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 3iux_1_A DATA FIRST_RESID 27 DATA SEQUENCE LVRPKPLLLK LLKSVGAQKD TYTMKEVLFY LGQYIMTKRL YDEKQQHIVY DATA SEQUENCE CSNDLLGDLF GVPSFSVKEH RKIYTMIYRN LVV 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 0.000 176.928 176.870 0.096 0.000 1.165 27 L CA 0.000 54.884 54.840 0.073 0.000 0.813 27 L CB 0.000 42.087 42.059 0.047 0.000 0.961 28 V N -1.179 118.815 119.914 0.132 0.000 2.960 28 V HA 0.741 4.875 4.120 0.023 0.000 0.315 28 V C -0.775 175.416 176.094 0.162 0.000 1.087 28 V CA -0.814 61.571 62.300 0.141 0.000 0.982 28 V CB 2.165 34.078 31.823 0.151 0.000 1.039 28 V HN 0.774 nan 8.190 nan 0.000 0.437 29 R N 2.499 123.079 120.500 0.134 0.000 2.388 29 R HA 0.508 4.862 4.340 0.023 0.000 0.314 29 R C -2.859 173.507 176.300 0.109 0.000 0.959 29 R CA -1.725 54.456 56.100 0.135 0.000 0.851 29 R CB 1.967 32.322 30.300 0.093 0.000 1.168 29 R HN 0.550 nan 8.270 nan 0.000 0.472 30 P HA 0.004 nan 4.420 nan 0.000 0.268 30 P C -0.464 176.857 177.300 0.034 0.000 1.204 30 P CA -0.021 63.099 63.100 0.034 0.000 0.768 30 P CB 0.701 32.378 31.700 -0.038 0.000 0.842 31 K N 4.674 125.087 120.400 0.021 0.000 2.132 31 K HA 0.085 4.419 4.320 0.023 0.000 0.240 31 K C -1.497 175.104 176.600 0.001 0.000 1.036 31 K CA -1.133 55.165 56.287 0.019 0.000 0.888 31 K CB -0.634 31.880 32.500 0.023 0.000 1.071 31 K HN 0.269 nan 8.250 nan 0.000 0.502 32 P HA -0.166 nan 4.420 nan 0.000 0.215 32 P C 1.071 178.355 177.300 -0.027 0.000 1.157 32 P CA 1.411 64.507 63.100 -0.006 0.000 0.874 32 P CB 0.133 31.833 31.700 -0.001 0.000 0.790 33 L N -1.827 119.375 121.223 -0.034 0.000 2.056 33 L HA -0.135 4.219 4.340 0.023 0.000 0.207 33 L C 2.376 179.182 176.870 -0.107 0.000 1.078 33 L CA 0.891 55.695 54.840 -0.061 0.000 0.749 33 L CB -0.977 41.050 42.059 -0.053 0.000 0.901 33 L HN 0.001 nan 8.230 nan 0.000 0.433 34 L N -0.147 121.015 121.223 -0.102 0.000 2.093 34 L HA -0.183 4.170 4.340 0.023 0.000 0.208 34 L C 2.285 179.058 176.870 -0.162 0.000 1.085 34 L CA 1.457 56.203 54.840 -0.156 0.000 0.755 34 L CB -0.475 41.514 42.059 -0.117 0.000 0.904 34 L HN 0.098 nan 8.230 nan 0.000 0.435 35 L N -0.027 121.136 121.223 -0.099 0.000 2.012 35 L HA -0.242 4.112 4.340 0.023 0.000 0.210 35 L C 2.613 179.434 176.870 -0.082 0.000 1.073 35 L CA 2.147 56.944 54.840 -0.072 0.000 0.748 35 L CB -0.790 41.268 42.059 -0.003 0.000 0.891 35 L HN 0.391 nan 8.230 nan 0.000 0.431 36 K N -0.637 119.717 120.400 -0.077 0.000 2.032 36 K HA -0.240 4.094 4.320 0.023 0.000 0.209 36 K C 2.263 178.797 176.600 -0.110 0.000 1.048 36 K CA 2.078 58.323 56.287 -0.071 0.000 0.927 36 K CB -0.390 32.076 32.500 -0.057 0.000 0.712 36 K HN 0.438 nan 8.250 nan 0.000 0.441 37 L N 1.155 122.261 121.223 -0.195 0.000 2.017 37 L HA -0.193 4.161 4.340 0.023 0.000 0.208 37 L C 2.191 178.914 176.870 -0.245 0.000 1.073 37 