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 1z76_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLWQFGKMIN YVMXGESGVL QYLSYGcYcG LGGQGQPTDA TDRccFVHDc DATA SEQUENCE cYGXXXKVTG cXXXXXDPKI DSYTYSKKNG DVVcGGDDXP cKKQIcEcDR DATA SEQUENCE VATTcFRDNK DTYDIKYWFY GAKXNcQEKS EPc 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 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 L N -0.079 121.102 121.223 -0.070 0.000 2.265 2 L HA -0.017 4.324 4.340 0.001 0.000 0.215 2 L C 1.982 178.877 176.870 0.041 0.000 1.117 2 L CA 1.444 56.286 54.840 0.004 0.000 0.782 2 L CB -0.527 41.465 42.059 -0.112 0.000 0.914 2 L HN 0.760 nan 8.230 nan 0.000 0.441 3 W N 0.228 121.593 121.300 0.109 0.000 2.358 3 W HA -0.177 4.483 4.660 0.000 0.000 0.303 3 W C 2.674 179.252 176.519 0.098 0.000 1.208 3 W CA 0.379 57.777 57.345 0.088 0.000 1.274 3 W CB -0.339 29.150 29.460 0.049 0.000 1.138 3 W HN 0.136 nan 8.180 nan 0.000 0.515 4 Q N -0.690 119.277 119.800 0.279 0.000 2.119 4 Q HA -0.186 4.154 4.340 0.001 0.000 0.201 4 Q C 2.130 178.279 176.000 0.249 0.000 0.972 4 Q CA 1.286 57.203 55.803 0.189 0.000 0.847 4 Q CB -0.594 28.099 28.738 -0.075 0.000 0.903 4 Q HN 0.251 nan 8.270 nan 0.000 0.433 5 F N 1.000 121.021 119.950 0.119 0.000 2.134 5 F HA -0.060 4.467 4.527 0.000 0.000 0.299 5 F C 2.018 177.886 175.800 0.113 0.000 1.097 5 F CA 1.563 59.637 58.000 0.122 0.000 1.264 5 F CB -0.779 38.316 39.000 0.158 0.000 1.001 5 F HN 0.005 nan 8.300 nan 0.000 0.479 6 G N 0.359 109.249 108.800 0.151 0.000 2.418 6 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 6 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 6 G C 1.822 176.776 174.900 0.091 0.000 1.158 6 G CA 0.513 45.649 45.100 0.060 0.000 0.771 6 G HN 0.180 nan 8.290 nan 0.000 0.545 7 K N -0.169 120.327 120.400 0.160 0.000 2.148 7 K HA 0.088 4.409 4.320 0.001 0.000 0.204 7 K C 2.340 179.043 176.600 0.172 0.000 1.050 7 K CA 0.624 57.016 56.287 0.175 0.000 0.942 7 K CB -0.373 32.258 32.500 0.220 0.000 0.724 7 K HN 0.383 nan 8.250 nan 0.000 0.446 8 M N 0.344 120.021 119.600 0.129 0.000 2.156 8 M HA -0.086 4.394 4.480 0.001 0.000 0.264 8 M C 2.008 178.365 176.300 0.096 0.000 1.067 8 M CA 1.305 56.668 55.300 0.104 0.000 1.131 8 M CB -0.010 32.621 32.600 0.052 0.000 1.368 8 M HN -0.005 nan 8.290 nan 0.000 0.416 9 I N 0.494 121.056 120.570 -0.013 0.000 2.226 9 I HA -0.333 3.838 4.170 0.001 0.000 0.245 9 I C 1.790 177.917 176.117 0.017 0.000 1.100 9 I CA 1.029 62.291 61.300 -0.063 0.000 1.374 9 I CB -0.696 37.180 38.000 -0.207 0.000 1.057 9 I HN 0.349 nan 8.210 nan 0.000 0.413 10 N N 0.184 118.920 118.700 0.060 0.000 2.244 10 N HA -0.220 4.520 4.740 0.001 0.000 0.183 10 N C 1.762 177.337 175.510 0.108 0.000 1.016 10 N CA 1.158 54.255 53.050 0.078 0.000 0.866 10 N CB -0.462 38.079 38.487 0.091 0.000 0.980 10 N HN 0.399 nan 8.380 nan 0.000 0.430 11 Y N 1.309 121.634 120.300 0.041 0.000 2.242 11 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 11 Y C 2.031 177.949 175.900 0.031 0.000 1.137 11 Y CA 1.141 59.271 58.100 0.050 0.000 1.181 11 Y CB -0.075 38.436 38.460 0.085 0.000 0.989 11 Y HN -0.184 nan 8.280 nan 0.000 0.527 12 V N -0.029 119.913 119.914 0.046 0.000 2.599 12 V HA -0.108 4.013 4.120 0.001 0.000 0.245 12 V C 1.052 177.110 176.094 -0.059 0.000 1.046 12 V CA 0.829 63.108 62.300 -0.037 0.000 1.065 12 V CB -0.364 31.484 31.823 0.042 0.000 0.703 12 V HN 0.183 nan 8.190 nan 0.000 0.464 16 E N -0.624 119.574 120.200 -0.002 0.000 2.209 16 E HA -0.031 4.319 4.350 0.001 0.000 0.196 16 E C 2.025 178.634 176.600 0.015 0.000 0.993 16 E CA 2.243 58.650 56.400 0.012 0.000 0.819 16 E CB -0.281 nan 29.700 nan 0.000 0.745 16 E HN 0.617 nan 8.360 nan 0.000 0.477 17 S N -0.686 115.012 115.700 -0.004 0.000 2.572 17 S HA 0.346 4.816 4.470 0.001 0.000 0.228 17 S C 2.029 176.634 174.600 0.009 0.000 0.963 17 S CA 0.071 58.267 58.200 -0.007 0.000 0.939 