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 2zfw_1_E DATA FIRST_RESID 23 DATA SEQUENCE MDFEDIYRFF QDPPPHYLSK ELAVCYVLAV LRHEDSYGTE LIQHLETHWP DATA SEQUENCE NYRLSDTVLY TALKFLEDEQ IISGYWKKVE GRGRPRRMYQ LAQANDDRSR DATA SEQUENCE DLAQLWERYL SS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.186 176.300 -0.191 0.000 1.140 23 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 23 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 24 D N 2.483 122.774 120.400 -0.182 0.000 2.621 24 D HA 0.460 5.102 4.640 0.004 0.000 0.255 24 D C -0.161 175.954 176.300 -0.308 0.000 1.122 24 D CA -0.592 53.276 54.000 -0.219 0.000 1.096 24 D CB 0.824 41.594 40.800 -0.049 0.000 1.282 24 D HN 0.695 nan 8.370 nan 0.000 0.619 25 F N -0.475 119.349 119.950 -0.209 0.000 2.641 25 F HA 0.002 4.531 4.527 0.003 0.000 0.298 25 F C 2.331 177.733 175.800 -0.664 0.000 1.146 25 F CA 0.594 58.332 58.000 -0.437 0.000 1.464 25 F CB -0.201 38.531 39.000 -0.446 0.000 1.101 25 F HN 0.409 nan 8.300 nan 0.000 0.585 26 E N 0.575 120.671 120.200 -0.173 0.000 2.122 26 E HA -0.133 4.220 4.350 0.004 0.000 0.190 26 E C 1.675 178.265 176.600 -0.016 0.000 0.977 26 E CA 1.281 57.634 56.400 -0.079 0.000 0.820 26 E CB -0.255 29.454 29.700 0.016 0.000 0.770 26 E HN 0.186 nan 8.360 nan 0.000 0.462 27 D N 0.247 120.619 120.400 -0.047 0.000 2.144 27 D HA -0.123 4.520 4.640 0.004 0.000 0.199 27 D C 1.966 178.298 176.300 0.054 0.000 0.984 27 D CA 1.237 55.236 54.000 -0.002 0.000 0.834 27 D CB -0.025 40.739 40.800 -0.060 0.000 0.955 27 D HN 0.356 nan 8.370 nan 0.000 0.465 28 I N -0.175 120.390 120.570 -0.007 0.000 2.315 28 I HA -0.241 3.932 4.170 0.004 0.000 0.248 28 I C 2.288 178.717 176.117 0.520 0.000 1.117 28 I CA 0.893 62.291 61.300 0.164 0.000 1.404 28 I CB -0.409 37.645 38.000 0.090 0.000 1.071 28 I HN 0.053 nan 8.210 nan 0.000 0.419 29 Y N 0.609 121.088 120.300 0.299 0.000 2.153 29 Y HA -0.170 4.383 4.550 0.004 0.000 0.289 29 Y C 2.882 178.932 175.900 0.249 0.000 1.127 29 Y CA 0.409 58.675 58.100 0.278 0.000 1.131 29 Y CB -0.272 38.296 38.460 0.179 0.000 0.995 29 Y HN 0.005 nan 8.280 nan 0.000 0.505 30 R N 0.357 121.063 120.500 0.343 0.000 2.211 30 R HA -0.226 4.117 4.340 0.004 0.000 0.240 30 R C 1.979 178.393 176.300 0.190 0.000 1.144 30 R CA 1.408 57.636 56.100 0.214 0.000 0.992 30 R CB -0.468 29.921 30.300 0.149 0.000 0.869 30 R HN 0.364 nan 8.270 nan 0.000 0.462 31 F N -0.247 119.755 119.950 0.088 0.000 2.094 31 F HA -0.031 4.498 4.527 0.004 0.000 0.291 31 F C 1.385 177.150 175.800 -0.060 0.000 1.109 31 F CA 1.364 59.340 58.000 -0.040 0.000 1.221 31 F CB -0.376 38.538 39.000 -0.144 0.000 1.014 31 F HN -0.085 nan 8.300 nan 0.000 0.473 32 F N 0.503 120.586 119.950 0.220 0.000 2.293 32 F HA -0.157 4.372 4.527 0.004 0.000 0.300 32 F C 2.387 178.173 175.800 -0.023 0.000 1.086 32 F CA 0.871 58.917 58.000 0.077 0.000 1.375 32 F CB -0.418 38.703 39.000 0.201 0.000 1.045 32 F HN 0.049 nan 8.300 nan 0.000 0.516 33 Q N -0.793 119.116 119.800 0.181 0.000 2.187 33 Q HA -0.029 4.314 4.340 0.004 0.000 0.199 33 Q C -0.086 175.909 176.000 -0.008 0.000 0.957 33 Q CA 1.096 56.948 55.803 0.081 0.000 0.857 33 Q CB 0.073 28.865 28.738 0.090 0.000 0.929 33 Q HN 0.264 nan 8.270 nan 0.000 0.453 34 D N 0.382 120.742 120.400 -0.065 0.000 2.328 34 D HA 0.195 4.837 4.640 0.004 0.000 0.243 34 D C -2.616 173.528 176.300 -0.261 0.000 1.324 34 D CA -1.242 52.682 54.000 -0.127 0.000 0.966 34 D CB 2.338 43.099 40.800 -0.064 0.000 1.324 34 D HN -0.025 nan 8.370 nan 0.000 0.549 35 P HA 0.311 nan 4.420 nan 0.000 0.275 35 P C -2.611 174.463 177.300 -0.375 0.000 1.228 35 P CA -1.251 61.453 63.100 -0.660 0.000 0.786 35 P CB 0.341 31.583 31.700 -0.764 0.000 0.927 36 P HA 0.138 nan 4.420 nan 0.000 0.266 36 P C -1.989 175.197 177.300 -0.189 0.000 1.195 36 P CA -0.659 62.355 63.100 -0.144 0.000 0.768 36 P CB -0.906 30.764 31.700 -0.049 0.000 