L CA 1.239 55.882 54.840 -0.328 0.000 0.745 37 L CB -0.179 41.547 42.059 -0.555 0.000 0.894 37 L HN 0.254 nan 8.230 nan 0.000 0.432 38 L N -0.366 120.712 121.223 -0.241 0.000 2.046 38 L HA -0.244 4.110 4.340 0.023 0.000 0.208 38 L C 2.611 179.358 176.870 -0.205 0.000 1.077 38 L CA 1.510 56.199 54.840 -0.252 0.000 0.747 38 L CB -0.586 41.232 42.059 -0.402 0.000 0.896 38 L HN 0.230 nan 8.230 nan 0.000 0.432 39 K N -0.065 120.262 120.400 -0.122 0.000 2.211 39 K HA -0.114 4.220 4.320 0.023 0.000 0.203 39 K C 2.274 178.846 176.600 -0.045 0.000 1.050 39 K CA 1.458 57.702 56.287 -0.071 0.000 0.945 39 K CB -0.151 32.333 32.500 -0.026 0.000 0.732 39 K HN 0.370 nan 8.250 nan 0.000 0.451 40 S N 0.342 116.030 115.700 -0.020 0.000 2.474 40 S HA -0.058 4.426 4.470 0.023 0.000 0.235 40 S C 1.851 176.487 174.600 0.060 0.000 0.997 40 S CA 0.674 58.898 58.200 0.040 0.000 0.949 40 S CB -0.159 63.105 63.200 0.107 0.000 0.766 40 S HN 0.014 nan 8.310 nan 0.000 0.517 41 V N 0.803 120.740 119.914 0.038 0.000 3.406 41 V HA 0.381 4.515 4.120 0.023 0.000 0.263 41 V C 1.978 178.082 176.094 0.017 0.000 1.172 41 V CA 0.828 63.164 62.300 0.060 0.000 1.140 41 V CB -0.562 31.324 31.823 0.106 0.000 0.784 41 V HN 0.779 nan 8.190 nan 0.000 0.467 42 G N -0.485 108.289 108.800 -0.044 0.000 2.296 42 G HA2 -0.044 3.930 3.960 0.023 0.000 0.188 42 G HA3 -0.044 3.930 3.960 0.023 0.000 0.188 42 G C 0.374 175.230 174.900 -0.073 0.000 1.000 42 G CA -0.048 45.037 45.100 -0.025 0.000 0.672 42 G HN 0.844 nan 8.290 nan 0.000 0.483 43 A N 0.151 122.838 122.820 -0.222 0.000 2.483 43 A HA 0.615 4.949 4.320 0.023 0.000 0.238 43 A C 1.038 178.596 177.584 -0.043 0.000 1.070 43 A CA 1.258 53.180 52.037 -0.191 0.000 0.770 43 A CB 0.285 19.070 19.000 -0.359 0.000 1.008 43 A HN 0.429 nan 8.150 nan 0.000 0.497 44 Q N -0.082 119.713 119.800 -0.008 0.000 2.211 44 Q HA 0.054 4.408 4.340 0.023 0.000 0.242 44 Q C 0.218 176.215 176.000 -0.004 0.000 0.825 44 Q CA 0.034 55.837 55.803 -0.001 0.000 0.951 44 Q CB 0.395 29.129 28.738 -0.008 0.000 1.130 44 Q HN 0.881 nan 8.270 nan 0.000 0.496 45 K N 0.231 120.602 120.400 -0.049 0.000 2.098 45 K HA 0.224 4.558 4.320 0.023 0.000 0.244 45 K C -0.373 176.175 176.600 -0.087 0.000 1.014 45 K CA -0.361 55.842 56.287 -0.140 0.000 0.917 45 K CB 0.961 33.282 32.500 -0.299 0.000 1.072 45 K HN -0.304 nan 8.250 nan 0.000 0.477 46 D N 0.130 120.480 120.400 -0.084 0.000 2.407 46 D HA 0.016 4.670 4.640 0.023 0.000 0.208 46 D C -0.226 176.113 176.300 0.065 0.000 1.083 46 D CA 0.472 54.506 54.000 0.058 0.000 0.844 46 D CB 0.659 41.481 40.800 0.037 0.000 0.967 46 D HN 0.743 nan 8.370 nan 0.000 0.506 47 T N -2.032 112.426 114.554 -0.161 0.000 2.876 47 T HA 0.669 5.033 4.350 0.023 0.000 0.289 47 T C -0.866 173.644 174.700 -0.316 0.000 1.014 47 T CA -0.697 61.363 62.100 -0.067 0.000 0.986 47 T CB 1.952 70.794 68.868 -0.044 0.000 1.021 47 T HN -0.170 nan 8.240 nan 0.000 0.458 48 Y N 0.074 120.409 120.300 0.059 0.000 2.588 48 Y HA 0.583 5.146 4.550 0.021 0.000 0.343 48 Y C 0.868 176.810 175.900 0.069 0.000 1.065 48 Y CA -1.040 57.108 58.100 0.081 0.000 1.038 48 Y CB 2.049 40.575 38.460 0.108 0.000 1.297 48 Y HN 1.022 nan 8.280 nan 0.000 0.467 49 T N -1.364 113.324 114.554 0.222 0.000 2.828 49 T HA 0.132 4.496 4.350 0.023 0.000 0.290 49 T C 1.162 175.962 174.700 0.166 0.000 1.019 49 T CA -0.707 61.485 62.100 0.154 0.000 1.031 49 T CB 0.635 69.562 68.868 0.099 0.000 1.001 49 T HN 0.601 nan 8.240 nan 0.000 0.531 50 M N 0.386 120.061 119.600 0.124 0.000 2.159 50 M HA -0.035 4.459 4.480 0.023 0.000 0.263 50 M C 2.248 178.603 176.300 0.093 0.000 1.063 50 M CA 1.712 57.072 55.300 0.100 0.000 1.110 50 M CB -1.322 31.343 32.600 0.109 0.000 1.374 50 M HN 0.872 nan 8.290 nan 0.000 0.411 51 K N 0.449 120.903 120.400 0.090 0.000 2.063 51 K HA -0.187 4.147 4.320 0.023 0.000 0.208 51 K C 1.731 178.380 176.600 0.083 0.000 1.048 51 K CA 1.556 57.886 56.287 0.073 0.000 0.928 51 K CB 0.066 32.590 32.500 0.039 0.000 0.713 51 K HN 0.383 nan 8.250 nan 0.000 0.442 52 E N -0.121 120.145 120.200 0.110 0.000 2.072 52 E HA -0.150 4.214 4.350 0.023 0.000 0.191 52 E C 1.981 178.701 176.600 0.200 0.000 0.985 52 E CA 1.240 57.733 56.400 0.155 0.000 0.801 52 E CB 0.094 30.008 29.700 0.358 0.000 0.750 52 E HN 0.088 nan 8.360 nan 0.000 0.452 53 V N 1.648 121.645 119.914 0.139 0.000 2.295 53 V HA -0.255 3.879 4.120 0.023 0.000 0.246 53 V C 2.283 178.384 176.094 0.012 0.000 1.049 53 V CA 1.265 63.574 62.300 0.015 0.000 1.024 53 V CB -0.372 31.419 31.823 -0.052 0.000 0.648 53 V HN 0.329 nan 8.190 nan 0.000 0.447 54 L N -1.121 120.109 121.223 0.012 0.000 2.083 54 L HA -0.180 4.174 4.340 0.023 0.000 0.209 54 L C 2.342 179.216 176.870 0.006 0.000 1.083 54 L CA 2.197 57.024 54.840 -0.022 0.000 0.752 54 L CB -1.172 40.881 42.059 -0.010 0.000 0.899 54 L HN 0.423 nan 8.230 nan 0.000 0.433 55 F N -0.017 119.871 119.950 -0.105 0.000 2.075 55 F HA -0.273 4.267 4.527 0.022 0.000 0.297 55 F C 2.495 178.220 175.800 -0.124 0.000 1.113 55 F CA 1.575 59.474 58.000 -0.169 0.000 1.218 55 F CB -0.505 38.298 39.000 -0.327 0.000 0.984 55 F HN -0.011 nan 8.300 nan 0.000 0.472 56 Y N -0.265 120.051 120.300 0.027 0.000 2.293 56 Y HA -0.127 4.436 4.550 0.022 0.000 0.291 56 Y C 2.192 178.024 175.900 -0.114 0.000 1.137 56 Y CA 1.188 59.248 58.100 -0.067 0.000 1.202 56 Y CB -1.060 37.420 38.460 0.035 0.000 0.990 56 Y HN 0.176 nan 8.280 nan 0.000 0.537 57 L N -0.089 121.154 121.223 0.034 0.000 2.046 57 L HA -0.057 4.297 4.340 0.023 0.000 0.208 57 L C 2.373 179.253 176.870 0.017 0.000 1.077 57 L CA 2.220 57.050 54.840 -0.015 0.000 0.747 57 L CB -1.168 40.849 42.059 -0.070 0.000 0.896 57 L HN 0.177 nan 8.230 nan 0.000 0.432 58 G N -1.519 107.239 108.800 -0.070 0.000 2.408 58 G HA2 -0.322 3.651 3.960 0.023 0.000 0.217 58 G HA3 -0.322 3.651 3.960 0.023 0.000 0.217 58 G C 1.518 176.347 174.900 -0.120 0.000 1.150 58 G CA 0.782 45.830 45.100 -0.086 0.000 0.776 58 G HN 0.467 nan 8.290 nan 0.000 0.542 59 Q N -0.618 119.040 119.800 -0.237 0.000 2.172 59 Q HA -0.057 4.297 4.340 0.023 0.000 0.200 59 Q C 2.023 178.010 176.000 -0.021 0.000 0.964 59 Q CA 1.004 56.687 55.803 -0.200 0.000 0.855 59 Q CB -0.509 28.024 28.738 -0.341 0.000 0.918 59 Q HN 0.600 nan 8.270 nan 0.000 0.444 60 Y N -0.057 120.202 120.300 -0.069 0.000 2.145 60 Y HA -0.195 4.374 4.550 0.032 0.000 0.286 60 Y C 1.621 177.514 175.900 -0.012 0.000 1.145 60 Y CA 1.952 60.032 58.100 -0.034 0.000 1.148 60 Y CB -0.119 38.312 38.460 -0.048 0.000 0.981 60 Y HN 0.149 nan 8.280 nan 0.000 0.507 61 I N -0.657 119.988 120.570 0.125 0.000 2.252 61 I HA -0.304 3.880 4.170 0.023 0.000 0.245 61 I C 2.430 178.599 176.117 0.087 0.000 1.102 61 I CA 1.511 62.864 61.300 0.089 0.000 1.385 61 I CB -0.344 37.756 38.000 0.167 0.000 1.064 61 I HN 0.356 nan 8.210 nan 0.000 0.414 62 M N 0.613 120.251 119.600 0.062 0.000 2.065 62 M HA -0.199 4.295 4.480 0.023 0.000 0.259 62 M C 2.281 178.638 176.300 0.095 0.000 1.071 62 M CA 2.181 57.547 55.300 0.110 0.000 1.109 62 M CB -0.730 31.855 32.600 -0.025 0.000 1.313 62 M HN 0.051 nan 8.290 nan 0.000 0.408 63 T N -0.147 114.397 114.554 -0.016 0.000 2.788 63 T HA -0.151 4.213 4.350 0.023 0.000 0.268 63 T C 1.772 176.412 174.700 -0.101 0.000 1.044 63 T CA 1.633 63.705 62.100 -0.047 0.000 1.139 63 T CB -0.254 68.578 68.868 -0.060 0.000 0.867 63 T HN 0.410 nan 8.240 nan 0.000 0.454 64 K N 0.551 120.832 120.400 -0.198 0.000 2.487 64 K HA 0.120 4.454 4.320 0.023 0.000 0.192 64 K C 0.130 176.626 176.600 -0.173 0.000 1.027 64 K CA 0.013 56.152 56.287 -0.248 0.000 1.054 64 K CB 0.101 32.306 32.500 -0.492 0.000 0.824 64 K HN 0.118 nan 8.250 nan 0.000 0.510 65 R N 0.096 120.524 120.500 -0.119 0.000 3.336 65 R HA -0.171 4.183 4.340 0.023 0.000 0.260 65 R C 0.355 176.487 176.300 -0.280 0.000 1.032 65 R CA 0.258 56.203 56.100 -0.258 0.000 0.693 65 R CB -2.169 27.975 30.300 -0.259 0.000 1.134 65 R HN 0.268 nan 8.270 nan 0.000 0.433 66 L N -0.005 121.148 121.223 -0.117 0.000 2.554 66 L HA 0.021 4.375 4.340 0.023 0.000 0.226 66 L C 1.066 177.948 176.870 0.020 0.000 1.137 66 L CA 0.262 55.084 54.840 -0.031 0.000 0.863 66 L CB -0.260 41.810 42.059 0.018 0.000 0.985 66 L HN 0.284 nan 8.230 nan 0.000 0.451 67 Y N -1.466 118.821 120.300 -0.021 0.000 2.316 67 Y HA 0.431 4.994 4.550 0.022 0.000 0.324 67 Y C 0.062 175.980 175.900 0.029 0.000 1.267 67 Y CA -1.956 56.099 58.100 -0.074 0.000 1.311 67 Y CB 0.094 38.499 38.460 -0.091 0.000 1.267 67 Y HN -0.114 nan 8.280 nan 0.000 0.516 68 D N 1.518 121.978 120.400 0.101 0.000 2.389 68 D HA 0.022 4.676 4.640 0.023 0.000 0.247 68 D C 0.718 