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 1zw0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMMRGGDAKQ YQVWQRESKA DATA SEQUENCE LESAIAIIHY VAGDLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N -1.038 113.507 114.554 -0.015 0.000 2.821 2 T HA -0.048 4.302 4.350 0.000 0.000 0.267 2 T C 1.292 175.978 174.700 -0.023 0.000 1.046 2 T CA 1.958 64.051 62.100 -0.011 0.000 1.139 2 T CB -0.344 68.525 68.868 0.002 0.000 0.871 2 T HN 0.768 nan 8.240 nan 0.000 0.454 3 Q N 0.891 120.677 119.800 -0.022 0.000 2.084 3 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 3 Q C 2.229 178.202 176.000 -0.045 0.000 0.978 3 Q CA 1.203 56.991 55.803 -0.025 0.000 0.844 3 Q CB -0.701 28.026 28.738 -0.017 0.000 0.898 3 Q HN 0.574 nan 8.270 nan 0.000 0.426 4 L N 0.055 121.246 121.223 -0.052 0.000 2.093 4 L HA -0.177 4.163 4.340 0.000 0.000 0.208 4 L C 2.140 178.935 176.870 -0.125 0.000 1.085 4 L CA 1.188 55.986 54.840 -0.070 0.000 0.755 4 L CB -0.279 41.745 42.059 -0.058 0.000 0.904 4 L HN 0.297 nan 8.230 nan 0.000 0.435 5 E N -0.331 119.780 120.200 -0.148 0.000 2.107 5 E HA -0.253 4.097 4.350 0.000 0.000 0.191 5 E C 1.977 178.337 176.600 -0.399 0.000 0.982 5 E CA 0.915 57.133 56.400 -0.304 0.000 0.809 5 E CB 0.055 29.638 29.700 -0.195 0.000 0.756 5 E HN 0.469 nan 8.360 nan 0.000 0.459 6 E N 1.236 121.348 120.200 -0.146 0.000 2.058 6 E HA -0.281 4.069 4.350 0.000 0.000 0.194 6 E C 2.211 178.777 176.600 -0.057 0.000 0.997 6 E CA 1.330 57.700 56.400 -0.050 0.000 0.801 6 E CB 0.033 29.731 29.700 -0.003 0.000 0.746 6 E HN 0.166 nan 8.360 nan 0.000 0.450 7 Q N 0.197 119.955 119.800 -0.070 0.000 2.061 7 Q HA -0.216 4.125 4.340 0.000 0.000 0.204 7 Q C 2.370 178.332 176.000 -0.063 0.000 0.984 7 Q CA 1.646 57.418 55.803 -0.050 0.000 0.846 7 Q CB -0.182 28.529 28.738 -0.045 0.000 0.902 7 Q HN 0.345 nan 8.270 nan 0.000 0.421 8 L N 0.177 121.322 121.223 -0.131 0.000 2.046 8 L HA -0.199 4.141 4.340 0.000 0.000 0.208 8 L C 1.876 178.717 176.870 -0.049 0.000 1.077 8 L CA 2.179 56.946 54.840 -0.121 0.000 0.747 8 L CB -0.532 41.408 42.059 -0.199 0.000 0.896 8 L HN 0.350 nan 8.230 nan 0.000 0.432 9 H N -1.199 117.870 119.070 -0.003 0.000 2.387 9 H HA -0.097 4.459 4.556 0.000 0.000 0.299 9 H C 1.893 177.220 175.328 -0.002 0.000 1.090 9 H CA 1.084 57.130 56.048 -0.002 0.000 1.332 9 H CB 0.002 29.763 29.762 -0.002 0.000 1.386 9 H HN 0.400 nan 8.280 nan 0.000 0.516 10 N N 0.328 119.089 118.700 0.101 0.000 2.142 10 N HA -0.113 4.627 4.740 0.000 0.000 0.186 10 N C 2.030 177.563 175.510 0.038 0.000 1.023 10 N CA 0.793 53.877 53.050 0.057 0.000 0.852 10 N CB -0.252 38.254 38.487 0.032 0.000 0.998 10 N HN 0.134 nan 8.380 nan 0.000 0.424 11 V N 1.788 121.718 119.914 0.026 0.000 2.343 11 V HA -0.185 3.935 4.120 0.000 0.000 0.247 11 V C 2.054 178.162 176.094 0.023 0.000 1.051 11 V CA 1.496 63.805 62.300 0.015 0.000 1.036 11 V CB -0.473 31.351 31.823 0.002 0.000 0.654 11 V HN 0.318 nan 8.190 nan 0.000 0.451 12 E N -0.135 120.089 120.200 0.040 0.000 2.118 12 E HA -0.211 4.139 4.350 0.000 0.000 0.195 12 E C 2.288 178.908 176.600 0.033 0.000 0.992 12 E CA 1.874 58.300 56.400 0.043 0.000 0.804 12 E CB -0.284 29.461 29.700 0.075 0.000 0.741 12 E HN 0.592 nan 8.360 nan 0.000 0.458 13 T N 0.714 115.291 114.554 0.037 0.000 2.674 13 T HA -0.131 4.219 4.350 0.000 0.000 0.265 13 T C 2.117 176.827 174.700 0.017 0.000 1.039 13 T CA 1.126 63.241 62.100 0.024 0.000 1.150 13 T CB -0.277 68.607 68.868 0.027 0.000 0.864 13 T HN -0.027 nan 8.240 nan 0.000 0.427 14 V N 1.611 121.535 119.914 0.017 0.000 2.252 14 V HA -0.264 3.856 4.120 0.000 0.000 0.249 14 V C 2.653 178.752 176.094 0.008 0.000 1.056 14 V CA 1.844 64.151 62.300 0.011 0.000 1.022 14 V CB -0.582 31.246 31.823 0.009 0.000 0.641 14 V HN 0.397 nan 8.190 nan 0.000 0.445 15 R N -0.391 120.113 120.500 0.007 0.000 2.081 15 R HA -0.151 4.189 4.340 0.000 0.000 0.235 15 R C 2.685 178.990 176.300 0.007 0.000 1.131 15 R CA 1.595 57.697 56.100 0.003 0.000 0.960 15 R CB -0.572 29.728 30.300 -0.000 0.000 0.856 15 R HN 0.516 nan 8.270 nan 0.000 0.436 16 S N 0.771 116.478 115.700 0.011 0.000 2.368 16 S HA -0.107 4.363 4.470 0.000 0.000 0.225 16 S C 1.915 176.522 174.600 0.012 0.000 1.030 16 S CA 1.124 59.331 58.200 0.012 0.000 0.999 16 S CB -0.093 63.113 63.200 0.011 0.000 0.844 16 S HN 0.216 nan 8.310 nan 0.000 0.459 17 I N 1.484 122.061 120.570 0.011 0.000 2.353 17 I HA -0.119 4.051 4.170 0.000 0.000 0.248 17 I C 2.843 178.969 176.117 0.014 0.000 1.119 17 I CA 1.515 62.822 61.300 0.012 0.000 1.417 17 I CB -0.812 37.194 38.000 0.010 0.000 1.078 17 I HN 0.499 nan 8.210 nan 0.000 0.421 18 T N -0.438 114.125 114.554 0.014 0.000 2.720 18 T HA -0.217 4.133 4.350 0.000 0.000 0.268 18 T C 1.867 176.583 174.700 0.026 0.000 1.037 18 T CA 1.287 63.398 62.100 0.017 0.000 1.144 18 T CB -0.393 68.482 68.868 0.011 0.000 0.864 18 T HN 0.220 nan 8.240 nan 0.000 0.444 19 M N 0.520 120.136 119.600 0.027 0.000 2.117 19 M HA -0.067 4.413 4.480 0.000 0.000 0.262 19 M C 2.846 179.166 176.300 0.033 0.000 1.065 19 M CA 1.480 56.803 55.300 0.038 0.000 1.114 19 M CB -0.418 32.202 32.600 0.034 0.000 1.361 19 M HN 0.220 nan 8.290 nan 0.000 0.408 20 Q N 0.212 120.026 119.800 0.024 0.000 