0.838 37 P HA 0.099 nan 4.420 nan 0.000 0.274 37 P C -0.680 176.625 177.300 0.008 0.000 1.231 37 P CA -0.009 63.027 63.100 -0.106 0.000 0.790 37 P CB 0.613 32.275 31.700 -0.063 0.000 0.951 38 H N 0.277 119.437 119.070 0.151 0.000 2.548 38 H HA 0.221 4.780 4.556 0.005 0.000 0.331 38 H C -0.353 175.156 175.328 0.301 0.000 1.093 38 H CA -0.058 56.165 56.048 0.292 0.000 1.367 38 H CB 0.269 30.264 29.762 0.389 0.000 1.455 38 H HN 0.350 nan 8.280 nan 0.000 0.519 39 Y N 3.077 123.542 120.300 0.274 0.000 2.336 39 Y HA 0.069 4.622 4.550 0.004 0.000 0.335 39 Y C 0.211 176.153 175.900 0.070 0.000 1.046 39 Y CA -0.384 57.802 58.100 0.143 0.000 1.198 39 Y CB 0.386 38.897 38.460 0.085 0.000 1.182 39 Y HN 0.379 nan 8.280 nan 0.000 0.502 40 L N 3.213 124.443 121.223 0.012 0.000 2.492 40 L HA 0.045 4.388 4.340 0.004 0.000 0.280 40 L C 0.813 177.639 176.870 -0.073 0.000 1.240 40 L CA -0.035 54.731 54.840 -0.124 0.000 0.831 40 L CB 0.107 42.005 42.059 -0.267 0.000 1.100 40 L HN 0.675 nan 8.230 nan 0.000 0.505 41 S N 0.662 116.273 115.700 -0.148 0.000 2.738 41 S HA 0.313 4.785 4.470 0.004 0.000 0.284 41 S C 0.638 175.142 174.600 -0.160 0.000 1.146 41 S CA -0.848 57.279 58.200 -0.121 0.000 0.997 41 S CB 1.589 64.706 63.200 -0.138 0.000 1.081 41 S HN 0.543 nan 8.310 nan 0.000 0.553 42 K N 0.981 121.296 120.400 -0.142 0.000 2.057 42 K HA -0.039 4.283 4.320 0.004 0.000 0.207 42 K C 1.880 178.345 176.600 -0.225 0.000 1.049 42 K CA 1.740 57.927 56.287 -0.166 0.000 0.931 42 K CB -0.592 31.817 32.500 -0.153 0.000 0.714 42 K HN 0.669 nan 8.250 nan 0.000 0.440 43 E N 0.883 120.944 120.200 -0.231 0.000 2.031 43 E HA -0.132 4.220 4.350 0.004 0.000 0.193 43 E C 1.947 178.375 176.600 -0.286 0.000 0.994 43 E CA 1.050 57.297 56.400 -0.255 0.000 0.800 43 E CB -0.339 29.230 29.700 -0.217 0.000 0.752 43 E HN 0.115 nan 8.360 nan 0.000 0.447 44 L N 0.428 121.452 121.223 -0.332 0.000 1.955 44 L HA -0.257 4.086 4.340 0.004 0.000 0.213 44 L C 2.429 179.003 176.870 -0.495 0.000 1.072 44 L CA 1.484 56.054 54.840 -0.448 0.000 0.755 44 L CB -0.613 41.130 42.059 -0.527 0.000 0.888 44 L HN 0.198 nan 8.230 nan 0.000 0.432 45 A N -0.745 121.826 122.820 -0.415 0.000 2.054 45 A HA -0.222 4.101 4.320 0.004 0.000 0.223 45 A C 2.271 179.655 177.584 -0.333 0.000 1.169 45 A CA 2.165 53.991 52.037 -0.352 0.000 0.655 45 A CB -1.011 17.839 19.000 -0.251 0.000 0.812 45 A HN 0.297 nan 8.150 nan 0.000 0.462 46 V N -1.275 118.460 119.914 -0.298 0.000 2.307 46 V HA -0.303 3.819 4.120 0.004 0.000 0.245 46 V C 2.589 178.534 176.094 -0.248 0.000 1.045 46 V CA 2.123 64.285 62.300 -0.229 0.000 1.024 46 V CB -0.956 30.751 31.823 -0.194 0.000 0.651 46 V HN 0.741 nan 8.190 nan 0.000 0.449 47 C N -1.027 118.101 119.300 -0.287 0.000 2.475 47 C HA -0.066 4.397 4.460 0.004 0.000 0.279 47 C C 2.632 177.367 174.990 -0.424 0.000 1.322 47 C CA 0.543 59.419 59.018 -0.236 0.000 1.734 47 C CB -1.002 26.675 27.740 -0.105 0.000 2.005 47 C HN 0.697 nan 8.230 nan 0.000 0.495 48 Y N 2.270 121.974 120.300 -0.993 0.000 2.128 48 Y HA -0.205 4.348 4.550 0.005 0.000 0.284 48 Y C 2.274 177.760 175.900 -0.690 0.000 1.154 48 Y CA 1.746 58.942 58.100 -1.507 0.000 1.149 48 Y CB -0.864 36.469 38.460 -1.880 0.000 0.976 48 Y HN 0.124 nan 8.280 nan 0.000 0.505 49 V N 0.861 120.243 119.914 -0.888 0.000 2.287 49 V HA -0.340 3.782 4.120 0.004 0.000 0.248 49 V C 2.629 178.418 176.094 -0.508 0.000 1.053 49 V CA 2.173 64.012 62.300 -0.769 0.000 1.027 49 V CB -0.868 30.665 31.823 -0.484 0.000 0.646 49 V HN 0.492 nan 8.190 nan 0.000 0.447 50 L N -0.336 120.679 121.223 -0.347 0.000 2.265 50 L HA -0.170 4.173 4.340 0.004 0.000 0.215 50 L C 2.559 179.342 176.870 -0.146 0.000 1.117 50 L CA 1.143 55.865 54.840 -0.198 0.000 0.782 50 L CB -0.659 41.325 42.059 -0.125 0.000 0.914 50 L HN 0.397 nan 8.230 nan 0.000 0.441 51 A N -0.213 122.498 122.820 -0.182 0.000 1.832 51 A HA -0.130 4.192 4.320 0.004 0.000 0.214 51 A C 2.242 179.838 177.584 0.020 0.000 1.204 51 A CA 1.500 53.548 52.037 0.018 0.000 0.606 51 A CB -0.852 18.259 19.000 0.186 0.000 0.849 51 A HN 0.125 nan 8.150 nan 0.000 0.445 52 V N 0.111 119.887 119.914 -0.230 0.000 2.453 52 V HA -0.240 3.883 4.120 0.004 0.000 0.252 52 V C 2.314 178.384 176.094 -0.040 0.000 1.068 52 V CA 1.912 64.100 62.300 -0.188 0.000 1.070 52 V CB -0.728 30.849 31.823 -0.410 0.000 0.664 52 V HN 0.516 nan 8.190 nan 0.000 0.461 53 L N -0.962 120.213 121.223 -0.081 0.000 2.567 53 L HA 0.121 4.463 4.340 0.004 0.000 0.225 53 L C 2.358 179.223 176.870 -0.008 0.000 1.119 53 L CA 0.342 55.167 54.840 -0.024 0.000 0.871 53 L CB -0.311 41.710 42.059 -0.063 0.000 1.036 53 L HN 0.157 nan 8.230 nan 0.000 0.459 54 R N -0.894 119.593 120.500 -0.022 0.000 2.357 54 R HA -0.111 4.232 4.340 0.004 0.000 0.202 54 R C 1.111 177.104 176.300 -0.512 0.000 1.047 54 R CA 0.987 56.931 56.100 -0.260 0.000 1.034 54 R CB 0.004 30.101 30.300 -0.339 0.000 0.875 54 R HN 0.499 nan 8.270 nan 0.000 0.473 55 H N -1.832 117.238 119.070 0.001 0.000 1.855 55 H HA 0.139 4.698 4.556 0.004 0.000 0.178 55 H C -0.343 175.000 175.328 0.026 0.000 0.923 55 H CA -0.185 55.874 56.048 0.018 0.000 0.993 55 H CB 0.080 29.859 29.762 0.029 0.000 1.078 55 H HN 0.075 nan 8.280 nan 0.000 0.349 56 E N 2.548 122.864 120.200 0.193 0.000 2.183 56 E HA 0.259 4.612 4.350 0.004 0.000 0.271 56 E C -1.077 175.587 176.600 0.108 0.000 0.919 56 E CA -0.680 55.796 56.400 0.127 0.000 0.781 56 E CB 1.986 31.752 29.700 0.110 0.000 1.140 56 E HN 0.124 nan 8.360 nan 0.000 0.402 57 D N 1.232 121.716 120.400 0.141 0.000 2.399 57 D HA 0.223 4.866 4.640 0.004 0.000 0.241 57 D C -0.157 176.226 176.300 0.138 0.000 1.133 57 D CA 0.412 54.521 54.000 0.182 0.000 0.890 57 D CB 1.028 42.035 40.800 0.345 0.000 1.201 57 D HN 0.411 nan 8.370 nan 0.000 0.432 58 S N 0.323 116.086 115.700 0.105 0.000 2.903 58 S HA 0.779 5.252 4.470 0.004 0.000 0.314 58 S C -1.893 172.807 174.600 0.167 0.000 1.177 58 S CA -0.764 57.480 58.200 0.073 0.000 0.859 58 S CB 0.603 63.767 63.200 -0.060 0.000 1.265 58 S HN 0.486 nan 8.310 nan 0.000 0.584 59 Y N -1.875 118.449 120.300 0.041 0.000 2.638 59 Y HA 0.691 5.244 4.550 0.004 0.000 0.335 59 Y C 0.917 176.862 175.900 0.075 0.000 1.155 59 Y CA -0.571 57.579 58.100 0.082 0.000 1.046 59 Y CB 0.390 38.838 38.460 -0.020 0.000 1.303 59 Y HN 0.697 nan 8.280 nan 0.000 0.460 60 G N 1.010 109.995 108.800 0.309 0.000 2.719 60 G HA2 -0.357 3.605 3.960 0.004 0.000 0.219 60 G HA3 -0.357 3.605 3.960 0.004 0.000 0.219 60 G C 1.156 176.097 174.900 0.069 0.000 1.234 60 G CA 2.571 47.745 45.100 0.124 0.000 0.788 60 G HN 0.972 nan 8.290 nan 0.000 0.619 61 T N -0.286 114.405 114.554 0.230 0.000 2.803 61 T HA -0.086 4.267 4.350 0.004 0.000 0.269 61 T C 2.002 176.681 174.700 -0.035 0.000 1.052 61 T CA 1.692 63.883 62.100 0.152 0.000 1.136 61 T CB -0.234 68.799 68.868 0.276 0.000 0.864 61 T HN 0.559 nan 8.240 nan 0.000 0.467 62 E N 0.978 120.936 120.200 -0.403 0.000 2.051 62 E HA -0.097 4.255 4.350 0.004 0.000 0.192 62 E C 2.126 178.620 176.600 -0.178 0.000 0.991 62 E CA 0.917 57.005 56.400 -0.519 0.000 0.799 62 E CB -0.243 28.695 29.700 -1.269 0.000 0.748 62 E HN 0.523 nan 8.360 nan 0.000 0.449 63 L N 0.658 121.781 121.223 -0.166 0.000 2.005 63 L HA -0.152 4.191 4.340 0.004 0.000 0.207 63 L C 2.761 179.703 176.870 0.120 0.000 1.072 63 L CA 0.993 55.838 54.840 0.007 0.000 0.744 63 L CB -0.456 41.540 42.059 -0.105 0.000 0.895 63 L HN 0.258 nan 8.230 nan 0.000 0.433 64 I N -0.366 120.216 120.570 0.020 0.000 2.423 64 I HA -0.348 3.824 4.170 0.004 0.000 0.254 64 I C 2.541 178.673 176.117 0.025 0.000 1.151 64 I CA 1.376 62.682 61.300 0.010 0.000 1.421 64 I CB 0.145 38.143 38.000 -0.003 0.000 1.079 64 I HN 0.401 nan 8.210 nan 0.000 0.431 65 Q N -0.369 119.452 119.800 0.036 0.000 2.134 65 Q