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 3iwy_1_C DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLV 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.730 174.700 0.049 0.000 1.109 26 T CA 0.000 62.121 62.100 0.035 0.000 1.349 26 T CB 0.000 68.889 68.868 0.036 0.000 0.612 27 L N 2.909 124.159 121.223 0.044 0.000 2.331 27 L HA 0.928 5.280 4.340 0.021 0.000 0.275 27 L C 0.002 176.908 176.870 0.061 0.000 1.022 27 L CA -1.237 53.633 54.840 0.051 0.000 0.812 27 L CB 1.759 43.830 42.059 0.021 0.000 1.257 27 L HN 0.596 nan 8.230 nan 0.000 0.435 28 V N 0.605 120.571 119.914 0.088 0.000 2.876 28 V HA 0.625 4.758 4.120 0.021 0.000 0.312 28 V C -0.755 175.399 176.094 0.100 0.000 1.085 28 V CA -0.941 61.415 62.300 0.093 0.000 0.945 28 V CB 2.017 33.911 31.823 0.118 0.000 1.017 28 V HN 0.854 nan 8.190 nan 0.000 0.428 29 R N 3.714 124.255 120.500 0.068 0.000 2.310 29 R HA 0.571 4.923 4.340 0.021 0.000 0.316 29 R C -2.822 173.513 176.300 0.058 0.000 1.004 29 R CA -1.931 54.205 56.100 0.059 0.000 0.900 29 R CB 1.862 32.176 30.300 0.022 0.000 1.152 29 R HN 0.607 nan 8.270 nan 0.000 0.513 30 P HA 0.029 nan 4.420 nan 0.000 0.268 30 P C -0.753 176.562 177.300 0.026 0.000 1.205 30 P CA -0.019 63.117 63.100 0.060 0.000 0.771 30 P CB 0.739 32.488 31.700 0.081 0.000 0.858 31 K N 4.095 124.495 120.400 0.001 0.000 2.118 31 K HA 0.120 4.453 4.320 0.021 0.000 0.240 31 K C -1.543 175.052 176.600 -0.008 0.000 1.035 31 K CA -1.283 54.998 56.287 -0.010 0.000 0.899 31 K CB -0.599 31.887 32.500 -0.023 0.000 1.085 31 K HN 0.253 nan 8.250 nan 0.000 0.498 32 P HA -0.201 nan 4.420 nan 0.000 0.214 32 P C 1.212 178.498 177.300 -0.024 0.000 1.163 32 P CA 1.010 64.103 63.100 -0.013 0.000 0.889 32 P CB 0.145 31.838 31.700 -0.011 0.000 0.790 33 L N -1.225 119.981 121.223 -0.029 0.000 2.046 33 L HA -0.137 4.216 4.340 0.021 0.000 0.208 33 L C 2.175 178.999 176.870 -0.077 0.000 1.077 33 L CA 1.668 56.480 54.840 -0.048 0.000 0.747 33 L CB -1.554 40.481 42.059 -0.039 0.000 0.896 33 L HN -0.093 nan 8.230 nan 0.000 0.432 34 L N -1.280 119.907 121.223 -0.060 0.000 2.027 34 L HA -0.160 4.193 4.340 0.021 0.000 0.206 34 L C 2.311 179.129 176.870 -0.088 0.000 1.074 34 L CA 1.633 56.426 54.840 -0.079 0.000 0.745 34 L CB -0.962 41.078 42.059 -0.031 0.000 0.898 34 L HN 0.278 nan 8.230 nan 0.000 0.433 35 L N 0.050 121.248 121.223 -0.042 0.000 2.079 35 L HA -0.249 4.104 4.340 0.021 0.000 0.210 35 L C 2.612 179.449 176.870 -0.055 0.000 1.081 35 L CA 2.096 56.921 54.840 -0.025 0.000 0.752 35 L CB -0.809 41.259 42.059 0.014 0.000 0.896 35 L HN 0.420 nan 8.230 nan 0.000 0.433 36 K N -0.744 119.620 120.400 -0.060 0.000 2.057 36 K HA -0.215 4.118 4.320 0.021 0.000 0.207 36 K C 2.228 178.772 176.600 -0.095 0.000 1.049 36 K CA 1.844 58.094 56.287 -0.061 0.000 0.931 36 K CB -0.298 32.172 32.500 -0.051 0.000 0.714 36 K HN 0.443 nan 8.250 nan 0.000 0.440 37 L N 0.985 122.110 121.223 -0.164 0.000 2.056 37 L HA -0.141 4.212 4.340 0.021 0.000 0.207 