177.095 176.300 0.128 0.000 1.128 68 D CA -0.054 54.041 54.000 0.157 0.000 0.884 68 D CB 0.941 41.777 40.800 0.060 0.000 1.194 68 D HN 0.636 nan 8.370 nan 0.000 0.441 69 E N 2.576 122.808 120.200 0.053 0.000 2.106 69 E HA -0.128 4.236 4.350 0.023 0.000 0.192 69 E C 1.281 177.935 176.600 0.089 0.000 0.984 69 E CA 1.061 57.504 56.400 0.072 0.000 0.806 69 E CB 0.115 29.816 29.700 0.002 0.000 0.750 69 E HN 0.546 nan 8.360 nan 0.000 0.458 70 K N 0.156 120.589 120.400 0.056 0.000 2.168 70 K HA 0.075 4.409 4.320 0.023 0.000 0.201 70 K C 0.666 177.287 176.600 0.036 0.000 1.049 70 K CA 0.408 56.721 56.287 0.042 0.000 0.974 70 K CB 0.330 32.847 32.500 0.029 0.000 0.792 70 K HN 0.037 nan 8.250 nan 0.000 0.463 71 Q N 1.312 121.109 119.800 -0.004 0.000 2.508 71 Q HA 0.177 4.531 4.340 0.023 0.000 0.247 71 Q C -0.181 175.711 176.000 -0.181 0.000 1.047 71 Q CA -0.151 55.604 55.803 -0.080 0.000 0.783 71 Q CB 1.635 30.277 28.738 -0.160 0.000 1.172 71 Q HN 0.162 nan 8.270 nan 0.000 0.515 72 Q N 0.234 120.022 119.800 -0.020 0.000 2.482 72 Q HA -0.097 4.257 4.340 0.023 0.000 0.209 72 Q C 0.852 176.827 176.000 -0.041 0.000 0.961 72 Q CA 0.682 56.495 55.803 0.018 0.000 0.945 72 Q CB 0.086 28.835 28.738 0.019 0.000 1.012 72 Q HN 0.733 nan 8.270 nan 0.000 0.515 73 H N -1.757 117.303 119.070 -0.017 0.000 2.551 73 H HA 0.128 4.698 4.556 0.022 0.000 0.266 73 H C 0.386 175.660 175.328 -0.089 0.000 0.977 73 H CA -0.170 55.864 56.048 -0.023 0.000 1.163 73 H CB 0.224 29.994 29.762 0.013 0.000 1.381 73 H HN -0.019 nan 8.280 nan 0.000 0.581 74 I N 2.513 122.759 120.570 -0.540 0.000 2.371 74 I HA 0.155 4.339 4.170 0.023 0.000 0.290 74 I C -0.255 175.509 176.117 -0.590 0.000 1.028 74 I CA -0.727 60.245 61.300 -0.547 0.000 1.345 74 I CB 1.404 39.052 38.000 -0.587 0.000 1.407 74 I HN 0.072 nan 8.210 nan 0.000 0.501 75 V N 7.850 127.282 119.914 -0.804 0.000 2.487 75 V HA 0.320 4.454 4.120 0.023 0.000 0.298 75 V C -0.750 174.887 176.094 -0.762 0.000 1.028 75 V CA -0.783 61.045 62.300 -0.786 0.000 0.860 75 V CB 1.615 32.781 31.823 -1.096 0.000 0.991 75 V HN 0.387 nan 8.190 nan 0.000 0.427 76 Y N 2.624 122.795 120.300 -0.214 0.000 2.350 76 Y HA 0.311 4.875 4.550 0.023 0.000 0.340 76 Y C 1.018 176.885 175.900 -0.055 0.000 1.006 76 Y CA -0.416 57.614 58.100 -0.117 0.000 1.166 76 Y CB 1.102 39.504 38.460 -0.096 0.000 1.168 76 Y HN 0.656 nan 8.280 nan 0.000 0.502 77 C N 0.174 119.552 119.300 0.129 0.000 3.230 77 C HA 0.148 4.622 4.460 0.023 0.000 0.300 77 C C 0.886 175.949 174.990 0.122 0.000 1.292 77 C CA -0.228 58.876 59.018 0.144 0.000 1.707 77 C CB -0.509 27.366 27.740 0.225 0.000 2.181 77 C HN 0.793 nan 8.230 nan 0.000 0.655 78 S N 2.631 118.402 115.700 0.119 0.000 2.558 78 S HA 0.091 4.575 4.470 0.023 0.000 0.288 78 S C 0.761 175.397 174.600 0.059 0.000 1.318 78 S CA 0.463 58.714 58.200 0.085 0.000 1.056 78 S CB -0.056 63.188 63.200 0.075 0.000 0.853 78 S HN 0.683 nan 8.310 nan 0.000 0.505 79 N N 1.099 119.826 118.700 0.046 0.000 2.725 79 N HA -0.210 4.544 4.740 0.023 0.000 0.249 79 N C -1.119 174.412 175.510 0.036 0.000 1.103 79 N CA 1.361 54.429 53.050 0.031 0.000 0.707 79 N CB -1.024 37.472 38.487 0.015 0.000 1.043 79 N HN 0.791 nan 8.380 nan 0.000 0.553 80 D N -1.733 118.697 120.400 0.051 0.000 2.732 80 D HA 0.346 5.000 4.640 0.023 0.000 0.229 80 D C 1.046 177.377 176.300 0.052 0.000 1.152 80 D CA -0.661 53.380 54.000 0.067 0.000 0.854 80 D CB 0.729 41.588 40.800 0.099 0.000 1.590 80 D HN -0.029 nan 8.370 nan 0.000 0.468 81 L N 3.362 124.617 121.223 0.053 0.000 2.064 81 L HA -0.114 4.240 4.340 0.023 0.000 0.216 81 L C 1.637 178.455 176.870 -0.087 0.000 1.077 81 L CA 1.829 56.659 54.840 -0.016 0.000 0.766 81 L CB -0.772 41.268 42.059 -0.031 0.000 0.890 81 L HN 0.701 nan 8.230 nan 0.000 0.435 82 L N -0.253 120.916 121.223 -0.089 0.000 2.083 82 L HA -0.015 4.339 4.340 0.023 0.000 0.209 82 L C 2.336 179.125 176.870 -0.135 0.000 1.083 82 L CA 2.072 56.772 54.840 -0.234 0.000 0.752 82 L CB -1.454 40.527 42.059 -0.130 0.000 0.899 82 L HN 0.327 nan 8.230 nan 0.000 0.433 83 G N -1.328 107.484 108.800 0.019 0.000 2.408 83 G HA2 -0.240 3.734 3.960 0.023 0.000 0.217 83 G HA3 -0.240 3.734 3.960 0.023 0.000 0.217 83 G C 1.228 176.173 174.900 0.075 0.000 1.150 83 G CA 0.759 45.916 45.100 0.095 0.000 0.776 83 G HN 0.415 nan 8.290 nan 0.000 0.542 84 D N 0.637 121.055 120.400 0.030 0.000 2.117 84 D HA -0.108 4.546 4.640 0.023 0.000 0.197 84 D C 2.565 178.885 176.300 0.033 0.000 0.987 84 D CA 1.301 55.317 54.000 0.026 0.000 0.829 84 D CB -0.242 40.561 40.800 0.005 0.000 0.961 84 D HN 0.504 nan 8.370 nan 0.000 0.460 85 L N -3.026 118.198 121.223 0.002 0.000 2.354 85 L HA 0.210 4.564 4.340 0.023 0.000 0.212 85 L C 1.848 178.842 176.870 0.206 0.000 1.091 85 L CA 0.838 55.701 54.840 0.039 0.000 0.828 85 L CB -0.539 41.493 42.059 -0.046 0.000 0.973 85 L HN -0.239 nan 8.230 nan 0.000 0.461 86 F N 1.966 121.901 119.950 -0.026 0.000 2.367 86 F HA 0.380 4.914 4.527 0.010 0.000 0.298 86 F C 2.069 177.865 175.800 -0.007 0.000 1.094 86 F CA 0.302 58.279 58.000 -0.038 0.000 1.409 86 F CB -0.814 38.159 39.000 -0.045 0.000 1.064 86 F HN 0.326 nan 8.300 nan 0.000 0.528 87 G N 0.731 109.657 108.800 0.211 0.000 2.160 87 G HA2 -0.129 3.845 3.960 0.023 0.000 0.244 87 G HA3 -0.129 3.845 3.960 0.023 0.000 0.244 87 G C -0.094 174.882 174.900 0.126 0.000 1.022 87 G CA 0.324 45.501 45.100 0.128 0.000 0.741 87 G HN 0.636 nan 8.290 nan 0.000 0.508 88 V N -3.998 116.026 119.914 0.183 0.000 3.078 88 V HA 0.918 5.052 4.120 0.023 0.000 0.311 88 V C -1.372 174.834 176.094 0.188 0.000 1.138 88 V CA -1.302 61.102 62.300 0.174 0.000 1.007 88 V CB 2.039 33.985 31.823 0.204 0.000 1.045 88 V HN -0.031 nan 8.190 nan 0.000 0.432 89 P