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 3lnz_1_E DATA FIRST_RESID 27 DATA SEQUENCE LVRPKPLLLK LLKSVGAQKD TYTMKEVLFY LGQYIMTKRL YDEKQQHIVY DATA SEQUENCE CSNDLLGDLF GVPSFSVKEH RKIYTMIYRN LV 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.903 176.870 0.054 0.000 1.165 27 L CA 0.000 54.868 54.840 0.047 0.000 0.813 27 L CB 0.000 42.071 42.059 0.020 0.000 0.961 28 V N 2.423 122.381 119.914 0.074 0.000 2.914 28 V HA 0.611 4.735 4.120 0.007 0.000 0.314 28 V C -0.665 175.484 176.094 0.090 0.000 1.084 28 V CA -0.556 61.785 62.300 0.069 0.000 0.963 28 V CB 2.886 34.737 31.823 0.047 0.000 1.025 28 V HN 0.751 nan 8.190 nan 0.000 0.432 29 R N 4.654 125.194 120.500 0.066 0.000 2.358 29 R HA 0.455 4.799 4.340 0.007 0.000 0.309 29 R C -2.814 173.520 176.300 0.057 0.000 1.026 29 R CA -1.796 54.348 56.100 0.074 0.000 0.909 29 R CB 1.900 32.223 30.300 0.039 0.000 1.153 29 R HN 0.429 nan 8.270 nan 0.000 0.515 30 P HA -0.075 nan 4.420 nan 0.000 0.265 30 P C -0.706 176.593 177.300 -0.002 0.000 1.187 30 P CA 0.343 63.448 63.100 0.009 0.000 0.766 30 P CB 0.601 32.307 31.700 0.010 0.000 0.820 31 K N 4.872 125.254 120.400 -0.029 0.000 2.149 31 K HA 0.085 4.409 4.320 0.007 0.000 0.245 31 K C -1.450 175.130 176.600 -0.034 0.000 1.024 31 K CA -1.155 55.116 56.287 -0.027 0.000 0.899 31 K CB -0.339 32.139 32.500 -0.036 0.000 1.038 31 K HN 0.299 nan 8.250 nan 0.000 0.496 32 P HA -0.148 nan 4.420 nan 0.000 0.220 32 P C 0.906 178.180 177.300 -0.043 0.000 1.148 32 P CA 0.696 63.779 63.100 -0.027 0.000 0.803 32 P CB 0.213 31.902 31.700 -0.018 0.000 0.782 33 L N -0.751 120.440 121.223 -0.053 0.000 2.044 33 L HA -0.075 4.268 4.340 0.007 0.000 0.205 33 L C 2.064 178.874 176.870 -0.101 0.000 1.075 33 L CA 1.699 56.499 54.840 -0.066 0.000 0.747 33 L CB -1.541 40.481 42.059 -0.062 0.000 0.903 33 L HN -0.123 nan 8.230 nan 0.000 0.435 34 L N -0.996 120.158 121.223 -0.115 0.000 2.046 34 L HA -0.149 4.195 4.340 0.007 0.000 0.208 34 L C 2.318 179.094 176.870 -0.157 0.000 1.077 34 L CA 1.680 56.428 54.840 -0.154 0.000 0.747 34 L CB -0.895 41.068 42.059 -0.159 0.000 0.896 34 L HN 0.344 nan 8.230 nan 0.000 0.432 35 L N 0.018 121.177 121.223 -0.106 0.000 2.012 35 L HA -0.255 4.089 4.340 0.007 0.000 0.210 35 L C 2.641 179.452 176.870 -0.100 0.000 1.073 35 L CA 2.115 56.903 54.840 -0.087 0.000 0.748 35 L CB -0.812 41.237 42.059 -0.015 0.000 0.891 35 L HN 0.377 nan 8.230 nan 0.000 0.431 36 K N -0.678 119.674 120.400 -0.079 0.000 2.059 36 K HA -0.271 4.053 4.320 0.007 0.000 0.212 36 K C 2.251 178.796 176.600 -0.091 0.000 1.050 36 K CA 2.283 58.532 56.287 -0.065 0.000 0.927 36 K CB -0.465 32.008 32.500 -0.044 0.000 0.714 36 K HN 0.404 nan 8.250 nan 0.000 0.447 37 L N 1.201 122.322 121.223 -0.170 0.000 1.971 37 L HA -0.236 4.108 4.340 0.007 0.000 0.215 37 L C 2.219 178.942 