37 L C 2.047 178.803 176.870 -0.189 0.000 1.078 37 L CA 1.093 55.775 54.840 -0.265 0.000 0.749 37 L CB -0.143 41.621 42.059 -0.491 0.000 0.901 37 L HN 0.223 nan 8.230 nan 0.000 0.433 38 L N -0.198 120.901 121.223 -0.206 0.000 2.017 38 L HA -0.231 4.122 4.340 0.021 0.000 0.208 38 L C 2.649 179.351 176.870 -0.279 0.000 1.073 38 L CA 1.515 56.180 54.840 -0.293 0.000 0.745 38 L CB -0.624 41.186 42.059 -0.416 0.000 0.894 38 L HN 0.229 nan 8.230 nan 0.000 0.432 39 K N 0.021 120.325 120.400 -0.161 0.000 2.211 39 K HA -0.127 4.206 4.320 0.021 0.000 0.203 39 K C 2.271 178.844 176.600 -0.046 0.000 1.050 39 K CA 1.544 57.775 56.287 -0.094 0.000 0.945 39 K CB -0.174 32.300 32.500 -0.042 0.000 0.732 39 K HN 0.365 nan 8.250 nan 0.000 0.451 40 S N 0.679 116.369 115.700 -0.017 0.000 2.474 40 S HA -0.063 4.419 4.470 0.021 0.000 0.235 40 S C 1.578 176.218 174.600 0.066 0.000 0.997 40 S CA 0.883 59.109 58.200 0.044 0.000 0.949 40 S CB -0.269 62.993 63.200 0.103 0.000 0.766 40 S HN 0.150 nan 8.310 nan 0.000 0.517 41 V N -3.038 116.904 119.914 0.045 0.000 3.121 41 V HA 0.776 4.909 4.120 0.021 0.000 0.344 41 V C 1.175 177.305 176.094 0.059 0.000 1.390 41 V CA -0.149 62.201 62.300 0.084 0.000 1.177 41 V CB -0.777 31.144 31.823 0.164 0.000 1.163 41 V HN 0.664 nan 8.190 nan 0.000 0.484 42 G N -0.090 108.703 108.800 -0.011 0.000 2.157 42 G HA2 -0.053 3.920 3.960 0.021 0.000 0.239 42 G HA3 -0.053 3.920 3.960 0.021 0.000 0.239 42 G C 0.412 175.286 174.900 -0.043 0.000 0.982 42 G CA 0.122 45.229 45.100 0.011 0.000 0.650 42 G HN 1.724 nan 8.290 nan 0.000 0.527 43 A N -0.213 122.440 122.820 -0.279 0.000 2.440 43 A HA 0.660 4.993 4.320 0.021 0.000 0.251 43 A C 1.154 178.727 177.584 -0.017 0.000 1.089 43 A CA 0.840 52.702 52.037 -0.291 0.000 0.779 43 A CB 0.388 18.891 19.000 -0.827 0.000 1.022 43 A HN 0.347 nan 8.150 nan 0.000 0.492 44 Q N 1.103 120.955 119.800 0.087 0.000 2.288 44 Q HA 0.125 4.477 4.340 0.021 0.000 0.256 44 Q C 0.295 176.315 176.000 0.034 0.000 0.835 44 Q CA 0.210 56.044 55.803 0.052 0.000 0.958 44 Q CB 0.262 29.024 28.738 0.040 0.000 1.125 44 Q HN 0.791 nan 8.270 nan 0.000 0.513 45 K N 1.331 121.738 120.400 0.012 0.000 2.180 45 K HA 0.005 4.338 4.320 0.021 0.000 0.251 45 K C 0.098 176.591 176.600 -0.179 0.000 1.014 45 K CA 0.271 56.457 56.287 -0.168 0.000 0.913 45 K CB 0.550 32.819 32.500 -0.385 0.000 1.008 45 K HN -0.123 nan 8.250 nan 0.000 0.490 46 D N -0.278 119.989 120.400 -0.221 0.000 2.441 46 D HA 0.018 4.671 4.640 0.021 0.000 0.210 46 D C -0.245 175.959 176.300 -0.160 0.000 1.102 46 D CA 0.392 54.342 54.000 -0.085 0.000 0.840 46 D CB 0.904 41.687 40.800 -0.029 0.000 0.990 46 D HN 0.349 nan 8.370 nan 0.000 0.505 47 T N -0.370 113.936 114.554 -0.414 0.000 2.863 47 T HA 0.557 4.919 4.350 0.021 0.000 0.285 47 T C -1.496 172.847 174.700 -0.595 0.000 1.009 47 T CA -0.360 61.562 62.100 -0.296 0.000 0.989 47 T CB 0.891 69.671 68.868 -0.146 0.000 1.004 47 T HN -0.186 nan 8.240 nan 0.000 0.455 48 Y N 0.624 120.959 