HA 0.147 nan 4.420 nan 0.000 0.230 89 P C 0.379 177.764 177.300 0.143 0.000 1.168 89 P CA 1.070 64.251 63.100 0.135 0.000 0.793 89 P CB 0.443 32.206 31.700 0.105 0.000 0.851 90 S N -0.752 115.035 115.700 0.144 0.000 2.611 90 S HA 0.702 5.186 4.470 0.023 0.000 0.268 90 S C -1.137 173.563 174.600 0.166 0.000 1.156 90 S CA -0.854 57.365 58.200 0.033 0.000 0.817 90 S CB 1.172 64.318 63.200 -0.089 0.000 1.122 90 S HN 0.116 nan 8.310 nan 0.000 0.466 91 F N -1.649 118.294 119.950 -0.012 0.000 2.741 91 F HA 0.860 5.404 4.527 0.029 0.000 0.313 91 F C -0.738 175.065 175.800 0.005 0.000 1.153 91 F CA -0.806 57.204 58.000 0.018 0.000 0.931 91 F CB 1.254 40.293 39.000 0.064 0.000 1.335 91 F HN 0.746 nan 8.300 nan 0.000 0.460 92 S N 0.595 116.481 115.700 0.311 0.000 2.437 92 S HA 0.504 4.988 4.470 0.023 0.000 0.305 92 S C 0.376 175.236 174.600 0.432 0.000 1.109 92 S CA -0.521 57.859 58.200 0.300 0.000 1.099 92 S CB 1.513 64.892 63.200 0.299 0.000 1.004 92 S HN 0.687 nan 8.310 nan 0.000 0.475 93 V N 6.294 126.452 119.914 0.406 0.000 2.720 93 V HA -0.112 4.022 4.120 0.023 0.000 0.256 93 V C 2.196 178.483 176.094 0.322 0.000 1.082 93 V CA 1.660 64.192 62.300 0.386 0.000 1.101 93 V CB -0.618 31.380 31.823 0.292 0.000 0.693 93 V HN 0.829 nan 8.190 nan 0.000 0.479 94 K N 0.169 120.679 120.400 0.184 0.000 2.360 94 K HA -0.081 4.253 4.320 0.023 0.000 0.201 94 K C 0.759 177.285 176.600 -0.124 0.000 1.046 94 K CA 0.627 56.900 56.287 -0.024 0.000 0.945 94 K CB -0.041 32.345 32.500 -0.190 0.000 0.750 94 K HN 0.554 nan 8.250 nan 0.000 0.464 95 E N 0.936 121.171 120.200 0.058 0.000 1.892 95 E HA 0.024 4.388 4.350 0.023 0.000 0.271 95 E C 0.062 176.735 176.600 0.122 0.000 1.146 95 E CA -0.087 56.330 56.400 0.028 0.000 1.096 95 E CB 0.197 29.930 29.700 0.056 0.000 1.155 95 E HN 0.406 nan 8.360 nan 0.000 0.458 96 H N 1.125 120.234 119.070 0.064 0.000 2.321 96 H HA -0.130 4.440 4.556 0.022 0.000 0.300 96 H C 2.367 177.792 175.328 0.163 0.000 1.087 96 H CA 0.970 57.090 56.048 0.120 0.000 1.319 96 H CB 0.293 30.140 29.762 0.140 0.000 1.379 96 H HN 0.233 nan 8.280 nan 0.000 0.501 97 R N 1.662 122.301 120.500 0.231 0.000 2.081 97 R HA -0.155 4.199 4.340 0.023 0.000 0.235 97 R C 2.313 178.674 176.300 0.101 0.000 1.131 97 R CA 1.667 57.864 56.100 0.163 0.000 0.960 97 R CB -0.040 30.311 30.300 0.083 0.000 0.856 97 R HN 0.184 nan 8.270 nan 0.000 0.436 98 K N 0.142 120.564 120.400 0.037 0.000 2.063 98 K HA -0.143 4.191 4.320 0.023 0.000 0.208 98 K C 1.869 178.362 176.600 -0.178 0.000 1.048 98 K CA 1.505 57.759 56.287 -0.055 0.000 0.928 98 K CB 0.002 32.471 32.500 -0.052 0.000 0.713 98 K HN 0.137 nan 8.250 nan 0.000 0.442 99 I N 0.549 121.007 120.570 -0.188 0.000 2.252 99 I HA -0.218 3.966 4.170 0.023 0.000 0.245 99 I C 2.064 177.940 176.117 -0.401 0.000 1.102 99 I CA 1.364 62.400 61.300 -0.440 0.000 1.385 99 I CB -1.422 36.373 38.000 -0.343 0.000 1.064 99 I HN 0.160 nan 8.210 nan 0.000 0.414 100 Y N 1.631 121.848 120.300 -0.137 0.000 2.274 100 Y HA -0.209 4.353 4.550 0.020 0.000 0.290 100 Y C 2.787 178.695 175.900 0.013 0.000 1.145 100 Y CA 1.865 59.922 58.100 -0.071 0.000 1.203 100 Y CB -0.908 37.598 38.460 0.077 0.000 0.984 100 Y HN 0.148 nan 8.280 nan 0.000 0.533 101 T N -0.118 114.504 114.554 0.113 0.000 2.708 101 T HA -0.219 4.145 4.350 0.023 0.000 0.266 101 T C 1.963 176.627 174.700 -0.061 0.000 1.037 101 T CA 1.666 63.808 62.100 0.070 0.000 1.146 101 T CB -0.304 68.566 68.868 0.003 0.000 0.865 101 T HN 0.294 nan 8.240 nan 0.000 0.435 102 M N 0.189 119.599 119.600 -0.315 0.000 2.159 102 M HA 0.017 4.511 4.480 0.023 0.000 0.263 102 M C 2.215 178.330 176.300 -0.308 0.000 1.063 102 M CA 1.482 56.472 55.300 -0.517 0.000 1.110 102 M CB -0.569 31.248 32.600 -1.304 0.000 1.374 102 M HN 0.221 nan 8.290 nan 0.000 0.411 103 I N -1.054 119.340 120.570 -0.294 0.000 2.142 103 I HA -0.305 3.879 4.170 0.023 0.000 0.240 103 I C 2.092 178.169 176.117 -0.068 0.000 1.078 103 I CA 1.684 62.912 61.300 -0.121 0.000 1.343 103 I CB -0.482 37.346 38.000 -0.286 0.000 1.046 103 I HN 0.196 nan 8.210 nan 0.000 0.405 104 Y N 0.197 120.503 120.300 0.010 0.000 2.333 104 Y HA -0.233 4.323 4.550 0.011 0.000 0.290 104 Y C 2.598 178.507 175.900 0.015 0.000 1.144 104 Y CA 0.717 58.836 58.100 0.032 0.000 1.228 104 Y CB -0.185 38.301 38.460 0.042 0.000 0.985 104 Y HN 0.053 nan 8.280 nan 0.000 0.542 105 R N 1.055 121.641 120.500 0.143 0.000 2.193 105 R HA -0.069 4.285 4.340 0.023 0.000 0.229 105 R C 0.705 177.051 176.300 0.077 0.000 1.110 105 R CA 1.266 57.416 56.100 0.084 0.000 0.988 105 R CB -0.449 29.874 30.300 0.038 0.000 0.871 105 R HN 0.239 nan 8.270 nan 0.000 0.458 106 N N -0.287 118.460 118.700 0.079 0.000 2.251 106 N HA 0.123 4.877 4.740 0.023 0.000 0.217 106 N C -0.786 174.752 175.510 0.048 0.000 1.124 106 N CA 0.104 53.190 53.050 0.059 0.000 0.843 106 N CB 0.728 39.255 38.487 0.066 0.000 1.024 106 N HN 0.137 nan 8.380 nan 0.000 0.501 107 L N 0.515 121.786 121.223 0.081 0.000 2.370 107 L HA 0.495 4.849 4.340 0.023 0.000 0.266 107 L C -0.419 176.516 176.870 0.108 0.000 1.002 107 L CA -0.947 53.949 54.840 0.094 0.000 0.818 107 L CB 2.830 44.965 42.059 0.127 0.000 1.325 107 L HN -0.311 nan 8.230 nan 0.000 0.418 108 V N 3.403 123.373 119.914 0.094 0.000 2.333 108 V HA 0.406 4.540 4.120 0.023 0.000 0.274 108 V C 0.167 176.321 176.094 0.100 0.000 1.028 108 V CA -0.336 62.016 62.300 0.085 0.000 0.851 108 V CB 1.449 33.309 31.823 0.063 0.000 1.000 108 V HN 0.452 nan 8.190 nan 0.000 0.456 109 V N 0.000 119.977 119.914 0.106 0.000 2.409 109 V HA 0.000 4.134 4.120 0.023 0.000 0.244 109 V CA 0.000 62.365 62.300 0.108 0.000 1.235 109 V CB 0.000 31.919 31.823 0.160 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556