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_A 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 0.000 176.222 176.300 -0.130 0.000 1.140 23 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 23 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 24 D N 1.165 121.515 120.400 -0.083 0.000 2.385 24 D HA 0.562 5.203 4.640 0.002 0.000 0.254 24 D C 0.060 176.311 176.300 -0.082 0.000 1.053 24 D CA -0.548 53.404 54.000 -0.081 0.000 0.992 24 D CB 1.096 41.913 40.800 0.028 0.000 1.145 24 D HN 0.585 nan 8.370 nan 0.000 0.523 25 F N -0.209 119.783 119.950 0.070 0.000 2.408 25 F HA -0.040 4.487 4.527 0.002 0.000 0.300 25 F C 2.019 177.921 175.800 0.169 0.000 1.090 25 F CA 1.093 59.169 58.000 0.126 0.000 1.427 25 F CB -0.126 38.927 39.000 0.089 0.000 1.070 25 F HN 0.542 nan 8.300 nan 0.000 0.549 26 E N -0.776 119.569 120.200 0.242 0.000 2.435 26 E HA -0.098 4.253 4.350 0.002 0.000 0.195 26 E C 1.199 177.922 176.600 0.204 0.000 1.029 26 E CA 0.944 57.455 56.400 0.184 0.000 0.865 26 E CB -0.305 29.459 29.700 0.106 0.000 0.833 26 E HN 0.368 nan 8.360 nan 0.000 0.510 27 D N 1.287 121.788 120.400 0.168 0.000 2.120 27 D HA -0.018 4.623 4.640 0.002 0.000 0.202 27 D C 2.096 178.523 176.300 0.211 0.000 0.972 27 D CA 0.855 54.943 54.000 0.147 0.000 0.837 27 D CB 0.088 40.924 40.800 0.060 0.000 0.989 27 D HN 0.260 nan 8.370 nan 0.000 0.469 28 I N 0.537 121.224 120.570 0.194 0.000 2.226 28 I HA -0.297 3.874 4.170 0.002 0.000 0.245 28 I C 2.288 178.598 176.117 0.321 0.000 1.100 28 I CA 1.164 62.588 61.300 0.206 0.000 1.374 28 I CB -0.291 37.776 38.000 0.111 0.000 1.057 28 I HN -0.013 nan 8.210 nan 0.000 0.413 29 Y N 0.285 120.703 120.300 0.197 0.000 2.184 29 Y HA -0.115 4.436 4.550 0.002 0.000 0.290 29 Y C 2.420 178.460 175.900 0.234 0.000 1.129 29 Y CA 1.093 59.290 58.100 0.161 0.000 1.144 29 Y CB -0.389 38.122 38.460 0.085 0.000 0.995 29 Y HN -0.015 nan 8.280 nan 0.000 0.513 30 R N -0.273 120.446 120.500 0.365 0.000 2.362 30 R HA -0.111 4.230 4.340 0.002 0.000 0.204 30 R C 0.980 177.452 176.300 0.287 0.000 1.088 30 R CA 0.369 56.627 56.100 0.262 0.000 1.121 30 R CB -0.590 29.828 30.300 0.196 0.000 0.954 30 R HN 0.386 nan 8.270 nan 0.000 0.478 31 F N -1.609 118.468 119.950 0.212 0.000 2.637 31 F HA 0.186 4.714 4.527 0.001 0.000 0.284 31 F C 0.725 176.608 175.800 0.139 0.000 1.105 31 F CA 0.006 58.100 58.000 0.156 0.000 1.356 31 F CB 0.208 39.300 39.000 0.154 0.000 1.096 31 F HN -0.090 nan 8.300 nan 0.000 0.616 32 F N 1.175 121.159 119.950 0.055 0.000 2.661 32 F HA 0.040 4.568 4.527 0.002 0.000 0.298 32 F C 2.014 177.762 175.800 -0.085 0.000 1.137 32 F CA 0.972 58.942 58.000 -0.050 0.000 1.454 32 F CB -0.386 38.620 39.000 0.010 0.000 1.103 32 F HN 0.117 nan 8.300 nan 0.000 0.577 33 Q N -1.628 118.243 119.800 0.119 0.000 2.390 33 Q HA 0.033 4.374 4.340 0.002 0.000 0.216 33 Q C 0.173 176.159 176.000 -0.024 0.000 0.916 33 Q CA 0.557 56.392 55.803 0.054 0.000 0.911 33 Q CB 0.540 29.330 28.738 0.087 0.000 1.035 33 Q HN 0.036 nan 8.270 nan 0.000 0.541 34 D N 1.692 122.064 120.400 -0.046 0.000 2.795 34 D HA 0.200 4.841 4.640 0.002 0.000 0.335 34 D C -2.416 173.768 176.300 -0.193 0.000 1.262 34 D CA -1.658 52.294 54.000 -0.080 0.000 0.885 34 D CB 0.938 41.731 40.800 -0.011 0.000 1.047 34 D HN 0.072 nan 8.370 nan 0.000 0.500 35 P HA 0.266 nan 4.420 nan 0.000 0.272 35 P C -2.600 174.543 177.300 -0.261 0.000 1.223 35 P CA -1.099 61.663 63.100 -0.563 0.000 0.784 35 P CB 0.230 31.539 31.700 -0.652 0.000 0.923 36 P HA 0.164 nan 4.420 nan 0.000 0.269 36 P C -2.013 175.277 177.300 -0.017 0.000 1.215 36 P CA -0.769 62.324 63.100 -0.012 0.000 0.780 36 P CB -0.926 30.828 31.700 0.089 0.000 0.898 37 P HA 0.117 nan 4.420 nan 0.000 0.274 37 P C -0.764 176.552 177.300 0.028 0.000 1.246 37 P CA -0.079 62.975 63.100 -0.077 0.000 0.795 37 P CB 0.509 32.117 31.700 -0.154 0.000 1.006 38 H N -0.064 118.907 119.070 -0.165 0.000 2.652 38 H HA 0.269 4.825 4.556 0.001 0.000 0.298 38 H C -0.426 174.989 175.328 0.145 0.000 1.076 38 H CA 0.197 56.270 56.048 0.043 0.000 1.360 38 H CB -0.510 29.286 29.762 0.057 0.000 1.421 38 H HN 0.240 nan 8.280 nan 0.000 0.464 39 Y N 3.865 124.207 120.300 0.070 0.000 2.496 39 Y HA 0.020 4.571 4.550 0.001 0.000 0.334 39 Y C 0.566 176.511 175.900 0.075 0.000 1.080 39 Y CA -0.210 57.927 58.100 0.061 0.000 1.355 39 Y CB 0.189 38.644 38.460 -0.008 0.000 1.193 39 Y HN 0.419 nan 8.280 nan 0.000 0.523 40 L N 3.509 124.809 121.223 0.128 0.000 2.506 40 L HA 0.034 4.375 4.340 0.002 0.000 0.281 40 L C 0.861 177.734 176.870 0.004 0.000 1.228 40 L CA -0.157 54.692 54.840 0.016 0.000 0.850 40 L CB 0.097 42.047 42.059 -0.182 0.000 1.110 40 L HN 0.690 nan 8.230 nan 0.000 0.496 41 S N 1.518 117.195 115.700 -0.038 0.000 2.655 41 S HA 0.226 4.697 4.470 0.002 0.000 0.265 41 S C 0.786 175.328 174.600 -0.096 0.000 1.240 41 S CA -0.797 57.374 58.200 -0.047 0.000 0.986 41 S CB 1.266 64.436 63.200 -0.050 0.000 0.985 41 S HN 0.579 nan 8.310 nan 0.000 0.562 42 K N 0.995 121.339 120.400 -0.093 0.000 2.063 42 K HA -0.075 4.246 4.320 0.002 0.000 0.208 42 K C 1.834 178.330 176.600 -0.174 0.000 1.048 42 K CA 1.743 57.958 56.287 -0.121 0.000 0.928 42 K CB -0.651 31.781 32.500 -0.113 0.000 0.713 42 K HN 0.644 nan 8.250 nan 0.000 0.442 43 E N 0.876 120.971 120.200 -0.175 0.000 2.051 43 E HA -0.082 4.269 4.350 0.002 0.000 0.192 43 E C 1.925 178.397 176.600 -0.213 0.000 0.991 43 E CA 0.952 57.233 56.400 -0.199 0.000 0.799 43 E CB -0.331 29.272 29.700 -0.162 0.000 0.748 43 E HN 0.157 nan 8.360 nan 0.000 0.449 44 L N 0.203 121.287 121.223 -0.232 0.000 2.079 44 L HA -0.219 4.122 4.340 0.002 0.000 0.210 44 L C 2.330 178.965 176.870 -0.392 0.000 1.081 44 L CA 1.079 55.733 54.840 -0.310 0.000 0.752 44 L CB -0.483 41.383 42.059 -0.320 0.000 0.896 44 L HN 0.176 nan 8.230 nan 0.000 0.433 45 A N -0.288 122.353 122.820 -0.297 0.000 1.845 45 A HA -0.157 4.164 4.320 0.002 0.000 0.215 45 A C 2.310 179.749 177.584 -0.242 0.000 1.195 45 A CA 1.770 53.652 52.037 -0.258 0.000 0.616 45 A CB -0.930 17.957 19.000 -0.189 0.000 0.832 45 A HN 0.152 nan 8.150 nan 0.000 0.443 46 V N -0.467 119.317 119.914 -0.216 0.000 2.380 46 V HA -0.377 3.744 4.120 0.002 0.000 0.251 46 V C 2.653 178.631 176.094 -0.193 0.000 1.063 46 V CA 2.214 64.408 62.300 -0.177 0.000 1.055 46 V CB -1.183 30.532 31.823 -0.181 0.000 0.657 46 V HN 0.740 nan 8.190 nan 0.000 0.455 47 C N -1.271 117.896 119.300 -0.221 0.000 2.518 47 C HA -0.089 4.372 4.460 0.002 0.000 0.279 47 C C 2.621 177.384 174.990 -0.379 0.000 1.279 47 C CA 0.737 59.638 59.018 -0.196 0.000 1.703 47 C CB -1.056 26.634 27.740 -0.084 0.000 2.072 47 C HN 0.694 nan 8.230 nan 0.000 0.487 48 Y N 2.088 121.887 120.300 -0.835 0.000 2.151 48 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 48 Y C 2.224 177.712 175.900 -0.686 0.000 1.166 48 Y CA 1.842 59.115 58.100 -1.378 0.000 1.163 48 Y CB -0.660 36.768 38.460 -1.720 0.000 0.974 48 Y HN 0.127 nan 8.280 nan 0.000 0.511 49 V N 0.613 120.101 119.914 -0.710 0.000 2.261 49 V HA -0.326 3.795 4.120 0.002 0.000 0.246 49 V C 2.579 178.385 176.094 -0.479 0.000 1.047 49 V CA 2.116 64.044 62.300 -0.619 0.000 1.015 49 V CB -0.801 30.802 31.823 -0.368 0.000 0.642 49 V HN 0.492 nan 8.190 nan 0.000 0.446 50 L N 0.014 121.035 121.223 -0.336 0.000 2.079 50 L HA -0.199 4.141 4.340 0.002 0.000 0.210 50 L C 2.654 179.366 176.870 -0.262 0.000 1.081 50 L CA 1.550 56.255 54.840 -0.226 0.000 0.752 50 L CB -0.709 41.269 42.059 -0.136 0.000 0.896 50 L HN 0.396 nan 8.230 nan 0.000 0.433 51 A N -0.754 121.873 122.820 -0.322 0.000 2.019 51 A HA -0.119 4.202 4.320 0.002 0.000 0.219 51 A C 2.235 179.581 177.584 -0.396 0.000 1.164 51 A CA 1.638 53.501 52.037 -0.290 0.000 