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_A DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMMRGGDAKQ YQVWQRESKA DATA SEQUENCE LESAIAIIHY VAGDL 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N 0.725 115.265 114.554 -0.023 0.000 2.737 2 T HA -0.101 4.249 4.350 0.000 0.000 0.265 2 T C 1.373 176.052 174.700 -0.035 0.000 1.038 2 T CA 2.209 64.296 62.100 -0.021 0.000 1.144 2 T CB -0.084 68.779 68.868 -0.008 0.000 0.866 2 T HN 0.519 nan 8.240 nan 0.000 0.434 3 Q N 0.525 120.307 119.800 -0.031 0.000 2.084 3 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 3 Q C 2.212 178.179 176.000 -0.055 0.000 0.978 3 Q CA 1.010 56.792 55.803 -0.035 0.000 0.844 3 Q CB -0.460 28.263 28.738 -0.025 0.000 0.898 3 Q HN 0.294 nan 8.270 nan 0.000 0.426 4 L N 1.047 122.233 121.223 -0.060 0.000 2.017 4 L HA -0.183 4.157 4.340 0.000 0.000 0.208 4 L C 1.758 178.544 176.870 -0.139 0.000 1.073 4 L CA 1.903 56.696 54.840 -0.078 0.000 0.745 4 L CB -0.460 41.562 42.059 -0.062 0.000 0.894 4 L HN 0.206 nan 8.230 nan 0.000 0.432 5 E N -0.647 119.448 120.200 -0.174 0.000 2.077 5 E HA -0.291 4.059 4.350 0.000 0.000 0.193 5 E C 2.019 178.311 176.600 -0.513 0.000 0.989 5 E CA 1.368 57.549 56.400 -0.364 0.000 0.800 5 E CB -0.137 29.419 29.700 -0.240 0.000 0.746 5 E HN 0.692 nan 8.360 nan 0.000 0.452 6 E N 1.140 121.205 120.200 -0.224 0.000 2.077 6 E HA -0.263 4.087 4.350 0.000 0.000 0.193 6 E C 2.217 178.765 176.600 -0.088 0.000 0.989 6 E CA 1.026 57.364 56.400 -0.104 0.000 0.800 6 E CB 0.014 29.696 29.700 -0.029 0.000 0.746 6 E HN 0.182 nan 8.360 nan 0.000 0.452 7 Q N 0.179 119.924 119.800 -0.091 0.000 2.084 7 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 7 Q C 2.428 178.393 176.000 -0.059 0.000 0.978 7 Q CA 1.399 57.169 55.803 -0.056 0.000 0.844 7 Q CB -0.095 28.613 28.738 -0.049 0.000 0.898 7 Q HN 0.369 nan 8.270 nan 0.000 0.426 8 L N 0.174 121.323 121.223 -0.123 0.000 2.017 8 L HA -0.200 4.140 4.340 0.000 0.000 0.208 8 L C 1.909 178.787 176.870 0.012 0.000 1.073 8 L CA 2.045 56.834 54.840 -0.085 0.000 0.745 8 L CB -0.565 41.414 42.059 -0.133 0.000 0.894 8 L HN 0.303 nan 8.230 nan 0.000 0.432 9 H N -1.156 117.916 119.070 0.003 0.000 2.389 9 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 9 H C 1.880 177.212 175.328 0.007 0.000 1.081 9 H CA 0.931 56.982 56.048 0.005 0.000 1.345 9 H CB 0.018 29.782 29.762 0.004 0.000 1.393 9 H HN 0.403 nan 8.280 nan 0.000 0.520 10 N N 0.547 119.319 118.700 0.119 0.000 2.104 10 N HA -0.132 4.608 4.740 0.000 0.000 0.190 10 N C 2.036 177.578 175.510 0.053 0.000 