HA -0.249 4.094 4.340 0.004 0.000 0.195 65 Q C 2.165 178.188 176.000 0.037 0.000 0.958 65 Q CA 1.398 57.216 55.803 0.024 0.000 0.840 65 Q CB -0.277 28.463 28.738 0.003 0.000 0.918 65 Q HN 0.617 nan 8.270 nan 0.000 0.467 66 H N -0.529 118.525 119.070 -0.027 0.000 2.390 66 H HA -0.193 4.366 4.556 0.005 0.000 0.298 66 H C 1.815 177.234 175.328 0.151 0.000 1.106 66 H CA 1.621 57.648 56.048 -0.034 0.000 1.297 66 H CB 0.125 29.937 29.762 0.083 0.000 1.375 66 H HN 0.330 nan 8.280 nan 0.000 0.509 67 L N 0.497 121.920 121.223 0.333 0.000 1.993 67 L HA -0.114 4.228 4.340 0.004 0.000 0.206 67 L C 2.408 179.448 176.870 0.283 0.000 1.074 67 L CA 2.027 57.019 54.840 0.254 0.000 0.746 67 L CB -0.825 41.065 42.059 -0.283 0.000 0.896 67 L HN 0.297 nan 8.230 nan 0.000 0.435 68 E N -0.629 119.634 120.200 0.105 0.000 2.147 68 E HA -0.290 4.062 4.350 0.004 0.000 0.199 68 E C 1.839 178.493 176.600 0.089 0.000 1.005 68 E CA 2.380 58.822 56.400 0.070 0.000 0.810 68 E CB -0.151 29.556 29.700 0.011 0.000 0.736 68 E HN 0.805 nan 8.360 nan 0.000 0.460 69 T N -2.435 112.161 114.554 0.071 0.000 2.706 69 T HA -0.076 4.277 4.350 0.004 0.000 0.255 69 T C 1.781 176.556 174.700 0.125 0.000 1.048 69 T CA 1.271 63.405 62.100 0.057 0.000 1.153 69 T CB -0.906 67.951 68.868 -0.019 0.000 0.865 69 T HN 0.366 nan 8.240 nan 0.000 0.414 70 H N -0.729 118.294 119.070 -0.079 0.000 2.563 70 H HA 0.095 4.653 4.556 0.004 0.000 0.272 70 H C -0.123 174.885 175.328 -0.534 0.000 1.005 70 H CA -0.048 55.780 56.048 -0.366 0.000 1.171 70 H CB 0.065 29.472 29.762 -0.592 0.000 1.351 70 H HN 0.399 nan 8.280 nan 0.000 0.602 71 W N 1.032 122.426 121.300 0.156 0.000 1.067 71 W HA 0.135 4.798 4.660 0.004 0.000 0.313 71 W C -2.300 174.251 176.519 0.054 0.000 0.868 71 W CA -1.552 55.864 57.345 0.118 0.000 1.561 71 W CB 0.574 30.158 29.460 0.206 0.000 1.608 71 W HN 0.076 nan 8.180 nan 0.000 0.485 72 P HA -0.237 nan 4.420 nan 0.000 0.220 72 P C 1.170 178.452 177.300 -0.029 0.000 1.144 72 P CA 1.554 64.680 63.100 0.044 0.000 0.800 72 P CB 0.221 31.921 31.700 -0.001 0.000 0.772 73 N N -1.361 117.274 118.700 -0.109 0.000 2.573 73 N HA -0.107 4.636 4.740 0.004 0.000 0.187 73 N C -0.480 174.757 175.510 -0.455 0.000 1.107 73 N CA 0.481 53.326 53.050 -0.340 0.000 0.918 73 N CB -0.291 37.885 38.487 -0.518 0.000 0.966 73 N HN 0.087 nan 8.380 nan 0.000 0.448 74 Y N -0.419 119.927 120.300 0.077 0.000 2.442 74 Y HA 0.557 5.110 4.550 0.005 0.000 0.344 74 Y C -0.004 175.830 175.900 -0.110 0.000 0.976 74 Y CA -1.046 57.069 58.100 0.024 0.000 1.040 74 Y CB 1.408 39.925 38.460 0.095 0.000 1.228 74 Y HN -0.254 nan 8.280 nan 0.000 0.451 75 R N 2.071 122.490 120.500 -0.137 0.000 2.832 75 R HA 0.711 5.053 4.340 0.004 0.000 0.271 75 R C -1.695 174.251 176.300 -0.589 0.000 0.996 75 R CA -1.278 54.520 56.100 -0.503 0.000 0.977 75 R CB 2.716 32.356 30.300 -1.100 0.000 1.168 75 R HN 0.693 nan 8.270 nan 0.000 0.482 76 L N 0.281 121.239 121.223 -0.441 0.000 2.436 76 L HA 0.440 4.782 4.340 0.004 0.000 0.268 76 L C -0.382 176.471 176.870 -0.028 0.000 0.974 76 L CA -0.205 54.502 54.840 -0.222 0.000 0.826 76 L CB 2.066 44.012 42.059 -0.187 0.000 1.291 76 L HN 0.772 nan 8.230 nan 0.000 0.406 77 S N 1.944 117.744 115.700 0.166 0.000 2.646 77 S HA 0.387 4.860 4.470 0.004 0.000 0.276 77 S C 0.399 175.070 174.600 0.120 0.000 1.222 77 S CA -0.471 57.869 58.200 0.233 0.000 1.014 77 S CB 1.100 64.460 63.200 0.267 0.000 0.991 77 S HN 0.724 nan 8.310 nan 0.000 0.533 78 D N 1.717 122.210 120.400 0.155 0.000 2.117 78 D HA -0.087 4.556 4.640 0.004 0.000 0.198 78 D C 1.883 178.351 176.300 0.280 0.000 0.982 78 D CA 1.857 55.992 54.000 0.225 0.000 0.828 78 D CB -0.754 40.217 40.800 0.284 0.000 0.967 78 D HN 0.770 nan 8.370 nan 0.000 0.464 79 T N 1.329 115.997 114.554 0.189 0.000 2.635 79 T HA -0.142 4.211 4.350 0.004 0.000 0.267 79 T C 2.386 177.154 174.700 0.114 0.000 