17 S CB 0.531 63.698 63.200 -0.054 0.000 0.804 17 S HN 0.698 nan 8.310 nan 0.000 0.480 18 G N 2.014 110.835 108.800 0.034 0.000 2.491 18 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 18 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 18 G C 1.379 176.359 174.900 0.132 0.000 1.180 18 G CA 1.232 46.384 45.100 0.086 0.000 0.774 18 G HN 0.427 nan 8.290 nan 0.000 0.562 19 V N 0.722 120.692 119.914 0.092 0.000 2.332 19 V HA -0.148 3.972 4.120 0.001 0.000 0.248 19 V C 2.714 178.900 176.094 0.154 0.000 1.055 19 V CA 1.695 64.056 62.300 0.101 0.000 1.038 19 V CB -0.518 31.361 31.823 0.093 0.000 0.651 19 V HN 0.340 nan 8.190 nan 0.000 0.450 20 L N -0.016 121.306 121.223 0.166 0.000 2.083 20 L HA -0.201 4.139 4.340 0.001 0.000 0.209 20 L C 2.404 179.477 176.870 0.339 0.000 1.083 20 L CA 1.890 56.889 54.840 0.265 0.000 0.752 20 L CB -0.644 41.551 42.059 0.227 0.000 0.899 20 L HN 0.365 nan 8.230 nan 0.000 0.433 21 Q N -2.091 117.774 119.800 0.108 0.000 2.297 21 Q HA -0.126 4.214 4.340 0.001 0.000 0.204 21 Q C 1.014 176.899 176.000 -0.191 0.000 0.962 21 Q CA 1.445 57.187 55.803 -0.101 0.000 0.879 21 Q CB 0.034 28.497 28.738 -0.458 0.000 0.947 21 Q HN 0.606 nan 8.270 nan 0.000 0.462 22 Y N -1.195 119.126 120.300 0.036 0.000 2.500 22 Y HA 0.147 4.698 4.550 0.002 0.000 0.246 22 Y C 1.404 177.273 175.900 -0.052 0.000 1.146 22 Y CA -0.341 57.690 58.100 -0.115 0.000 1.230 22 Y CB 0.407 38.586 38.460 -0.468 0.000 1.214 22 Y HN 0.030 nan 8.280 nan 0.000 0.526 23 L N -0.749 120.532 121.223 0.097 0.000 2.201 23 L HA 0.008 4.348 4.340 0.001 0.000 0.212 23 L C 0.535 177.332 176.870 -0.121 0.000 1.105 23 L CA 1.256 56.114 54.840 0.030 0.000 0.775 23 L CB 0.286 42.395 42.059 0.083 0.000 0.913 23 L HN 0.085 nan 8.230 nan 0.000 0.440 24 S N -1.423 114.075 115.700 -0.338 0.000 2.680 24 S HA 0.359 4.830 4.470 0.001 0.000 0.262 24 S C -1.666 172.711 174.600 -0.371 0.000 1.138 24 S CA -0.497 57.386 58.200 -0.529 0.000 1.072 24 S CB 0.536 63.039 63.200 -1.162 0.000 1.097 24 S HN 0.178 nan 8.310 nan 0.000 0.468 25 Y N 3.823 123.989 120.300 -0.222 0.000 2.441 25 Y HA 0.544 5.095 4.550 0.002 0.000 0.334 25 Y C 0.408 176.251 175.900 -0.094 0.000 1.061 25 Y CA 0.643 58.667 58.100 -0.127 0.000 1.032 25 Y CB 1.270 39.669 38.460 -0.101 0.000 1.266 25 Y HN 1.094 nan 8.280 nan 0.000 0.441 26 G N 2.483 111.079 108.800 -0.341 0.000 2.574 26 G HA2 -0.331 3.629 3.960 0.001 0.000 0.282 26 G HA3 -0.331 3.629 3.960 0.001 0.000 0.282 26 G C 0.692 175.577 174.900 -0.026 0.000 1.257 26 G CA 0.167 45.067 45.100 -0.334 0.000 0.956 26 G HN 1.001 nan 8.290 nan 0.000 0.560 27 c N -1.160 117.440 118.600 -0.000 0.000 2.780 27 c HA 0.446 5.017 4.570 0.001 0.000 0.267 27 c C 1.883 175.812 174.090 -0.269 0.000 1.266 27 c CA 1.222 57.515 56.329 -0.059 0.000 1.709 27 c CB -1.066 41.408 42.510 -0.061 0.000 1.975 27 c HN 0.490 nan 8.230 nan 0.000 0.582 28 Y N -1.448 118.917 120.300 0.109 0.000 2.423 28 Y HA 0.247 4.798 4.550 0.002 0.000 0.257 28 Y C 1.383 177.378 175.900 0.159 0.000 1.087 28 Y CA -0.330 57.861 58.100 0.151 0.000 1.258 28 Y CB -0.118 38.473 38.460 0.218 0.000 1.237 28 Y HN 0.080 nan 8.280 nan 0.000 0.517 29 c N 2.399 121.154 118.600 0.259 0.000 2.540 29 c HA 0.664 5.235 4.570 0.001 0.000 0.377 29 c C 1.064 175.236 174.090 0.137 0.000 1.274 29 c CA 0.325 56.793 56.329 0.233 0.000 1.718 29 c CB -1.305 41.347 42.510 0.238 0.000 2.391 29 c HN 0.711 nan 8.230 nan 0.000 0.565 30 G N 2.683 111.583 108.800 0.167 0.000 2.369 30 G HA2 0.299 4.259 3.960 0.001 0.000 0.293 30 G HA3 0.299 4.259 3.960 0.001 0.000 0.293 30 G C -1.655 173.342 174.900 0.162 0.000 1.301 30 G CA -0.972 44.204 45.100 0.126 0.000 0.913 30 G HN 0.549 nan 8.290 nan 0.000 0.540 31 L N 1.711 123.015 121.223 0.135 0.000 2.313 31 L HA 0.604 4.944 4.340 0.001 0.000 0.282 31 L C 1.171 178.106 176.870 0.107 0.000 1.092 31 L CA 2.125 57.052 54.840 