120.300 0.058 0.000 2.615 48 Y HA 0.503 5.065 4.550 0.021 0.000 0.341 48 Y C 0.811 176.757 175.900 0.076 0.000 1.089 48 Y CA -1.111 57.041 58.100 0.086 0.000 1.049 48 Y CB 1.722 40.260 38.460 0.130 0.000 1.296 48 Y HN 0.728 nan 8.280 nan 0.000 0.470 49 T N -1.482 113.225 114.554 0.255 0.000 2.882 49 T HA 0.130 4.493 4.350 0.021 0.000 0.287 49 T C 1.074 175.885 174.700 0.185 0.000 1.014 49 T CA -0.731 61.471 62.100 0.170 0.000 1.049 49 T CB 0.690 69.629 68.868 0.118 0.000 1.001 49 T HN 0.605 nan 8.240 nan 0.000 0.525 50 M N 0.503 120.192 119.600 0.147 0.000 2.213 50 M HA -0.016 4.477 4.480 0.021 0.000 0.263 50 M C 2.166 178.554 176.300 0.146 0.000 1.062 50 M CA 1.588 56.984 55.300 0.159 0.000 1.105 50 M CB -1.273 31.427 32.600 0.167 0.000 1.385 50 M HN 0.837 nan 8.290 nan 0.000 0.417 51 K N 0.100 120.571 120.400 0.118 0.000 2.148 51 K HA -0.157 4.176 4.320 0.021 0.000 0.204 51 K C 1.723 178.381 176.600 0.097 0.000 1.050 51 K CA 1.215 57.559 56.287 0.095 0.000 0.942 51 K CB 0.193 32.728 32.500 0.059 0.000 0.724 51 K HN 0.371 nan 8.250 nan 0.000 0.446 52 E N -0.221 120.045 120.200 0.110 0.000 2.028 52 E HA -0.133 4.230 4.350 0.021 0.000 0.190 52 E C 1.946 178.626 176.600 0.134 0.000 0.984 52 E CA 1.153 57.614 56.400 0.102 0.000 0.800 52 E CB 0.095 29.954 29.700 0.264 0.000 0.758 52 E HN 0.019 nan 8.360 nan 0.000 0.448 53 V N 1.838 121.836 119.914 0.140 0.000 2.250 53 V HA -0.326 3.807 4.120 0.021 0.000 0.250 53 V C 2.384 178.535 176.094 0.095 0.000 1.060 53 V CA 1.767 64.120 62.300 0.088 0.000 1.030 53 V CB -0.645 31.231 31.823 0.087 0.000 0.643 53 V HN 0.286 nan 8.190 nan 0.000 0.445 54 L N -1.428 119.850 121.223 0.091 0.000 2.012 54 L HA -0.214 4.138 4.340 0.021 0.000 0.210 54 L C 2.412 179.312 176.870 0.051 0.000 1.073 54 L CA 2.049 56.924 54.840 0.059 0.000 0.748 54 L CB -0.707 41.382 42.059 0.049 0.000 0.891 54 L HN 0.341 nan 8.230 nan 0.000 0.431 55 F N 0.091 119.992 119.950 -0.081 0.000 2.063 55 F HA -0.342 4.198 4.527 0.022 0.000 0.298 55 F C 2.426 178.145 175.800 -0.135 0.000 1.109 55 F CA 1.839 59.742 58.000 -0.163 0.000 1.212 55 F CB -0.471 38.338 39.000 -0.319 0.000 0.973 55 F HN -0.055 nan 8.300 nan 0.000 0.480 56 Y N -0.607 119.725 120.300 0.053 0.000 2.200 56 Y HA -0.171 4.391 4.550 0.021 0.000 0.290 56 Y C 2.246 178.098 175.900 -0.079 0.000 1.137 56 Y CA 1.239 59.315 58.100 -0.041 0.000 1.163 56 Y CB -1.228 37.202 38.460 -0.051 0.000 0.988 56 Y HN 0.126 nan 8.280 nan 0.000 0.518 57 L N 0.201 121.479 121.223 0.091 0.000 2.013 57 L HA -0.154 4.199 4.340 0.021 0.000 0.212 57 L C 2.405 179.307 176.870 0.053 0.000 1.073 57 L CA 2.283 57.146 54.840 0.038 0.000 0.753 57 L CB -1.390 40.685 42.059 0.027 0.000 0.890 57 L HN 0.251 nan 8.230 nan 0.000 0.432 58 G N -1.576 107.208 108.800 -0.027 0.000 2.440 58 G HA2 -0.275 3.698 3.960 0.021 0.000 0.218 58 G HA3 -0.275 3.698 3.960 0.021 0.000 0.218 58 G C 1.414 176.250 174.900 -0.107 0.000 1.154 58 G CA 0.591 45.646 45.100 -0.075 0.000 0.767 58 G HN 