2.124 20 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 20 Q C 2.134 178.147 176.000 0.020 0.000 0.977 20 Q CA 1.300 57.114 55.803 0.020 0.000 0.850 20 Q CB -0.676 28.071 28.738 0.015 0.000 0.901 20 Q HN 0.424 nan 8.270 nan 0.000 0.429 21 L N 1.274 122.510 121.223 0.021 0.000 2.093 21 L HA -0.126 4.214 4.340 0.000 0.000 0.208 21 L C 2.243 179.128 176.870 0.024 0.000 1.085 21 L CA 1.906 56.758 54.840 0.020 0.000 0.755 21 L CB -0.613 41.457 42.059 0.019 0.000 0.904 21 L HN 0.229 nan 8.230 nan 0.000 0.435 22 E N -0.769 119.450 120.200 0.032 0.000 2.058 22 E HA -0.282 4.068 4.350 0.000 0.000 0.194 22 E C 2.194 178.809 176.600 0.025 0.000 0.997 22 E CA 1.814 58.236 56.400 0.036 0.000 0.801 22 E CB -0.210 29.529 29.700 0.065 0.000 0.746 22 E HN 0.545 nan 8.360 nan 0.000 0.450 23 M N 0.091 119.706 119.600 0.025 0.000 2.117 23 M HA -0.154 4.326 4.480 0.000 0.000 0.262 23 M C 2.388 178.698 176.300 0.016 0.000 1.065 23 M CA 1.565 56.876 55.300 0.018 0.000 1.114 23 M CB -0.116 32.495 32.600 0.018 0.000 1.361 23 M HN 0.259 nan 8.290 nan 0.000 0.408 24 A N 0.149 122.979 122.820 0.017 0.000 1.898 24 A HA -0.121 4.199 4.320 0.000 0.000 0.216 24 A C 2.056 179.650 177.584 0.017 0.000 1.181 24 A CA 1.275 53.322 52.037 0.016 0.000 0.620 24 A CB -0.861 18.148 19.000 0.015 0.000 0.819 24 A HN 0.440 nan 8.150 nan 0.000 0.442 25 L N -0.719 120.514 121.223 0.017 0.000 2.046 25 L HA -0.177 4.163 4.340 0.000 0.000 0.208 25 L C 2.843 179.724 176.870 0.018 0.000 1.077 25 L CA 1.833 56.683 54.840 0.017 0.000 0.747 25 L CB -0.709 41.359 42.059 0.014 0.000 0.896 25 L HN 0.363 nan 8.230 nan 0.000 0.432 26 T N -0.720 113.843 114.554 0.015 0.000 2.684 26 T HA -0.284 4.066 4.350 0.000 0.000 0.267 26 T C 1.899 176.612 174.700 0.023 0.000 1.036 26 T CA 1.751 63.859 62.100 0.013 0.000 1.148 26 T CB -0.128 68.743 68.868 0.005 0.000 0.863 26 T HN 0.253 nan 8.240 nan 0.000 0.436 27 K N 0.663 121.076 120.400 0.021 0.000 2.057 27 K HA 0.017 4.337 4.320 0.000 0.000 0.206 27 K C 2.356 178.975 176.600 0.032 0.000 1.050 27 K CA 0.902 57.204 56.287 0.024 0.000 0.935 27 K CB -0.343 32.169 32.500 0.019 0.000 0.715 27 K HN 0.287 nan 8.250 nan 0.000 0.439 28 L N 1.473 122.715 121.223 0.032 0.000 2.012 28 L HA -0.239 4.101 4.340 0.000 0.000 0.210 28 L C 2.630 179.535 176.870 0.058 0.000 1.073 28 L CA 1.752 56.616 54.840 0.039 0.000 0.748 28 L CB -0.380 41.698 42.059 0.032 0.000 0.891 28 L HN 0.211 nan 8.230 nan 0.000 0.431 29 K N 0.244 120.678 120.400 0.057 0.000 2.026 29 K HA -0.244 4.076 4.320 0.000 0.000 0.208 29 K C 2.285 178.961 176.600 0.126 0.000 1.048 29 K CA 2.044 58.380 