0.144 0.000 0.831 31 L CB 0.389 42.518 42.059 0.116 0.000 1.159 31 L HN 2.612 nan 8.230 nan 0.000 0.442 32 G N 2.827 111.701 108.800 0.123 0.000 2.760 32 G HA2 0.383 4.343 3.960 0.001 0.000 0.246 32 G HA3 0.383 4.343 3.960 0.001 0.000 0.246 32 G C -0.173 174.767 174.900 0.067 0.000 1.359 32 G CA -0.281 44.876 45.100 0.094 0.000 0.861 32 G HN 1.753 nan 8.290 nan 0.000 0.541 33 G N -1.436 107.361 108.800 -0.006 0.000 2.328 33 G HA2 0.799 4.759 3.960 0.001 0.000 0.299 33 G HA3 0.799 4.759 3.960 0.001 0.000 0.299 33 G C -0.949 173.781 174.900 -0.284 0.000 1.435 33 G CA 0.819 45.770 45.100 -0.249 0.000 0.865 33 G HN 2.209 nan 8.290 nan 0.000 0.601 34 Q N -0.768 118.738 119.800 -0.489 0.000 2.534 34 Q HA 0.731 5.072 4.340 0.001 0.000 0.290 34 Q C 0.480 176.393 176.000 -0.143 0.000 0.991 34 Q CA -0.177 55.516 55.803 -0.183 0.000 0.783 34 Q CB 1.842 30.540 28.738 -0.067 0.000 1.470 34 Q HN 2.661 nan 8.270 nan 0.000 0.406 35 G N 0.867 109.706 108.800 0.065 0.000 2.498 35 G HA2 -0.244 3.717 3.960 0.001 0.000 0.251 35 G HA3 -0.244 3.717 3.960 0.001 0.000 0.251 35 G C -0.993 174.020 174.900 0.190 0.000 1.170 35 G CA 0.058 45.212 45.100 0.092 0.000 0.944 35 G HN 0.746 nan 8.290 nan 0.000 0.567 36 Q N 0.896 120.776 119.800 0.133 0.000 2.365 36 Q HA 0.560 4.901 4.340 0.001 0.000 0.269 36 Q C -2.587 173.459 176.000 0.077 0.000 1.061 36 Q CA -1.691 54.154 55.803 0.069 0.000 0.816 36 Q CB 2.377 31.111 28.738 -0.007 0.000 1.325 36 Q HN 0.433 nan 8.270 nan 0.000 0.446 37 P HA -0.049 nan 4.420 nan 0.000 0.268 37 P C 0.498 177.733 177.300 -0.109 0.000 1.205 37 P CA 0.061 63.150 63.100 -0.017 0.000 0.771 37 P CB 0.797 32.415 31.700 -0.137 0.000 0.858 38 T N -1.578 112.849 114.554 -0.212 0.000 2.896 38 T HA -0.009 4.341 4.350 0.001 0.000 0.263 38 T C 0.462 174.940 174.700 -0.369 0.000 1.050 38 T CA 1.084 62.911 62.100 -0.456 0.000 1.140 38 T CB -0.397 67.803 68.868 -1.115 0.000 0.877 38 T HN 0.571 nan 8.240 nan 0.000 0.457 39 D N -0.739 119.530 120.400 -0.219 0.000 2.970 39 D HA 0.547 5.187 4.640 0.001 0.000 0.344 39 D C 1.240 177.545 176.300 0.008 0.000 1.365 39 D CA -0.139 53.819 54.000 -0.068 0.000 0.910 39 D CB 0.788 41.586 40.800 -0.003 0.000 1.445 39 D HN 0.085 nan 8.370 nan 0.000 0.532 40 A N -0.316 122.533 122.820 0.048 0.000 1.902 40 A HA -0.056 4.265 4.320 0.001 0.000 0.217 40 A C 1.958 179.603 177.584 0.100 0.000 1.181 40 A CA 2.587 54.663 52.037 0.065 0.000 0.623 40 A CB -1.320 17.721 19.000 0.068 0.000 0.818 40 A HN 0.593 nan 8.150 nan 0.000 0.443 41 T N -0.280 114.342 114.554 0.113 0.000 2.746 41 T HA -0.136 4.215 4.350 0.001 0.000 0.267 41 T C 1.709 176.505 174.700 0.158 0.000 1.039 41 T CA 1.635 63.802 62.100 0.110 0.000 1.142 41 T CB -0.387 68.415 68.868 -0.109 0.000 0.866 41 T HN 0.550 nan 8.240 nan 0.000 0.444 42 D N 0.681 121.193 120.400 0.187 0.000 2.178 42 D HA -0.061 4.580 4.640 0.001 0.000 0.201 42 D C 2.241 178.660 176.300 0.198 0.000 0.980 42 D CA 0.763 54.900 54.000 0.227 0.000 0.842 42 D CB -0.142 40.742 40.800 0.141 0.000 0.948 42 D HN 0.248 nan 8.370 nan 0.000 0.472 43 R N -0.610 119.965 120.500 0.125 0.000 2.115 43 R HA -0.075 4.265 4.340 0.001 0.000 0.230 43 R C 2.160 178.552 176.300 0.153 0.000 1.111 43 R CA 1.262 57.426 56.100 0.106 0.000 0.976 43 R CB -0.382 29.942 30.300 0.041 0.000 0.870 43 R HN 0.233 nan 8.270 nan 0.000 0.445 44 c N -0.445 118.249 118.600 0.158 0.000 2.413 44 c HA -0.132 4.439 4.570 0.001 0.000 0.276 44 c C 2.737 176.908 174.090 0.135 0.000 1.248 44 c CA 0.501 56.901 56.329 0.118 0.000 1.742 44 c CB -0.922 41.684 42.510 0.159 0.000 2.017 44 c HN 0.671 nan 8.230 nan 0.000 0.481 45 c N -0.298 118.456 118.600 0.258 0.000 2.446 45 c HA -0.021 4.550 4.570 0.001 0.000 0.279 45 c C 2.358 176.580 174.090 0.220 0.000 1.366 45 c CA 0.290 56.787 56.329 0.279 0.000 1.763 45 c CB -1.688 41.046 42.510 0.372 0.000 1.929 45 c HN 0.676 nan 8.230 nan 0.000 