176.870 -0.245 0.000 1.072 37 L CA 1.504 56.149 54.840 -0.326 0.000 0.758 37 L CB -0.255 41.492 42.059 -0.520 0.000 0.889 37 L HN 0.242 nan 8.230 nan 0.000 0.433 38 L N -0.526 120.545 121.223 -0.252 0.000 2.046 38 L HA -0.227 4.117 4.340 0.007 0.000 0.208 38 L C 2.658 179.321 176.870 -0.346 0.000 1.077 38 L CA 1.404 56.059 54.840 -0.307 0.000 0.747 38 L CB -0.738 41.043 42.059 -0.462 0.000 0.896 38 L HN 0.230 nan 8.230 nan 0.000 0.432 39 K N 0.190 120.454 120.400 -0.225 0.000 2.209 39 K HA -0.131 4.193 4.320 0.007 0.000 0.204 39 K C 2.304 178.868 176.600 -0.060 0.000 1.048 39 K CA 1.590 57.787 56.287 -0.150 0.000 0.940 39 K CB -0.188 32.267 32.500 -0.074 0.000 0.729 39 K HN 0.416 nan 8.250 nan 0.000 0.451 40 S N 0.569 116.272 115.700 0.006 0.000 2.474 40 S HA -0.062 4.412 4.470 0.007 0.000 0.235 40 S C 1.548 176.228 174.600 0.135 0.000 0.997 40 S CA 0.907 59.167 58.200 0.100 0.000 0.949 40 S CB -0.237 63.084 63.200 0.202 0.000 0.766 40 S HN 0.131 nan 8.310 nan 0.000 0.517 41 V N -3.421 116.579 119.914 0.143 0.000 3.070 41 V HA 0.816 4.940 4.120 0.007 0.000 0.345 41 V C 1.105 177.338 176.094 0.232 0.000 1.403 41 V CA -0.165 62.256 62.300 0.200 0.000 1.155 41 V CB -0.598 31.409 31.823 0.308 0.000 1.140 41 V HN 0.618 nan 8.190 nan 0.000 0.505 42 G N -0.178 108.656 108.800 0.056 0.000 2.211 42 G HA2 0.031 3.995 3.960 0.007 0.000 0.201 42 G HA3 0.031 3.995 3.960 0.007 0.000 0.201 42 G C 0.528 175.377 174.900 -0.086 0.000 0.997 42 G CA 0.002 45.145 45.100 0.071 0.000 0.652 42 G HN 1.602 nan 8.290 nan 0.000 0.500 43 A N -0.262 122.172 122.820 -0.642 0.000 2.555 43 A HA 0.564 4.888 4.320 0.007 0.000 0.233 43 A C 0.905 178.425 177.584 -0.108 0.000 1.060 43 A CA 1.812 53.488 52.037 -0.601 0.000 0.759 43 A CB 0.440 18.930 19.000 -0.850 0.000 0.995 43 A HN 0.619 nan 8.150 nan 0.000 0.506 44 Q N -0.404 119.427 119.800 0.052 0.000 2.113 44 Q HA 0.194 4.537 4.340 0.007 0.000 0.225 44 Q C -0.173 175.833 176.000 0.011 0.000 0.786 44 Q CA 0.330 56.154 55.803 0.035 0.000 0.989 44 Q CB 0.498 29.261 28.738 0.042 0.000 1.174 44 Q HN 0.779 nan 8.270 nan 0.000 0.470 45 K N -0.714 119.682 120.400 -0.007 0.000 2.306 45 K HA 0.303 4.627 4.320 0.007 0.000 0.236 45 K C -0.389 176.109 176.600 -0.171 0.000 1.013 45 K CA -0.672 55.494 56.287 -0.201 0.000 0.857 45 K CB 1.188 33.367 32.500 -0.535 0.000 1.214 45 K HN -0.177 nan 8.250 nan 0.000 0.449 46 D N 0.220 120.507 120.400 -0.188 0.000 2.327 46 D HA -0.024 4.620 4.640 0.007 0.000 0.205 46 D C 0.252 176.485 176.300 -0.111 0.000 0.989 46 D CA 0.934 54.892 54.000 -0.070 0.000 0.873 46 D CB 0.524 41.295 40.800 -0.048 0.000 0.955 46 D HN 0.641 nan 8.370 nan 0.000 0.515 47 T N -2.479 111.861 114.554 -0.358 0.000 2.916 47 T HA 0.680 5.034 4.350 0.007 0.000 0.292 47 T C -0.927 173.437 174.700 -0.560 0.000 1.055 47 T CA -0.762 61.181 