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 3fbz_1_C DATA FIRST_RESID 14 DATA SEQUENCE DRYKTKLYLW RNLGGLIPED XAISVTESIT ADWKQYNDXX SKVRNETLDI DATA SEQUENCE LKTNKVATED YIGYIAFAEE LAHQVWKNKN SSPDPNTANE ASKTDLESKY DATA SEQUENCE SDVYGLDVTV LDAIYNAVIP IIXG 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.350 176.300 0.084 0.000 2.045 14 D CA 0.000 54.061 54.000 0.101 0.000 0.868 14 D CB 0.000 40.839 40.800 0.066 0.000 0.688 15 R N 0.100 120.636 120.500 0.061 0.000 2.237 15 R HA 0.004 4.345 4.340 0.001 0.000 0.219 15 R C 1.113 177.350 176.300 -0.104 0.000 1.080 15 R CA 0.666 56.741 56.100 -0.043 0.000 0.995 15 R CB -0.234 29.998 30.300 -0.113 0.000 0.875 15 R HN 0.388 nan 8.270 nan 0.000 0.462 16 Y N 0.113 120.420 120.300 0.012 0.000 2.490 16 Y HA 0.062 4.612 4.550 0.000 0.000 0.281 16 Y C 0.916 176.823 175.900 0.012 0.000 1.174 16 Y CA 0.606 58.712 58.100 0.009 0.000 1.295 16 Y CB 0.453 38.916 38.460 0.005 0.000 1.062 16 Y HN -0.167 nan 8.280 nan 0.000 0.522 17 K N -0.158 120.323 120.400 0.134 0.000 2.861 17 K HA 0.113 4.434 4.320 0.001 0.000 0.210 17 K C 0.334 176.973 176.600 0.065 0.000 1.112 17 K CA -0.146 56.196 56.287 0.092 0.000 1.076 17 K CB 0.761 33.307 32.500 0.077 0.000 0.853 17 K HN -0.120 nan 8.250 nan 0.000 0.463 18 T N 0.553 115.143 114.554 0.059 0.000 2.937 18 T HA 0.027 4.378 4.350 0.001 0.000 0.316 18 T C 0.692 175.440 174.700 0.079 0.000 1.079 18 T CA 0.653 62.789 62.100 0.060 0.000 1.131 18 T CB 0.496 69.391 68.868 0.046 0.000 1.000 18 T HN 0.258 nan 8.240 nan 0.000 0.549 19 K N 3.332 123.785 120.400 0.089 0.000 2.438 19 K HA 0.318 4.638 4.320 0.001 0.000 0.206 19 K C 1.840 178.515 176.600 0.125 0.000 1.081 19 K CA -0.123 56.211 56.287 0.080 0.000 1.053 19 K CB 0.321 32.833 32.500 0.019 0.000 0.908 19 K HN 0.523 nan 8.250 nan 0.000 0.556 20 L N 0.454 121.793 121.223 0.193 0.000 2.187 20 L HA -0.209 4.131 4.340 0.001 0.000 0.213 20 L C 2.189 179.243 176.870 0.306 0.000 1.100 20 L CA 1.315 56.339 54.840 0.307 0.000 0.765 20 L CB -0.506 41.691 42.059 0.231 0.000 0.904 20 L HN 0.280 nan 8.230 nan 0.000 0.437 21 Y N 1.158 121.529 120.300 0.118 0.000 2.224 21 Y HA -0.224 4.326 4.550 0.001 0.000 0.289 21 Y C 2.250 178.199 175.900 0.081 0.000 1.146 21 Y CA 1.394 59.548 58.100 0.090 0.000 1.182 21 Y CB -0.286 38.205 38.460 0.051 0.000 0.983 21 Y HN 0.036 nan 8.280 nan 0.000 0.524 22 L N -1.645 119.516 121.223 -0.104 0.000 2.265 22 L HA -0.221 4.119 4.340 0.001 0.000 0.215 22 L C 2.003 178.720 176.870 -0.255 0.000 1.117 22 L CA 1.026 55.712 54.840 -0.256 0.000 0.782 22 L CB -0.758 41.191 42.059 -0.182 0.000 0.914 22 L HN 0.325 nan 8.230 nan 0.000 0.441 23 W N 0.556 121.777 121.300 -0.131 0.000 2.364 23 W HA -0.150 4.510 4.660 0.000 0.000 0.281 23 W C 2.667 179.108 176.519 -0.131 0.000 1.219 23 W CA 0.647 57.932 57.345 -0.100 0.000 1.220 23 W CB -0.076 29.349 29.460 -0.057 0.000 1.127 23 W HN 0.045 nan 8.180 nan 0.000 0.556 24 R N -0.623 119.880 120.500 0.005 0.000 2.093 24 R HA -0.047 4.293 4.340 0.001 0.000 0.224 24 R C 0.766 177.016 176.300 -0.084 0.000 1.101 24 R CA 1.298 57.364 56.100 -0.056 0.000 0.979 24 R CB -0.519 29.693 30.300 -0.146 0.000 0.877 24 R HN 0.214 nan 8.270 nan 0.000 0.441 25 N N 0.085 118.685 118.700 -0.166 0.000 2.234 25 N HA 0.080 4.820 4.740 0.001 0.000 0.227 25 N C -0.854 174.606 175.510 -0.084 0.000 1.151 25 N CA -0.283 52.696 53.050 -0.118 0.000 0.865 25 N CB 0.602 38.999 38.487 -0.149 0.000 1.066 25 N HN -0.054 nan 8.380 nan 0.000 0.515 26 L N 1.518 122.699 121.223 -0.070 0.000 2.559 26 L HA 0.191 4.532 4.340 0.001 0.000 0.274 26 L C 1.091 177.946 176.870 -0.025 0.000 1.205 26 L CA 0.325 55.129 54.840 -0.061 0.000 0.907 26 L CB 0.015 42.046 42.059 -0.048 0.000 1.153 26 L HN 0.141 nan 8.230 nan 0.000 0.490 27 G N 2.618 111.398 108.800 -0.033 0.000 2.516 27 G HA2 0.636 4.597 3.960 0.001 0.000 0.276 27 G HA3 0.636 4.597 3.960 0.001 0.000 0.276 27 G C -0.090 174.806 174.900 -0.007 0.000 1.390 27 G CA -0.017 45.073 