1.024 10 N CA 0.935 54.025 53.050 0.067 0.000 0.853 10 N CB -0.477 38.034 38.487 0.039 0.000 1.008 10 N HN 0.143 nan 8.380 nan 0.000 0.424 11 V N 1.573 121.514 119.914 0.045 0.000 2.407 11 V HA -0.180 3.940 4.120 0.000 0.000 0.248 11 V C 2.063 178.189 176.094 0.053 0.000 1.055 11 V CA 1.454 63.779 62.300 0.041 0.000 1.049 11 V CB -0.502 31.336 31.823 0.025 0.000 0.662 11 V HN 0.314 nan 8.190 nan 0.000 0.455 12 E N -0.038 120.201 120.200 0.066 0.000 2.085 12 E HA -0.198 4.152 4.350 0.000 0.000 0.194 12 E C 2.306 178.937 176.600 0.052 0.000 0.994 12 E CA 1.849 58.287 56.400 0.063 0.000 0.801 12 E CB -0.270 29.480 29.700 0.083 0.000 0.743 12 E HN 0.582 nan 8.360 nan 0.000 0.453 13 T N 0.578 115.163 114.554 0.052 0.000 2.746 13 T HA -0.124 4.226 4.350 0.000 0.000 0.267 13 T C 2.069 176.792 174.700 0.039 0.000 1.039 13 T CA 0.994 63.117 62.100 0.039 0.000 1.142 13 T CB -0.179 68.711 68.868 0.037 0.000 0.866 13 T HN -0.022 nan 8.240 nan 0.000 0.444 14 V N 1.489 121.429 119.914 0.043 0.000 2.287 14 V HA -0.215 3.905 4.120 0.000 0.000 0.248 14 V C 2.617 178.749 176.094 0.064 0.000 1.053 14 V CA 1.918 64.245 62.300 0.045 0.000 1.027 14 V CB -0.613 31.237 31.823 0.044 0.000 0.646 14 V HN 0.364 nan 8.190 nan 0.000 0.447 15 R N -0.064 120.481 120.500 0.075 0.000 2.083 15 R HA -0.214 4.126 4.340 0.000 0.000 0.237 15 R C 2.663 179.007 176.300 0.074 0.000 1.137 15 R CA 2.031 58.185 56.100 0.090 0.000 0.951 15 R CB -0.518 29.819 30.300 0.062 0.000 0.851 15 R HN 0.503 nan 8.270 nan 0.000 0.434 16 S N 0.079 115.810 115.700 0.051 0.000 2.356 16 S HA -0.120 4.350 4.470 0.000 0.000 0.223 16 S C 1.963 176.587 174.600 0.039 0.000 1.032 16 S CA 1.490 59.714 58.200 0.039 0.000 1.005 16 S CB -0.218 62.998 63.200 0.027 0.000 0.867 16 S HN 0.387 nan 8.310 nan 0.000 0.449 17 I N 0.912 121.504 120.570 0.037 0.000 2.252 17 I HA -0.138 4.032 4.170 0.000 0.000 0.245 17 I C 2.587 178.725 176.117 0.034 0.000 1.102 17 I CA 1.476 62.794 61.300 0.030 0.000 1.385 17 I CB -0.797 37.216 38.000 0.022 0.000 1.064 17 I HN 0.322 nan 8.210 nan 0.000 0.414 18 T N 0.719 115.301 114.554 0.046 0.000 2.788 18 T HA -0.210 4.140 4.350 0.000 0.000 0.268 18 T C 1.883 176.630 174.700 0.078 0.000 1.044 18 T CA 1.310 63.439 62.100 0.048 0.000 1.139 18 T CB -0.205 68.692 68.868 0.048 0.000 0.867 18 T HN 0.321 nan 8.240 nan 0.000 0.454 19 M N 0.851 120.503 119.600 0.087 0.000 2.108 19 M HA -0.197 4.283 4.480 0.000 0.000 0.261 19 M C 2.352 178.682 176.300 0.051 0.000 1.066 19 M CA 1.697 57.039 55.300 0.071 0.000 1.107 19 M CB -0.197 32.436 32.600 0.055 