62.100 -0.262 0.000 1.009 47 T CB 2.122 70.924 68.868 -0.110 0.000 1.118 47 T HN -0.121 nan 8.240 nan 0.000 0.497 48 Y N -0.506 119.808 120.300 0.024 0.000 2.609 48 Y HA 0.569 5.123 4.550 0.007 0.000 0.336 48 Y C 0.636 176.561 175.900 0.043 0.000 1.129 48 Y CA -1.085 57.043 58.100 0.046 0.000 1.040 48 Y CB 1.938 40.429 38.460 0.053 0.000 1.310 48 Y HN 1.040 nan 8.280 nan 0.000 0.460 49 T N -1.898 112.795 114.554 0.231 0.000 2.874 49 T HA 0.243 4.597 4.350 0.007 0.000 0.281 49 T C 0.972 175.756 174.700 0.140 0.000 0.994 49 T CA -0.667 61.525 62.100 0.153 0.000 1.015 49 T CB 1.004 69.952 68.868 0.134 0.000 1.028 49 T HN 0.781 nan 8.240 nan 0.000 0.523 50 M N 1.108 120.756 119.600 0.079 0.000 2.108 50 M HA -0.005 4.479 4.480 0.007 0.000 0.261 50 M C 2.100 178.403 176.300 0.005 0.000 1.066 50 M CA 1.876 57.194 55.300 0.028 0.000 1.107 50 M CB -0.885 31.740 32.600 0.041 0.000 1.356 50 M HN 0.763 nan 8.290 nan 0.000 0.406 51 K N -0.259 120.152 120.400 0.018 0.000 2.063 51 K HA -0.186 4.138 4.320 0.007 0.000 0.208 51 K C 1.967 178.578 176.600 0.020 0.000 1.048 51 K CA 1.977 58.216 56.287 -0.080 0.000 0.928 51 K CB -0.232 32.274 32.500 0.010 0.000 0.713 51 K HN 0.536 nan 8.250 nan 0.000 0.442 52 E N 0.103 120.450 120.200 0.244 0.000 2.072 52 E HA -0.160 4.193 4.350 0.007 0.000 0.191 52 E C 2.011 178.747 176.600 0.227 0.000 0.985 52 E CA 1.163 57.796 56.400 0.388 0.000 0.801 52 E CB 0.014 29.971 29.700 0.429 0.000 0.750 52 E HN 0.027 nan 8.360 nan 0.000 0.452 53 V N 1.535 121.490 119.914 0.069 0.000 2.282 53 V HA -0.290 3.834 4.120 0.007 0.000 0.249 53 V C 2.329 178.391 176.094 -0.053 0.000 1.057 53 V CA 1.648 63.900 62.300 -0.081 0.000 1.032 53 V CB -0.440 31.306 31.823 -0.129 0.000 0.645 53 V HN 0.273 nan 8.190 nan 0.000 0.447 54 L N -1.806 119.350 121.223 -0.113 0.000 2.141 54 L HA -0.134 4.210 4.340 0.007 0.000 0.209 54 L C 2.342 179.135 176.870 -0.128 0.000 1.094 54 L CA 1.376 56.102 54.840 -0.190 0.000 0.763 54 L CB -0.470 41.407 42.059 -0.304 0.000 0.908 54 L HN 0.232 nan 8.230 nan 0.000 0.437 55 F N -1.216 118.720 119.950 -0.023 0.000 2.084 55 F HA -0.224 4.306 4.527 0.005 0.000 0.296 55 F C 2.371 178.136 175.800 -0.057 0.000 1.111 55 F CA 1.363 59.327 58.000 -0.061 0.000 1.224 55 F CB -0.911 38.022 39.000 -0.111 0.000 0.991 55 F HN -0.075 nan 8.300 nan 0.000 0.471 56 Y N -0.391 120.015 120.300 0.178 0.000 2.224 56 Y HA -0.216 4.338 4.550 0.007 0.000 0.289 56 Y C 2.327 178.275 175.900 0.079 0.000 1.146 56 Y CA 1.168 59.319 58.100 0.085 0.000 1.182 56 Y CB -0.906 37.543 38.460 -0.018 0.000 0.983 56 Y HN 0.010 nan 8.280 nan 0.000 0.524 57 L N -0.251 121.077 121.223 0.176 0.000 2.046 57 L HA -0.084 4.260 4.340 0.007 0.000 0.208 57 L C 2.413 179.398 176.870 0.192 0.000 1.077 57 L CA 2.262 57.178 54.840 0.127 0.000 0.747 57 L CB -1.242 40.829 