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 2zkz_1_A DATA FIRST_RESID 11 DATA SEQUENCE YXSLEDDAEL LKTXAHPXRL KIVNELYKHK ALNVTQIIQI LKLPQSTVSQ DATA SEQUENCE HLCKXRGKVL KRNRQGLEIY YSINNPKVEG IIKLLN 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.903 175.900 0.004 0.000 1.272 11 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 11 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 14 L N 1.349 122.573 121.223 0.001 0.000 2.083 14 L HA 0.154 4.494 4.340 0.000 0.000 0.209 14 L C 2.214 179.085 176.870 0.001 0.000 1.083 14 L CA 2.291 57.132 54.840 0.000 0.000 0.752 14 L CB -1.163 40.896 42.059 -0.000 0.000 0.899 14 L HN 0.842 nan 8.230 nan 0.000 0.433 15 E N -0.191 120.011 120.200 0.002 0.000 2.106 15 E HA -0.175 4.175 4.350 0.000 0.000 0.192 15 E C 1.956 178.559 176.600 0.005 0.000 0.984 15 E CA 1.280 57.682 56.400 0.003 0.000 0.806 15 E CB -0.315 29.387 29.700 0.004 0.000 0.750 15 E HN 0.509 nan 8.360 nan 0.000 0.458 16 D N 0.611 121.014 120.400 0.005 0.000 2.117 16 D HA -0.133 4.507 4.640 0.000 0.000 0.197 16 D C 1.270 177.574 176.300 0.006 0.000 0.987 16 D CA 1.001 55.005 54.000 0.006 0.000 0.829 16 D CB -0.158 40.646 40.800 0.006 0.000 0.961 16 D HN 0.163 nan 8.370 nan 0.000 0.460 17 D N 0.675 121.077 120.400 0.003 0.000 2.117 17 D HA -0.099 4.541 4.640 0.000 0.000 0.197 17 D C 2.031 178.332 176.300 0.001 0.000 0.987 17 D CA 1.091 55.092 54.000 0.001 0.000 0.829 17 D CB -0.236 40.563 40.800 -0.001 0.000 0.961 17 D HN 0.119 nan 8.370 nan 0.000 0.460 18 A N 0.956 123.777 122.820 0.001 0.000 1.902 18 A HA -0.206 4.114 4.320 0.000 0.000 0.217 18 A C 2.144 179.731 177.584 0.004 0.000 1.181 18 A CA 1.845 53.882 52.037 0.000 0.000 0.623 18 A CB -0.487 18.513 19.000 0.000 0.000 0.818 18 A HN 0.134 nan 8.150 nan 0.000 0.443 19 E N -0.330 119.874 120.200 0.008 0.000 2.150 19 E HA -0.142 4.208 4.350 0.000 0.000 0.193 19 E C 1.722 178.333 176.600 0.018 0.000 0.985 19 E CA 1.069 57.478 56.400 0.015 0.000 0.814 19 E CB -0.377 29.332 29.700 0.015 0.000 0.752 19 E HN 0.423 nan 8.360 nan 0.000 0.466 20 L N -0.007 121.224 121.223 0.013 0.000 2.027 20 L HA -0.066 4.274 4.340 0.000 0.000 0.206 20 L C 2.115 178.992 176.870 0.011 0.000 1.074 20 L CA 1.575 56.423 54.840 0.013 0.000 0.745 20 L CB -0.387 41.677 42.059 0.008 0.000 0.898 20 L HN 0.246 nan 8.230 nan 0.000 0.433 21 L N -0.599 120.626 121.223 0.003 0.000 2.056 21 L HA -0.221 4.119 4.340 0.000 0.000 0.207 21 L C 2.624 179.493 176.870 -0.003 0.000 1.078 21 L CA 1.563 56.400 54.840 -0.005 0.000 0.749 21 L CB -0.746 41.306 42.059 -0.013 0.000 0.901 21 L HN 0.325 nan 8.230 