0.000 1.356 19 M HN 0.237 nan 8.290 nan 0.000 0.406 20 Q N -0.157 119.668 119.800 0.041 0.000 2.084 20 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 20 Q C 2.033 178.054 176.000 0.034 0.000 0.978 20 Q CA 1.467 57.289 55.803 0.032 0.000 0.844 20 Q CB -0.360 28.393 28.738 0.026 0.000 0.898 20 Q HN 0.442 nan 8.270 nan 0.000 0.426 21 L N 1.436 122.680 121.223 0.034 0.000 2.012 21 L HA -0.208 4.132 4.340 0.000 0.000 0.210 21 L C 2.042 178.939 176.870 0.045 0.000 1.073 21 L CA 1.867 56.728 54.840 0.034 0.000 0.748 21 L CB -0.469 41.603 42.059 0.022 0.000 0.891 21 L HN 0.142 nan 8.230 nan 0.000 0.431 22 E N -0.853 119.379 120.200 0.052 0.000 2.077 22 E HA -0.218 4.132 4.350 0.000 0.000 0.193 22 E C 2.178 178.813 176.600 0.059 0.000 0.989 22 E CA 1.386 57.823 56.400 0.062 0.000 0.800 22 E CB -0.303 29.442 29.700 0.074 0.000 0.746 22 E HN 0.472 nan 8.360 nan 0.000 0.452 23 M N 0.218 119.847 119.600 0.049 0.000 2.117 23 M HA -0.100 4.380 4.480 0.000 0.000 0.262 23 M C 2.375 178.699 176.300 0.039 0.000 1.065 23 M CA 1.257 56.581 55.300 0.040 0.000 1.114 23 M CB -1.138 31.481 32.600 0.031 0.000 1.361 23 M HN 0.032 nan 8.290 nan 0.000 0.408 24 A N 0.121 122.965 122.820 0.040 0.000 1.930 24 A HA -0.079 4.241 4.320 0.000 0.000 0.217 24 A C 2.303 179.921 177.584 0.056 0.000 1.175 24 A CA 1.073 53.133 52.037 0.038 0.000 0.627 24 A CB -0.811 18.210 19.000 0.036 0.000 0.815 24 A HN 0.458 nan 8.150 nan 0.000 0.443 25 L N -0.738 120.533 121.223 0.080 0.000 2.093 25 L HA -0.152 4.188 4.340 0.000 0.000 0.208 25 L C 2.748 179.697 176.870 0.131 0.000 1.085 25 L CA 1.677 56.596 54.840 0.131 0.000 0.755 25 L CB -0.819 41.322 42.059 0.137 0.000 0.904 25 L HN 0.332 nan 8.230 nan 0.000 0.435 26 T N -0.456 114.153 114.554 0.091 0.000 2.720 26 T HA -0.210 4.140 4.350 0.000 0.000 0.268 26 T C 1.917 176.634 174.700 0.029 0.000 1.037 26 T CA 1.322 63.464 62.100 0.071 0.000 1.144 26 T CB -0.072 68.827 68.868 0.052 0.000 0.864 26 T HN 0.294 nan 8.240 nan 0.000 0.444 27 K N 0.309 120.717 120.400 0.014 0.000 2.057 27 K HA 0.039 4.359 4.320 0.000 0.000 0.206 27 K C 2.183 178.748 176.600 -0.059 0.000 1.050 27 K CA 0.720 56.996 56.287 -0.018 0.000 0.935 27 K CB -0.347 32.146 32.500 -0.010 0.000 0.715 27 K HN 0.124 nan 8.250 nan 0.000 0.439 28 L N 2.201 123.394 121.223 -0.050 0.000 2.083 28 L HA -0.169 4.171 4.340 0.000 0.000 0.209 28 L C 2.130 178.811 176.870 -0.315 0.000 1.083 28 L CA 1.818 56.581 54.840 -0.129 0.000 0.752 28 L CB -0.431 41.610 42.059 -0.030 0.000 0.899 28 L HN 0.029 nan 8.230 nan 0.000 0.433 29 K N -0.064 