1.040 79 T CA 1.025 63.216 62.100 0.151 0.000 1.156 79 T CB -0.761 68.159 68.868 0.086 0.000 0.863 79 T HN -0.030 nan 8.240 nan 0.000 0.430 80 V N 1.849 121.802 119.914 0.064 0.000 2.287 80 V HA -0.135 3.987 4.120 0.004 0.000 0.248 80 V C 2.474 178.532 176.094 -0.061 0.000 1.053 80 V CA 1.705 64.007 62.300 0.004 0.000 1.027 80 V CB -0.901 30.926 31.823 0.007 0.000 0.646 80 V HN 0.355 nan 8.190 nan 0.000 0.447 81 L N -0.269 120.886 121.223 -0.114 0.000 1.990 81 L HA -0.223 4.119 4.340 0.004 0.000 0.213 81 L C 2.302 178.948 176.870 -0.373 0.000 1.072 81 L CA 2.212 56.877 54.840 -0.293 0.000 0.755 81 L CB -0.854 40.941 42.059 -0.441 0.000 0.889 81 L HN 0.391 nan 8.230 nan 0.000 0.432 82 Y N -0.280 119.981 120.300 -0.064 0.000 2.421 82 Y HA -0.179 4.374 4.550 0.004 0.000 0.292 82 Y C 2.431 178.303 175.900 -0.047 0.000 1.136 82 Y CA 1.449 59.512 58.100 -0.061 0.000 1.255 82 Y CB -0.870 37.580 38.460 -0.016 0.000 0.991 82 Y HN 0.264 nan 8.280 nan 0.000 0.552 83 T N -0.234 114.354 114.554 0.055 0.000 2.668 83 T HA -0.215 4.138 4.350 0.004 0.000 0.262 83 T C 2.324 177.028 174.700 0.007 0.000 1.045 83 T CA 1.287 63.407 62.100 0.034 0.000 1.152 83 T CB -0.764 68.105 68.868 0.003 0.000 0.864 83 T HN 0.426 nan 8.240 nan 0.000 0.419 84 A N 1.544 124.326 122.820 -0.063 0.000 1.884 84 A HA -0.115 4.207 4.320 0.004 0.000 0.219 84 A C 2.364 179.919 177.584 -0.049 0.000 1.197 84 A CA 1.672 53.662 52.037 -0.078 0.000 0.637 84 A CB -1.212 17.686 19.000 -0.169 0.000 0.827 84 A HN 0.459 nan 8.150 nan 0.000 0.450 85 L N -0.541 120.580 121.223 -0.170 0.000 1.990 85 L HA -0.298 4.045 4.340 0.004 0.000 0.213 85 L C 2.673 179.501 176.870 -0.071 0.000 1.072 85 L CA 2.289 56.987 54.840 -0.236 0.000 0.755 85 L CB -0.496 41.300 42.059 -0.438 0.000 0.889 85 L HN 0.559 nan 8.230 nan 0.000 0.432 86 K N -0.054 120.355 120.400 0.014 0.000 2.015 86 K HA -0.304 4.019 4.320 0.004 0.000 0.216 86 K C 2.237 178.862 176.600 0.042 0.000 1.052 86 K CA 2.314 58.633 56.287 0.054 0.000 0.937 86 K CB -0.457 32.092 32.500 0.082 0.000 0.719 86 K HN 0.104 nan 8.250 nan 0.000 0.446 87 F N 1.876 121.798 119.950 -0.047 0.000 2.063 87 F HA -0.269 4.260 4.527 0.004 0.000 0.298 87 F C 1.852 177.621 175.800 -0.053 0.000 1.105 87 F CA 1.829 59.799 58.000 -0.050 0.000 1.215 87 F CB -0.464 38.496 39.000 -0.067 0.000 0.972 87 F HN 0.066 nan 8.300 nan 0.000 0.483 88 L N -0.071 121.078 121.223 -0.124 0.000 2.127 88 L HA -0.227 4.116 4.340 0.004 0.000 0.211 88 L C 2.371 179.117 176.870 -0.206 0.000 1.089 88 L CA 1.772 56.486 54.840 -0.210 0.000 0.757 88 L CB -0.688 41.317 42.059 -0.091 0.000 0.899 88 L HN 0.297 nan 8.230 nan 0.000 0.434 89 E N -0.344 119.780 120.200 -0.126 0.000 2.033 89 E HA -0.167 4.185 4.350 0.004 0.000 0.189 89 E C 1.694 178.223 176.600 -0.118 0.000 0.979 89 E CA 0.973 57.331 56.400 -0.070 0.000 0.802 89 E CB -0.132 29.574 29.700 0.010 0.000 0.763 89 E HN 0.424 nan 8.360 nan 0.000 0.449 90 D N 1.266 121.580 120.400 -0.144 0.000 2.158 90 D HA -0.160 4.483 4.640 0.004 0.000 0.197 90 D C 1.405 177.577 176.300 -0.213 0.000 0.995 90 D CA 1.077 54.989 54.000 -0.148 0.000 0.846 90 D CB -0.110 40.613 40.800 -0.127 0.000 0.941 90 D HN 0.163 nan 8.370 nan 0.000 0.456 91 E N 0.293 120.276 120.200 -0.363 0.000 2.465 91 E HA 0.013 4.365 4.350 0.004 0.000 0.191 91 E C 0.053 176.526 176.600 -0.212 0.000 1.053 91 E CA -0.093 56.102 56.400 -0.341 0.000 0.869 91 E CB 0.241 29.589 29.700 -0.586 0.000 0.977 91 E HN 0.353 nan 8.360 nan 0.000 0.483 92 Q N -0.026 119.677 119.800 -0.162 0.000 2.439 92 Q HA -0.209 4.133 4.340 0.004 0.000 0.325 92 Q C 0.746 176.693 176.000 -0.090 0.000 1.372 92 Q CA 0.438 56.183 55.803 -0.097 0.000 0.909 92 Q CB -1.534 27.163 28.738 -0.068 0.000 1.167 92 Q HN 0.428 nan 8.270 nan 0.000 0.418 93 I N -1.368 119.137 120.570 -0.108 0.000 3.883 93 I HA 0.121 4.293 4.170 0.004 0.000 0.305 93 I C 0.604 