0.644 51 A CB -0.481 18.469 19.000 -0.084 0.000 0.805 51 A HN 0.246 nan 8.150 nan 0.000 0.449 52 V N -0.292 119.370 119.914 -0.420 0.000 2.374 52 V HA -0.108 4.013 4.120 0.002 0.000 0.241 52 V C 2.371 178.344 176.094 -0.201 0.000 1.034 52 V CA 1.439 63.564 62.300 -0.291 0.000 1.037 52 V CB -0.666 30.933 31.823 -0.373 0.000 0.682 52 V HN 0.547 nan 8.190 nan 0.000 0.463 53 L N -0.285 120.818 121.223 -0.200 0.000 2.362 53 L HA -0.067 4.274 4.340 0.002 0.000 0.219 53 L C 2.534 179.381 176.870 -0.037 0.000 1.134 53 L CA 1.138 55.924 54.840 -0.090 0.000 0.807 53 L CB -0.560 41.458 42.059 -0.070 0.000 0.927 53 L HN 0.256 nan 8.230 nan 0.000 0.447 54 R N -1.057 119.392 120.500 -0.084 0.000 2.276 54 R HA -0.036 4.305 4.340 0.002 0.000 0.203 54 R C 1.298 177.720 176.300 0.202 0.000 1.017 54 R CA 0.727 56.834 56.100 0.011 0.000 1.010 54 R CB -0.051 30.225 30.300 -0.039 0.000 0.900 54 R HN 0.566 nan 8.270 nan 0.000 0.469 55 H N -0.820 118.255 119.070 0.008 0.000 2.986 55 H HA 0.160 4.717 4.556 0.002 0.000 0.267 55 H C 0.072 175.404 175.328 0.007 0.000 1.072 55 H CA -0.253 55.807 56.048 0.020 0.000 1.202 55 H CB 0.802 30.591 29.762 0.044 0.000 1.535 55 H HN 0.177 nan 8.280 nan 0.000 0.522 56 E N 0.737 121.000 120.200 0.104 0.000 2.429 56 E HA 0.150 4.501 4.350 0.002 0.000 0.277 56 E C -1.873 174.747 176.600 0.033 0.000 1.130 56 E CA -0.780 55.650 56.400 0.051 0.000 0.875 56 E CB 1.133 30.841 29.700 0.014 0.000 1.443 56 E HN -0.067 nan 8.360 nan 0.000 0.444 57 D N 0.098 120.526 120.400 0.046 0.000 2.163 57 D HA 0.666 5.307 4.640 0.002 0.000 0.248 57 D C -0.982 175.329 176.300 0.020 0.000 1.035 57 D CA 0.022 54.067 54.000 0.075 0.000 0.872 57 D CB 1.829 42.723 40.800 0.156 0.000 1.183 57 D HN 0.409 nan 8.370 nan 0.000 0.445 58 S N 0.351 116.064 115.700 0.021 0.000 2.615 58 S HA 0.616 5.086 4.470 0.002 0.000 0.269 58 S C -1.869 172.776 174.600 0.075 0.000 1.161 58 S CA -0.807 57.361 58.200 -0.053 0.000 0.817 58 S CB 0.411 63.508 63.200 -0.171 0.000 1.131 58 S HN 0.410 nan 8.310 nan 0.000 0.467 59 Y N -0.274 120.050 120.300 0.041 0.000 2.659 59 Y HA 0.812 5.363 4.550 0.001 0.000 0.333 59 Y C 1.248 177.182 175.900 0.057 0.000 1.064 59 Y CA -0.436 57.725 58.100 0.102 0.000 1.141 59 Y CB -0.019 38.480 38.460 0.064 0.000 1.316 59 Y HN 0.684 nan 8.280 nan 0.000 0.509 60 G N 0.543 109.545 108.800 0.336 0.000 2.777 60 G HA2 -0.380 3.581 3.960 0.002 0.000 0.217 60 G HA3 -0.380 3.581 3.960 0.002 0.000 0.217 60 G C 1.467 176.423 174.900 0.093 0.000 1.295 60 G CA 2.692 47.868 45.100 0.126 0.000 0.800 60 G HN 1.077 nan 8.290 nan 0.000 0.637 61 T N -0.814 113.892 114.554 0.255 0.000 2.803 61 T HA -0.145 4.206 4.350 0.002 0.000 0.269 61 T C 2.096 176.825 174.700 0.049 0.000 1.052 61 T CA 2.047 64.253 62.100 0.177 0.000 1.136 61 T CB -0.293 68.731 68.868 0.259 0.000 0.864 61 T HN 0.526 nan 8.240 nan 0.000 0.467 62 E N 0.844 120.948 120.200 -0.160 0.000 2.153 62 E HA -0.021 4.330 4.350 0.002 0.000 0.194 62 E C 2.083 178.587 176.600 -0.160 0.000 0.988 62 E CA 0.790 56.965 56.400 -0.376 0.000 0.811 62 E CB -0.442 28.596 29.700 -1.102 0.000 0.746 62 E HN 0.613 nan 8.360 nan 0.000 0.466 63 L N 1.065 122.220 121.223 -0.114 0.000 2.291 63 L HA -0.069 4.272 4.340 0.002 0.000 0.214 63 L C 2.486 179.437 176.870 0.136 0.000 1.120 63 L CA 0.695 55.564 54.840 0.049 0.000 0.799 63 L CB -0.507 41.535 42.059 -0.029 0.000 0.925 63 L HN 0.409 nan 8.230 nan 0.000 0.446 64 I N -3.105 117.481 120.570 0.026 0.000 2.494 64 I HA -0.160 4.011 4.170 0.002 0.000 0.250 64 I C 2.472 178.589 176.117 -0.000 0.000 1.112 64 I CA 0.947 62.240 61.300 -0.012 0.000 1.438 64 I CB -0.330 37.662 38.000 -0.013 0.000 1.111 64 I HN 0.193 nan 8.210 nan 0.000 0.431 65 Q N 0.714 120.527 119.800 0.023 0.000 2.079 65 Q HA -0.302 4.039 4.340 0.002 0.000 0.200 65 Q C 2.346 178.361 176.000 0.025 0.000 0.974 65 