120.209 120.400 -0.212 0.000 2.057 29 K HA -0.202 4.118 4.320 0.000 0.000 0.207 29 K C 2.063 178.476 176.600 -0.311 0.000 1.049 29 K CA 1.464 57.536 56.287 -0.360 0.000 0.931 29 K CB -0.032 32.498 32.500 0.050 0.000 0.714 29 K HN 0.418 nan 8.250 nan 0.000 0.440 30 K N 0.260 120.563 120.400 -0.162 0.000 2.044 30 K HA -0.204 4.116 4.320 0.000 0.000 0.210 30 K C 2.276 178.777 176.600 -0.165 0.000 1.049 30 K CA 2.180 58.391 56.287 -0.126 0.000 0.927 30 K CB -0.566 31.889 32.500 -0.075 0.000 0.713 30 K HN 0.440 nan 8.250 nan 0.000 0.443 31 D N 1.090 121.375 120.400 -0.192 0.000 2.144 31 D HA -0.126 4.514 4.640 0.000 0.000 0.199 31 D C 1.887 178.042 176.300 -0.241 0.000 0.984 31 D CA 1.346 55.235 54.000 -0.184 0.000 0.834 31 D CB -0.278 40.423 40.800 -0.165 0.000 0.955 31 D HN -0.014 nan 8.370 nan 0.000 0.465 32 M N -0.074 119.280 119.600 -0.410 0.000 2.296 32 M HA 0.110 4.590 4.480 0.000 0.000 0.265 32 M C 1.794 177.937 176.300 -0.262 0.000 1.064 32 M CA 0.700 55.733 55.300 -0.446 0.000 1.109 32 M CB -0.566 31.458 32.600 -0.961 0.000 1.396 32 M HN 0.299 nan 8.290 nan 0.000 0.430 33 M N -0.955 118.510 119.600 -0.224 0.000 2.696 33 M HA 0.000 4.480 4.480 0.000 0.000 0.220 33 M C 1.487 177.743 176.300 -0.073 0.000 1.133 33 M CA 0.700 55.935 55.300 -0.107 0.000 1.016 33 M CB -0.548 32.004 32.600 -0.079 0.000 1.740 33 M HN 0.375 nan 8.290 nan 0.000 0.502 34 R N -1.221 119.228 120.500 -0.085 0.000 3.054 34 R HA 0.069 4.409 4.340 0.000 0.000 0.112 34 R C 1.603 177.869 176.300 -0.057 0.000 0.821 34 R CA 0.764 56.827 56.100 -0.061 0.000 2.011 34 R CB -0.537 29.725 30.300 -0.064 0.000 1.632 34 R HN 0.280 nan 8.270 nan 0.000 0.493 35 G N 0.706 109.461 108.800 -0.076 0.000 2.564 35 G HA2 0.214 4.174 3.960 0.000 0.000 0.216 35 G HA3 0.214 4.174 3.960 0.000 0.000 0.216 35 G C 0.656 175.531 174.900 -0.041 0.000 1.124 35 G CA 1.162 46.225 45.100 -0.062 0.000 0.764 35 G HN 0.699 nan 8.290 nan 0.000 0.550 36 G N -2.041 106.738 108.800 -0.035 0.000 2.366 36 G HA2 0.489 4.449 3.960 0.000 0.000 0.190 36 G HA3 0.489 4.449 3.960 0.000 0.000 0.190 36 G C -0.467 174.428 174.900 -0.008 0.000 1.299 36 G CA 0.529 45.619 45.100 -0.017 0.000 1.056 36 G HN 0.793 nan 8.290 nan 0.000 0.468 37 D N -2.058 118.345 120.400 0.004 0.000 4.389 37 D HA 1.002 5.642 4.640 0.000 0.000 0.260 37 D C 1.287 177.604 176.300 0.029 0.000 1.677 37 D CA 1.746 55.757 54.000 0.019 0.000 1.046 37 D CB -0.073 40.738 40.800 0.018 0.000 1.482 37 D HN 2.581 nan 8.370 nan 0.000 0.644 38 A N -2.128 120.709 122.820 0.029 0.000 6.082 38 A HA 0.206 4.526 4.320 0.000 