45.100 -0.016 0.000 1.050 27 G HN 1.189 nan 8.290 nan 0.000 0.519 28 G N -2.330 106.469 108.800 -0.002 0.000 2.345 28 G HA2 0.336 4.296 3.960 0.001 0.000 0.285 28 G HA3 0.336 4.296 3.960 0.001 0.000 0.285 28 G C -1.088 173.815 174.900 0.005 0.000 1.297 28 G CA -0.977 44.125 45.100 0.004 0.000 0.875 28 G HN 0.677 nan 8.290 nan 0.000 0.506 29 L N 0.777 122.005 121.223 0.008 0.000 2.380 29 L HA 0.404 4.744 4.340 0.001 0.000 0.273 29 L C 0.439 177.314 176.870 0.008 0.000 1.138 29 L CA -0.352 54.492 54.840 0.007 0.000 0.832 29 L CB 0.765 42.828 42.059 0.008 0.000 1.124 29 L HN 0.324 nan 8.230 nan 0.000 0.454 30 I N 4.034 124.607 120.570 0.005 0.000 2.416 30 I HA 0.153 4.323 4.170 0.001 0.000 0.288 30 I C -1.743 174.378 176.117 0.006 0.000 1.051 30 I CA -1.684 59.619 61.300 0.006 0.000 1.375 30 I CB 0.454 38.456 38.000 0.004 0.000 1.407 30 I HN 0.385 nan 8.210 nan 0.000 0.516 31 P HA 0.085 nan 4.420 nan 0.000 0.267 31 P C 0.392 177.695 177.300 0.006 0.000 1.205 31 P CA -0.197 62.907 63.100 0.007 0.000 0.765 31 P CB 0.643 32.348 31.700 0.008 0.000 0.828 32 E N 1.093 121.296 120.200 0.005 0.000 2.077 32 E HA -0.153 4.198 4.350 0.001 0.000 0.193 32 E C 0.477 177.080 176.600 0.005 0.000 0.989 32 E CA 1.094 57.496 56.400 0.004 0.000 0.800 32 E CB -0.149 29.553 29.700 0.003 0.000 0.746 32 E HN 0.699 nan 8.360 nan 0.000 0.452 36 I N 2.111 122.685 120.570 0.006 0.000 2.226 36 I HA -0.234 3.937 4.170 0.001 0.000 0.245 36 I C 2.825 178.949 176.117 0.011 0.000 1.100 36 I CA 1.955 63.259 61.300 0.007 0.000 1.374 36 I CB -0.123 37.880 38.000 0.006 0.000 1.057 36 I HN 0.568 nan 8.210 nan 0.000 0.413 37 S N 0.541 116.249 115.700 0.013 0.000 2.383 37 S HA -0.140 4.330 4.470 0.001 0.000 0.229 37 S C 1.973 176.585 174.600 0.020 0.000 1.030 37 S CA 1.365 59.576 58.200 0.017 0.000 1.002 37 S CB -0.920 62.290 63.200 0.016 0.000 0.829 37 S HN 0.256 nan 8.310 nan 0.000 0.467 38 V N 2.897 122.821 119.914 0.017 0.000 2.307 38 V HA -0.142 3.978 4.120 0.001 0.000 0.245 38 V C 3.243 179.347 176.094 0.018 0.000 1.045 38 V CA 2.095 64.406 62.300 0.018 0.000 1.024 38 V CB -1.710 30.122 31.823 0.014 0.000 0.651 38 V HN 0.869 nan 8.190 nan 0.000 0.449 39 T N -1.539 113.022 114.554 0.011 0.000 2.788 39 T HA -0.241 4.109 4.350 0.001 0.000 0.268 39 T C 1.661 176.371 174.700 0.017 0.000 1.044 39 T CA 1.746 63.850 62.100 0.007 0.000 1.139 39 T CB -0.465 68.400 68.868 -0.005 0.000 0.867 39 T HN 0.561 nan 8.240 nan 0.000 0.454 40 E N 1.568 121.782 120.200 0.023 0.000 2.070 40 E HA -0.175 4.175 4.350 0.001 0.000 0.197 40 E C 2.710 179.341 176.600 0.052 0.000 1.004 40 E CA 1.701 58.122 56.400 0.036 0.000 0.805 40 E CB -0.290 29.429 29.700 0.032 0.000 0.744 40 E HN 0.805 nan 8.360 nan 0.000 0.451 41 S N 1.021 116.749 115.700 0.047 0.000 2.359 41 S HA -0.196 4.274 4.470 0.001 0.000 0.224 41 S C 2.091 176.735 174.600 0.073 0.000 1.035 41 S CA 1.108 59.342 58.200 0.057 0.000 1.018 41 S CB -0.646 62.583 63.200 0.048 0.000 0.876 41 S HN 0.211 nan 8.310 nan 0.000 0.448 42 I N 1.831 122.438 120.570 0.062 0.000 2.226 42 I HA -0.166 4.004 4.170 0.001 0.000 0.245 42 I C 2.800 178.984 176.117 0.112 0.000 1.100 42 I CA 1.615 62.956 61.300 0.068 0.000 1.374 42 I CB -1.103 36.916 38.000 0.032 0.000 1.057 42 I HN 0.357 nan 8.210 nan 0.000 0.413 43 T N 0.819 115.437 114.554 0.105 0.000 2.746 43 T HA -0.132 4.219 4.350 0.001 0.000 0.267 43 T C 2.099 176.970 174.700 0.284 0.000 1.039 43 T CA 1.432 63.638 62.100 0.178 0.000 1.142 43 T CB -0.299 68.628 68.868 0.098 0.000 0.866 43 T HN 0.482 nan 8.240 nan 0.000 0.444 44 A N 1.990 124.916 122.820 0.176 0.000 1.908 44 A HA -0.184 4.137 4.320 0.001 0.000 0.218 44 A C 2.103 179.772 177.584 0.141 0.000 1.181 44 A CA 1.851 53.975 52.037 0.145 0.000 0.627 44 A CB -0.719 18.338 19.000 0.095 0.000 0.818 44 A HN 0.351 nan 8.150 nan 0.000 0.445 45 D N -1.204 119.285 120.400 0.149 0.000 2.103 45 D HA -0.212 4.429 4.640 0.001 0.000 0.190 45 D C 1.590 177.988 176.300 0.164 0.000 0.997 45 D CA 