Q CA 2.028 57.842 55.803 0.019 0.000 0.840 65 Q CB -0.333 28.416 28.738 0.018 0.000 0.898 65 Q HN 0.705 nan 8.270 nan 0.000 0.430 66 H N 0.516 119.556 119.070 -0.051 0.000 2.353 66 H HA -0.191 4.365 4.556 0.001 0.000 0.298 66 H C 1.852 177.233 175.328 0.088 0.000 1.103 66 H CA 1.911 57.910 56.048 -0.082 0.000 1.293 66 H CB -0.342 29.412 29.762 -0.013 0.000 1.372 66 H HN 0.314 nan 8.280 nan 0.000 0.501 67 L N 0.715 121.981 121.223 0.072 0.000 2.017 67 L HA -0.101 4.240 4.340 0.002 0.000 0.208 67 L C 2.047 179.012 176.870 0.160 0.000 1.073 67 L CA 1.958 56.830 54.840 0.054 0.000 0.745 67 L CB -0.668 41.076 42.059 -0.525 0.000 0.894 67 L HN 0.424 nan 8.230 nan 0.000 0.432 68 E N -0.542 119.681 120.200 0.038 0.000 2.001 68 E HA -0.225 4.125 4.350 0.002 0.000 0.195 68 E C 2.022 178.656 176.600 0.056 0.000 1.002 68 E CA 2.077 58.507 56.400 0.050 0.000 0.819 68 E CB -0.656 29.043 29.700 -0.001 0.000 0.769 68 E HN 0.704 nan 8.360 nan 0.000 0.454 69 T N -0.872 113.685 114.554 0.006 0.000 2.721 69 T HA -0.245 4.106 4.350 0.002 0.000 0.268 69 T C 1.604 176.334 174.700 0.050 0.000 1.038 69 T CA 1.773 63.882 62.100 0.015 0.000 1.145 69 T CB -0.619 68.246 68.868 -0.004 0.000 0.858 69 T HN 0.322 nan 8.240 nan 0.000 0.459 70 H N -1.499 117.424 119.070 -0.244 0.000 2.553 70 H HA 0.176 4.733 4.556 0.001 0.000 0.265 70 H C -0.149 174.713 175.328 -0.778 0.000 0.964 70 H CA -0.156 55.516 56.048 -0.626 0.000 1.156 70 H CB 0.339 29.453 29.762 -1.081 0.000 1.411 70 H HN 0.384 nan 8.280 nan 0.000 0.558 71 W N 1.391 122.774 121.300 0.138 0.000 1.409 71 W HA 0.142 4.804 4.660 0.002 0.000 0.317 71 W C -2.461 174.144 176.519 0.144 0.000 0.947 71 W CA -1.621 55.826 57.345 0.170 0.000 1.333 71 W CB 0.436 30.058 29.460 0.270 0.000 1.459 71 W HN 0.036 nan 8.180 nan 0.000 0.409 72 P HA -0.210 nan 4.420 nan 0.000 0.222 72 P C 0.788 178.091 177.300 0.006 0.000 1.142 72 P CA 1.490 64.638 63.100 0.080 0.000 0.788 72 P CB 0.298 32.015 31.700 0.028 0.000 0.767 73 N N -1.721 116.956 118.700 -0.039 0.000 2.575 73 N HA -0.008 4.733 4.740 0.002 0.000 0.192 73 N C -0.250 174.900 175.510 -0.601 0.000 1.200 73 N CA 0.591 53.440 53.050 -0.334 0.000 0.897 73 N CB -0.369 37.834 38.487 -0.472 0.000 0.990 73 N HN 0.303 nan 8.380 nan 0.000 0.449 74 Y N -1.032 119.285 120.300 0.028 0.000 2.581 74 Y HA 0.620 5.171 4.550 0.001 0.000 0.345 74 Y C 0.183 175.974 175.900 -0.183 0.000 1.036 74 Y CA -1.091 56.989 58.100 -0.033 0.000 1.042 74 Y CB 1.497 39.986 38.460 0.048 0.000 1.289 74 Y HN -0.315 nan 8.280 nan 0.000 0.471 75 R N 1.117 121.512 120.500 -0.175 0.000 2.764 75 R HA 0.649 4.990 4.340 0.002 0.000 0.270 75 R C -2.197 173.924 176.300 -0.298 0.000 1.014 75 R CA -1.200 54.658 56.100 -0.404 0.000 0.904 75 R CB 2.573 32.262 30.300 -1.018 0.000 1.236 75 R HN 0.648 nan 8.270 nan 0.000 0.466 76 L N 0.982 122.091 121.223 -0.190 0.000 2.441 76 L HA 0.339 4.680 4.340 0.002 0.000 0.270 76 L C 0.465 177.351 176.870 0.027 0.000 0.973 76 L CA -0.086 54.700 54.840 -0.090 0.000 0.842 76 L CB 1.689 43.633 42.059 -0.191 0.000 1.239 76 L HN 0.861 nan 8.230 nan 0.000 0.406 77 S N 2.489 118.271 115.700 0.137 0.000 2.375 77 S HA 0.194 4.665 4.470 0.002 0.000 0.231 77 S C 0.325 174.974 174.600 0.081 0.000 1.319 77 S CA 0.619 58.906 58.200 0.145 0.000 0.983 77 S CB 0.262 63.545 63.200 0.138 0.000 0.889 77 S HN 0.683 nan 8.310 nan 0.000 0.489 78 D N -0.752 119.713 120.400 0.109 0.000 2.531 78 D HA 0.224 4.865 4.640 0.002 0.000 0.263 78 D C 2.083 178.527 176.300 0.240 0.000 1.057 78 D CA 0.678 54.783 54.000 0.175 0.000 0.909 78 D CB -0.599 40.340 40.800 0.233 0.000 1.236 78 D HN 0.531 nan 8.370 nan 0.000 0.494 79 T N 0.534 115.182 114.554 0.156 0.000 2.674 79 T HA -0.093 4.258 4.350 0.002 0.000 0.265 79 T C 2.128 176.891 174.700 0.106 0.000 1.039 79 T CA 1.186 63.367 62.100 0.135 0.000 1.150 79 T CB -0.271 