0.509 46 F N 1.838 121.777 119.950 -0.018 0.000 2.113 46 F HA -0.091 4.436 4.527 0.000 0.000 0.297 46 F C 2.194 177.891 175.800 -0.172 0.000 1.103 46 F CA 1.594 59.420 58.000 -0.289 0.000 1.248 46 F CB -0.511 38.188 39.000 -0.501 0.000 0.999 46 F HN 0.018 nan 8.300 nan 0.000 0.475 47 V N 0.570 120.405 119.914 -0.133 0.000 2.407 47 V HA -0.330 3.790 4.120 0.001 0.000 0.248 47 V C 2.589 178.559 176.094 -0.206 0.000 1.055 47 V CA 2.312 64.496 62.300 -0.192 0.000 1.049 47 V CB -1.117 30.676 31.823 -0.050 0.000 0.662 47 V HN 0.539 nan 8.190 nan 0.000 0.455 48 H N 0.008 118.929 119.070 -0.248 0.000 2.353 48 H HA -0.176 4.381 4.556 0.001 0.000 0.300 48 H C 2.091 177.171 175.328 -0.413 0.000 1.090 48 H CA 1.972 57.809 56.048 -0.352 0.000 1.327 48 H CB 0.126 29.692 29.762 -0.327 0.000 1.383 48 H HN 0.399 nan 8.280 nan 0.000 0.508 49 D N -0.098 120.129 120.400 -0.288 0.000 2.117 49 D HA -0.115 4.526 4.640 0.001 0.000 0.198 49 D C 2.485 178.631 176.300 -0.256 0.000 0.982 49 D CA 0.971 54.828 54.000 -0.239 0.000 0.828 49 D CB -0.579 40.185 40.800 -0.060 0.000 0.967 49 D HN 0.347 nan 8.370 nan 0.000 0.464 50 c N -0.139 118.237 118.600 -0.373 0.000 2.422 50 c HA -0.103 4.467 4.570 0.001 0.000 0.279 50 c C 2.992 176.959 174.090 -0.206 0.000 1.305 50 c CA -0.004 56.130 56.329 -0.325 0.000 1.757 50 c CB -0.936 41.301 42.510 -0.455 0.000 1.962 50 c HN 0.494 nan 8.230 nan 0.000 0.499 51 c N -0.231 118.235 118.600 -0.223 0.000 2.453 51 c HA -0.100 4.471 4.570 0.001 0.000 0.277 51 c C 2.647 176.703 174.090 -0.056 0.000 1.262 51 c CA 0.910 57.144 56.329 -0.159 0.000 1.718 51 c CB -1.449 40.938 42.510 -0.206 0.000 2.031 51 c HN 0.647 nan 8.230 nan 0.000 0.480 52 Y N 1.461 121.593 120.300 -0.280 0.000 2.333 52 Y HA 0.123 4.673 4.550 0.001 0.000 0.290 52 Y C 2.046 177.854 175.900 -0.154 0.000 1.144 52 Y CA 0.522 58.480 58.100 -0.237 0.000 1.228 52 Y CB -1.569 36.724 38.460 -0.278 0.000 0.985 52 Y HN 0.432 nan 8.280 nan 0.000 0.542 58 V N 3.495 123.380 119.914 -0.048 0.000 2.508 58 V HA 0.158 4.279 4.120 0.001 0.000 0.281 58 V C 0.213 176.274 176.094 -0.056 0.000 1.041 58 V CA 0.422 62.686 62.300 -0.060 0.000 1.016 58 V CB 0.869 32.635 31.823 -0.095 0.000 0.984 58 V HN 0.307 nan 8.190 nan 0.000 0.478 59 T N 1.361 115.888 114.554 -0.045 0.000 2.881 59 T HA 0.690 5.040 4.350 0.001 0.000 0.291 59 T C 0.600 175.280 174.700 -0.034 0.000 0.990 59 T CA 0.065 62.142 62.100 -0.038 0.000 0.976 59 T CB 1.624 70.475 68.868 -0.029 0.000 0.970 59 T HN 1.311 nan 8.240 nan 0.000 0.438 60 G N 1.152 109.932 108.800 -0.034 0.000 2.253 60 G HA2 -0.155 3.806 3.960 0.001 0.000 0.209 60 G HA3 -0.155 3.806 3.960 0.001 0.000 0.209 60 G C 0.336 175.218 174.900 -0.029 0.000 0.997 60 G CA 0.175 45.258 45.100 -0.027 0.000 0.640 60 G HN 1.698 nan 8.290 nan 0.000 0.496 68 P HA -0.062 nan 4.420 nan 0.000 0.222 68 P C 1.237 178.368 177.300 -0.282 0.000 1.147 68 P CA 0.822 63.649 63.100 -0.456 0.000 0.790 68 P CB 0.480 31.502 31.700 -1.129 0.000 0.780 69 K N 0.271 120.558 120.400 -0.188 0.000 2.044 69 K HA -0.047 4.273 4.320 0.001 0.000 0.204 69 K C 1.858 178.393 176.600 -0.108 0.000 1.049 69 K CA 1.305 57.520 56.287 -0.119 0.000 0.945 69 K CB -0.197 32.250 32.500 -0.088 0.000 0.724 69 K HN 0.175 nan 8.250 nan 0.000 0.440 70 I N -2.457 118.071 120.570 -0.069 0.000 3.939 70 I HA 0.197 4.368 4.170 0.001 0.000 0.313 70 I C -0.472 175.650 176.117 0.009 0.000 1.274 70 I CA -0.426 60.866 61.300 -0.013 0.000 1.301 70 I CB 0.164 38.173 38.000 0.014 0.000 1.105 70 I HN -0.207 nan 8.210 nan 0.000 0.427 71 D N 3.222 123.611 120.400 -0.018 0.000 2.351 71 D HA 0.244 4.884 4.640 0.001 0.000 0.251 71 D C -0.220 176.066 176.300 -0.023 0.000 1.137 71 D CA 0.289 54.286 54.000 -0.006 0.000 0.879 71 D CB 1.655 42.451 40.800 -0.006 0.000 1.181 71 D HN 0.137 nan 8.370 nan 0.000 0.448 72 S N 1.618 117.306 115.700 -0.020 0.000 2.545 72 S HA 0.330 