1.667 55.751 54.000 0.140 0.000 0.833 45 D CB -0.642 40.230 40.800 0.120 0.000 0.961 45 D HN 0.790 nan 8.370 nan 0.000 0.447 46 W N 2.209 123.520 121.300 0.018 0.000 2.338 46 W HA -0.190 4.471 4.660 0.001 0.000 0.304 46 W C 2.258 178.832 176.519 0.091 0.000 1.212 46 W CA 1.838 59.194 57.345 0.018 0.000 1.264 46 W CB -0.138 29.308 29.460 -0.023 0.000 1.142 46 W HN -0.109 nan 8.180 nan 0.000 0.512 47 K N 0.213 120.505 120.400 -0.179 0.000 2.057 47 K HA -0.280 4.040 4.320 0.001 0.000 0.206 47 K C 2.312 178.689 176.600 -0.372 0.000 1.050 47 K CA 1.911 57.825 56.287 -0.621 0.000 0.935 47 K CB -0.501 31.947 32.500 -0.086 0.000 0.715 47 K HN 0.377 nan 8.250 nan 0.000 0.439 48 Q N -0.537 119.181 119.800 -0.136 0.000 2.079 48 Q HA -0.224 4.116 4.340 0.001 0.000 0.200 48 Q C 1.974 177.918 176.000 -0.095 0.000 0.974 48 Q CA 1.573 57.328 55.803 -0.080 0.000 0.840 48 Q CB -0.262 28.481 28.738 0.007 0.000 0.898 48 Q HN 0.454 nan 8.270 nan 0.000 0.430 49 Y N 1.297 121.478 120.300 -0.200 0.000 2.081 49 Y HA -0.327 4.223 4.550 0.001 0.000 0.280 49 Y C 1.866 177.609 175.900 -0.262 0.000 1.163 49 Y CA 2.249 60.224 58.100 -0.208 0.000 1.135 49 Y CB -0.266 38.082 38.460 -0.187 0.000 0.970 49 Y HN 0.245 nan 8.280 nan 0.000 0.498 50 N N 0.786 119.337 118.700 -0.249 0.000 2.120 50 N HA -0.126 4.614 4.740 0.001 0.000 0.188 50 N C 0.507 175.840 175.510 -0.295 0.000 1.024 50 N CA 1.287 54.140 53.050 -0.328 0.000 0.852 50 N CB -0.825 37.348 38.487 -0.523 0.000 1.003 50 N HN 0.467 nan 8.380 nan 0.000 0.424 55 K N 1.748 122.092 120.400 -0.094 0.000 2.057 55 K HA 0.037 4.358 4.320 0.001 0.000 0.207 55 K C 1.819 178.374 176.600 -0.075 0.000 1.049 55 K CA 1.611 57.852 56.287 -0.077 0.000 0.931 55 K CB -0.304 32.150 32.500 -0.076 0.000 0.714 55 K HN 0.169 nan 8.250 nan 0.000 0.440 56 V N 1.610 121.469 119.914 -0.092 0.000 2.282 56 V HA -0.297 3.824 4.120 0.001 0.000 0.249 56 V C 2.304 178.358 176.094 -0.067 0.000 1.057 56 V CA 1.820 64.069 62.300 -0.086 0.000 1.032 56 V CB -0.468 31.291 31.823 -0.108 0.000 0.645 56 V HN 0.297 nan 8.190 nan 0.000 0.447 57 R N -0.232 120.229 120.500 -0.065 0.000 2.066 57 R HA -0.104 4.236 4.340 0.001 0.000 0.232 57 R C 2.299 178.582 176.300 -0.029 0.000 1.131 57 R CA 1.504 57.580 56.100 -0.040 0.000 0.955 57 R CB -0.428 29.852 30.300 -0.034 0.000 0.851 57 R HN 0.527 nan 8.270 nan 0.000 0.432 58 N N 1.050 119.730 118.700 -0.034 0.000 2.043 58 N HA -0.184 4.556 4.740 0.001 0.000 0.193 58 N C 1.555 177.047 175.510 -0.031 0.000 1.037 58 N CA 1.486 54.520 53.050 -0.026 0.000 0.851 58 N CB -0.235 38.234 38.487 -0.029 0.000 1.027 58 N HN 0.353 nan 8.380 nan 0.000 0.422 59 E N -0.299 119.877 120.200 -0.040 0.000 2.150 59 E HA -0.074 4.277 4.350 0.001 0.000 0.193 59 E C 1.663 178.232 176.600 -0.053 0.000 0.985 59 E CA 1.167 57.541 56.400 -0.044 0.000 0.814 59 E CB -0.067 29.606 29.700 -0.046 0.000 0.752 59 E HN 0.356 nan 8.360 nan 0.000 0.466 60 T N 1.519 116.041 114.554 -0.054 0.000 2.737 60 T HA -0.103 4.247 4.350 0.001 0.000 0.265 60 T C 1.975 176.603 174.700 -0.119 0.000 1.038 60 T CA 0.754 62.809 62.100 -0.074 0.000 1.144 60 T CB -0.208 68.633 68.868 -0.045 0.000 0.866 60 T HN 0.075 nan 8.240 nan 0.000 0.434 61 L N 0.976 122.153 121.223 -0.077 0.000 2.042 61 L HA -0.168 4.173 4.340 0.001 0.000 0.210 61 L C 2.487 179.326 176.870 -0.051 0.000 1.076 61 L CA 1.247 56.056 54.840 -0.053 0.000 0.749 61 L CB -0.654 41.428 42.059 0.038 0.000 0.893 61 L HN 0.160 nan 8.230 nan 0.000 0.432 62 D N 0.236 120.609 120.400 -0.046 0.000 2.097 62 D HA -0.167 4.473 4.640 0.001 0.000 0.195 62 D C 2.259 178.517 176.300 -0.071 0.000 0.989 62 D CA 1.302 55.276 54.000 -0.042 0.000 0.827 62 D CB -0.182 40.597 40.800 -0.035 0.000 0.966 62 D HN 0.273 nan 8.370 nan 0.000 0.456 63 I N 0.529 121.039 120.570 -0.100 0.000 2.208 63 I HA -0.261 3.909 4.170 0.001 0.000 0.245 63 I C 2.357 178.354 176.117 -0.200 0.000 1.097 63 I CA 0.797 62.014 61.300 -0.137 0.000 1.363 63 I CB -0.155 37.757 38.000 -0.148 