42.059 0.020 0.000 0.896 57 L HN 0.184 nan 8.230 nan 0.000 0.432 58 G N -1.463 107.419 108.800 0.137 0.000 2.422 58 G HA2 -0.333 3.631 3.960 0.007 0.000 0.218 58 G HA3 -0.333 3.631 3.960 0.007 0.000 0.218 58 G C 1.522 176.517 174.900 0.158 0.000 1.146 58 G CA 0.760 45.936 45.100 0.126 0.000 0.769 58 G HN 0.554 nan 8.290 nan 0.000 0.547 59 Q N -1.109 118.797 119.800 0.177 0.000 2.119 59 Q HA -0.130 4.214 4.340 0.007 0.000 0.201 59 Q C 2.136 178.261 176.000 0.208 0.000 0.972 59 Q CA 1.120 57.019 55.803 0.160 0.000 0.847 59 Q CB -0.289 28.530 28.738 0.134 0.000 0.903 59 Q HN 0.611 nan 8.270 nan 0.000 0.433 60 Y N 0.624 121.006 120.300 0.136 0.000 2.133 60 Y HA -0.189 4.364 4.550 0.006 0.000 0.287 60 Y C 1.825 177.790 175.900 0.110 0.000 1.134 60 Y CA 1.802 59.975 58.100 0.122 0.000 1.133 60 Y CB -0.230 38.298 38.460 0.114 0.000 0.987 60 Y HN 0.081 nan 8.280 nan 0.000 0.502 61 I N -0.006 120.745 120.570 0.302 0.000 2.194 61 I HA -0.424 3.750 4.170 0.007 0.000 0.246 61 I C 2.490 178.691 176.117 0.140 0.000 1.093 61 I CA 1.996 63.412 61.300 0.192 0.000 1.355 61 I CB -0.383 37.752 38.000 0.225 0.000 1.046 61 I HN 0.381 nan 8.210 nan 0.000 0.413 62 M N -0.493 119.216 119.600 0.181 0.000 2.099 62 M HA -0.165 4.319 4.480 0.007 0.000 0.262 62 M C 2.356 178.724 176.300 0.113 0.000 1.067 62 M CA 1.885 57.336 55.300 0.252 0.000 1.124 62 M CB -0.503 32.196 32.600 0.165 0.000 1.353 62 M HN 0.199 nan 8.290 nan 0.000 0.410 63 T N 0.549 115.118 114.554 0.026 0.000 2.788 63 T HA -0.111 4.243 4.350 0.007 0.000 0.268 63 T C 1.614 176.246 174.700 -0.113 0.000 1.044 63 T CA 1.088 63.169 62.100 -0.032 0.000 1.139 63 T CB -0.136 68.718 68.868 -0.025 0.000 0.867 63 T HN 0.348 nan 8.240 nan 0.000 0.454 64 K N 0.531 120.802 120.400 -0.215 0.000 2.444 64 K HA 0.179 4.503 4.320 0.007 0.000 0.193 64 K C 0.198 176.689 176.600 -0.181 0.000 1.024 64 K CA -0.054 56.078 56.287 -0.258 0.000 1.077 64 K CB 0.242 32.454 32.500 -0.479 0.000 0.833 64 K HN 0.237 nan 8.250 nan 0.000 0.517 65 R N 0.701 121.097 120.500 -0.173 0.000 3.333 65 R HA -0.171 4.173 4.340 0.007 0.000 0.256 65 R C 0.599 176.696 176.300 -0.338 0.000 1.010 65 R CA 0.143 56.041 56.100 -0.337 0.000 0.680 65 R CB -2.268 27.867 30.300 -0.275 0.000 1.102 65 R HN 0.251 nan 8.270 nan 0.000 0.440 66 L N -0.071 121.025 121.223 -0.213 0.000 2.446 66 L HA 0.022 4.366 4.340 0.007 0.000 0.219 66 L C 1.074 177.884 176.870 -0.099 0.000 1.116 66 L CA 0.172 54.955 54.840 -0.095 0.000 0.844 66 L CB -0.151 41.897 42.059 -0.018 0.000 0.970 66 L HN 0.273 nan 8.230 nan 0.000 0.457 67 Y N -0.528 119.727 120.300 -0.074 0.000 2.346 67 Y HA 0.320 4.874 4.550 0.006 0.000 0.330 67 Y C 0.104 175.972 175.900 -0.054 0.000 1.178 67 Y CA -1.988 56.029 58.100 -0.138 0.000 1.331 67 Y CB -0.220 38.171 38.460 -0.115 0.000 1.253 67 Y HN -0.062 nan 