4.801 4.470 0.001 0.000 0.275 72 S C -0.158 174.435 174.600 -0.011 0.000 1.299 72 S CA -0.685 57.466 58.200 -0.082 0.000 1.048 72 S CB 0.306 63.487 63.200 -0.031 0.000 0.938 72 S HN 0.338 nan 8.310 nan 0.000 0.496 73 Y N 0.043 120.399 120.300 0.094 0.000 2.679 73 Y HA 0.806 5.357 4.550 0.002 0.000 0.331 73 Y C 0.064 176.041 175.900 0.130 0.000 1.183 73 Y CA -1.534 56.619 58.100 0.089 0.000 1.290 73 Y CB -0.173 38.329 38.460 0.070 0.000 1.489 73 Y HN 0.344 nan 8.280 nan 0.000 0.583 74 T N 1.961 116.770 114.554 0.426 0.000 2.786 74 T HA 0.519 4.870 4.350 0.001 0.000 0.283 74 T C -1.578 173.333 174.700 0.351 0.000 0.992 74 T CA -0.569 61.706 62.100 0.292 0.000 0.954 74 T CB 0.044 68.997 68.868 0.140 0.000 0.934 74 T HN 0.707 nan 8.240 nan 0.000 0.440 75 Y N 0.490 120.880 120.300 0.149 0.000 2.625 75 Y HA 0.821 5.371 4.550 -0.000 0.000 0.338 75 Y C -0.560 175.362 175.900 0.037 0.000 1.123 75 Y CA -1.222 56.932 58.100 0.089 0.000 1.046 75 Y CB 1.302 39.839 38.460 0.128 0.000 1.299 75 Y HN 0.613 nan 8.280 nan 0.000 0.464 76 S N 1.035 116.753 115.700 0.030 0.000 2.595 76 S HA 0.729 5.200 4.470 0.001 0.000 0.281 76 S C -1.822 172.772 174.600 -0.009 0.000 1.117 76 S CA -1.187 56.959 58.200 -0.091 0.000 0.873 76 S CB 2.098 65.262 63.200 -0.060 0.000 1.108 76 S HN 0.670 nan 8.310 nan 0.000 0.477 77 K N 1.071 121.420 120.400 -0.085 0.000 2.307 77 K HA 0.685 5.006 4.320 0.001 0.000 0.263 77 K C -0.564 176.034 176.600 -0.003 0.000 0.973 77 K CA -0.285 55.953 56.287 -0.082 0.000 0.846 77 K CB 1.535 33.856 32.500 -0.298 0.000 1.100 77 K HN 0.775 nan 8.250 nan 0.000 0.438 78 K N 2.569 123.001 120.400 0.053 0.000 2.527 78 K HA 0.223 4.543 4.320 0.001 0.000 0.240 78 K C -0.170 176.488 176.600 0.097 0.000 0.989 78 K CA -0.516 55.808 56.287 0.062 0.000 0.985 78 K CB -0.124 nan 32.500 nan 0.000 1.221 78 K HN 0.878 nan 8.250 nan 0.000 0.458 79 N N 0.340 119.106 118.700 0.111 0.000 2.710 79 N HA -0.227 4.514 4.740 0.001 0.000 0.249 79 N C 0.916 176.503 175.510 0.128 0.000 1.059 79 N CA 2.175 55.291 53.050 0.111 0.000 0.720 79 N CB -1.760 36.766 38.487 0.065 0.000 0.983 79 N HN 1.933 nan 8.380 nan 0.000 0.544 80 G N -2.387 106.553 108.800 0.233 0.000 2.238 80 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 80 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 80 G C -0.718 174.328 174.900 0.245 0.000 0.996 80 G CA 0.046 45.266 45.100 0.200 0.000 0.632 80 G HN 0.579 nan 8.290 nan 0.000 0.503 81 D N 1.129 121.643 120.400 0.190 0.000 2.329 81 D HA 0.542 5.182 4.640 0.001 0.000 0.232 81 D C 0.368 176.750 176.300 0.137 0.000 1.088 81 D CA -0.229 53.856 54.000 0.141 0.000 0.835 81 D CB 1.976 42.825 40.800 0.082 0.000 1.078 81 D HN 0.157 nan 8.370 nan 0.000 0.495 82 V N 2.798 122.794 119.914 0.137 0.000 2.530 82 V HA 0.258 4.378 4.120 0.001 0.000 0.282 82 V C 0.330 176.472 176.094 0.080 0.000 1.048 82 V CA -0.312 62.057 62.300 0.115 0.000 0.997 82 V CB 1.445 33.330 31.823 0.104 0.000 0.987 82 V HN 0.252 nan 8.190 nan 0.000 0.477 83 V N 4.255 124.225 119.914 0.093 0.000 2.588 83 V HA 0.350 4.470 4.120 0.001 0.000 0.304 83 V C -0.129 176.013 176.094 0.080 0.000 1.042 83 V CA -0.640 61.697 62.300 0.062 0.000 0.877 83 V CB 1.888 33.738 31.823 0.046 0.000 0.996 83 V HN 0.971 nan 8.190 nan 0.000 0.425 84 c N 3.871 122.491 118.600 0.033 0.000 2.463 84 c HA 0.860 5.430 4.570 0.001 0.000 0.380 84 c C 1.175 175.283 174.090 0.031 0.000 1.264 84 c CA 0.290 56.634 56.329 0.024 0.000 2.161 84 c CB 0.228 42.699 42.510 -0.065 0.000 2.515 84 c HN 1.137 nan 8.230 nan 0.000 0.565 85 G N 0.432 109.264 108.800 0.053 0.000 3.183 85 G HA2 0.821 4.782 3.960 0.001 0.000 0.247 85 G HA3 0.821 4.782 3.960 0.001 0.000 0.247 85 G C -0.221 174.705 174.900 0.044 0.000 1.211 85 G CA 0.207 45.331 45.100 0.041 0.000 0.835 85 G HN 1.680 nan 8.290 nan 0.000 0.604 86 G N -0.779 108.046 108.800 0.041 0.000 2.756 86 G HA2 0.210 