nan 0.000 0.433 22 K N -0.079 120.325 120.400 0.007 0.000 2.057 22 K HA -0.099 4.221 4.320 0.000 0.000 0.207 22 K C 0.920 177.559 176.600 0.065 0.000 1.049 22 K CA 1.117 57.413 56.287 0.016 0.000 0.931 22 K CB -0.045 32.470 32.500 0.025 0.000 0.714 22 K HN 0.231 nan 8.250 nan 0.000 0.440 26 H N -0.256 118.788 119.070 -0.043 0.000 2.947 26 H HA 0.342 4.898 4.556 0.000 0.000 0.354 26 H C -2.848 172.427 175.328 -0.089 0.000 1.085 26 H CA -1.307 54.709 56.048 -0.053 0.000 1.253 26 H CB 2.114 31.840 29.762 -0.060 0.000 1.757 26 H HN 0.215 nan 8.280 nan 0.000 0.523 30 L N 1.643 122.829 121.223 -0.061 0.000 2.093 30 L HA -0.042 4.298 4.340 0.000 0.000 0.208 30 L C 2.174 179.030 176.870 -0.023 0.000 1.085 30 L CA 1.432 56.251 54.840 -0.034 0.000 0.755 30 L CB -0.298 41.744 42.059 -0.029 0.000 0.904 30 L HN 0.142 nan 8.230 nan 0.000 0.435 31 K N 0.314 120.696 120.400 -0.030 0.000 2.026 31 K HA -0.151 4.169 4.320 0.000 0.000 0.208 31 K C 2.088 178.694 176.600 0.010 0.000 1.048 31 K CA 1.376 57.660 56.287 -0.005 0.000 0.929 31 K CB -0.199 32.295 32.500 -0.009 0.000 0.713 31 K HN 0.267 nan 8.250 nan 0.000 0.439 32 I N 0.796 121.356 120.570 -0.017 0.000 2.163 32 I HA -0.292 3.878 4.170 0.000 0.000 0.243 32 I C 2.298 178.436 176.117 0.034 0.000 1.085 32 I CA 1.131 62.431 61.300 -0.000 0.000 1.347 32 I CB -0.347 37.624 38.000 -0.049 0.000 1.044 32 I HN -0.071 nan 8.210 nan 0.000 0.408 33 V N 0.956 120.882 119.914 0.020 0.000 2.343 33 V HA -0.325 3.795 4.120 0.000 0.000 0.247 33 V C 2.262 178.410 176.094 0.090 0.000 1.051 33 V CA 2.264 64.592 62.300 0.047 0.000 1.036 33 V CB -0.993 30.840 31.823 0.016 0.000 0.654 33 V HN 0.545 nan 8.190 nan 0.000 0.451 34 N N -0.134 118.610 118.700 0.074 0.000 2.104 34 N HA -0.221 4.519 4.740 0.000 0.000 0.190 34 N C 1.860 177.461 175.510 0.151 0.000 1.024 34 N CA 1.448 54.571 53.050 0.121 0.000 0.853 34 N CB 0.050 38.581 38.487 0.074 0.000 1.008 34 N HN 0.458 nan 8.380 nan 0.000 0.424 35 E N 1.057 121.329 120.200 0.120 0.000 2.077 35 E HA -0.129 4.221 4.350 0.000 0.000 0.193 35 E C 2.212 178.919 176.600 0.179 0.000 0.989 35 E CA 0.549 57.044 56.400 0.159 0.000 0.800 35 E CB -0.342 29.476 29.700 0.197 0.000 0.746 35 E HN 0.489 nan 8.360 nan 0.000 0.452 36 L N 0.055 121.379 121.223 0.168 0.000 2.201 36 L HA -0.171 4.169 4.340 0.000 0.000 0.212 36 L C 2.515 179.473 176.870 0.146 0.000 1.105 36 L CA 0.852 55.794 54.840 0.171 0.000 0.775 36 L CB -0.417 41.742 42.059 0.166 0.000 0.913 36 L HN 0.137 nan 8.230 nan 0.000 0.440 37 Y N 1.059 121.373 120.300 0.022 0.000 2.200 37 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 