176.690 176.117 -0.051 0.000 1.247 93 I CA 0.048 61.299 61.300 -0.082 0.000 1.350 93 I CB 0.559 38.499 38.000 -0.100 0.000 1.194 93 I HN 0.121 nan 8.210 nan 0.000 0.441 94 I N 0.248 120.792 120.570 -0.043 0.000 2.410 94 I HA 0.309 4.481 4.170 0.004 0.000 0.286 94 I C 0.010 176.162 176.117 0.058 0.000 1.009 94 I CA -0.000 61.304 61.300 0.008 0.000 1.111 94 I CB 1.647 39.639 38.000 -0.013 0.000 1.262 94 I HN -0.135 nan 8.210 nan 0.000 0.443 95 S N 3.696 119.439 115.700 0.072 0.000 2.745 95 S HA 0.942 5.414 4.470 0.004 0.000 0.292 95 S C -0.133 174.512 174.600 0.075 0.000 1.133 95 S CA -0.150 58.091 58.200 0.068 0.000 0.998 95 S CB 1.280 64.508 63.200 0.047 0.000 1.087 95 S HN 0.774 nan 8.310 nan 0.000 0.551 96 G N -0.088 108.708 108.800 -0.006 0.000 2.733 96 G HA2 0.745 4.708 3.960 0.004 0.000 0.288 96 G HA3 0.745 4.708 3.960 0.004 0.000 0.288 96 G C -1.982 172.890 174.900 -0.047 0.000 1.373 96 G CA -0.666 44.314 45.100 -0.200 0.000 0.895 96 G HN 0.977 nan 8.290 nan 0.000 0.479 97 Y N -3.052 117.038 120.300 -0.349 0.000 2.573 97 Y HA 0.615 5.167 4.550 0.005 0.000 0.328 97 Y C -1.681 174.054 175.900 -0.276 0.000 1.170 97 Y CA -2.390 55.587 58.100 -0.204 0.000 1.078 97 Y CB 0.571 38.985 38.460 -0.077 0.000 1.341 97 Y HN 0.591 nan 8.280 nan 0.000 0.459 98 W N 2.995 124.293 121.300 -0.004 0.000 2.283 98 W HA 0.738 5.401 4.660 0.004 0.000 0.341 98 W C -0.308 176.214 176.519 0.005 0.000 1.206 98 W CA -0.384 56.913 57.345 -0.079 0.000 1.294 98 W CB 1.133 30.567 29.460 -0.043 0.000 1.154 98 W HN 0.298 nan 8.180 nan 0.000 0.613 99 K N 1.482 122.013 120.400 0.219 0.000 2.523 99 K HA 0.179 4.501 4.320 0.004 0.000 0.257 99 K C -1.139 175.519 176.600 0.098 0.000 0.932 99 K CA -1.360 55.012 56.287 0.142 0.000 0.812 99 K CB 2.117 34.657 32.500 0.067 0.000 1.326 99 K HN 0.223 nan 8.250 nan 0.000 0.433 100 K N 1.693 122.139 120.400 0.078 0.000 2.339 100 K HA 0.190 4.513 4.320 0.004 0.000 0.286 100 K C -0.869 175.744 176.600 0.021 0.000 1.050 100 K CA -0.125 56.188 56.287 0.043 0.000 0.956 100 K CB 0.583 33.105 32.500 0.036 0.000 0.990 100 K HN 0.256 nan 8.250 nan 0.000 0.475 101 V N 5.201 125.118 119.914 0.006 0.000 2.333 101 V HA 0.171 4.294 4.120 0.004 0.000 0.274 101 V C 0.289 176.385 176.094 0.003 0.000 1.028 101 V CA -0.857 61.438 62.300 -0.007 0.000 0.851 101 V CB 0.834 32.640 31.823 -0.029 0.000 1.000 101 V HN 0.888 nan 8.190 nan 0.000 0.456 102 E N 3.641 123.847 120.200 0.010 0.000 2.529 102 E HA 0.178 4.530 4.350 0.004 0.000 0.259 102 E C 1.266 177.872 176.600 0.011 0.000 0.966 102 E CA 1.038 57.445 56.400 0.012 0.000 0.937 102 E CB 0.331 30.041 29.700 0.018 0.000 0.923 102 E HN 1.108 nan 8.360 nan 0.000 0.468 103 G N 4.237 113.043 108.800 0.009 0.000 2.160 103 G HA2 -0.328 3.634 3.960 0.004 0.000 0.251 103 G HA3 -0.328 3.634 3.960 0.004 0.000 0.251 103 G C 0.170 175.074 174.900 0.007 0.000 1.008 103 G CA 0.619 45.724 45.100 0.009 0.000 0.724 103 G HN 0.582 nan 8.290 nan 0.000 0.514 104 R N -0.892 119.611 120.500 0.005 0.000 2.585 104 R HA 0.422 4.764 4.340 0.004 0.000 0.288 104 R C 1.435 177.734 176.300 -0.001 0.000 1.194 104 R CA 0.114 56.216 56.100 0.003 0.000 1.006 104 R CB -0.002 30.302 30.300 0.006 0.000 1.229 104 R HN 0.444 nan 8.270 nan 0.000 0.412 105 G N 3.137 111.934 108.800 -0.005 0.000 2.507 105 G HA2 -0.293 3.670 3.960 0.004 0.000 0.221 105 G HA3 -0.293 3.670 3.960 0.004 0.000 0.221 105 G C 0.644 175.533 174.900 -0.018 0.000 1.119 105 G CA 0.419 45.511 45.100 -0.013 0.000 0.751 105 G HN 0.501 nan 8.290 nan 0.000 0.574 106 R N 1.913 122.408 120.500 -0.008 0.000 2.404 106 R HA 0.163 4.505 4.340 0.004 0.000 0.315 106 R C -1.438 174.871 176.300 0.016 0.000 1.032 106 R CA -1.265 54.835 56.100 -0.001 0.000 0.992 106 R CB 0.744 31.052 30.300 0.013 0.000 0.959 106 R HN 0.152 nan 8.270 nan 0.000 0.428 107 P HA -0.010 nan 4.420 nan 0.000 0.330 107 P C -1.204 176.192 