4.171 3.960 0.001 0.000 0.678 86 G HA3 0.210 4.171 3.960 0.001 0.000 0.678 86 G C 0.007 174.923 174.900 0.026 0.000 1.349 86 G CA 0.845 45.970 45.100 0.041 0.000 0.847 86 G HN 1.530 nan 8.290 nan 0.000 0.548 87 D N -1.069 119.346 120.400 0.025 0.000 2.469 87 D HA 0.256 4.897 4.640 0.001 0.000 0.213 87 D C 0.461 176.769 176.300 0.014 0.000 1.135 87 D CA 0.470 54.480 54.000 0.016 0.000 0.834 87 D CB 0.653 41.461 40.800 0.012 0.000 1.009 87 D HN 0.500 nan 8.370 nan 0.000 0.507 91 c N 1.110 119.705 118.600 -0.009 0.000 2.446 91 c HA -0.007 4.563 4.570 0.001 0.000 0.277 91 c C 2.216 176.301 174.090 -0.009 0.000 1.275 91 c CA 1.536 57.856 56.329 -0.016 0.000 1.727 91 c CB -0.593 41.908 42.510 -0.016 0.000 2.010 91 c HN 0.266 nan 8.230 nan 0.000 0.486 92 K N 0.390 120.800 120.400 0.017 0.000 2.148 92 K HA -0.145 4.175 4.320 0.001 0.000 0.204 92 K C 2.187 178.809 176.600 0.036 0.000 1.050 92 K CA 1.236 57.559 56.287 0.060 0.000 0.942 92 K CB -0.196 32.362 32.500 0.098 0.000 0.724 92 K HN 0.500 nan 8.250 nan 0.000 0.446 93 K N 1.405 121.803 120.400 -0.003 0.000 2.155 93 K HA -0.177 4.143 4.320 0.001 0.000 0.203 93 K C 2.191 178.734 176.600 -0.094 0.000 1.052 93 K CA 1.130 57.387 56.287 -0.050 0.000 0.948 93 K CB 0.139 32.622 32.500 -0.027 0.000 0.728 93 K HN 0.090 nan 8.250 nan 0.000 0.448 94 Q N 0.571 120.331 119.800 -0.067 0.000 2.084 94 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 94 Q C 1.961 177.907 176.000 -0.089 0.000 0.978 94 Q CA 1.652 57.412 55.803 -0.071 0.000 0.844 94 Q CB -0.027 28.680 28.738 -0.052 0.000 0.898 94 Q HN 0.382 nan 8.270 nan 0.000 0.426 95 I N -0.201 120.317 120.570 -0.086 0.000 2.226 95 I HA -0.333 3.838 4.170 0.001 0.000 0.245 95 I C 2.711 178.698 176.117 -0.217 0.000 1.100 95 I CA 0.715 61.972 61.300 -0.072 0.000 1.374 95 I CB -0.460 37.543 38.000 0.005 0.000 1.057 95 I HN 0.440 nan 8.210 nan 0.000 0.413 96 c N 1.224 119.514 118.600 -0.518 0.000 2.413 96 c HA -0.159 4.412 4.570 0.001 0.000 0.276 96 c C 2.830 176.671 174.090 -0.416 0.000 1.248 96 c CA 1.173 56.958 56.329 -0.907 0.000 1.742 96 c CB -0.941 41.036 42.510 -0.888 0.000 2.017 96 c HN 0.441 nan 8.230 nan 0.000 0.481 97 E N -0.156 119.896 120.200 -0.248 0.000 2.106 97 E HA -0.153 4.198 4.350 0.001 0.000 0.192 97 E C 2.270 178.790 176.600 -0.133 0.000 0.984 97 E CA 1.497 57.802 56.400 -0.158 0.000 0.806 97 E CB -0.633 29.000 29.700 -0.111 0.000 0.750 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.251 119.779 118.600 -0.120 0.000 2.429 98 c HA -0.127 4.443 4.570 0.001 0.000 0.277 98 c C 2.251 176.286 174.090 -0.091 0.000 1.262 98 c CA 0.598 56.860 56.329 -0.111 0.000 1.733 98 c CB -0.764 41.676 42.510 -0.116 0.000 2.010 98 c HN 0.382 nan 8.230 nan 0.000 0.483 99 D N 0.082 120.404 120.400 -0.130 0.000 2.117 99 D HA -0.102 4.539 4.640 0.001 0.000 0.198 99 D C 2.350 178.611 176.300 -0.065 0.000 0.982 99 D CA 0.885 54.780 54.000 -0.174 0.000 0.828 99 D CB -0.500 40.226 40.800 -0.123 0.000 0.967 99 D HN 0.452 nan 8.370 nan 0.000 0.464 100 R N 0.656 121.092 120.500 -0.107 0.000 2.073 100 R HA -0.095 4.246 4.340 0.001 0.000 0.234 100 R C 2.069 178.311 176.300 -0.098 0.000 1.134 100 R CA 0.952 57.001 56.100 -0.086 0.000 0.952 100 R CB -0.286 29.957 30.300 -0.095 0.000 0.850 100 R HN 0.025 nan 8.270 nan 0.000 0.433 101 V N 1.136 120.983 119.914 -0.112 0.000 2.407 101 V HA -0.229 3.892 4.120 0.001 0.000 0.248 101 V C 2.465 178.440 176.094 -0.199 0.000 1.055 101 V CA 1.909 64.135 62.300 -0.124 0.000 1.049 101 V CB -0.661 31.099 31.823 -0.104 0.000 0.662 101 V HN 0.532 nan 8.190 nan 0.000 0.455 102 A N 0.670 123.331 122.820 -0.266 0.000 1.969 102 A HA -0.187 4.134 4.320 0.001 0.000 0.218 102 A C 2.492 179.560 177.584 -0.859 0.000 1.169 102 A CA 2.179 53.887 52.037 -0.548 0.000 0.635 102 A CB -0.856 17.786 19.000 -0.597 0.000 0.810 102 A HN 0.635 nan 8.150 nan 0.000 0.445 103 T N -3.674 