56.287 0.081 0.000 0.929 29 K CB -0.128 32.399 32.500 0.045 0.000 0.713 29 K HN 0.345 nan 8.250 nan 0.000 0.439 30 K N 1.231 121.685 120.400 0.090 0.000 2.097 30 K HA -0.128 4.192 4.320 0.000 0.000 0.206 30 K C 1.313 177.963 176.600 0.084 0.000 1.049 30 K CA 2.023 58.365 56.287 0.092 0.000 0.933 30 K CB -0.777 31.755 32.500 0.055 0.000 0.717 30 K HN 0.348 nan 8.250 nan 0.000 0.442 31 D N -0.135 120.305 120.400 0.066 0.000 2.346 31 D HA 0.323 4.964 4.640 0.000 0.000 0.248 31 D C 0.334 176.661 176.300 0.044 0.000 1.173 31 D CA 1.023 55.047 54.000 0.041 0.000 0.878 31 D CB -0.185 40.633 40.800 0.029 0.000 0.919 31 D HN 0.614 nan 8.370 nan 0.000 0.513 32 M N 0.143 119.794 119.600 0.084 0.000 2.333 32 M HA 0.469 4.949 4.480 0.000 0.000 0.286 32 M C -1.280 174.916 176.300 -0.174 0.000 1.113 32 M CA -0.671 54.625 55.300 -0.007 0.000 0.959 32 M CB 1.329 33.939 32.600 0.017 0.000 1.776 32 M HN -0.070 nan 8.290 nan 0.000 0.492 33 M N 1.710 120.924 119.600 -0.643 0.000 3.080 33 M HA 0.451 4.931 4.480 0.000 0.000 0.288 33 M C 0.354 175.972 176.300 -1.138 0.000 1.224 33 M CA -0.285 53.962 55.300 -1.755 0.000 0.787 33 M CB -0.389 31.438 32.600 -1.289 0.000 1.368 33 M HN 1.069 nan 8.290 nan 0.000 0.511 34 R N 0.891 120.964 120.500 -0.712 0.000 2.527 34 R HA 0.913 5.253 4.340 0.000 0.000 0.236 34 R C 0.671 176.874 176.300 -0.161 0.000 1.257 34 R CA 0.308 56.236 56.100 -0.287 0.000 1.088 34 R CB -0.615 29.617 30.300 -0.114 0.000 1.396 34 R HN 0.791 nan 8.270 nan 0.000 0.571 35 G N -3.492 105.267 108.800 -0.069 0.000 2.612 35 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 35 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 35 G C 0.510 175.386 174.900 -0.039 0.000 1.274 35 G CA 0.271 45.359 45.100 -0.020 0.000 0.849 35 G HN 1.715 nan 8.290 nan 0.000 0.595 36 G N -0.428 108.362 108.800 -0.017 0.000 3.695 36 G HA2 0.571 4.531 3.960 0.000 0.000 0.277 36 G HA3 0.571 4.531 3.960 0.000 0.000 0.277 36 G C -0.057 174.837 174.900 -0.010 0.000 1.001 36 G CA 1.321 46.408 45.100 -0.021 0.000 0.837 36 G HN 1.467 nan 8.290 nan 0.000 0.492 37 D N -2.129 118.272 120.400 0.001 0.000 2.615 37 D HA 0.516 5.156 4.640 0.000 0.000 0.267 37 D C 1.218 177.530 176.300 0.020 0.000 1.236 37 D CA -0.031 53.973 54.000 0.007 0.000 0.839 37 D CB 0.953 41.758 40.800 0.009 0.000 1.380 37 D HN -0.027 nan 8.370 nan 0.000 0.433 38 A N 0.195 123.028 122.820 0.021 0.000 1.948 38 A HA -0.019 4.302 4.320 0.000 0.000 0.220 38 A C 2.215 179.825 177.584 0.044 0.000 1.177 38 A CA 3.384 55.441 52.037 0.032 0.000 0.636 38 A CB -1.438 17.577 19.000 0.026 0.000 0.815 38 A HN 0.824 