37 Y C 2.374 178.246 175.900 -0.046 0.000 1.137 37 Y CA 1.441 59.539 58.100 -0.004 0.000 1.163 37 Y CB -0.085 38.367 38.460 -0.012 0.000 0.988 37 Y HN -0.008 nan 8.280 nan 0.000 0.518 38 K N -1.222 118.990 120.400 -0.314 0.000 2.116 38 K HA -0.070 4.250 4.320 0.000 0.000 0.203 38 K C 1.396 177.708 176.600 -0.480 0.000 1.052 38 K CA 1.605 57.574 56.287 -0.529 0.000 0.952 38 K CB -0.195 31.983 32.500 -0.537 0.000 0.729 38 K HN 0.486 nan 8.250 nan 0.000 0.446 39 H N -0.154 118.877 119.070 -0.064 0.000 2.622 39 H HA 0.182 4.738 4.556 0.000 0.000 0.269 39 H C 0.327 175.640 175.328 -0.025 0.000 0.977 39 H CA -0.151 55.874 56.048 -0.039 0.000 1.179 39 H CB 0.673 30.430 29.762 -0.009 0.000 1.458 39 H HN 0.000 nan 8.280 nan 0.000 0.531 40 K N -0.769 119.672 120.400 0.068 0.000 4.770 40 K HA -0.223 4.097 4.320 0.000 0.000 0.417 40 K C 0.338 177.015 176.600 0.128 0.000 0.474 40 K CA 1.517 57.848 56.287 0.073 0.000 1.797 40 K CB -1.513 31.004 32.500 0.029 0.000 1.001 40 K HN 0.359 nan 8.250 nan 0.000 0.567 41 A N 0.589 123.479 122.820 0.117 0.000 2.437 41 A HA 0.767 5.087 4.320 0.000 0.000 0.293 41 A C -1.068 176.585 177.584 0.115 0.000 1.038 41 A CA -0.675 51.446 52.037 0.141 0.000 0.708 41 A CB 1.376 20.323 19.000 -0.090 0.000 1.251 41 A HN 0.103 nan 8.150 nan 0.000 0.409 42 L N 3.210 124.563 121.223 0.218 0.000 2.482 42 L HA 0.428 4.768 4.340 0.000 0.000 0.263 42 L C -0.017 177.007 176.870 0.256 0.000 0.957 42 L CA -0.785 54.155 54.840 0.167 0.000 0.836 42 L CB 2.415 44.558 42.059 0.139 0.000 1.324 42 L HN 0.997 nan 8.230 nan 0.000 0.406 43 N N 1.138 119.948 118.700 0.184 0.000 2.447 43 N HA 0.308 5.048 4.740 0.000 0.000 0.271 43 N C 0.683 176.307 175.510 0.191 0.000 1.226 43 N CA -0.913 52.265 53.050 0.213 0.000 0.980 43 N CB 1.746 40.316 38.487 0.138 0.000 1.206 43 N HN 0.216 nan 8.380 nan 0.000 0.558 44 V N 0.537 120.570 119.914 0.199 0.000 2.324 44 V HA -0.266 3.854 4.120 0.000 0.000 0.250 44 V C 2.395 178.535 176.094 0.076 0.000 1.060 44 V CA 2.205 64.587 62.300 0.137 0.000 1.042 44 V CB -1.089 30.811 31.823 0.129 0.000 0.650 44 V HN 0.791 nan 8.190 nan 0.000 0.450 45 T N -0.618 113.974 114.554 0.064 0.000 2.746 45 T HA -0.261 4.089 4.350 0.000 0.000 0.267 45 T C 1.931 176.645 174.700 0.023 0.000 1.039 45 T CA 1.674 63.795 62.100 0.036 0.000 1.142 45 T CB -0.276 68.609 68.868 0.028 0.000 0.866 45 T HN 0.566 nan 8.240 nan 0.000 0.444 46 Q N 0.086 119.900 119.800 0.023 0.000 2.124 46 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 46 Q C 2.308 178.307 176.000 -0.001 0.000 0.977 46 Q CA 1.072 56.871 55.803 -0.007 0.000 0.850 46 Q CB -0.298 28.427 28.738 -0.022 0.000 0.901 46 Q HN 0.530 nan 8.270 nan 0.000 0.429 47 I N 0.215 120.802 120.570 0.030 0.000 2.286 47 I HA -0.252 3.918 4.170 0.000 0.000 0.245 47 I C 2.110 178.241 176.117 0.023 0.000 1.104 47 I CA 0.972 62.290 61.300 0.031 0.000 1.397 47 I CB -0.169 37.853 38.000 0.036 0.000 1.072 47 I HN 0.190 nan 8.210 nan 0.000 0.417 48 I N 0.488 121.072 120.570 0.024 0.000 2.208 48 I HA -0.321 3.849 4.170 0.000 0.000 0.245 48 I C 2.522 178.648 176.117 0.015 0.000 1.097 48 I CA 1.538 62.850 61.300 0.020 0.000 1.363 48 I CB -0.364 37.648 38.000 0.020 0.000 1.051 48 I HN 0.329 nan 8.210 nan 0.000 0.413 49 Q N 0.222 120.028 119.800 0.009 0.000 2.230 49 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 49 Q C 2.313 178.315 176.000 0.003 0.000 0.963 49 Q CA 1.172 56.977 55.803 0.003 0.000 0.866 49 Q CB 0.103 28.838 28.738 -0.006 0.000 0.931 49 Q HN 0.576 nan 8.270 nan 0.000 0.452 50 I N -0.014 120.558 120.570 0.004 0.000 2.333 50 I HA -0.211 3.959 4.170 0.000 0.000 0.246 50 I C 1.537 177.669 176.117 0.025 0.000 1.106 50 I CA 0.715 62.023 61.300 0.013 0.000 1.411 50 I CB 0.076 38.088 38.000 0.020 0.000 1.082 50 I HN 0.168 nan 8.210 nan 0.000 0.420 51 L N 0.326 121.564 121.223 0.025 0.000 2.341 51 L HA 0.022 4.363 4.340 0.000 0.000 0.214 51 L C 0.776 177.661 176.870 0.025 0.000 1.115 51 L CA 0.717 55.574 54.840 0.027 0.000 0.820 51 L CB -0.498 41.578 42.059 0.029 0.000 0.944 51 L HN 0.111 nan 8.230 nan 0.000 0.452 52 K N 0.093 120.505 120.400 0.021 0.000 3.125 52 K HA -0.161 4.159 4.320 0.000 0.000 0.268 52 K C -0.538 176.074 176.600 0.021 0.000 1.078 52 K CA 0.588 56.886 56.287 0.018 0.000 0.775 52 K CB -2.327 30.183 32.500 0.017 0.000 1.253 52 K HN 0.262 nan 8.250 nan 0.000 0.486 53 L N -0.317 120.920 121.223 0.024 0.000 2.323 53 L HA 0.508 4.848 4.340 0.000 0.000 0.265 53 L C -1.954 174.927 176.870 0.018 0.000 1.012 53 L CA -2.490 52.366 54.840 0.027 0.000 0.820 53 L CB 1.537 43.623 42.059 0.045 0.000 1.334 53 L HN -0.196 nan 8.230 nan 0.000 0.427 54 P HA -0.028 nan 4.420 nan 0.000 0.267 54 P C -0.095 177.205 177.300 -0.000 0.000 1.200 54 P CA -0.031 63.070 63.100 0.002 0.000 0.772 54 P CB 0.535 32.232 31.700 -0.006 0.000 0.855 55 Q N 1.667 121.467 119.800 -0.001 0.000 2.170 55 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 55 Q C 1.926 177.918 176.000 -0.014 0.000 0.976 55 Q CA 1.787 57.590 55.803 -0.000 0.000 0.858 55 Q CB -0.250 28.491 28.738 0.004 0.000 0.907 55 Q HN 0.457 nan 8.270 nan 0.000 0.433 56 S N -0.852 114.834 115.700 -0.023 0.000 2.356 56 S HA -0.143 4.327 4.470 