68.639 68.868 0.070 0.000 0.864 79 T HN -0.062 nan 8.240 nan 0.000 0.427 80 V N 1.867 121.811 119.914 0.049 0.000 2.261 80 V HA -0.103 4.017 4.120 0.002 0.000 0.246 80 V C 2.445 178.512 176.094 -0.045 0.000 1.047 80 V CA 1.594 63.894 62.300 0.000 0.000 1.015 80 V CB -0.866 30.949 31.823 -0.013 0.000 0.642 80 V HN 0.408 nan 8.190 nan 0.000 0.446 81 L N -1.087 120.080 121.223 -0.093 0.000 2.129 81 L HA -0.240 4.101 4.340 0.002 0.000 0.212 81 L C 2.347 179.026 176.870 -0.319 0.000 1.087 81 L CA 2.018 56.720 54.840 -0.231 0.000 0.757 81 L CB -0.363 41.508 42.059 -0.314 0.000 0.896 81 L HN 0.324 nan 8.230 nan 0.000 0.434 82 Y N -0.510 119.782 120.300 -0.013 0.000 2.286 82 Y HA -0.149 4.402 4.550 0.001 0.000 0.293 82 Y C 2.591 178.497 175.900 0.011 0.000 1.124 82 Y CA 1.509 59.610 58.100 0.003 0.000 1.178 82 Y CB -0.399 38.077 38.460 0.027 0.000 1.010 82 Y HN 0.144 nan 8.280 nan 0.000 0.536 83 T N 0.018 114.650 114.554 0.129 0.000 2.652 83 T HA -0.277 4.074 4.350 0.002 0.000 0.267 83 T C 2.216 176.961 174.700 0.074 0.000 1.039 83 T CA 1.430 63.586 62.100 0.093 0.000 1.153 83 T CB -0.700 68.195 68.868 0.045 0.000 0.863 83 T HN 0.444 nan 8.240 nan 0.000 0.428 84 A N 1.309 124.128 122.820 -0.002 0.000 1.892 84 A HA -0.082 4.239 4.320 0.002 0.000 0.218 84 A C 2.361 179.955 177.584 0.017 0.000 1.188 84 A CA 1.469 53.489 52.037 -0.028 0.000 0.631 84 A CB -1.032 17.898 19.000 -0.118 0.000 0.822 84 A HN 0.472 nan 8.150 nan 0.000 0.447 85 L N -0.589 120.595 121.223 -0.065 0.000 1.989 85 L HA -0.254 4.087 4.340 0.002 0.000 0.211 85 L C 2.731 179.641 176.870 0.066 0.000 1.071 85 L CA 2.162 56.943 54.840 -0.097 0.000 0.749 85 L CB -0.525 41.411 42.059 -0.205 0.000 0.890 85 L HN 0.553 nan 8.230 nan 0.000 0.431 86 K N 0.134 120.611 120.400 0.130 0.000 2.020 86 K HA -0.296 4.025 4.320 0.002 0.000 0.212 86 K C 2.255 178.924 176.600 0.115 0.000 1.050 86 K CA 2.187 58.555 56.287 0.136 0.000 0.929 86 K CB -0.429 32.155 32.500 0.141 0.000 0.714 86 K HN 0.084 nan 8.250 nan 0.000 0.443 87 F N 1.920 121.875 119.950 0.008 0.000 2.043 87 F HA -0.218 4.309 4.527 0.001 0.000 0.297 87 F C 1.776 177.572 175.800 -0.007 0.000 1.118 87 F CA 1.734 59.731 58.000 -0.005 0.000 1.202 87 F CB -0.358 38.628 39.000 -0.023 0.000 0.965 87 F HN 0.022 nan 8.300 nan 0.000 0.482 88 L N -0.069 121.228 121.223 0.123 0.000 2.721 88 L HA -0.136 4.205 4.340 0.002 0.000 0.241 88 L C 1.871 178.719 176.870 -0.037 0.000 1.168 88 L CA 1.045 55.893 54.840 0.013 0.000 0.866 88 L CB -0.617 41.477 42.059 0.058 0.000 0.996 88 L HN 0.358 nan 8.230 nan 0.000 0.451 89 E N -0.345 119.829 120.200 -0.043 0.000 2.228 89 E HA -0.087 4.264 4.350 0.002 0.000 0.197 89 E C 1.309 177.862 176.600 -0.078 0.000 0.909 89 E CA 0.162 56.554 56.400 -0.013 0.000 0.911 89 E CB 0.411 30.146 29.700 0.057 0.000 0.887 89 E HN 0.305 nan 8.360 nan 0.000 0.481 90 D N 1.089 121.415 120.400 -0.123 0.000 2.392 90 D HA -0.102 4.539 4.640 0.002 0.000 0.228 90 D C 0.488 176.667 176.300 -0.201 0.000 1.003 90 D CA 0.610 54.527 54.000 -0.138 0.000 0.917 90 D CB 0.182 40.903 40.800 -0.133 0.000 0.890 90 D HN 0.245 nan 8.370 nan 0.000 0.532 91 E N -0.113 119.929 120.200 -0.263 0.000 2.538 91 E HA 0.035 4.386 4.350 0.002 0.000 0.207 91 E C 0.484 177.001 176.600 -0.139 0.000 1.002 91 E CA -0.224 56.025 56.400 -0.252 0.000 0.952 91 E CB 0.632 30.083 29.700 -0.415 0.000 1.031 91 E HN -0.045 nan 8.360 nan 0.000 0.476 92 Q N -0.368 119.371 119.800 -0.101 0.000 2.422 92 Q HA -0.214 4.127 4.340 0.002 0.000 0.245 92 Q C 0.940 176.916 176.000 -0.040 0.000 0.922 92 Q CA 0.547 56.317 55.803 -0.056 0.000 1.192 92 Q CB -2.011 26.699 28.738 -0.047 0.000 1.641 92 Q HN 0.430 nan 8.270 nan 0.000 0.552 93 I N -0.981 119.560 120.570 -0.047 0.000 2.286 93 I HA -0.075 4.096 4.170 0.002 0.000 0.245 93 I C 0.934 177.054 176.117 0.006 0.000 1.104 93 I CA 