0.000 1.051 63 I HN 0.025 nan 8.210 nan 0.000 0.413 64 L N 0.298 121.363 121.223 -0.263 0.000 2.056 64 L HA -0.218 4.123 4.340 0.001 0.000 0.207 64 L C 2.618 179.391 176.870 -0.161 0.000 1.078 64 L CA 1.396 56.020 54.840 -0.360 0.000 0.749 64 L CB -0.682 40.980 42.059 -0.662 0.000 0.901 64 L HN 0.240 nan 8.230 nan 0.000 0.433 65 K N 0.136 120.497 120.400 -0.064 0.000 2.009 65 K HA -0.182 4.138 4.320 0.001 0.000 0.210 65 K C 2.026 178.616 176.600 -0.017 0.000 1.049 65 K CA 2.105 58.398 56.287 0.011 0.000 0.929 65 K CB -0.102 32.413 32.500 0.026 0.000 0.714 65 K HN 0.160 nan 8.250 nan 0.000 0.440 66 T N 1.396 115.925 114.554 -0.042 0.000 2.759 66 T HA -0.098 4.252 4.350 0.001 0.000 0.269 66 T C 1.302 175.975 174.700 -0.046 0.000 1.042 66 T CA 1.410 63.486 62.100 -0.040 0.000 1.140 66 T CB -0.202 68.638 68.868 -0.047 0.000 0.864 66 T HN 0.319 nan 8.240 nan 0.000 0.455 67 N N 0.885 119.539 118.700 -0.076 0.000 2.322 67 N HA 0.065 4.805 4.740 0.001 0.000 0.194 67 N C -0.154 175.328 175.510 -0.047 0.000 1.126 67 N CA 0.132 53.136 53.050 -0.077 0.000 0.845 67 N CB 0.186 38.593 38.487 -0.132 0.000 0.976 67 N HN 0.463 nan 8.380 nan 0.000 0.475 68 K N 0.181 120.568 120.400 -0.021 0.000 3.077 68 K HA -0.133 4.187 4.320 0.001 0.000 0.264 68 K C -0.471 176.153 176.600 0.040 0.000 1.008 68 K CA 0.110 56.408 56.287 0.018 0.000 0.740 68 K CB -1.847 30.663 32.500 0.017 0.000 1.273 68 K HN -0.023 nan 8.250 nan 0.000 0.477 69 V N 1.096 121.027 119.914 0.028 0.000 2.673 69 V HA 0.128 4.248 4.120 0.001 0.000 0.303 69 V C 1.238 177.458 176.094 0.209 0.000 1.046 69 V CA 0.355 62.698 62.300 0.072 0.000 1.126 69 V CB 1.080 32.853 31.823 -0.084 0.000 0.934 69 V HN 0.474 nan 8.190 nan 0.000 0.487 70 A N 3.794 126.732 122.820 0.196 0.000 2.511 70 A HA 0.283 4.603 4.320 0.001 0.000 0.242 70 A C 1.550 179.309 177.584 0.292 0.000 1.069 70 A CA 0.406 52.556 52.037 0.189 0.000 0.763 70 A CB 0.101 19.183 19.000 0.137 0.000 1.001 70 A HN 1.175 nan 8.150 nan 0.000 0.498 71 T N -0.508 114.143 114.554 0.161 0.000 2.962 71 T HA -0.164 4.187 4.350 0.001 0.000 0.270 71 T C 1.197 175.955 174.700 0.097 0.000 1.088 71 T CA 1.395 63.502 62.100 0.011 0.000 1.127 71 T CB -0.453 68.267 68.868 -0.248 0.000 0.883 71 T HN 0.861 nan 8.240 nan 0.000 0.493 72 E N 1.167 121.434 120.200 0.111 0.000 2.338 72 E HA -0.139 4.211 4.350 0.001 0.000 0.197 72 E C 0.998 177.688 176.600 0.150 0.000 1.007 72 E CA 1.105 57.567 56.400 0.104 0.000 0.849 72 E CB -0.249 29.496 29.700 0.075 0.000 0.774 72 E HN 0.410 nan 8.360 nan 0.000 0.506 73 D N -0.302 120.239 120.400 0.235 0.000 2.360 73 D HA 0.020 4.660 4.640 0.001 0.000 0.210 73 D C 0.968 177.438 176.300 0.283 0.000 1.047 73 D CA 0.168 54.295 54.000 0.212 0.000 0.854 73 D CB -0.105 40.843 40.800 0.247 0.000 0.936 73 D HN 0.323 nan 8.370 nan 0.000 0.514 74 Y N 0.568 120.952 120.300 0.139 0.000 2.181 74 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 74 Y C 2.321 178.277 175.900 0.093 0.000 1.146 74 Y CA 0.289 58.477 58.100 0.146 0.000 1.164 74 Y CB -0.029 38.482 38.460 0.085 0.000 0.982 74 Y HN -0.058 nan 8.280 nan 0.000 0.515 75 I N 0.460 121.152 120.570 0.204 0.000 2.194 75 I HA -0.254 3.916 4.170 0.001 0.000 0.246 75 I C 2.375 178.508 176.117 0.027 0.000 1.093 75 I CA 1.920 63.275 61.300 0.092 0.000 1.355 75 I CB -1.072 36.960 38.000 0.054 0.000 1.046 75 I HN 0.177 nan 8.210 nan 0.000 0.413 76 G N -0.770 108.018 108.800 -0.020 0.000 2.480 76 G HA2 -0.306 3.654 3.960 0.001 0.000 0.216 76 G HA3 -0.306 3.654 3.960 0.001 0.000 0.216 76 G C 1.566 176.369 174.900 -0.162 0.000 1.200 76 G CA 1.191 46.221 45.100 -0.117 0.000 0.782 76 G HN 0.463 nan 8.290 nan 0.000 0.554 77 Y N 0.461 120.739 120.300 -0.037 0.000 2.242 77 Y HA 0.029 4.579 4.550 0.001 0.000 0.291 77 Y C 2.835 178.706 175.900 -0.048 0.000 1.137 77 Y CA 0.288 58.339 58.100 -0.081 0.000 1.181 77 Y CB -0.117 38.255 38.460 -0.148 0.000 0.989 77 Y HN 0.072 nan 8.280 nan 0.000 0.527 78 I N -0.375 120.254 120.570 0.099 