nan 8.150 nan 0.000 0.449 39 K N -0.609 119.813 120.400 0.037 0.000 2.062 39 K HA -0.113 4.207 4.320 0.000 0.000 0.205 39 K C 2.005 178.639 176.600 0.057 0.000 1.051 39 K CA 1.607 57.918 56.287 0.041 0.000 0.941 39 K CB -0.824 31.694 32.500 0.029 0.000 0.719 39 K HN 0.759 nan 8.250 nan 0.000 0.440 40 Q N -1.428 118.405 119.800 0.056 0.000 2.084 40 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 40 Q C 2.511 178.589 176.000 0.130 0.000 0.978 40 Q CA 2.139 57.987 55.803 0.075 0.000 0.844 40 Q CB -0.663 28.106 28.738 0.051 0.000 0.898 40 Q HN 0.819 nan 8.270 nan 0.000 0.426 41 Y N 0.875 121.249 120.300 0.123 0.000 2.181 41 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 41 Y C 2.225 178.297 175.900 0.287 0.000 1.146 41 Y CA 1.737 59.962 58.100 0.209 0.000 1.164 41 Y CB -0.863 37.673 38.460 0.127 0.000 0.982 41 Y HN 0.153 nan 8.280 nan 0.000 0.515 42 Q N -0.280 119.616 119.800 0.159 0.000 2.170 42 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 42 Q C 2.192 178.235 176.000 0.071 0.000 0.976 42 Q CA 1.701 57.567 55.803 0.105 0.000 0.858 42 Q CB -0.801 27.973 28.738 0.061 0.000 0.907 42 Q HN 0.608 nan 8.270 nan 0.000 0.433 43 V N -0.840 119.129 119.914 0.091 0.000 2.407 43 V HA -0.180 3.940 4.120 0.000 0.000 0.245 43 V C 1.766 177.895 176.094 0.058 0.000 1.041 43 V CA 1.458 63.792 62.300 0.056 0.000 1.040 43 V CB -0.740 31.121 31.823 0.064 0.000 0.671 43 V HN 0.562 nan 8.190 nan 0.000 0.455 44 W N 1.094 122.393 121.300 -0.001 0.000 2.342 44 W HA -0.247 4.413 4.660 0.000 0.000 0.297 44 W C 2.292 178.810 176.519 -0.001 0.000 1.213 44 W CA 2.018 59.362 57.345 -0.001 0.000 1.251 44 W CB -0.273 29.187 29.460 -0.001 0.000 1.136 44 W HN 0.231 nan 8.180 nan 0.000 0.526 45 Q N 0.081 119.635 119.800 -0.411 0.000 2.030 45 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 45 Q C 2.395 178.081 176.000 -0.524 0.000 0.986 45 Q CA 2.379 57.738 55.803 -0.741 0.000 0.843 45 Q CB -0.329 28.273 28.738 -0.226 0.000 0.904 45 Q HN 0.344 nan 8.270 nan 0.000 0.420 46 R N 0.329 120.664 120.500 -0.274 0.000 2.081 46 R HA -0.150 4.190 4.340 0.000 0.000 0.235 46 R C 2.121 178.299 176.300 -0.203 0.000 1.131 46 R CA 1.535 57.521 56.100 -0.189 0.000 0.960 46 R CB -0.118 30.122 30.300 -0.099 0.000 0.856 46 R HN 0.344 nan 8.270 nan 0.000 0.436 47 E N -0.010 120.063 120.200 -0.211 0.000 2.107 47 E HA -0.133 4.217 4.350 0.000 0.000 0.191 47 E C 1.992 178.460 176.600 -0.222 0.000 0.982 47 E CA 1.152 57.456 56.400 -0.161 0.000 0.809 47 E CB -0.044 29.610 29.700 -0.077 0.000 0.756 47 E HN 0.158 nan 8.360 nan 0.000 0.459 48 S N 0.880 116.321 115.700 -0.433 0.000 2.402 48 S HA -0.185 4.286 4.470 0.000 0.000 0.229 48 S C 1.944 176.384 174.600 -0.266 0.000 1.021 48 S CA 1.446 59.414 58.200 -0.386 0.000 0.974 48 S CB 0.021 62.793 63.200 -0.714 0.000 0.800 48 S HN -0.013 nan 8.310 nan 0.000 0.484 49 K N 1.569 121.793 120.400 -0.293 0.000 2.025 49 K HA 0.177 4.497 4.320 0.000 0.000 0.207 49 K C 2.120 178.647 176.600 -0.121 0.000 1.049 49 K CA 1.465 57.641 56.287 -0.185 0.000 0.933 49 K CB -0.990 31.404 32.500 -0.177 0.000 0.714 49 K HN 0.337 nan 8.250 nan 0.000 0.438 50 A N 0.688 123.439 122.820 -0.115 0.000 1.917 50 A HA -0.159 4.161 4.320 0.000 0.000 0.219 50 A C 2.242 179.791 177.584 -0.058 0.000 1.182 50 A CA 1.748 53.741 52.037 -0.074 0.000 0.633 50 A CB -0.729 18.232 19.000 -0.065 0.000 0.819 50 A HN 0.342 nan 8.150 nan 0.000 0.448 51 L N -1.075 120.109 121.223 -0.065 0.000 2.044 51 L HA -0.163 4.178 4.340 0.000 0.000 0.205 51 L C 2.704 179.553 176.870 -0.035 0.000 1.075 51 L CA 1.632 56.448 54.840 -0.041 0.000 0.747 51 L CB -0.470 41.570 42.059 -0.033 0.000 0.903 51 L HN 0.631 nan 8.230 nan 0.000 0.435 52 E N 0.107 120.276 120.200 -0.051 0.000 2.130 52 E HA -0.291 4.059 4.350 0.000 0.000 0.196 52 E C 2.207 178.786 176.600 -0.034 0.000 0.998 52 E CA 1.726 58.100 56.400 -0.043 0.000 0.806 52 E CB 0.036 29.701 29.700 -0.059 0.000 0.738 52 E HN 0.466 nan 8.360 nan 0.000 0.459 53 S N -0.116 115.562 115.700 -0.038 0.000 2.406 53 S HA -0.009 4.461 4.470 0.000 0.000 0.228 53 S C 2.109 176.701 174.600 -0.013 0.000 1.020 53 S CA 0.893 59.078 58.200 -0.026 0.000 0.965 53 S CB -0.036 63.144 63.200 -0.033 0.000 0.798 53 S HN 0.383 nan 8.310 nan 0.000 0.488 54 A N 1.531 124.344 122.820 -0.012 0.000 1.929 54 A HA 0.217 4.537 4.320 0.000 0.000 0.216 54 A C 2.145 179.735 177.584 0.010 0.000 1.176 54 A CA 1.112 53.148 52.037 -0.001 0.000 0.628 54 A CB -0.707 18.291 19.000 -0.004 0.000 0.816 54 A HN 0.583 nan 8.150 nan 0.000 0.444 55 I N -0.050 120.524 120.570 0.006 0.000 2.179 55 I HA -0.272 3.898 4.170 0.000 0.000 0.242 55 I C 2.967 179.105 176.117 0.036 0.000 1.088 55 I CA 1.104 62.413 61.300 0.016 0.000 1.357 55 I CB -0.305 37.694 38.000 -0.002 0.000 1.051 55 I HN 0.334 nan 8.210 nan 0.000 0.409 56 A N 0.987 123.819 122.820 0.020 0.000 1.883 56 A HA -0.205 4.115 4.320 0.000 0.000 0.217 56 A C 2.301 179.930 177.584 0.076 0.000 1.186 56 A CA 1.716 53.778 52.037 0.042 0.000 0.624 56 A CB -0.992 18.015 19.000 0.013 0.000 0.822 56 A HN 0.378 nan 8.150 nan 0.000 0.444 57 I N 0.585 121.181 120.570 0.043 0.000 2.248 57 I HA -0.300 3.870 4.170 0.000 0.000 0.248 57 I C 2.414 178.559 176.117 0.046 0.000 