0.944 62.232 61.300 -0.020 0.000 1.397 93 I CB 0.079 38.069 38.000 -0.017 0.000 1.072 93 I HN 0.135 nan 8.210 nan 0.000 0.417 94 I N -0.125 120.460 120.570 0.024 0.000 2.569 94 I HA 0.244 4.415 4.170 0.002 0.000 0.296 94 I C -0.208 175.965 176.117 0.094 0.000 1.028 94 I CA -0.490 60.859 61.300 0.080 0.000 1.082 94 I CB 2.072 40.142 38.000 0.118 0.000 1.264 94 I HN 0.007 nan 8.210 nan 0.000 0.429 95 S N 3.144 118.896 115.700 0.086 0.000 2.542 95 S HA 0.881 5.352 4.470 0.002 0.000 0.293 95 S C -0.517 174.036 174.600 -0.079 0.000 1.089 95 S CA -0.659 57.546 58.200 0.009 0.000 0.961 95 S CB 2.076 65.271 63.200 -0.009 0.000 1.062 95 S HN 0.834 nan 8.310 nan 0.000 0.483 96 G N 0.851 109.486 108.800 -0.275 0.000 2.511 96 G HA2 0.788 4.749 3.960 0.002 0.000 0.318 96 G HA3 0.788 4.749 3.960 0.002 0.000 0.318 96 G C -1.329 173.316 174.900 -0.424 0.000 1.210 96 G CA -1.032 43.708 45.100 -0.601 0.000 0.969 96 G HN 1.179 nan 8.290 nan 0.000 0.484 97 Y N -2.991 116.888 120.300 -0.701 0.000 2.764 97 Y HA 0.725 5.276 4.550 0.001 0.000 0.331 97 Y C -1.399 174.055 175.900 -0.742 0.000 1.280 97 Y CA -2.446 55.210 58.100 -0.740 0.000 1.065 97 Y CB 0.924 39.168 38.460 -0.360 0.000 1.319 97 Y HN 0.559 nan 8.280 nan 0.000 0.453 98 W N 0.922 122.275 121.300 0.088 0.000 2.509 98 W HA 0.769 5.430 4.660 0.002 0.000 0.351 98 W C -0.369 176.185 176.519 0.060 0.000 1.107 98 W CA -0.866 56.474 57.345 -0.009 0.000 1.264 98 W CB 1.424 30.890 29.460 0.010 0.000 1.312 98 W HN 0.263 nan 8.180 nan 0.000 0.608 99 K N 1.984 122.535 120.400 0.252 0.000 2.543 99 K HA 0.215 4.536 4.320 0.002 0.000 0.255 99 K C -1.113 175.545 176.600 0.098 0.000 0.934 99 K CA -0.968 55.417 56.287 0.164 0.000 0.810 99 K CB 2.092 34.651 32.500 0.099 0.000 1.315 99 K HN 0.381 nan 8.250 nan 0.000 0.433 100 K N 1.455 121.906 120.400 0.085 0.000 2.202 100 K HA 0.347 4.668 4.320 0.002 0.000 0.264 100 K C -0.839 175.777 176.600 0.028 0.000 1.010 100 K CA -0.287 56.027 56.287 0.044 0.000 0.940 100 K CB 0.861 33.387 32.500 0.043 0.000 0.983 100 K HN 0.292 nan 8.250 nan 0.000 0.475 101 V N 0.752 120.671 119.914 0.008 0.000 2.498 101 V HA 0.373 4.494 4.120 0.002 0.000 0.283 101 V C -0.641 175.455 176.094 0.004 0.000 1.015 101 V CA -1.128 61.174 62.300 0.004 0.000 0.867 101 V CB 1.063 32.874 31.823 -0.020 0.000 1.025 101 V HN 0.778 nan 8.190 nan 0.000 0.441 102 E N 3.452 123.659 120.200 0.012 0.000 3.025 102 E HA 0.336 4.687 4.350 0.002 0.000 0.248 102 E C 1.253 177.857 176.600 0.006 0.000 0.938 102 E CA 2.151 58.558 56.400 0.010 0.000 0.958 102 E CB 0.013 29.722 29.700 0.015 0.000 0.898 102 E HN 1.526 nan 8.360 nan 0.000 0.537 103 G N 4.823 113.625 108.800 0.002 0.000 2.612 103 G HA2 -0.171 3.790 3.960 0.002 0.000 0.200 103 G HA3 -0.171 3.790 3.960 0.002 0.000 0.200 103 G C -0.180 174.717 174.900 -0.006 0.000 1.053 103 G CA -0.183 44.917 45.100 0.000 0.000 0.707 103 G HN 0.454 nan 8.290 nan 0.000 0.497 104 R N 1.128 121.622 120.500 -0.011 0.000 2.451 104 R HA 0.548 4.889 4.340 0.002 0.000 0.307 104 R C 0.467 176.753 176.300 -0.025 0.000 0.965 104 R CA -0.198 55.891 56.100 -0.018 0.000 0.865 104 R CB 1.276 31.564 30.300 -0.020 0.000 1.174 104 R HN 0.528 nan 8.270 nan 0.000 0.455 105 G N 3.768 112.552 108.800 -0.027 0.000 2.909 105 G HA2 0.005 3.966 3.960 0.002 0.000 0.269 105 G HA3 0.005 3.966 3.960 0.002 0.000 0.269 105 G C 0.077 174.946 174.900 -0.051 0.000 0.726 105 G CA -0.109 44.970 45.100 -0.035 0.000 2.082 105 G HN 0.272 nan 8.290 nan 0.000 0.588 106 R N 1.924 122.393 120.500 -0.053 0.000 2.569 106 R HA 0.208 4.549 4.340 0.002 0.000 0.293 106 R C -2.857 173.403 176.300 -0.067 0.000 1.186 106 R CA -1.388 54.669 56.100 -0.073 0.000 0.956 106 R CB 2.645 32.907 30.300 -0.064 0.000 1.196 106 R HN 0.222 nan 8.270 nan 0.000 0.444 107 P HA 0.086 nan 4.420 nan 0.000 0.271 107 P C -0.653 176.675 177.300 