0.000 2.202 78 I HA -0.261 3.909 4.170 0.001 0.000 0.242 78 I C 2.544 178.659 176.117 -0.003 0.000 1.091 78 I CA 1.445 62.773 61.300 0.046 0.000 1.368 78 I CB -1.652 36.386 38.000 0.064 0.000 1.058 78 I HN 0.172 nan 8.210 nan 0.000 0.410 79 A N 0.851 123.664 122.820 -0.011 0.000 1.908 79 A HA -0.289 4.031 4.320 0.001 0.000 0.218 79 A C 2.327 179.826 177.584 -0.142 0.000 1.181 79 A CA 1.763 53.787 52.037 -0.021 0.000 0.627 79 A CB -1.205 17.826 19.000 0.052 0.000 0.818 79 A HN 0.418 nan 8.150 nan 0.000 0.445 80 F N 1.068 120.653 119.950 -0.609 0.000 2.095 80 F HA -0.105 4.423 4.527 0.001 0.000 0.298 80 F C 2.472 178.080 175.800 -0.320 0.000 1.104 80 F CA 1.505 58.960 58.000 -0.908 0.000 1.232 80 F CB -0.493 37.846 39.000 -1.102 0.000 0.987 80 F HN 0.244 nan 8.300 nan 0.000 0.475 81 A N 0.010 122.710 122.820 -0.200 0.000 1.933 81 A HA -0.189 4.131 4.320 0.001 0.000 0.218 81 A C 2.157 179.610 177.584 -0.219 0.000 1.175 81 A CA 1.923 53.838 52.037 -0.204 0.000 0.628 81 A CB -0.841 18.146 19.000 -0.022 0.000 0.814 81 A HN 0.603 nan 8.150 nan 0.000 0.444 82 E N -0.944 119.165 120.200 -0.152 0.000 2.076 82 E HA -0.163 4.187 4.350 0.001 0.000 0.190 82 E C 2.078 178.636 176.600 -0.071 0.000 0.979 82 E CA 1.038 57.374 56.400 -0.106 0.000 0.807 82 E CB -0.113 29.540 29.700 -0.078 0.000 0.761 82 E HN 0.820 nan 8.360 nan 0.000 0.454 83 E N 0.961 121.112 120.200 -0.082 0.000 2.077 83 E HA -0.216 4.135 4.350 0.001 0.000 0.193 83 E C 2.154 178.730 176.600 -0.040 0.000 0.989 83 E CA 0.721 57.125 56.400 0.007 0.000 0.800 83 E CB 0.005 29.750 29.700 0.076 0.000 0.746 83 E HN 0.097 nan 8.360 nan 0.000 0.452 84 L N 0.776 121.842 121.223 -0.261 0.000 2.017 84 L HA -0.084 4.256 4.340 0.001 0.000 0.208 84 L C 2.312 179.113 176.870 -0.114 0.000 1.073 84 L CA 2.254 56.937 54.840 -0.262 0.000 0.745 84 L CB -0.787 40.934 42.059 -0.564 0.000 0.894 84 L HN 0.202 nan 8.230 nan 0.000 0.432 85 A N -1.180 121.574 122.820 -0.110 0.000 1.908 85 A HA -0.338 3.982 4.320 0.001 0.000 0.218 85 A C 2.305 179.934 177.584 0.076 0.000 1.181 85 A CA 1.989 54.001 52.037 -0.042 0.000 0.627 85 A CB -1.178 17.777 19.000 -0.074 0.000 0.818 85 A HN 0.760 nan 8.150 nan 0.000 0.445 86 H N -0.268 118.803 119.070 0.002 0.000 2.353 86 H HA -0.110 4.447 4.556 0.001 0.000 0.300 86 H C 2.086 177.537 175.328 0.205 0.000 1.090 86 H CA 2.275 58.377 56.048 0.090 0.000 1.327 86 H CB -0.232 29.546 29.762 0.027 0.000 1.383 86 H HN 0.605 nan 8.280 nan 0.000 0.508 87 Q N -0.548 119.240 119.800 -0.021 0.000 2.119 87 Q HA -0.070 4.271 4.340 0.001 0.000 0.201 87 Q C 2.542 178.529 176.000 -0.021 0.000 0.972 87 Q CA 1.353 57.122 55.803 -0.056 0.000 0.847 87 Q CB 0.167 28.902 28.738 -0.005 0.000 0.903 87 Q HN 0.335 nan 8.270 nan 0.000 0.433 88 V N 0.142 120.059 119.914 0.006 0.000 2.332 88 V HA -0.261 3.859 4.120 0.001 0.000 0.248 88 V C 1.797 177.895 176.094 0.008 0.000 1.055 88 V CA 1.972 64.269 62.300 -0.006 0.000 1.038 88 V CB -0.713 31.090 31.823 -0.033 0.000 0.651 88 V HN 0.549 nan 8.190 nan 0.000 0.450 89 W N 1.464 122.711 121.300 -0.089 0.000 2.318 89 W HA -0.283 4.378 4.660 0.001 0.000 0.313 89 W C 2.615 179.086 176.519 -0.079 0.000 1.221 89 W CA 2.455 59.761 57.345 -0.065 0.000 1.266 89 W CB -0.180 29.268 29.460 -0.021 0.000 1.150 89 W HN 0.132 nan 8.180 nan 0.000 0.496 90 K N 0.165 120.467 120.400 -0.163 0.000 2.026 90 K HA -0.239 4.081 4.320 0.001 0.000 0.208 90 K C 1.846 178.230 176.600 -0.359 0.000 1.048 90 K CA 1.947 57.984 56.287 -0.418 0.000 0.929 90 K CB -0.499 31.925 32.500 -0.127 0.000 0.713 90 K HN 0.114 nan 8.250 nan 0.000 0.439 91 N N 1.241 119.818 118.700 -0.204 0.000 2.149 91 N HA -0.195 4.546 4.740 0.001 0.000 0.188 91 N C 1.579 176.978 175.510 -0.185 0.000 1.019 91 N CA 1.195 54.154 53.050 -0.150 0.000 0.857 91 N CB -0.192 38.249 38.487 -0.077 0.000 0.997 91 N HN 0.305 nan 8.380 nan 0.000 0.426 92 K N 0.761 121.024 120.400 -0.228 0.000 2.025 92 K HA -0.081 4.240 4.320 0.001 0.000 0.207 92 K C 1.700 178.127 