177.300 0.161 0.000 1.377 107 P CA 0.062 63.218 63.100 0.092 0.000 0.793 107 P CB 0.386 32.127 31.700 0.069 0.000 1.813 108 R N -0.996 119.688 120.500 0.307 0.000 2.808 108 R HA 0.287 4.630 4.340 0.004 0.000 0.254 108 R C -0.936 175.269 176.300 -0.158 0.000 1.145 108 R CA -0.751 55.386 56.100 0.063 0.000 1.066 108 R CB 0.864 31.043 30.300 -0.202 0.000 1.268 108 R HN 0.466 nan 8.270 nan 0.000 0.447 109 R N 4.951 125.071 120.500 -0.634 0.000 2.349 109 R HA 0.507 4.850 4.340 0.004 0.000 0.299 109 R C -0.472 175.336 176.300 -0.821 0.000 1.027 109 R CA -0.786 54.594 56.100 -1.201 0.000 0.958 109 R CB 1.276 30.472 30.300 -1.839 0.000 1.047 109 R HN 0.354 nan 8.270 nan 0.000 0.468 110 M N 2.238 121.246 119.600 -0.988 0.000 2.753 110 M HA 0.428 4.910 4.480 0.004 0.000 0.299 110 M C -0.904 174.816 176.300 -0.966 0.000 1.219 110 M CA -0.808 53.990 55.300 -0.836 0.000 0.900 110 M CB 1.444 33.306 32.600 -1.230 0.000 1.628 110 M HN 0.626 nan 8.290 nan 0.000 0.502 111 Y N -0.297 119.854 120.300 -0.248 0.000 2.634 111 Y HA 0.571 5.123 4.550 0.004 0.000 0.340 111 Y C -0.545 175.357 175.900 0.003 0.000 1.058 111 Y CA -0.656 57.375 58.100 -0.114 0.000 1.081 111 Y CB 1.925 40.314 38.460 -0.118 0.000 1.295 111 Y HN 0.581 nan 8.280 nan 0.000 0.487 112 Q N 0.188 120.105 119.800 0.194 0.000 2.617 112 Q HA 0.398 4.740 4.340 0.004 0.000 0.270 112 Q C -2.109 173.932 176.000 0.069 0.000 0.967 112 Q CA -0.944 54.939 55.803 0.134 0.000 0.887 112 Q CB 1.671 30.516 28.738 0.177 0.000 1.516 112 Q HN 0.714 nan 8.270 nan 0.000 0.395 113 L N 2.186 123.426 121.223 0.027 0.000 2.540 113 L HA 0.158 4.501 4.340 0.004 0.000 0.276 113 L C 1.384 178.253 176.870 -0.002 0.000 1.212 113 L CA 0.636 55.470 54.840 -0.010 0.000 0.893 113 L CB 0.755 42.790 42.059 -0.039 0.000 1.138 113 L HN 1.087 nan 8.230 nan 0.000 0.491 114 A N 4.399 127.212 122.820 -0.012 0.000 1.859 114 A HA -0.279 4.044 4.320 0.004 0.000 0.218 114 A C 1.732 179.307 177.584 -0.015 0.000 1.242 114 A CA 2.299 54.329 52.037 -0.012 0.000 0.661 114 A CB -0.479 18.507 19.000 -0.024 0.000 0.842 114 A HN 0.936 nan 8.150 nan 0.000 0.455 115 Q N -3.027 116.759 119.800 -0.023 0.000 2.050 115 Q HA 0.510 4.853 4.340 0.004 0.000 0.200 115 Q C 1.578 177.562 176.000 -0.027 0.000 0.988 115 Q CA 0.934 56.723 55.803 -0.024 0.000 0.845 115 Q CB 0.110 28.833 28.738 -0.025 0.000 0.917 115 Q HN 0.797 nan 8.270 nan 0.000 0.481 116 A N -0.660 122.139 122.820 -0.035 0.000 3.134 116 A HA 0.055 4.377 4.320 0.004 0.000 0.200 116 A C -0.787 176.763 177.584 -0.056 0.000 1.506 116 A CA -0.378 51.633 52.037 -0.044 0.000 1.391 116 A CB -0.097 18.884 19.000 -0.032 0.000 1.156 116 A HN 0.267 nan 8.150 nan 0.000 0.432 117 N N 2.079 120.754 118.700 -0.042 0.000 2.800 117 N HA 0.305 5.048 4.740 0.004 0.000 0.240 117 N C -1.955 173.535 175.510 -0.033 0.000 1.096 117 N CA -0.120 52.906 53.050 -0.040 0.000 0.877 117 N CB 1.385 39.855 38.487 -0.028 0.000 1.138 117 N HN 0.452 nan 8.380 nan 0.000 0.509 118 D N 1.003 121.380 120.400 -0.038 0.000 2.461 118 D HA 0.150 4.792 4.640 0.004 0.000 0.240 118 D C -0.042 176.243 176.300 -0.025 0.000 1.094 118 D CA -0.346 53.636 54.000 -0.030 0.000 0.868 118 D CB 1.238 42.017 40.800 -0.035 0.000 1.062 118 D HN 0.244 nan 8.370 nan 0.000 0.530 119 D N 1.619 122.009 120.400 -0.017 0.000 2.315 119 D HA -0.177 4.466 4.640 0.004 0.000 0.211 119 D C 1.956 178.252 176.300 -0.006 0.000 0.977 119 D CA 0.789 54.783 54.000 -0.009 0.000 0.894 119 D CB 0.355 41.152 40.800 -0.005 0.000 0.910 119 D HN 0.343 nan 8.370 nan 0.000 0.490 120 R N 0.524 121.019 120.500 -0.008 0.000 2.062 120 R HA -0.120 4.223 4.340 0.004 0.000 0.229 120 R C 2.180 178.478 176.300 -0.003 0.000 1.128 120 R CA 1.568 57.667 56.100 -0.002 0.000 0.960 120 R CB -0.191 30.105 30.300 -0.005 0.000 0.855 120 R HN 0.220 nan 8.270 nan 0.000 0.432 121 S N 0.359 116.049 115.700 -0.017 0.000 2.383 