0.047 0.000 1.226 107 P CA -0.284 62.806 63.100 -0.017 0.000 0.765 107 P CB 0.999 32.649 31.700 -0.083 0.000 0.835 108 R N 3.095 123.630 120.500 0.058 0.000 2.349 108 R HA 0.276 4.617 4.340 0.002 0.000 0.299 108 R C 0.270 176.642 176.300 0.119 0.000 1.027 108 R CA -0.765 55.340 56.100 0.009 0.000 0.958 108 R CB 0.676 30.836 30.300 -0.233 0.000 1.047 108 R HN 0.349 nan 8.270 nan 0.000 0.468 109 R N 4.901 125.500 120.500 0.165 0.000 2.296 109 R HA 0.130 4.471 4.340 0.002 0.000 0.323 109 R C -0.353 175.821 176.300 -0.210 0.000 1.067 109 R CA -0.089 55.978 56.100 -0.056 0.000 0.946 109 R CB 0.498 30.804 30.300 0.010 0.000 0.991 109 R HN 0.509 nan 8.270 nan 0.000 0.448 110 M N 3.579 122.831 119.600 -0.580 0.000 2.513 110 M HA 0.348 4.829 4.480 0.002 0.000 0.291 110 M C -0.800 175.051 176.300 -0.749 0.000 1.190 110 M CA -0.485 54.456 55.300 -0.599 0.000 0.960 110 M CB 0.950 32.881 32.600 -1.114 0.000 1.517 110 M HN 0.490 nan 8.290 nan 0.000 0.499 111 Y N -0.316 119.825 120.300 -0.265 0.000 2.562 111 Y HA 0.506 5.057 4.550 0.002 0.000 0.345 111 Y C -0.117 175.793 175.900 0.017 0.000 1.045 111 Y CA -0.669 57.368 58.100 -0.105 0.000 1.028 111 Y CB 2.011 40.418 38.460 -0.088 0.000 1.297 111 Y HN 0.610 nan 8.280 nan 0.000 0.463 112 Q N 1.108 121.039 119.800 0.219 0.000 2.648 112 Q HA 0.547 4.887 4.340 0.002 0.000 0.300 112 Q C -2.087 173.978 176.000 0.109 0.000 0.954 112 Q CA -1.116 54.785 55.803 0.165 0.000 0.757 112 Q CB 2.085 30.940 28.738 0.196 0.000 1.482 112 Q HN 0.693 nan 8.270 nan 0.000 0.437 113 L N 1.417 122.680 121.223 0.067 0.000 2.380 113 L HA 0.302 4.643 4.340 0.002 0.000 0.273 113 L C 1.194 178.084 176.870 0.032 0.000 1.138 113 L CA 0.281 55.145 54.840 0.040 0.000 0.832 113 L CB 1.137 43.213 42.059 0.028 0.000 1.124 113 L HN 1.054 nan 8.230 nan 0.000 0.454 114 A N 3.425 126.258 122.820 0.023 0.000 2.125 114 A HA -0.069 4.252 4.320 0.002 0.000 0.219 114 A C 0.667 178.250 177.584 -0.002 0.000 1.156 114 A CA 1.145 53.187 52.037 0.008 0.000 0.671 114 A CB -0.030 18.971 19.000 0.000 0.000 0.794 114 A HN 0.828 nan 8.150 nan 0.000 0.459 115 Q N -4.477 115.325 119.800 0.003 0.000 2.831 115 Q HA 0.704 5.045 4.340 0.002 0.000 0.322 115 Q C 0.658 176.662 176.000 0.005 0.000 0.923 115 Q CA -0.051 55.752 55.803 -0.001 0.000 0.767 115 Q CB 1.253 29.990 28.738 -0.002 0.000 1.469 115 Q HN 0.106 nan 8.270 nan 0.000 0.496 116 A N 0.121 122.943 122.820 0.004 0.000 1.859 116 A HA 0.165 4.486 4.320 0.002 0.000 0.212 116 A C 0.218 177.810 177.584 0.014 0.000 1.238 116 A CA 0.719 52.761 52.037 0.009 0.000 0.613 116 A CB -0.031 18.971 19.000 0.004 0.000 0.904 116 A HN 0.557 nan 8.150 nan 0.000 0.457 117 N N 1.369 120.075 118.700 0.010 0.000 2.419 117 N HA 0.394 5.135 4.740 0.002 0.000 0.277 117 N C -1.847 173.670 175.510 0.011 0.000 1.006 117 N CA -0.045 53.012 53.050 0.012 0.000 0.923 117 N CB 1.484 39.977 38.487 0.010 0.000 1.140 117 N HN 0.314 nan 8.380 nan 0.000 0.488 118 D N 1.119 121.528 120.400 0.014 0.000 2.738 118 D HA 0.161 4.802 4.640 0.002 0.000 0.218 118 D C -0.580 175.729 176.300 0.016 0.000 1.345 118 D CA -0.294 53.714 54.000 0.012 0.000 0.943 118 D CB 1.231 42.037 40.800 0.010 0.000 1.514 118 D HN 0.367 nan 8.370 nan 0.000 0.585 119 D N 1.309 121.718 120.400 0.015 0.000 2.338 119 D HA 0.011 4.652 4.640 0.002 0.000 0.208 119 D C 1.813 178.125 176.300 0.019 0.000 0.997 119 D CA -0.150 53.861 54.000 0.018 0.000 0.880 119 D CB 0.543 41.353 40.800 0.017 0.000 0.980 119 D HN 0.159 nan 8.370 nan 0.000 0.509 120 R N 1.213 121.723 120.500 0.017 0.000 2.249 120 R HA -0.090 4.251 4.340 0.002 0.000 0.230 120 R C 1.067 177.382 176.300 0.026 0.000 1.121 120 R CA 1.440 57.554 56.100 0.022 0.000 0.997 120 R CB -0.027 30.284 30.300 0.019 0.000 0.867 120 R HN 0.324 nan 8.270 nan 0.000 0.465 121 S N -1.555 114.157 115.700 0.020 0.000 2.540 121 S HA 