176.600 -0.287 0.000 1.049 92 K CA 1.178 57.333 56.287 -0.219 0.000 0.933 92 K CB -0.058 32.326 32.500 -0.193 0.000 0.714 92 K HN 0.004 nan 8.250 nan 0.000 0.438 93 N N -0.189 118.215 118.700 -0.494 0.000 2.188 93 N HA -0.115 4.625 4.740 0.001 0.000 0.184 93 N C 1.314 176.634 175.510 -0.317 0.000 1.018 93 N CA 1.860 54.603 53.050 -0.511 0.000 0.858 93 N CB 0.179 38.064 38.487 -1.004 0.000 0.989 93 N HN 0.284 nan 8.380 nan 0.000 0.426 94 S N -3.109 112.421 115.700 -0.283 0.000 2.628 94 S HA 0.246 4.716 4.470 0.001 0.000 0.246 94 S C 0.511 175.040 174.600 -0.120 0.000 1.062 94 S CA -0.592 57.504 58.200 -0.175 0.000 1.028 94 S CB -0.140 62.964 63.200 -0.160 0.000 0.985 94 S HN 0.087 nan 8.310 nan 0.000 0.551 95 S N 3.438 119.065 115.700 -0.121 0.000 2.564 95 S HA 0.411 4.881 4.470 0.001 0.000 0.278 95 S C -1.458 173.102 174.600 -0.065 0.000 1.333 95 S CA -1.100 57.052 58.200 -0.080 0.000 1.048 95 S CB 0.972 64.130 63.200 -0.071 0.000 0.900 95 S HN 0.302 nan 8.310 nan 0.000 0.505 96 P HA 0.197 nan 4.420 nan 0.000 0.245 96 P C -0.429 176.853 177.300 -0.031 0.000 1.206 96 P CA 0.500 63.578 63.100 -0.037 0.000 0.781 96 P CB 0.062 31.745 31.700 -0.028 0.000 0.994 97 D N -0.257 120.125 120.400 -0.030 0.000 2.405 97 D HA 0.212 4.852 4.640 0.001 0.000 0.264 97 D C -2.046 174.239 176.300 -0.024 0.000 1.240 97 D CA -2.107 51.879 54.000 -0.022 0.000 0.893 97 D CB 0.972 41.764 40.800 -0.013 0.000 1.198 97 D HN -0.159 nan 8.370 nan 0.000 0.514 98 P HA -0.098 nan 4.420 nan 0.000 0.216 98 P C 1.386 178.678 177.300 -0.013 0.000 1.150 98 P CA 0.597 63.674 63.100 -0.039 0.000 0.837 98 P CB 0.375 32.042 31.700 -0.055 0.000 0.786 99 N N -1.004 117.694 118.700 -0.003 0.000 2.120 99 N HA -0.111 4.629 4.740 0.001 0.000 0.188 99 N C 1.560 177.091 175.510 0.035 0.000 1.024 99 N CA 1.730 54.793 53.050 0.021 0.000 0.852 99 N CB -0.605 37.892 38.487 0.017 0.000 1.003 99 N HN 0.066 nan 8.380 nan 0.000 0.424 100 T N 0.888 115.453 114.554 0.019 0.000 2.737 100 T HA -0.022 4.328 4.350 0.001 0.000 0.265 100 T C 1.939 176.653 174.700 0.023 0.000 1.038 100 T CA 1.407 63.518 62.100 0.019 0.000 1.144 100 T CB -0.487 68.386 68.868 0.008 0.000 0.866 100 T HN 0.383 nan 8.240 nan 0.000 0.434 101 A N 2.513 125.341 122.820 0.014 0.000 1.948 101 A HA -0.228 4.092 4.320 0.001 0.000 0.220 101 A C 2.224 179.831 177.584 0.038 0.000 1.177 101 A CA 1.787 53.832 52.037 0.014 0.000 0.636 101 A CB -0.731 18.264 19.000 -0.009 0.000 0.815 101 A HN 0.400 nan 8.150 nan 0.000 0.449 102 N N -0.054 118.682 118.700 0.060 0.000 2.120 102 N HA -0.122 4.618 4.740 0.001 0.000 0.188 102 N C 1.608 177.230 175.510 0.186 0.000 1.024 102 N CA 1.400 54.529 53.050 0.132 0.000 0.852 102 N CB -0.338 38.233 38.487 0.140 0.000 1.003 102 N HN 0.480 nan 8.380 nan 0.000 0.424 103 E N 0.838 121.106 120.200 0.113 0.000 2.106 103 E HA -0.009 4.341 4.350 0.001 0.000 0.192 103 E C 1.891 178.491 176.600 0.000 0.000 0.984 103 E CA 0.675 57.090 56.400 0.025 0.000 0.806 103 E CB -0.275 29.434 29.700 0.015 0.000 0.750 103 E HN 0.317 nan 8.360 nan 0.000 0.458 104 A N 1.019 123.854 122.820 0.025 0.000 1.902 104 A HA -0.159 4.161 4.320 0.001 0.000 0.217 104 A C 2.517 180.125 177.584 0.040 0.000 1.181 104 A CA 1.830 53.881 52.037 0.024 0.000 0.623 104 A CB -0.536 18.477 19.000 0.023 0.000 0.818 104 A HN 0.183 nan 8.150 nan 0.000 0.443 105 S N -0.418 115.318 115.700 0.059 0.000 2.359 105 S HA -0.195 4.276 4.470 0.001 0.000 0.224 105 S C 2.030 176.690 174.600 0.100 0.000 1.035 105 S CA 1.631 59.879 58.200 0.080 0.000 1.018 105 S CB -0.302 62.950 63.200 0.086 0.000 0.876 105 S HN 0.667 nan 8.310 nan 0.000 0.448 106 K N 0.703 121.152 120.400 0.080 0.000 2.020 106 K HA -0.170 4.151 4.320 0.001 0.000 0.212 106 K C 2.119 178.744 176.600 0.041 0.000 1.050 106 K CA 1.889 58.179 56.287 0.004 0.000 0.929 106 K CB -0.548 31.697 32.500 -0.426 0.000 0.714 106 K HN 0.310 nan 8.250 nan 0.000 0.443 107 T N 1.456 116.010 114.554 0.001 0.000 2.684 107 T HA -0.194 4.157 