0.000 0.000 0.223 56 S C 1.820 176.375 174.600 -0.075 0.000 1.032 56 S CA 1.779 59.955 58.200 -0.041 0.000 1.005 56 S CB -0.399 62.778 63.200 -0.038 0.000 0.867 56 S HN 0.577 nan 8.310 nan 0.000 0.449 57 T N 1.721 116.229 114.554 -0.076 0.000 2.708 57 T HA -0.045 4.305 4.350 0.000 0.000 0.266 57 T C 1.872 176.485 174.700 -0.145 0.000 1.037 57 T CA 1.528 63.545 62.100 -0.138 0.000 1.146 57 T CB -0.545 68.283 68.868 -0.066 0.000 0.865 57 T HN 0.272 nan 8.240 nan 0.000 0.435 58 V N 1.583 121.482 119.914 -0.024 0.000 2.343 58 V HA -0.173 3.947 4.120 0.000 0.000 0.247 58 V C 2.723 178.803 176.094 -0.024 0.000 1.051 58 V CA 1.826 64.143 62.300 0.027 0.000 1.036 58 V CB -0.846 30.991 31.823 0.024 0.000 0.654 58 V HN 0.433 nan 8.190 nan 0.000 0.451 59 S N -0.855 114.819 115.700 -0.043 0.000 2.382 59 S HA -0.297 4.173 4.470 0.000 0.000 0.228 59 S C 1.992 176.550 174.600 -0.070 0.000 1.027 59 S CA 1.824 59.999 58.200 -0.043 0.000 0.991 59 S CB -0.332 62.854 63.200 -0.023 0.000 0.823 59 S HN 0.686 nan 8.310 nan 0.000 0.469 60 Q N 0.199 119.925 119.800 -0.122 0.000 2.079 60 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 60 Q C 1.789 177.697 176.000 -0.153 0.000 0.974 60 Q CA 1.460 57.167 55.803 -0.160 0.000 0.840 60 Q CB -0.124 28.471 28.738 -0.240 0.000 0.898 60 Q HN 0.720 nan 8.270 nan 0.000 0.430 61 H N -0.162 118.844 119.070 -0.107 0.000 2.321 61 H HA -0.106 4.450 4.556 0.000 0.000 0.300 61 H C 2.164 177.409 175.328 -0.139 0.000 1.087 61 H CA 1.505 57.475 56.048 -0.130 0.000 1.319 61 H CB 0.091 29.782 29.762 -0.118 0.000 1.379 61 H HN 0.200 nan 8.280 nan 0.000 0.501 62 L N -0.422 120.771 121.223 -0.050 0.000 2.083 62 L HA -0.245 4.095 4.340 0.000 0.000 0.209 62 L C 2.816 179.623 176.870 -0.105 0.000 1.083 62 L CA 0.799 55.513 54.840 -0.210 0.000 0.752 62 L CB -0.396 41.423 42.059 -0.402 0.000 0.899 62 L HN 0.489 nan 8.230 nan 0.000 0.433 63 C N 0.188 119.459 119.300 -0.049 0.000 2.432 63 C HA -0.136 4.324 4.460 0.000 0.000 0.277 63 C C 2.066 177.053 174.990 -0.005 0.000 1.249 63 C CA 0.276 59.288 59.018 -0.009 0.000 1.725 63 C CB -0.448 27.282 27.740 -0.017 0.000 2.028 63 C HN 0.252 nan 8.230 nan 0.000 0.477 67 G N 3.082 111.919 108.800 0.063 0.000 2.241 67 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 67 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 67 G C 0.437 175.357 174.900 0.032 0.000 0.998 67 G CA 0.585 45.709 45.100 0.039 0.000 0.621 67 G HN 0.554 nan 8.290 nan 0.000 0.519 68 K N -0.969 119.451 120.400 0.035 0.000 2.362 68 K HA 0.475 4.795 4.320 0.000 0.000 0.203 68 K C 2.068 178.686 176.600 0.030 0.000 