8.280 nan 0.000 0.529 68 D N 2.054 122.475 120.400 0.036 0.000 2.455 68 D HA -0.027 4.617 4.640 0.007 0.000 0.241 68 D C 0.908 177.303 176.300 0.158 0.000 1.138 68 D CA 0.120 54.196 54.000 0.126 0.000 0.877 68 D CB 0.970 41.793 40.800 0.038 0.000 1.187 68 D HN 0.794 nan 8.370 nan 0.000 0.451 69 E N 2.620 122.878 120.200 0.096 0.000 2.106 69 E HA -0.147 4.207 4.350 0.007 0.000 0.192 69 E C 1.097 177.753 176.600 0.094 0.000 0.984 69 E CA 1.547 58.015 56.400 0.113 0.000 0.806 69 E CB 0.260 29.982 29.700 0.037 0.000 0.750 69 E HN 0.470 nan 8.360 nan 0.000 0.458 70 K N -0.674 119.759 120.400 0.055 0.000 2.141 70 K HA 0.138 4.462 4.320 0.007 0.000 0.202 70 K C 0.454 177.060 176.600 0.011 0.000 1.045 70 K CA 0.376 56.682 56.287 0.031 0.000 0.971 70 K CB 0.318 32.831 32.500 0.021 0.000 0.795 70 K HN 0.014 nan 8.250 nan 0.000 0.459 71 Q N 1.676 121.456 119.800 -0.033 0.000 2.636 71 Q HA 0.139 4.483 4.340 0.007 0.000 0.233 71 Q C -0.115 175.753 176.000 -0.220 0.000 1.143 71 Q CA -0.175 55.557 55.803 -0.118 0.000 0.969 71 Q CB 1.311 29.935 28.738 -0.190 0.000 1.185 71 Q HN 0.207 nan 8.270 nan 0.000 0.546 72 Q N 0.016 119.773 119.800 -0.071 0.000 2.541 72 Q HA -0.152 4.192 4.340 0.007 0.000 0.215 72 Q C 0.869 176.820 176.000 -0.082 0.000 0.977 72 Q CA 0.859 56.635 55.803 -0.045 0.000 0.934 72 Q CB 0.012 28.719 28.738 -0.051 0.000 0.988 72 Q HN 0.704 nan 8.270 nan 0.000 0.521 73 H N -1.911 117.117 119.070 -0.069 0.000 2.551 73 H HA 0.150 4.707 4.556 0.002 0.000 0.266 73 H C 0.453 175.668 175.328 -0.188 0.000 0.964 73 H CA -0.274 55.719 56.048 -0.093 0.000 1.180 73 H CB 0.240 29.974 29.762 -0.045 0.000 1.408 73 H HN -0.033 nan 8.280 nan 0.000 0.563 74 I N 2.599 122.808 120.570 -0.602 0.000 2.441 74 I HA 0.117 4.291 4.170 0.007 0.000 0.287 74 I C -0.240 175.444 176.117 -0.721 0.000 1.049 74 I CA -0.611 60.308 61.300 -0.635 0.000 1.381 74 I CB 1.307 38.894 38.000 -0.688 0.000 1.409 74 I HN 0.075 nan 8.210 nan 0.000 0.523 75 V N 8.132 127.496 119.914 -0.918 0.000 2.409 75 V HA 0.320 4.444 4.120 0.007 0.000 0.291 75 V C -0.617 174.954 176.094 -0.872 0.000 1.020 75 V CA -0.778 60.976 62.300 -0.910 0.000 0.848 75 V CB 1.303 32.395 31.823 -1.218 0.000 0.990 75 V HN 0.405 nan 8.190 nan 0.000 0.430 76 Y N 3.292 123.436 120.300 -0.260 0.000 2.327 76 Y HA 0.410 4.963 4.550 0.005 0.000 0.336 76 Y C 1.093 176.938 175.900 -0.091 0.000 1.035 76 Y CA -0.668 57.337 58.100 -0.158 0.000 1.165 76 Y CB 1.049 39.438 38.460 -0.119 0.000 1.181 76 Y HN 0.817 nan 8.280 nan 0.000 0.494 77 C N -1.431 117.934 119.300 0.107 0.000 3.486 77 C HA 0.367 4.831 4.460 0.007 0.000 0.264 77 C C 0.281 175.352 174.990 0.135 0.000 1.756 77 C CA -0.960 58.137 59.018 0.132 0.000 1.764 77 C CB -1.346 26.501 27.740 0.178 0.000 3.238 77 C HN 0.725 nan 8.230 nan 0.000 0.524 78 S N 3.171 118.940 115.700 