0.000 0.269 38 A C 2.321 179.928 177.584 0.038 0.000 2.078 38 A CA 3.419 55.473 52.037 0.028 0.000 0.711 38 A CB -1.987 17.026 19.000 0.020 0.000 1.114 38 A HN 2.202 nan 8.150 nan 0.000 0.371 39 K N -2.083 118.337 120.400 0.033 0.000 2.077 39 K HA -0.260 4.060 4.320 0.000 0.000 0.213 39 K C 1.976 178.609 176.600 0.055 0.000 1.051 39 K CA 2.849 59.158 56.287 0.037 0.000 0.929 39 K CB -0.881 31.636 32.500 0.028 0.000 0.715 39 K HN 0.778 nan 8.250 nan 0.000 0.451 40 Q N -1.889 117.946 119.800 0.058 0.000 2.245 40 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 40 Q C 2.423 178.508 176.000 0.142 0.000 0.955 40 Q CA 1.818 57.671 55.803 0.083 0.000 0.870 40 Q CB -0.600 28.173 28.738 0.058 0.000 0.945 40 Q HN 0.887 nan 8.270 nan 0.000 0.461 41 Y N 0.982 121.362 120.300 0.132 0.000 2.220 41 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 41 Y C 2.245 178.290 175.900 0.242 0.000 1.129 41 Y CA 1.422 59.651 58.100 0.215 0.000 1.161 41 Y CB -0.511 38.033 38.460 0.141 0.000 0.997 41 Y HN 0.139 nan 8.280 nan 0.000 0.522 42 Q N -0.397 119.483 119.800 0.133 0.000 2.079 42 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 42 Q C 2.487 178.522 176.000 0.059 0.000 0.974 42 Q CA 1.574 57.426 55.803 0.082 0.000 0.840 42 Q CB -0.619 28.148 28.738 0.049 0.000 0.898 42 Q HN 0.605 nan 8.270 nan 0.000 0.430 43 V N 0.054 120.013 119.914 0.075 0.000 2.324 43 V HA -0.255 3.865 4.120 0.000 0.000 0.250 43 V C 1.864 178.005 176.094 0.078 0.000 1.060 43 V CA 2.031 64.368 62.300 0.061 0.000 1.042 43 V CB -0.631 31.233 31.823 0.069 0.000 0.650 43 V HN 0.499 nan 8.190 nan 0.000 0.450 44 W N 0.489 121.788 121.300 -0.001 0.000 2.409 44 W HA -0.139 4.521 4.660 -0.000 0.000 0.299 44 W C 2.477 178.996 176.519 -0.001 0.000 1.203 44 W CA 1.540 58.885 57.345 -0.001 0.000 1.298 44 W CB -0.279 29.181 29.460 -0.000 0.000 1.127 44 W HN 0.194 nan 8.180 nan 0.000 0.528 45 Q N 0.215 119.853 119.800 -0.270 0.000 2.135 45 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 45 Q C 2.259 177.995 176.000 -0.441 0.000 0.981 45 Q CA 1.807 57.283 55.803 -0.544 0.000 0.856 45 Q CB -0.387 28.264 28.738 -0.145 0.000 0.902 45 Q HN 0.417 nan 8.270 nan 0.000 0.425 46 R N 0.588 120.937 120.500 -0.253 0.000 2.070 46 R HA -0.132 4.208 4.340 0.000 0.000 0.233 46 R C 2.156 178.319 176.300 -0.230 0.000 1.137 46 R CA 1.319 57.307 56.100 -0.187 0.000 0.945 46 R CB -0.072 30.167 30.300 -0.101 0.000 0.845 46 R HN 0.347 nan 8.270 nan 0.000 0.430 47 E N 0.037 120.082 120.200 -0.257 0.000 2.047 47 E HA -0.163 4.187 4.350 0.000 0.000 0.191 47 E C 2.066 