121 S HA -0.174 4.299 4.470 0.004 0.000 0.227 121 S C 2.145 176.736 174.600 -0.015 0.000 1.026 121 S CA 1.047 59.233 58.200 -0.024 0.000 0.981 121 S CB -0.373 62.800 63.200 -0.045 0.000 0.818 121 S HN 0.420 nan 8.310 nan 0.000 0.472 122 R N 0.771 121.262 120.500 -0.014 0.000 2.081 122 R HA -0.112 4.231 4.340 0.004 0.000 0.235 122 R C 1.430 177.743 176.300 0.021 0.000 1.131 122 R CA 1.938 58.039 56.100 0.001 0.000 0.960 122 R CB -0.552 29.745 30.300 -0.004 0.000 0.856 122 R HN 0.444 nan 8.270 nan 0.000 0.436 123 D N 0.372 120.782 120.400 0.016 0.000 2.219 123 D HA -0.106 4.537 4.640 0.004 0.000 0.205 123 D C 1.891 178.209 176.300 0.029 0.000 0.970 123 D CA 0.779 54.793 54.000 0.023 0.000 0.851 123 D CB 0.070 40.880 40.800 0.017 0.000 0.943 123 D HN 0.295 nan 8.370 nan 0.000 0.488 124 L N 0.288 121.524 121.223 0.022 0.000 2.127 124 L HA 0.022 4.364 4.340 0.004 0.000 0.203 124 L C 2.438 179.334 176.870 0.042 0.000 1.080 124 L CA 0.688 55.540 54.840 0.020 0.000 0.768 124 L CB -0.224 41.838 42.059 0.005 0.000 0.924 124 L HN -0.055 nan 8.230 nan 0.000 0.444 125 A N -0.524 122.328 122.820 0.053 0.000 1.930 125 A HA -0.268 4.054 4.320 0.004 0.000 0.217 125 A C 2.202 179.887 177.584 0.169 0.000 1.175 125 A CA 1.546 53.655 52.037 0.121 0.000 0.627 125 A CB -0.544 18.523 19.000 0.112 0.000 0.815 125 A HN 0.474 nan 8.150 nan 0.000 0.443 126 Q N -0.258 119.606 119.800 0.106 0.000 2.173 126 Q HA -0.187 4.156 4.340 0.004 0.000 0.208 126 Q C 1.584 177.649 176.000 0.110 0.000 0.989 126 Q CA 1.711 57.570 55.803 0.093 0.000 0.872 126 Q CB -0.270 28.504 28.738 0.061 0.000 0.909 126 Q HN 0.702 nan 8.270 nan 0.000 0.420 127 L N -0.433 120.861 121.223 0.118 0.000 2.610 127 L HA -0.042 4.300 4.340 0.004 0.000 0.232 127 L C 1.893 178.903 176.870 0.234 0.000 1.149 127 L CA 0.083 55.002 54.840 0.132 0.000 0.872 127 L CB -0.444 41.662 42.059 0.078 0.000 0.992 127 L HN 0.455 nan 8.230 nan 0.000 0.447 128 W N 1.565 122.862 121.300 -0.004 0.000 2.539 128 W HA -0.114 4.548 4.660 0.004 0.000 0.315 128 W C 1.991 178.545 176.519 0.058 0.000 1.148 128 W CA 0.587 57.918 57.345 -0.023 0.000 1.403 128 W CB 0.128 29.558 29.460 -0.051 0.000 1.168 128 W HN 0.033 nan 8.180 nan 0.000 0.489 129 E N 0.733 120.884 120.200 -0.083 0.000 2.048 129 E HA -0.303 4.049 4.350 0.004 0.000 0.202 129 E C 2.088 178.624 176.600 -0.106 0.000 1.021 129 E CA 1.966 58.237 56.400 -0.215 0.000 0.825 129 E CB -0.604 29.067 29.700 -0.048 0.000 0.756 129 E HN 0.280 nan 8.360 nan 0.000 0.454 130 R N -0.136 120.366 120.500 0.002 0.000 2.113 130 R HA -0.238 4.105 4.340 0.004 0.000 0.244 130 R C 2.418 178.722 176.300 0.006 0.000 1.142 130 R CA 1.934 58.042 56.100 0.014 0.000 0.953 130 R CB -0.624 29.705 30.300 0.048 0.000 0.860 130 R HN 0.310 nan 8.270 nan 0.000 0.438 131 Y N 1.559 121.819 120.300 -0.067 0.000 2.128 131 Y HA -0.224 4.329 4.550 0.004 0.000 0.284 131 Y C 2.022 177.842 175.900 -0.133 0.000 1.154 131 Y CA 1.534 59.594 58.100 -0.066 0.000 1.149 131 Y CB -0.347 38.114 38.460 0.001 0.000 0.976 131 Y HN -0.018 nan 8.280 nan 0.000 0.505 132 L N -0.422 120.671 121.223 -0.216 0.000 2.123 132 L HA -0.400 3.943 4.340 0.004 0.000 0.217 132 L C 2.406 179.166 176.870 -0.183 0.000 1.081 132 L CA 1.591 56.260 54.840 -0.284 0.000 0.772 132 L CB -0.857 40.968 42.059 -0.389 0.000 0.890 132 L HN 0.270 nan 8.230 nan 0.000 0.437 133 S N -0.972 114.627 115.700 -0.169 0.000 2.472 133 S HA -0.137 4.335 4.470 0.004 0.000 0.213 133 S C 1.015 175.521 174.600 -0.155 0.000 1.064 133 S CA 1.212 59.341 58.200 -0.119 0.000 1.144 133 S CB -0.180 62.968 63.200 -0.087 0.000 1.085 133 S HN 0.445 nan 8.310 nan 0.000 0.405 134 S N 0.000 115.590 115.700 -0.183 0.000 2.498 134 S HA 0.000 4.473 4.470 0.004 0.000 0.327 134 S CA 0.000 58.091 58.200 -0.182 0.000 1.107 134 S CB 0.000 63.142 63.200 -0.098 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517