0.115 0.000 2.573 78 S HA 0.127 4.601 4.470 0.007 0.000 0.297 78 S C 0.614 175.258 174.600 0.074 0.000 1.280 78 S CA 0.774 59.026 58.200 0.087 0.000 1.061 78 S CB -0.078 63.159 63.200 0.061 0.000 0.812 78 S HN 0.752 nan 8.310 nan 0.000 0.500 79 N N 2.197 120.938 118.700 0.069 0.000 2.725 79 N HA -0.170 4.574 4.740 0.007 0.000 0.251 79 N C -0.910 174.643 175.510 0.071 0.000 1.031 79 N CA 1.096 54.180 53.050 0.057 0.000 0.720 79 N CB -0.796 37.713 38.487 0.036 0.000 0.930 79 N HN 0.734 nan 8.380 nan 0.000 0.543 80 D N -0.658 119.801 120.400 0.099 0.000 2.736 80 D HA 0.169 4.813 4.640 0.007 0.000 0.223 80 D C 1.037 177.422 176.300 0.142 0.000 1.231 80 D CA -0.678 53.402 54.000 0.132 0.000 0.818 80 D CB 1.016 41.912 40.800 0.161 0.000 1.587 80 D HN -0.170 nan 8.370 nan 0.000 0.463 81 L N 2.454 123.764 121.223 0.145 0.000 2.137 81 L HA -0.189 4.155 4.340 0.007 0.000 0.213 81 L C 2.397 179.322 176.870 0.092 0.000 1.085 81 L CA 1.313 56.206 54.840 0.089 0.000 0.760 81 L CB -0.799 41.289 42.059 0.049 0.000 0.893 81 L HN 0.540 nan 8.230 nan 0.000 0.434 82 L N -0.371 120.956 121.223 0.174 0.000 2.017 82 L HA -0.095 4.249 4.340 0.007 0.000 0.208 82 L C 2.365 179.430 176.870 0.324 0.000 1.073 82 L CA 2.182 57.169 54.840 0.245 0.000 0.745 82 L CB -1.269 41.000 42.059 0.350 0.000 0.894 82 L HN 0.252 nan 8.230 nan 0.000 0.432 83 G N -1.571 107.383 108.800 0.256 0.000 2.443 83 G HA2 -0.220 3.744 3.960 0.007 0.000 0.219 83 G HA3 -0.220 3.744 3.960 0.007 0.000 0.219 83 G C 1.212 176.213 174.900 0.168 0.000 1.131 83 G CA 0.705 45.946 45.100 0.235 0.000 0.775 83 G HN 0.421 nan 8.290 nan 0.000 0.547 84 D N 0.810 121.281 120.400 0.118 0.000 2.123 84 D HA -0.099 4.545 4.640 0.007 0.000 0.196 84 D C 2.575 178.895 176.300 0.035 0.000 0.992 84 D CA 0.621 54.660 54.000 0.064 0.000 0.833 84 D CB -0.216 40.608 40.800 0.039 0.000 0.954 84 D HN 0.323 nan 8.370 nan 0.000 0.455 85 L N -0.725 120.517 121.223 0.032 0.000 2.027 85 L HA -0.102 4.242 4.340 0.007 0.000 0.206 85 L C 2.355 179.114 176.870 -0.186 0.000 1.074 85 L CA 0.892 55.674 54.840 -0.095 0.000 0.745 85 L CB -0.362 41.600 42.059 -0.162 0.000 0.898 85 L HN -0.063 nan 8.230 nan 0.000 0.433 86 F N -0.293 119.632 119.950 -0.042 0.000 2.293 86 F HA 0.107 4.639 4.527 0.008 0.000 0.297 86 F C 1.952 177.744 175.800 -0.012 0.000 1.089 86 F CA 0.934 58.899 58.000 -0.059 0.000 1.377 86 F CB -0.352 38.611 39.000 -0.062 0.000 1.051 86 F HN 0.187 nan 8.300 nan 0.000 0.511 87 G N 0.754 109.652 108.800 0.164 0.000 2.153 87 G HA2 -0.204 3.760 3.960 0.007 0.000 0.252 87 G HA3 -0.204 3.760 3.960 0.007 0.000 0.252 87 G C -0.047 174.935 174.900 0.135 0.000 0.994 87 G CA 0.317 45.483 45.100 0.109 0.000 0.698 87 G HN 0.666 nan 8.290 nan 0.000 0.521 88 V N -4.381 115.651 119.914 0.196 0.000 3.078 88 V HA 0.878 5.002 4.120 0.007 0.000 