110.599 114.554 -0.468 0.000 2.867 103 T HA -0.103 4.248 4.350 0.001 0.000 0.268 103 T C 1.729 176.301 174.700 -0.214 0.000 1.057 103 T CA 2.007 63.902 62.100 -0.340 0.000 1.136 103 T CB -0.772 68.045 68.868 -0.085 0.000 0.874 103 T HN 0.261 nan 8.240 nan 0.000 0.466 104 T N 0.576 115.025 114.554 -0.175 0.000 2.904 104 T HA -0.023 4.328 4.350 0.001 0.000 0.267 104 T C 2.186 176.830 174.700 -0.093 0.000 1.059 104 T CA 0.917 62.960 62.100 -0.095 0.000 1.137 104 T CB -0.792 68.036 68.868 -0.067 0.000 0.879 104 T HN 0.589 nan 8.240 nan 0.000 0.467 105 c N 0.887 119.386 118.600 -0.169 0.000 2.440 105 c HA -0.004 4.566 4.570 0.001 0.000 0.278 105 c C 2.278 176.385 174.090 0.029 0.000 1.295 105 c CA 0.147 56.417 56.329 -0.098 0.000 1.738 105 c CB -1.683 40.737 42.510 -0.150 0.000 1.987 105 c HN 0.471 nan 8.230 nan 0.000 0.492 106 F N 1.323 121.205 119.950 -0.112 0.000 2.102 106 F HA -0.022 4.506 4.527 0.002 0.000 0.298 106 F C 2.617 178.363 175.800 -0.091 0.000 1.105 106 F CA 1.690 59.588 58.000 -0.170 0.000 1.239 106 F CB -1.324 37.382 39.000 -0.491 0.000 0.991 106 F HN 0.259 nan 8.300 nan 0.000 0.474 107 R N 0.445 121.000 120.500 0.092 0.000 2.081 107 R HA -0.153 4.188 4.340 0.001 0.000 0.235 107 R C 1.669 177.997 176.300 0.045 0.000 1.131 107 R CA 1.811 57.938 56.100 0.045 0.000 0.960 107 R CB -0.310 29.996 30.300 0.010 0.000 0.856 107 R HN 0.108 nan 8.270 nan 0.000 0.436 108 D N -0.034 120.390 120.400 0.040 0.000 2.310 108 D HA -0.086 4.555 4.640 0.001 0.000 0.212 108 D C 0.550 176.884 176.300 0.056 0.000 0.965 108 D CA 0.893 54.915 54.000 0.036 0.000 0.879 108 D CB -0.043 40.771 40.800 0.022 0.000 0.921 108 D HN 0.276 nan 8.370 nan 0.000 0.510 109 N N 0.065 118.817 118.700 0.087 0.000 2.200 109 N HA 0.014 4.755 4.740 0.001 0.000 0.224 109 N C 1.293 176.879 175.510 0.127 0.000 1.179 109 N CA -0.123 52.990 53.050 0.105 0.000 0.877 109 N CB 0.938 39.497 38.487 0.120 0.000 1.072 109 N HN 0.136 nan 8.380 nan 0.000 0.519 110 K N 1.598 122.065 120.400 0.111 0.000 2.152 110 K HA -0.144 4.176 4.320 0.001 0.000 0.206 110 K C 1.162 177.819 176.600 0.095 0.000 1.048 110 K CA 1.366 57.714 56.287 0.103 0.000 0.933 110 K CB 0.154 32.684 32.500 0.050 0.000 0.721 110 K HN 0.275 nan 8.250 nan 0.000 0.447 111 D N -0.647 119.799 120.400 0.078 0.000 2.350 111 D HA -0.113 4.527 4.640 0.001 0.000 0.216 111 D C 1.188 177.541 176.300 0.089 0.000 0.968 111 D CA 1.387 55.428 54.000 0.068 0.000 0.894 111 D CB -0.020 40.808 40.800 0.048 0.000 0.909 111 D HN 0.259 nan 8.370 nan 0.000 0.520 112 T N -3.914 110.712 114.554 0.119 0.000 3.084 112 T HA 0.079 4.429 4.350 0.001 0.000 0.270 112 T C 0.301 175.113 174.700 0.186 0.000 1.008 112 T CA -0.846 61.331 62.100 0.129 0.000 0.900 112 T CB -0.892 68.040 68.868 0.107 0.000 1.084 112 T HN 0.073 nan 8.240 nan 0.000 0.538 113 Y N 2.916 123.260 120.300 0.072 0.000 2.620 113 Y HA 0.368 4.919 4.550 0.001 0.000 0.330 113 Y C -0.244 175.738 175.900 0.138 0.000 1.186 113 Y CA -0.297 57.857 58.100 0.090 0.000 1.467 113 Y CB 0.347 38.791 38.460 -0.027 0.000 1.262 113 Y HN 0.146 nan 8.280 nan 0.000 0.550 114 D N 6.095 126.528 120.400 0.055 0.000 2.629 114 D HA 0.101 4.741 4.640 0.001 0.000 0.250 114 D C 0.516 176.755 176.300 -0.101 0.000 1.126 114 D CA -0.431 53.581 54.000 0.020 0.000 0.852 114 D CB 1.343 42.130 40.800 -0.022 0.000 1.335 114 D HN 0.812 nan 8.370 nan 0.000 0.518 115 I N 3.834 124.400 120.570 -0.005 0.000 2.700 115 I HA -0.202 3.969 4.170 0.001 0.000 0.261 115 I C 2.149 178.248 176.117 -0.030 0.000 1.219 115 I CA 1.107 62.429 61.300 0.036 0.000 1.463 115 I CB 0.161 38.205 38.000 0.073 0.000 1.092 115 I HN 0.382 nan 8.210 nan 0.000 0.452 116 K N -0.500 119.770 120.400 -0.216 0.000 2.362 116 K HA -0.170 4.151 4.320 0.001 0.000 0.200 116 K C 1.018 177.411 176.600 -0.345 0.000 1.046 116 K CA 1.379 57.492 56.287 -0.291 0.000 0.952 116 K CB -0.299 31.938 