178.492 176.600 -0.289 0.000 0.987 47 E CA 1.408 57.684 56.400 -0.206 0.000 0.799 47 E CB -0.105 29.525 29.700 -0.117 0.000 0.752 47 E HN 0.201 nan 8.360 nan 0.000 0.449 48 S N 1.428 116.778 115.700 -0.583 0.000 2.356 48 S HA -0.242 4.228 4.470 0.000 0.000 0.223 48 S C 2.047 176.451 174.600 -0.326 0.000 1.032 48 S CA 1.866 59.746 58.200 -0.533 0.000 1.005 48 S CB -0.099 62.425 63.200 -1.128 0.000 0.867 48 S HN 0.053 nan 8.310 nan 0.000 0.449 49 K N 1.396 121.589 120.400 -0.344 0.000 2.063 49 K HA 0.076 4.396 4.320 0.000 0.000 0.208 49 K C 2.078 178.593 176.600 -0.141 0.000 1.048 49 K CA 1.572 57.738 56.287 -0.202 0.000 0.928 49 K CB -0.939 31.452 32.500 -0.181 0.000 0.713 49 K HN 0.427 nan 8.250 nan 0.000 0.442 50 A N 0.498 123.232 122.820 -0.143 0.000 1.930 50 A HA -0.060 4.260 4.320 0.000 0.000 0.217 50 A C 1.996 179.532 177.584 -0.079 0.000 1.175 50 A CA 1.104 53.083 52.037 -0.096 0.000 0.627 50 A CB -0.470 18.479 19.000 -0.086 0.000 0.815 50 A HN 0.292 nan 8.150 nan 0.000 0.443 51 L N 0.023 121.194 121.223 -0.087 0.000 2.056 51 L HA -0.100 4.240 4.340 0.000 0.000 0.207 51 L C 2.459 179.300 176.870 -0.049 0.000 1.078 51 L CA 1.655 56.461 54.840 -0.057 0.000 0.749 51 L CB -1.394 40.641 42.059 -0.040 0.000 0.901 51 L HN 0.436 nan 8.230 nan 0.000 0.433 52 E N -0.549 119.618 120.200 -0.054 0.000 2.106 52 E HA -0.111 4.239 4.350 0.000 0.000 0.192 52 E C 2.247 178.827 176.600 -0.033 0.000 0.984 52 E CA 1.026 57.407 56.400 -0.032 0.000 0.806 52 E CB -0.008 29.676 29.700 -0.026 0.000 0.750 52 E HN 0.374 nan 8.360 nan 0.000 0.458 53 S N 1.050 116.723 115.700 -0.045 0.000 2.383 53 S HA -0.084 4.386 4.470 0.000 0.000 0.227 53 S C 2.097 176.671 174.600 -0.042 0.000 1.026 53 S CA 0.921 59.097 58.200 -0.040 0.000 0.981 53 S CB -0.082 63.088 63.200 -0.049 0.000 0.818 53 S HN 0.380 nan 8.310 nan 0.000 0.472 54 A N 1.677 124.467 122.820 -0.049 0.000 1.930 54 A HA -0.040 4.280 4.320 0.000 0.000 0.217 54 A C 1.890 179.429 177.584 -0.074 0.000 1.175 54 A CA 1.062 53.068 52.037 -0.051 0.000 0.627 54 A CB -0.525 18.448 19.000 -0.045 0.000 0.815 54 A HN 0.386 nan 8.150 nan 0.000 0.443 55 I N 0.236 120.750 120.570 -0.093 0.000 2.286 55 I HA -0.193 3.977 4.170 0.000 0.000 0.248 55 I C 2.836 178.812 176.117 -0.235 0.000 1.115 55 I CA 0.939 62.126 61.300 -0.187 0.000 1.392 55 I CB -1.570 36.338 38.000 -0.153 0.000 1.065 55 I HN 0.338 nan 8.210 nan 0.000 0.418 56 A N 0.700 123.484 122.820 -0.060 0.000 1.933 56 A HA -0.138 4.182 4.320 0.000 0.000 0.218 56 A C 2.241 179.870 177.584 0.074 0.000 1.175 56 A CA 1.151 