0.106 4.577 4.470 0.002 0.000 0.222 121 S C 1.682 176.289 174.600 0.011 0.000 1.008 121 S CA -0.559 57.650 58.200 0.015 0.000 0.939 121 S CB 0.254 63.458 63.200 0.007 0.000 0.865 121 S HN 0.265 nan 8.310 nan 0.000 0.499 122 R N 1.776 122.287 120.500 0.018 0.000 2.073 122 R HA -0.029 4.312 4.340 0.002 0.000 0.229 122 R C 1.036 177.352 176.300 0.028 0.000 1.120 122 R CA 1.934 58.049 56.100 0.025 0.000 0.967 122 R CB -0.249 30.069 30.300 0.029 0.000 0.862 122 R HN 0.494 nan 8.270 nan 0.000 0.436 123 D N 0.408 120.824 120.400 0.026 0.000 2.213 123 D HA -0.109 4.532 4.640 0.002 0.000 0.205 123 D C 2.061 178.379 176.300 0.029 0.000 0.961 123 D CA 0.667 54.684 54.000 0.028 0.000 0.853 123 D CB 0.071 40.886 40.800 0.025 0.000 0.967 123 D HN 0.268 nan 8.370 nan 0.000 0.496 124 L N 1.325 122.561 121.223 0.022 0.000 1.989 124 L HA -0.189 4.152 4.340 0.002 0.000 0.211 124 L C 2.733 179.615 176.870 0.020 0.000 1.071 124 L CA 1.373 56.221 54.840 0.014 0.000 0.749 124 L CB -0.442 41.621 42.059 0.007 0.000 0.890 124 L HN -0.006 nan 8.230 nan 0.000 0.431 125 A N -1.016 121.808 122.820 0.007 0.000 1.969 125 A HA -0.260 4.061 4.320 0.002 0.000 0.218 125 A C 2.238 179.867 177.584 0.076 0.000 1.169 125 A CA 1.592 53.638 52.037 0.014 0.000 0.635 125 A CB -0.549 18.427 19.000 -0.039 0.000 0.810 125 A HN 0.514 nan 8.150 nan 0.000 0.445 126 Q N -0.485 119.349 119.800 0.056 0.000 2.170 126 Q HA -0.095 4.245 4.340 0.002 0.000 0.203 126 Q C 1.896 177.933 176.000 0.061 0.000 0.976 126 Q CA 1.111 56.948 55.803 0.057 0.000 0.858 126 Q CB -0.171 28.593 28.738 0.043 0.000 0.907 126 Q HN 0.707 nan 8.270 nan 0.000 0.433 127 L N -0.274 120.992 121.223 0.071 0.000 2.093 127 L HA -0.164 4.177 4.340 0.002 0.000 0.208 127 L C 2.272 179.219 176.870 0.128 0.000 1.085 127 L CA 0.922 55.809 54.840 0.078 0.000 0.755 127 L CB -0.573 41.523 42.059 0.062 0.000 0.904 127 L HN 0.532 nan 8.230 nan 0.000 0.435 128 W N 1.800 123.057 121.300 -0.071 0.000 2.353 128 W HA -0.242 4.418 4.660 0.001 0.000 0.319 128 W C 2.100 178.580 176.519 -0.065 0.000 1.207 128 W CA 1.810 59.090 57.345 -0.107 0.000 1.291 128 W CB -0.111 29.252 29.460 -0.162 0.000 1.159 128 W HN 0.200 nan 8.180 nan 0.000 0.478 129 E N 0.355 120.492 120.200 -0.103 0.000 2.136 129 E HA -0.307 4.044 4.350 0.002 0.000 0.202 129 E C 2.042 178.523 176.600 -0.199 0.000 1.019 129 E CA 2.004 58.284 56.400 -0.201 0.000 0.819 129 E CB -0.564 29.124 29.700 -0.020 0.000 0.739 129 E HN 0.413 nan 8.360 nan 0.000 0.458 130 R N 0.083 120.525 120.500 -0.096 0.000 2.070 130 R HA -0.171 4.170 4.340 0.002 0.000 0.232 130 R C 2.355 178.578 176.300 -0.129 0.000 1.138 130 R CA 1.605 57.658 56.100 -0.077 0.000 0.936 130 R CB -0.722 29.569 30.300 -0.015 0.000 0.839 130 R HN 0.210 nan 8.270 nan 0.000 0.429 131 Y N 1.471 121.622 120.300 -0.248 0.000 2.228 131 Y HA -0.242 4.309 4.550 0.001 0.000 0.285 131 Y C 1.855 177.493 175.900 -0.437 0.000 1.178 131 Y CA 1.528 59.450 58.100 -0.297 0.000 1.202 131 Y CB -0.074 38.220 38.460 -0.276 0.000 0.974 131 Y HN 0.025 nan 8.280 nan 0.000 0.527 132 L N -1.189 119.710 121.223 -0.539 0.000 2.179 132 L HA -0.083 4.258 4.340 0.002 0.000 0.208 132 L C 1.526 178.222 176.870 -0.290 0.000 1.096 132 L CA 0.414 54.924 54.840 -0.551 0.000 0.779 132 L CB -0.527 41.082 42.059 -0.750 0.000 0.922 132 L HN -0.028 nan 8.230 nan 0.000 0.443 133 S N -0.190 115.369 115.700 -0.234 0.000 2.571 133 S HA 0.036 4.507 4.470 0.002 0.000 0.298 133 S C 0.573 175.088 174.600 -0.140 0.000 1.280 133 S CA 0.660 58.774 58.200 -0.144 0.000 1.052 133 S CB -0.046 63.084 63.200 -0.118 0.000 0.799 133 S HN 0.462 nan 8.310 nan 0.000 0.501 134 S N 0.000 115.645 115.700 -0.092 0.000 2.498 134 S HA 0.000 4.471 4.470 0.002 0.000 0.327 134 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 134 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517