32.500 -0.438 0.000 0.753 116 K HN 0.316 nan 8.250 nan 0.000 0.466 117 Y N -0.861 119.241 120.300 -0.330 0.000 2.462 117 Y HA 0.195 4.745 4.550 0.001 0.000 0.261 117 Y C 0.080 175.647 175.900 -0.555 0.000 1.146 117 Y CA -1.521 56.165 58.100 -0.689 0.000 1.283 117 Y CB -0.284 37.428 38.460 -1.246 0.000 1.090 117 Y HN 0.144 nan 8.280 nan 0.000 0.526 118 W N 1.059 122.210 121.300 -0.249 0.000 2.303 118 W HA 0.290 4.951 4.660 0.001 0.000 0.318 118 W C -0.336 176.264 176.519 0.136 0.000 1.362 118 W CA -0.827 56.505 57.345 -0.022 0.000 1.234 118 W CB -0.119 29.421 29.460 0.134 0.000 1.248 118 W HN 0.138 nan 8.180 nan 0.000 0.546 119 F N 6.467 126.210 119.950 -0.345 0.000 2.891 119 F HA -0.391 4.137 4.527 0.001 0.000 0.272 119 F C 0.894 176.652 175.800 -0.071 0.000 1.004 119 F CA 0.853 58.657 58.000 -0.328 0.000 0.938 119 F CB -1.926 36.724 39.000 -0.585 0.000 0.939 119 F HN 0.620 nan 8.300 nan 0.000 0.833 120 Y N 0.834 121.090 120.300 -0.072 0.000 2.109 120 Y HA 0.289 4.840 4.550 0.002 0.000 0.285 120 Y C 1.653 177.540 175.900 -0.021 0.000 1.131 120 Y CA 1.932 60.009 58.100 -0.038 0.000 1.121 120 Y CB -0.339 38.082 38.460 -0.065 0.000 0.987 120 Y HN 0.545 nan 8.280 nan 0.000 0.495 121 G N -2.196 106.591 108.800 -0.021 0.000 2.525 121 G HA2 0.258 4.219 3.960 0.001 0.000 0.685 121 G HA3 0.258 4.219 3.960 0.001 0.000 0.685 121 G C 0.118 174.931 174.900 -0.145 0.000 1.285 121 G CA -0.315 44.713 45.100 -0.120 0.000 0.849 121 G HN 0.684 nan 8.290 nan 0.000 0.653 122 A N 0.323 123.081 122.820 -0.102 0.000 2.132 122 A HA 0.694 5.015 4.320 0.001 0.000 0.213 122 A C 1.852 179.375 177.584 -0.102 0.000 1.154 122 A CA 2.466 54.450 52.037 -0.088 0.000 0.753 122 A CB -0.717 18.247 19.000 -0.060 0.000 0.826 122 A HN 2.198 nan 8.150 nan 0.000 0.469 126 c N 1.499 120.068 118.600 -0.052 0.000 2.667 126 c HA 0.345 4.916 4.570 0.001 0.000 0.261 126 c C 0.921 175.000 174.090 -0.018 0.000 1.590 126 c CA -0.435 55.888 56.329 -0.010 0.000 1.668 126 c CB -0.560 41.932 42.510 -0.029 0.000 2.962 126 c HN 0.291 nan 8.230 nan 0.000 0.525 127 Q N 0.584 120.376 119.800 -0.014 0.000 2.247 127 Q HA 0.159 4.500 4.340 0.001 0.000 0.204 127 Q C 0.498 176.500 176.000 0.004 0.000 0.872 127 Q CA 0.318 56.115 55.803 -0.009 0.000 0.951 127 Q CB 0.608 29.335 28.738 -0.017 0.000 1.099 127 Q HN 0.745 nan 8.270 nan 0.000 0.501 128 E N 1.196 121.404 120.200 0.012 0.000 2.369 128 E HA 0.124 4.475 4.350 0.001 0.000 0.255 128 E C -0.076 176.539 176.600 0.025 0.000 1.172 128 E CA -0.451 55.960 56.400 0.017 0.000 0.932 128 E CB 0.846 30.557 29.700 0.019 0.000 1.040 128 E HN -0.115 nan 8.360 nan 0.000 0.454 129 K N 1.055 121.469 120.400 0.023 0.000 2.436 129 K HA 0.015 4.335 4.320 0.001 0.000 0.282 129 K C -0.711 175.915 176.600 0.044 0.000 1.044 129 K CA -0.016 56.289 56.287 0.030 0.000 1.028 129 K CB 0.346 32.860 32.500 0.022 0.000 0.919 129 K HN 0.327 nan 8.250 nan 0.000 0.474 130 S N 3.448 119.188 115.700 0.067 0.000 2.549 130 S HA -0.054 4.416 4.470 0.001 0.000 0.286 130 S C -0.009 174.648 174.600 0.094 0.000 1.314 130 S CA -0.272 57.995 58.200 0.111 0.000 1.062 130 S CB 0.792 64.083 63.200 0.153 0.000 0.865 130 S HN 0.633 nan 8.310 nan 0.000 0.498 131 E N 2.795 123.041 120.200 0.077 0.000 2.344 131 E HA 0.161 4.511 4.350 0.001 0.000 0.270 131 E C -2.283 174.402 176.600 0.142 0.000 1.021 131 E CA -1.597 54.805 56.400 0.004 0.000 0.887 131 E CB 0.307 29.852 29.700 -0.258 0.000 0.997 131 E HN 0.245 nan 8.360 nan 0.000 0.429 132 P HA 0.091 nan 4.420 nan 0.000 0.275 132 P C -0.591 176.846 177.300 0.228 0.000 1.227 132 P CA -0.561 62.626 63.100 0.145 0.000 0.781 132 P CB 0.691 32.437 31.700 0.077 0.000 0.906 133 c N 0.000 118.697 118.600 0.162 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.374 56.329 0.074 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.094 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568