1.198 68 K CA 0.898 57.202 56.287 0.028 0.000 0.908 68 K CB 0.516 33.032 32.500 0.027 0.000 1.236 68 K HN 0.215 nan 8.250 nan 0.000 0.487 69 V N 0.882 120.816 119.914 0.034 0.000 3.048 69 V HA 0.143 4.263 4.120 0.000 0.000 0.241 69 V C 0.066 176.190 176.094 0.049 0.000 1.129 69 V CA 0.401 62.721 62.300 0.033 0.000 1.128 69 V CB 0.361 32.199 31.823 0.025 0.000 0.849 69 V HN 0.046 nan 8.190 nan 0.000 0.475 70 L N 0.176 121.438 121.223 0.066 0.000 2.319 70 L HA 0.547 4.887 4.340 0.000 0.000 0.267 70 L C -0.318 176.633 176.870 0.136 0.000 1.011 70 L CA -0.592 54.315 54.840 0.113 0.000 0.818 70 L CB 1.627 43.763 42.059 0.128 0.000 1.316 70 L HN 0.043 nan 8.230 nan 0.000 0.432 71 K N 1.735 122.218 120.400 0.139 0.000 2.206 71 K HA 0.483 4.803 4.320 0.000 0.000 0.264 71 K C -0.611 175.985 176.600 -0.006 0.000 0.967 71 K CA -0.705 55.618 56.287 0.060 0.000 0.844 71 K CB 1.210 33.719 32.500 0.015 0.000 1.099 71 K HN 0.562 nan 8.250 nan 0.000 0.441 72 R N 3.678 124.111 120.500 -0.112 0.000 2.297 72 R HA 0.241 4.581 4.340 0.000 0.000 0.308 72 R C -0.876 175.160 176.300 -0.440 0.000 1.029 72 R CA -0.376 55.463 56.100 -0.435 0.000 0.929 72 R CB 0.660 30.780 30.300 -0.301 0.000 1.046 72 R HN 0.701 nan 8.270 nan 0.000 0.461 73 N N 2.809 121.093 118.700 -0.694 0.000 2.265 73 N HA 0.319 5.059 4.740 0.000 0.000 0.300 73 N C -1.310 173.826 175.510 -0.624 0.000 1.148 73 N CA -0.862 51.757 53.050 -0.719 0.000 0.772 73 N CB 2.354 40.092 38.487 -1.247 0.000 1.434 73 N HN 0.421 nan 8.380 nan 0.000 0.481 74 R N 0.887 121.189 120.500 -0.330 0.000 2.599 74 R HA 0.304 4.644 4.340 0.000 0.000 0.295 74 R C -1.402 174.897 176.300 -0.002 0.000 0.963 74 R CA -0.506 55.510 56.100 -0.141 0.000 0.883 74 R CB 1.135 31.375 30.300 -0.100 0.000 1.171 74 R HN 0.638 nan 8.270 nan 0.000 0.450 75 Q N 3.668 123.522 119.800 0.090 0.000 2.650 75 Q HA 0.429 4.769 4.340 0.000 0.000 0.239 75 Q C -0.124 175.916 176.000 0.067 0.000 0.893 75 Q CA 0.189 56.061 55.803 0.115 0.000 0.755 75 Q CB 1.062 29.928 28.738 0.213 0.000 1.349 75 Q HN 0.980 nan 8.270 nan 0.000 0.461 76 G N 2.383 111.204 108.800 0.035 0.000 2.561 76 G HA2 -0.362 3.598 3.960 0.000 0.000 0.289 76 G HA3 -0.362 3.598 3.960 0.000 0.000 0.289 76 G C 0.389 175.300 174.900 0.019 0.000 1.169 76 G CA 0.321 45.434 45.100 0.022 0.000 0.980 76 G HN 0.590 nan 8.290 nan 0.000 0.550 77 L N 1.567 122.802 121.223 0.020 0.000 2.492 77 L HA 0.305 4.645 4.340 0.000 0.000 0.223 77 L C 1.456 178.341 176.870 0.025 0.000 1.132 77 L CA 0.640 55.490 54.840 0.017 0.000 0.850 77 L CB -0.056 42.012 42.059 0.014 0.000 0.966 77 L HN 0.569 