1.107 57 I CA 1.825 63.147 61.300 0.037 0.000 1.373 57 I CB -0.321 37.690 38.000 0.018 0.000 1.055 57 I HN 0.600 nan 8.210 nan 0.000 0.418 58 I N -2.167 118.437 120.570 0.056 0.000 2.500 58 I HA -0.200 3.970 4.170 0.000 0.000 0.252 58 I C 2.591 178.749 176.117 0.068 0.000 1.142 58 I CA 1.362 62.691 61.300 0.049 0.000 1.451 58 I CB -0.962 37.062 38.000 0.039 0.000 1.093 58 I HN 0.148 nan 8.210 nan 0.000 0.430 59 H N 0.903 119.973 119.070 -0.001 0.000 2.353 59 H HA -0.252 4.304 4.556 0.000 0.000 0.298 59 H C 2.408 177.735 175.328 -0.000 0.000 1.103 59 H CA 3.094 59.142 56.048 0.000 0.000 1.293 59 H CB -0.563 29.199 29.762 -0.000 0.000 1.372 59 H HN 0.507 nan 8.280 nan 0.000 0.501 60 Y N -0.656 119.663 120.300 0.031 0.000 2.109 60 Y HA -0.023 4.527 4.550 0.000 0.000 0.281 60 Y C 2.982 178.856 175.900 -0.043 0.000 1.113 60 Y CA 1.436 59.524 58.100 -0.020 0.000 1.098 60 Y CB -0.987 37.488 38.460 0.025 0.000 0.996 60 Y HN 0.174 nan 8.280 nan 0.000 0.485 61 V N 1.002 120.906 119.914 -0.017 0.000 2.380 61 V HA -0.356 3.764 4.120 0.000 0.000 0.251 61 V C 3.009 179.086 176.094 -0.029 0.000 1.063 61 V CA 1.933 64.223 62.300 -0.017 0.000 1.055 61 V CB -1.451 30.369 31.823 -0.005 0.000 0.657 61 V HN 0.830 nan 8.190 nan 0.000 0.455 62 A N 0.349 123.146 122.820 -0.038 0.000 1.902 62 A HA -0.088 4.233 4.320 0.000 0.000 0.217 62 A C 2.407 179.944 177.584 -0.078 0.000 1.181 62 A CA 1.855 53.861 52.037 -0.052 0.000 0.623 62 A CB -1.134 17.835 19.000 -0.052 0.000 0.818 62 A HN 0.551 nan 8.150 nan 0.000 0.443 63 G N -0.544 108.181 108.800 -0.124 0.000 2.471 63 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 63 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 63 G C 0.867 175.719 174.900 -0.080 0.000 1.125 63 G CA 1.024 46.040 45.100 -0.140 0.000 0.775 63 G HN 0.444 nan 8.290 nan 0.000 0.548 64 D N 0.304 120.669 120.400 -0.059 0.000 2.351 64 D HA -0.021 4.619 4.640 0.000 0.000 0.216 64 D C 2.176 178.457 176.300 -0.032 0.000 0.968 64 D CA 0.344 54.321 54.000 -0.038 0.000 0.899 64 D CB 0.034 40.817 40.800 -0.029 0.000 0.907 64 D HN 0.325 nan 8.370 nan 0.000 0.514 65 L N -0.482 120.719 121.223 -0.036 0.000 2.592 65 L HA 0.096 4.436 4.340 0.000 0.000 0.227 65 L C 1.477 178.333 176.870 -0.025 0.000 1.127 65 L CA -0.138 54.686 54.840 -0.026 0.000 0.884 65 L CB -0.430 41.615 42.059 -0.023 0.000 1.065 65 L HN -0.067 nan 8.230 nan 0.000 0.457 66 K N 0.000 120.381 120.400 -0.031 0.000 2.780 66 K HA 0.000 4.320 4.320 0.000 0.000 0.191 66 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 66 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543