300 0.078 0.000 3.825 119 Y HA -0.337 4.213 4.550 0.000 0.000 0.221 119 Y C 0.412 176.375 175.900 0.105 0.000 1.195 119 Y CA 0.818 58.968 58.100 0.083 0.000 1.699 119 Y CB -2.317 36.176 38.460 0.056 0.000 1.531 119 Y HN 0.641 nan 8.280 nan 0.000 0.640 120 H N 1.833 120.969 119.070 0.110 0.000 3.046 120 H HA 0.158 4.714 4.556 0.000 0.000 0.303 120 H C 0.145 175.589 175.328 0.194 0.000 1.002 120 H CA -0.381 55.756 56.048 0.149 0.000 1.460 120 H CB 0.567 30.383 29.762 0.090 0.000 1.493 120 H HN 0.108 nan 8.280 nan 0.000 0.559 121 L N 5.871 127.048 121.223 -0.078 0.000 2.499 121 L HA -0.097 4.243 4.340 0.000 0.000 0.273 121 L C 1.793 178.588 176.870 -0.124 0.000 1.195 121 L CA 0.471 55.262 54.840 -0.082 0.000 0.882 121 L CB 0.258 42.218 42.059 -0.164 0.000 1.133 121 L HN 0.688 nan 8.230 nan 0.000 0.483 122 K N 4.160 124.537 120.400 -0.039 0.000 2.160 122 K HA -0.070 4.250 4.320 0.000 0.000 0.206 122 K C -1.546 175.017 176.600 -0.061 0.000 1.047 122 K CA 0.766 57.058 56.287 0.009 0.000 0.930 122 K CB -0.904 31.602 32.500 0.009 0.000 0.720 122 K HN 0.434 nan 8.250 nan 0.000 0.450 126 c N 2.348 121.114 118.600 0.278 0.000 2.341 126 c HA 0.786 5.356 4.570 0.000 0.000 0.338 126 c C 0.912 175.077 174.090 0.125 0.000 1.257 126 c CA -0.456 56.003 56.329 0.217 0.000 1.883 126 c CB 0.515 43.137 42.510 0.187 0.000 2.334 126 c HN 0.406 nan 8.230 nan 0.000 0.524 130 A N 2.869 125.754 122.820 0.108 0.000 2.466 130 A HA 0.167 4.487 4.320 0.000 0.000 0.238 130 A C -0.145 177.539 177.584 0.167 0.000 1.074 130 A CA 0.183 52.340 52.037 0.201 0.000 0.774 130 A CB -0.028 19.140 19.000 0.278 0.000 1.015 130 A HN 0.681 nan 8.150 nan 0.000 0.498 131 D N 0.367 120.903 120.400 0.227 0.000 2.325 131 D HA 0.266 4.906 4.640 0.000 0.000 0.237 131 D C -0.432 175.949 176.300 0.136 0.000 1.328 131 D CA 0.424 54.520 54.000 0.160 0.000 0.918 131 D CB 0.249 41.148 40.800 0.165 0.000 1.156 131 D HN 0.490 nan 8.370 nan 0.000 0.485 132 D N -0.751 119.702 120.400 0.088 0.000 2.225 132 D HA 0.224 4.864 4.640 0.000 0.000 0.249 132 D C -0.104 176.229 176.300 0.055 0.000 1.052 132 D CA -0.510 53.516 54.000 0.043 0.000 0.909 132 D CB 0.791 41.607 40.800 0.028 0.000 1.186 132 D HN 0.280 nan 8.370 nan 0.000 0.431 133 c N 0.000 118.602 118.600 0.003 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.335 56.329 0.010 0.000 1.963 133 c CB 0.000 42.481 42.510 -0.049 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568