nan 8.230 nan 0.000 0.454 78 E N 1.231 121.458 120.200 0.044 0.000 2.283 78 E HA 0.246 4.596 4.350 0.000 0.000 0.278 78 E C -0.776 175.871 176.600 0.080 0.000 1.027 78 E CA -0.455 55.988 56.400 0.072 0.000 0.843 78 E CB 1.078 30.836 29.700 0.097 0.000 1.062 78 E HN -0.042 nan 8.360 nan 0.000 0.401 79 I N 5.861 126.458 120.570 0.045 0.000 2.389 79 I HA 0.248 4.418 4.170 0.000 0.000 0.288 79 I C -0.748 175.346 176.117 -0.038 0.000 0.999 79 I CA -0.577 60.677 61.300 -0.076 0.000 1.129 79 I CB 0.458 38.396 38.000 -0.104 0.000 1.288 79 I HN 0.489 nan 8.210 nan 0.000 0.444 80 Y N 5.181 125.347 120.300 -0.222 0.000 2.576 80 Y HA 0.710 5.260 4.550 0.000 0.000 0.346 80 Y C -1.688 174.010 175.900 -0.336 0.000 1.018 80 Y CA -1.419 56.582 58.100 -0.165 0.000 1.050 80 Y CB 1.036 39.469 38.460 -0.045 0.000 1.280 80 Y HN 0.326 nan 8.280 nan 0.000 0.474 81 Y N 1.322 121.707 120.300 0.141 0.000 2.457 81 Y HA 0.708 5.258 4.550 0.000 0.000 0.333 81 Y C 0.301 176.293 175.900 0.154 0.000 1.119 81 Y CA -0.202 57.935 58.100 0.062 0.000 1.143 81 Y CB 2.301 40.797 38.460 0.059 0.000 1.230 81 Y HN 0.876 nan 8.280 nan 0.000 0.469 82 S N 0.691 116.534 115.700 0.238 0.000 2.656 82 S HA 0.710 5.180 4.470 0.000 0.000 0.273 82 S C -1.490 173.203 174.600 0.155 0.000 1.168 82 S CA -0.995 57.326 58.200 0.202 0.000 0.817 82 S CB 1.230 64.542 63.200 0.187 0.000 1.146 82 S HN 0.485 nan 8.310 nan 0.000 0.475 83 I N 2.713 123.364 120.570 0.135 0.000 2.339 83 I HA 0.403 4.573 4.170 0.000 0.000 0.290 83 I C 0.549 176.718 176.117 0.087 0.000 0.994 83 I CA -0.596 60.769 61.300 0.108 0.000 1.191 83 I CB 1.410 39.479 38.000 0.115 0.000 1.343 83 I HN 0.881 nan 8.210 nan 0.000 0.458 84 N N 4.588 123.328 118.700 0.067 0.000 2.159 84 N HA 0.010 4.750 4.740 0.000 0.000 0.217 84 N C -0.097 175.438 175.510 0.041 0.000 1.223 84 N CA -0.123 52.958 53.050 0.052 0.000 0.896 84 N CB 0.342 38.853 38.487 0.040 0.000 1.064 84 N HN 0.449 nan 8.380 nan 0.000 0.518 85 N N 2.025 120.749 118.700 0.040 0.000 2.414 85 N HA 0.272 5.012 4.740 0.000 0.000 0.256 85 N C -1.847 173.679 175.510 0.026 0.000 1.029 85 N CA -1.524 51.543 53.050 0.029 0.000 0.948 85 N CB 1.939 40.441 38.487 0.025 0.000 1.102 85 N HN -0.091 nan 8.380 nan 0.000 0.496 86 P HA -0.120 nan 4.420 nan 0.000 0.216 86 P C 0.840 178.143 177.300 0.005 0.000 1.150 86 P CA 1.506 64.616 63.100 0.017 0.000 0.837 86 P CB 0.433 32.141 31.700 0.014 0.000 0.786 87 K N -0.643 119.758 120.400 0.002 0.000 2.057 87 K HA -0.076 4.244 4.320 0.000 0.000 0.207 87 K C 1.959 178.550 176.600 -0.015 0.000 1.049 87 K CA 1.221 57.505 56.287 -0.007 0.000 