0.311 88 V C -0.998 175.196 176.094 0.167 0.000 1.138 88 V CA -1.234 61.168 62.300 0.170 0.000 1.007 88 V CB 1.845 33.775 31.823 0.179 0.000 1.045 88 V HN -0.062 nan 8.190 nan 0.000 0.432 89 P HA 0.011 nan 4.420 nan 0.000 0.217 89 P C 0.516 177.890 177.300 0.123 0.000 1.150 89 P CA 1.726 64.898 63.100 0.119 0.000 0.832 89 P CB 0.119 31.878 31.700 0.100 0.000 0.787 90 S N -1.315 114.446 115.700 0.102 0.000 2.570 90 S HA 0.677 5.151 4.470 0.007 0.000 0.270 90 S C -0.929 173.693 174.600 0.036 0.000 1.149 90 S CA -0.903 57.288 58.200 -0.015 0.000 0.837 90 S CB 1.466 64.640 63.200 -0.043 0.000 1.124 90 S HN 0.118 nan 8.310 nan 0.000 0.465 91 F N -1.039 118.780 119.950 -0.219 0.000 2.664 91 F HA 0.888 5.420 4.527 0.008 0.000 0.317 91 F C -0.497 175.206 175.800 -0.162 0.000 1.108 91 F CA -0.923 56.965 58.000 -0.186 0.000 0.957 91 F CB 1.319 40.134 39.000 -0.308 0.000 1.365 91 F HN 0.711 nan 8.300 nan 0.000 0.475 92 S N 0.390 116.159 115.700 0.114 0.000 2.475 92 S HA 0.479 4.953 4.470 0.007 0.000 0.298 92 S C 0.490 175.247 174.600 0.261 0.000 1.119 92 S CA -0.577 57.699 58.200 0.126 0.000 1.085 92 S CB 1.549 64.888 63.200 0.233 0.000 1.028 92 S HN 0.665 nan 8.310 nan 0.000 0.489 93 V N 6.010 126.036 119.914 0.187 0.000 2.720 93 V HA -0.124 4.000 4.120 0.007 0.000 0.256 93 V C 2.138 178.398 176.094 0.278 0.000 1.082 93 V CA 1.656 64.092 62.300 0.226 0.000 1.101 93 V CB -0.679 31.222 31.823 0.131 0.000 0.693 93 V HN 0.819 nan 8.190 nan 0.000 0.479 94 K N 0.217 120.737 120.400 0.201 0.000 2.365 94 K HA -0.047 4.277 4.320 0.007 0.000 0.199 94 K C 0.807 177.522 176.600 0.192 0.000 1.045 94 K CA 0.467 56.839 56.287 0.143 0.000 0.962 94 K CB -0.052 32.397 32.500 -0.086 0.000 0.759 94 K HN 0.558 nan 8.250 nan 0.000 0.469 95 E N 1.362 121.707 120.200 0.241 0.000 2.467 95 E HA -0.005 4.349 4.350 0.007 0.000 0.321 95 E C 0.328 177.106 176.600 0.296 0.000 1.388 95 E CA -0.121 56.410 56.400 0.219 0.000 1.508 95 E CB -0.130 29.693 29.700 0.204 0.000 1.250 95 E HN 0.385 nan 8.360 nan 0.000 0.500 96 H N 0.695 119.839 119.070 0.124 0.000 2.319 96 H HA -0.193 4.366 4.556 0.005 0.000 0.297 96 H C 2.357 177.836 175.328 0.253 0.000 1.097 96 H CA 1.164 57.324 56.048 0.186 0.000 1.285 96 H CB 0.215 30.098 29.762 0.203 0.000 1.368 96 H HN 0.239 nan 8.280 nan 0.000 0.495 97 R N 1.625 122.310 120.500 0.307 0.000 2.083 97 R HA -0.145 4.199 4.340 0.007 0.000 0.237 97 R C 2.388 178.802 176.300 0.189 0.000 1.137 97 R CA 1.705 57.941 56.100 0.227 0.000 0.951 97 R CB -0.074 30.304 30.300 0.131 0.000 0.851 97 R HN 0.163 nan 8.270 nan 0.000 0.434 98 K N 0.344 120.838 120.400 0.156 0.000 2.103 98 K HA -0.145 4.179 4.320 0.007 0.000 0.207 98 K C 1.972 178.626 176.600 0.089 0.000 1.048 98 K CA 1.675 58.035 56.287 0.121 0.000 0.930 98 K CB -0.072 32.513 32.500 0.142 0.000 0.716 98 K