53.227 52.037 0.065 0.000 0.628 56 A CB -0.535 18.502 19.000 0.062 0.000 0.814 56 A HN 0.260 nan 8.150 nan 0.000 0.444 57 I N 0.048 120.626 120.570 0.013 0.000 2.252 57 I HA -0.205 3.965 4.170 0.000 0.000 0.245 57 I C 2.408 178.570 176.117 0.076 0.000 1.102 57 I CA 1.142 62.467 61.300 0.042 0.000 1.385 57 I CB -1.142 36.855 38.000 -0.005 0.000 1.064 57 I HN 0.310 nan 8.210 nan 0.000 0.414 58 I N 0.087 120.647 120.570 -0.017 0.000 2.163 58 I HA -0.352 3.818 4.170 0.000 0.000 0.243 58 I C 2.660 178.800 176.117 0.038 0.000 1.085 58 I CA 1.319 62.600 61.300 -0.032 0.000 1.347 58 I CB -0.604 37.320 38.000 -0.125 0.000 1.044 58 I HN 0.277 nan 8.210 nan 0.000 0.408 59 H N -0.687 118.424 119.070 0.069 0.000 2.387 59 H HA -0.230 4.326 4.556 0.000 0.000 0.299 59 H C 2.010 177.386 175.328 0.081 0.000 1.090 59 H CA 1.713 57.798 56.048 0.062 0.000 1.332 59 H CB -0.668 29.131 29.762 0.062 0.000 1.386 59 H HN 0.412 nan 8.280 nan 0.000 0.516 60 Y N 1.021 121.397 120.300 0.126 0.000 2.200 60 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 60 Y C 2.383 178.310 175.900 0.044 0.000 1.137 60 Y CA 1.135 59.275 58.100 0.067 0.000 1.163 60 Y CB -0.156 38.330 38.460 0.044 0.000 0.988 60 Y HN -0.089 nan 8.280 nan 0.000 0.518 61 V N -0.331 119.693 119.914 0.183 0.000 2.302 61 V HA -0.167 3.953 4.120 0.000 0.000 0.243 61 V C 2.533 178.639 176.094 0.020 0.000 1.036 61 V CA 1.643 63.997 62.300 0.090 0.000 1.020 61 V CB -1.378 30.511 31.823 0.110 0.000 0.657 61 V HN 0.450 nan 8.190 nan 0.000 0.453 62 A N -0.194 122.651 122.820 0.042 0.000 2.014 62 A HA 0.229 4.549 4.320 0.000 0.000 0.218 62 A C 2.033 179.628 177.584 0.018 0.000 1.163 62 A CA 1.249 53.305 52.037 0.031 0.000 0.652 62 A CB -0.905 18.124 19.000 0.048 0.000 0.808 62 A HN 1.359 nan 8.150 nan 0.000 0.449 63 G N 0.680 109.491 108.800 0.019 0.000 2.273 63 G HA2 -0.321 3.639 3.960 0.000 0.000 0.280 63 G HA3 -0.321 3.639 3.960 0.000 0.000 0.280 63 G C 0.354 175.261 174.900 0.011 0.000 1.047 63 G CA 0.871 45.964 45.100 -0.012 0.000 0.869 63 G HN 0.796 nan 8.290 nan 0.000 0.502 64 D N -0.560 119.880 120.400 0.066 0.000 2.269 64 D HA 0.060 4.700 4.640 0.000 0.000 0.208 64 D C 1.387 177.682 176.300 -0.008 0.000 0.963 64 D CA 0.792 54.825 54.000 0.054 0.000 0.864 64 D CB 0.323 41.194 40.800 0.118 0.000 0.936 64 D HN 0.635 nan 8.370 nan 0.000 0.505 65 L N 0.000 121.176 121.223 -0.079 0.000 0.000 65 L HA 0.000 4.340 4.340 0.000 0.000 0.000 65 L CA 0.000 54.719 54.840 -0.201 0.000 0.000 65 L CB 0.000 41.995 42.059 -0.107 0.000 0.000 65 L HN 0.000 nan 8.230 nan 0.000 0.000