4.350 0.001 0.000 0.267 107 T C 1.561 176.302 174.700 0.068 0.000 1.036 107 T CA 1.717 63.829 62.100 0.020 0.000 1.148 107 T CB -0.450 68.419 68.868 0.002 0.000 0.863 107 T HN 0.435 nan 8.240 nan 0.000 0.436 108 D N 0.773 121.222 120.400 0.083 0.000 2.097 108 D HA -0.067 4.574 4.640 0.001 0.000 0.195 108 D C 2.144 178.547 176.300 0.171 0.000 0.989 108 D CA 0.967 55.028 54.000 0.102 0.000 0.827 108 D CB -0.059 40.795 40.800 0.090 0.000 0.966 108 D HN 0.326 nan 8.370 nan 0.000 0.456 109 L N 0.524 121.895 121.223 0.247 0.000 2.156 109 L HA -0.051 4.289 4.340 0.001 0.000 0.208 109 L C 2.529 179.747 176.870 0.580 0.000 1.095 109 L CA 0.615 55.720 54.840 0.443 0.000 0.770 109 L CB -0.267 42.030 42.059 0.397 0.000 0.914 109 L HN 0.008 nan 8.230 nan 0.000 0.439 110 E N -0.483 119.961 120.200 0.407 0.000 2.110 110 E HA -0.214 4.136 4.350 0.001 0.000 0.193 110 E C 2.311 178.997 176.600 0.144 0.000 0.988 110 E CA 1.396 57.924 56.400 0.214 0.000 0.804 110 E CB -0.051 29.710 29.700 0.101 0.000 0.745 110 E HN 0.310 nan 8.360 nan 0.000 0.458 111 S N 1.101 116.877 115.700 0.126 0.000 2.348 111 S HA -0.231 4.239 4.470 0.001 0.000 0.221 111 S C 2.007 176.647 174.600 0.067 0.000 1.033 111 S CA 1.676 59.920 58.200 0.074 0.000 1.010 111 S CB -0.089 63.144 63.200 0.054 0.000 0.891 111 S HN 0.155 nan 8.310 nan 0.000 0.442 112 K N -0.835 119.626 120.400 0.102 0.000 2.020 112 K HA -0.184 4.137 4.320 0.001 0.000 0.212 112 K C 1.876 178.471 176.600 -0.008 0.000 1.050 112 K CA 2.106 58.406 56.287 0.022 0.000 0.929 112 K CB -0.424 32.098 32.500 0.037 0.000 0.714 112 K HN 0.542 nan 8.250 nan 0.000 0.443 113 Y N 0.594 120.998 120.300 0.174 0.000 2.395 113 Y HA -0.100 4.450 4.550 0.001 0.000 0.293 113 Y C 2.741 178.656 175.900 0.025 0.000 1.123 113 Y CA 1.240 59.437 58.100 0.162 0.000 1.227 113 Y CB 0.142 38.639 38.460 0.061 0.000 1.012 113 Y HN 0.306 nan 8.280 nan 0.000 0.552 114 S N -0.920 114.840 115.700 0.100 0.000 2.388 114 S HA -0.107 4.363 4.470 0.001 0.000 0.223 114 S C 1.443 176.040 174.600 -0.005 0.000 1.034 114 S CA 1.203 59.419 58.200 0.027 0.000 0.963 114 S CB -0.300 62.905 63.200 0.009 0.000 0.827 114 S HN 0.250 nan 8.310 nan 0.000 0.481 115 D N 1.241 121.628 120.400 -0.023 0.000 2.162 115 D HA 0.087 4.728 4.640 0.001 0.000 0.203 115 D C 2.035 178.259 176.300 -0.127 0.000 0.967 115 D CA 0.791 54.755 54.000 -0.060 0.000 0.840 115 D CB -0.131 40.638 40.800 -0.052 0.000 0.972 115 D HN 0.367 nan 8.370 nan 0.000 0.482 116 V N -0.665 119.121 119.914 -0.213 0.000 2.672 116 V HA -0.059 4.061 4.120 0.001 0.000 0.242 116 V C 1.325 177.086 176.094 -0.557 0.000 1.059 116 V CA 0.818 62.852 62.300 -0.442 0.000 1.081 116 V CB -0.272 31.160 31.823 -0.652 0.000 0.752 116 V HN 0.152 nan 8.190 nan 0.000 0.472 117 Y N 0.361 120.595 120.300 -0.110 0.000 2.458 117 Y HA 0.469 5.019 4.550 0.001 0.000 0.256 117 Y C 1.844 177.705 175.900 -0.065 0.000 1.159 117 Y CA 0.486 58.535 58.100 -0.085 0.000 1.261 117 Y CB 0.598 39.008 38.460 -0.083 0.000 1.119 117 Y HN 0.322 nan 8.280 nan 0.000 0.524 118 G N 0.864 109.680 108.800 0.028 0.000 2.160 118 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 118 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 118 G C -0.448 174.455 174.900 0.005 0.000 1.022 118 G CA -0.237 44.869 45.100 0.009 0.000 0.741 118 G HN 0.084 nan 8.290 nan 0.000 0.508 119 L N 0.455 121.668 121.223 -0.017 0.000 2.399 119 L HA 0.600 4.940 4.340 0.001 0.000 0.265 119 L C 0.413 177.292 176.870 0.016 0.000 1.089 119 L CA -1.112 53.672 54.840 -0.092 0.000 0.802 119 L CB 1.277 43.132 42.059 -0.341 0.000 1.180 119 L HN 0.191 nan 8.230 nan 0.000 0.454 120 D N 0.582 121.067 120.400 0.142 0.000 2.317 120 D HA 0.083 4.724 4.640 0.001 0.000 0.252 120 D C 0.953 177.290 176.300 0.060 0.000 1.174 120 D CA -0.020 54.045 54.000 0.109 0.000 0.866 120 D CB 1.400 42.278 40.800 0.129 0.000 1.127 120 D HN 0.258 nan 8.370 nan 0.000 0.467 121 V N 3.678 123.597 119.914 0.008 0.000 2.490 121 V HA -0.225 3.895 