0.931 87 K CB -0.843 31.655 32.500 -0.003 0.000 0.714 87 K HN 0.029 nan 8.250 nan 0.000 0.440 88 V N 1.677 121.587 119.914 -0.006 0.000 2.295 88 V HA -0.257 3.863 4.120 0.000 0.000 0.246 88 V C 2.365 178.439 176.094 -0.034 0.000 1.049 88 V CA 1.949 64.243 62.300 -0.011 0.000 1.024 88 V CB -0.435 31.394 31.823 0.011 0.000 0.648 88 V HN 0.413 nan 8.190 nan 0.000 0.447 89 E N 0.391 120.578 120.200 -0.020 0.000 2.077 89 E HA -0.184 4.167 4.350 0.000 0.000 0.193 89 E C 2.279 178.806 176.600 -0.122 0.000 0.989 89 E CA 1.430 57.798 56.400 -0.053 0.000 0.800 89 E CB -0.491 29.224 29.700 0.025 0.000 0.746 89 E HN 0.562 nan 8.360 nan 0.000 0.452 90 G N 1.190 109.948 108.800 -0.070 0.000 2.440 90 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 90 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 90 G C 1.587 176.430 174.900 -0.096 0.000 1.154 90 G CA 0.976 46.031 45.100 -0.074 0.000 0.767 90 G HN 0.267 nan 8.290 nan 0.000 0.552 91 I N -0.075 120.445 120.570 -0.083 0.000 2.252 91 I HA -0.069 4.101 4.170 0.000 0.000 0.245 91 I C 2.500 178.549 176.117 -0.112 0.000 1.102 91 I CA 0.442 61.695 61.300 -0.079 0.000 1.385 91 I CB -0.120 37.848 38.000 -0.054 0.000 1.064 91 I HN 0.105 nan 8.210 nan 0.000 0.414 92 I N 0.994 121.473 120.570 -0.152 0.000 2.361 92 I HA -0.253 3.917 4.170 0.000 0.000 0.251 92 I C 2.384 178.330 176.117 -0.284 0.000 1.133 92 I CA 1.664 62.847 61.300 -0.195 0.000 1.413 92 I CB -0.395 37.480 38.000 -0.208 0.000 1.073 92 I HN 0.063 nan 8.210 nan 0.000 0.424 93 K N -0.325 119.854 120.400 -0.367 0.000 2.025 93 K HA -0.093 4.227 4.320 0.000 0.000 0.207 93 K C 2.003 178.504 176.600 -0.164 0.000 1.049 93 K CA 1.051 57.131 56.287 -0.344 0.000 0.933 93 K CB -0.367 31.955 32.500 -0.297 0.000 0.714 93 K HN 0.273 nan 8.250 nan 0.000 0.438 94 L N 1.140 122.289 121.223 -0.123 0.000 2.131 94 L HA -0.138 4.202 4.340 0.000 0.000 0.210 94 L C 2.242 179.074 176.870 -0.064 0.000 1.092 94 L CA 1.402 56.197 54.840 -0.075 0.000 0.759 94 L CB -0.802 41.220 42.059 -0.061 0.000 0.903 94 L HN 0.233 nan 8.230 nan 0.000 0.435 95 L N -0.278 120.900 121.223 -0.076 0.000 2.313 95 L HA -0.114 4.226 4.340 0.000 0.000 0.214 95 L C 1.177 178.020 176.870 -0.046 0.000 1.119 95 L CA -0.050 54.756 54.840 -0.057 0.000 0.809 95 L CB -0.442 41.582 42.059 -0.058 0.000 0.933 95 L HN 0.473 nan 8.230 nan 0.000 0.449 96 N N 0.000 118.668 118.700 -0.053 0.000 1.763 96 N HA 0.000 4.740 4.740 0.000 0.000 0.220 96 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 96 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 96 N HN 0.000 nan 8.380 nan 0.000 0.667