HN 0.280 nan 8.250 nan 0.000 0.444 99 I N -0.164 120.458 120.570 0.087 0.000 2.286 99 I HA -0.247 3.927 4.170 0.007 0.000 0.245 99 I C 1.808 177.826 176.117 -0.166 0.000 1.104 99 I CA 1.094 62.374 61.300 -0.032 0.000 1.397 99 I CB -0.258 37.672 38.000 -0.116 0.000 1.072 99 I HN 0.151 nan 8.210 nan 0.000 0.417 100 Y N 1.042 121.352 120.300 0.018 0.000 2.242 100 Y HA -0.234 4.319 4.550 0.006 0.000 0.291 100 Y C 2.862 178.824 175.900 0.104 0.000 1.137 100 Y CA 1.710 59.844 58.100 0.056 0.000 1.181 100 Y CB -0.830 37.727 38.460 0.162 0.000 0.989 100 Y HN 0.114 nan 8.280 nan 0.000 0.527 101 T N 0.691 115.365 114.554 0.200 0.000 2.635 101 T HA -0.315 4.038 4.350 0.007 0.000 0.267 101 T C 2.038 176.708 174.700 -0.051 0.000 1.040 101 T CA 1.662 63.819 62.100 0.095 0.000 1.156 101 T CB -0.416 68.481 68.868 0.048 0.000 0.863 101 T HN 0.281 nan 8.240 nan 0.000 0.430 102 M N 0.980 120.433 119.600 -0.245 0.000 2.082 102 M HA -0.092 4.392 4.480 0.007 0.000 0.258 102 M C 2.107 178.206 176.300 -0.336 0.000 1.069 102 M CA 1.759 56.767 55.300 -0.485 0.000 1.102 102 M CB -0.898 30.999 32.600 -1.171 0.000 1.336 102 M HN 0.306 nan 8.290 nan 0.000 0.404 103 I N -1.190 119.210 120.570 -0.284 0.000 2.163 103 I HA -0.331 3.843 4.170 0.007 0.000 0.240 103 I C 2.196 178.170 176.117 -0.238 0.000 1.081 103 I CA 1.336 62.461 61.300 -0.291 0.000 1.353 103 I CB -0.812 36.975 38.000 -0.354 0.000 1.054 103 I HN 0.187 nan 8.210 nan 0.000 0.407 104 Y N 0.948 121.218 120.300 -0.050 0.000 2.207 104 Y HA -0.224 4.330 4.550 0.006 0.000 0.287 104 Y C 2.699 178.570 175.900 -0.048 0.000 1.156 104 Y CA 1.298 59.383 58.100 -0.024 0.000 1.182 104 Y CB -0.222 38.240 38.460 0.004 0.000 0.979 104 Y HN 0.018 nan 8.280 nan 0.000 0.521 105 R N -0.111 120.424 120.500 0.058 0.000 2.189 105 R HA -0.062 4.282 4.340 0.007 0.000 0.218 105 R C 0.618 176.894 176.300 -0.040 0.000 1.074 105 R CA 0.839 56.938 56.100 -0.002 0.000 0.991 105 R CB -0.107 30.167 30.300 -0.044 0.000 0.883 105 R HN 0.343 nan 8.270 nan 0.000 0.457 106 N N 0.502 119.154 118.700 -0.080 0.000 2.376 106 N HA 0.135 4.879 4.740 0.007 0.000 0.249 106 N C -0.837 174.629 175.510 -0.073 0.000 1.140 106 N CA 0.215 53.208 53.050 -0.094 0.000 0.870 106 N CB 0.738 39.139 38.487 -0.143 0.000 1.124 106 N HN 0.071 nan 8.380 nan 0.000 0.505 107 L N 0.600 121.801 121.223 -0.037 0.000 2.365 107 L HA 0.483 4.827 4.340 0.007 0.000 0.273 107 L C 0.462 177.339 176.870 0.012 0.000 1.000 107 L CA -0.871 53.961 54.840 -0.014 0.000 0.819 107 L CB 2.230 44.285 42.059 -0.007 0.000 1.284 107 L HN -0.264 nan 8.230 nan 0.000 0.418 108 V N 0.000 119.922 119.914 0.013 0.000 2.409 108 V HA 0.000 4.124 4.120 0.007 0.000 0.244 108 V CA 0.000 62.309 62.300 0.015 0.000 1.235 108 V CB 0.000 31.830 31.823 0.012 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556