4.120 0.001 0.000 0.250 121 V C 2.318 178.398 176.094 -0.023 0.000 1.061 121 V CA 1.923 64.207 62.300 -0.026 0.000 1.064 121 V CB -0.495 31.317 31.823 -0.018 0.000 0.670 121 V HN 0.641 nan 8.190 nan 0.000 0.461 122 T N -0.138 114.410 114.554 -0.010 0.000 2.777 122 T HA -0.141 4.209 4.350 0.001 0.000 0.266 122 T C 1.922 176.603 174.700 -0.031 0.000 1.040 122 T CA 1.579 63.670 62.100 -0.016 0.000 1.141 122 T CB -0.151 68.709 68.868 -0.014 0.000 0.868 122 T HN 0.329 nan 8.240 nan 0.000 0.444 123 V N 1.563 121.448 119.914 -0.049 0.000 2.427 123 V HA -0.066 4.054 4.120 0.001 0.000 0.248 123 V C 2.452 178.489 176.094 -0.095 0.000 1.051 123 V CA 1.253 63.474 62.300 -0.131 0.000 1.048 123 V CB -0.726 30.912 31.823 -0.307 0.000 0.666 123 V HN 0.440 nan 8.190 nan 0.000 0.456 124 L N -0.275 120.904 121.223 -0.074 0.000 2.046 124 L HA -0.179 4.161 4.340 0.001 0.000 0.208 124 L C 2.419 179.316 176.870 0.046 0.000 1.077 124 L CA 1.598 56.306 54.840 -0.219 0.000 0.747 124 L CB -0.849 40.883 42.059 -0.544 0.000 0.896 124 L HN 0.303 nan 8.230 nan 0.000 0.432 125 D N 0.434 120.859 120.400 0.043 0.000 2.104 125 D HA -0.186 4.454 4.640 0.001 0.000 0.194 125 D C 2.244 178.636 176.300 0.153 0.000 0.994 125 D CA 1.641 55.707 54.000 0.109 0.000 0.830 125 D CB -0.084 40.742 40.800 0.043 0.000 0.959 125 D HN 0.318 nan 8.370 nan 0.000 0.452 126 A N 0.594 123.457 122.820 0.072 0.000 1.908 126 A HA -0.163 4.157 4.320 0.001 0.000 0.218 126 A C 2.409 180.037 177.584 0.075 0.000 1.181 126 A CA 1.040 53.107 52.037 0.049 0.000 0.627 126 A CB -0.735 18.255 19.000 -0.016 0.000 0.818 126 A HN 0.220 nan 8.150 nan 0.000 0.445 127 I N -2.191 118.446 120.570 0.112 0.000 2.179 127 I HA -0.275 3.895 4.170 0.001 0.000 0.242 127 I C 2.433 178.668 176.117 0.197 0.000 1.088 127 I CA 1.824 63.221 61.300 0.163 0.000 1.357 127 I CB -0.504 37.673 38.000 0.295 0.000 1.051 127 I HN 0.523 nan 8.210 nan 0.000 0.409 128 Y N 2.494 122.911 120.300 0.194 0.000 2.102 128 Y HA -0.361 4.189 4.550 0.001 0.000 0.280 128 Y C 2.422 178.352 175.900 0.051 0.000 1.178 128 Y CA 2.023 60.197 58.100 0.123 0.000 1.146 128 Y CB -0.399 38.156 38.460 0.160 0.000 0.968 128 Y HN 0.226 nan 8.280 nan 0.000 0.504 129 N N 0.191 118.959 118.700 0.114 0.000 2.289 129 N HA -0.146 4.594 4.740 0.001 0.000 0.184 129 N C 1.823 177.291 175.510 -0.070 0.000 1.016 129 N CA 1.295 54.349 53.050 0.007 0.000 0.872 129 N CB -0.580 37.951 38.487 0.075 0.000 0.973 129 N HN 0.558 nan 8.380 nan 0.000 0.433 130 A N 0.386 123.175 122.820 -0.052 0.000 1.903 130 A HA 0.046 4.367 4.320 0.001 0.000 0.213 130 A C 2.450 179.973 177.584 -0.102 0.000 1.185 130 A CA 0.648 52.647 52.037 -0.064 0.000 0.628 130 A CB -0.486 18.490 19.000 -0.041 0.000 0.830 130 A HN 0.068 nan 8.150 nan 0.000 0.446 131 V N 0.833 120.668 119.914 -0.132 0.000 2.358 131 V HA -0.234 3.886 4.120 0.001 0.000 0.246 131 V C 2.444 178.419 176.094 -0.198 0.000 1.047 131 V CA 1.575 63.781 62.300 -0.158 0.000 1.035 131 V CB -0.687 31.037 31.823 -0.165 0.000 0.658 131 V HN 0.476 nan 8.190 nan 0.000 0.452 132 I N 0.371 120.753 120.570 -0.313 0.000 2.068 132 I HA -0.189 3.981 4.170 0.001 0.000 0.238 132 I C 0.327 176.348 176.117 -0.160 0.000 1.046 132 I CA 2.288 63.410 61.300 -0.296 0.000 1.306 132 I CB -2.736 35.005 38.000 -0.431 0.000 1.023 132 I HN 0.346 nan 8.210 nan 0.000 0.399 133 P HA -0.098 nan 4.420 nan 0.000 0.218 133 P C 2.099 179.357 177.300 -0.070 0.000 1.148 133 P CA 1.295 64.346 63.100 -0.082 0.000 0.822 133 P CB 0.010 31.670 31.700 -0.067 0.000 0.784 134 I N -1.723 118.800 120.570 -0.078 0.000 2.142 134 I HA -0.177 3.994 4.170 0.001 0.000 0.240 134 I C 1.335 177.420 176.117 -0.053 0.000 1.078 134 I CA 0.844 62.104 61.300 -0.066 0.000 1.343 134 I CB -0.522 37.432 38.000 -0.076 0.000 1.046 134 I HN -0.118 nan 8.210 nan 0.000 0.405 137 G N 0.000 108.784 108.800 -0.027 0.000 5.446 137 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 137 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925