0.447 nan 8.290 nan 0.000 0.552 59 Q N -0.410 119.273 119.800 -0.195 0.000 2.050 59 Q HA -0.134 4.218 4.340 0.021 0.000 0.202 59 Q C 2.188 178.189 176.000 0.000 0.000 0.980 59 Q CA 1.319 57.027 55.803 -0.158 0.000 0.840 59 Q CB -0.693 27.937 28.738 -0.181 0.000 0.898 59 Q HN 0.668 nan 8.270 nan 0.000 0.424 60 Y N 1.033 121.302 120.300 -0.051 0.000 2.114 60 Y HA -0.242 4.323 4.550 0.025 0.000 0.282 60 Y C 2.185 178.070 175.900 -0.025 0.000 1.165 60 Y CA 1.617 59.696 58.100 -0.035 0.000 1.148 60 Y CB -0.304 38.129 38.460 -0.045 0.000 0.972 60 Y HN 0.024 nan 8.280 nan 0.000 0.504 61 I N -0.196 120.465 120.570 0.152 0.000 2.226 61 I HA -0.351 3.832 4.170 0.021 0.000 0.245 61 I C 2.670 178.827 176.117 0.067 0.000 1.100 61 I CA 1.879 63.239 61.300 0.099 0.000 1.374 61 I CB -0.306 37.777 38.000 0.138 0.000 1.057 61 I HN 0.413 nan 8.210 nan 0.000 0.413 62 M N -0.289 119.345 119.600 0.057 0.000 2.156 62 M HA -0.168 4.325 4.480 0.021 0.000 0.264 62 M C 2.297 178.619 176.300 0.037 0.000 1.067 62 M CA 1.731 57.099 55.300 0.113 0.000 1.131 62 M CB -0.133 32.477 32.600 0.018 0.000 1.368 62 M HN 0.063 nan 8.290 nan 0.000 0.416 63 T N 1.251 115.773 114.554 -0.053 0.000 2.708 63 T HA -0.116 4.247 4.350 0.021 0.000 0.266 63 T C 1.633 176.239 174.700 -0.156 0.000 1.037 63 T CA 1.512 63.554 62.100 -0.097 0.000 1.146 63 T CB -0.058 68.744 68.868 -0.110 0.000 0.865 63 T HN 0.450 nan 8.240 nan 0.000 0.435 64 K N 0.169 120.415 120.400 -0.257 0.000 2.418 64 K HA 0.161 4.494 4.320 0.021 0.000 0.195 64 K C 0.455 176.924 176.600 -0.218 0.000 1.035 64 K CA 0.157 56.279 56.287 -0.275 0.000 1.003 64 K CB 0.185 32.422 32.500 -0.439 0.000 0.793 64 K HN 0.223 nan 8.250 nan 0.000 0.494 65 R N 0.117 120.495 120.500 -0.203 0.000 3.656 65 R HA -0.155 4.198 4.340 0.021 0.000 0.297 65 R C 0.675 176.702 176.300 -0.455 0.000 1.166 65 R CA 0.093 55.947 56.100 -0.411 0.000 0.799 65 R CB -2.527 27.543 30.300 -0.383 0.000 1.285 65 R HN 0.185 nan 8.270 nan 0.000 0.477 66 L N 0.215 121.304 121.223 -0.224 0.000 2.450 66 L HA -0.104 4.249 4.340 0.021 0.000 0.224 66 L C 1.232 178.027 176.870 -0.126 0.000 1.149 66 L CA 0.891 55.655 54.840 -0.126 0.000 0.816 66 L CB -0.621 41.415 42.059 -0.039 0.000 0.932 66 L HN 0.269 nan 8.230 nan 0.000 0.449 67 Y N -1.664 118.562 120.300 -0.123 0.000 2.300 67 Y HA 0.325 4.887 4.550 0.020 0.000 0.328 67 Y C 0.385 176.202 175.900 -0.139 0.000 1.270 67 Y CA -1.972 56.008 58.100 -0.201 0.000 1.352 67 Y CB 0.029 38.386 38.460 -0.172 0.000 1.286 67 Y HN -0.144 nan 8.280 nan 0.000 0.536 68 D N 2.123 122.479 120.400 -0.074 0.000 2.401 68 D HA -0.047 4.606 4.640 0.021 0.000 0.254 68 D C 0.899 177.286 176.300 0.145 0.000 1.192 68 D CA 0.170 54.190 54.000 0.033 0.000 0.885 68 D CB 1.024 41.769 40.800 -0.092 0.000 1.147 68 D HN 0.847 nan 8.370 nan 0.000 0.478 69 E N 3.775 124.035 120.200 0.101 0.000 2.130 69 E HA -0.208 4.155 4.350 0.021 0.000 0.196 69 E C 1.093 177.766 176.600 0.122 0.000 0.998 69 E CA 1.695 58.176 56.400 0.136 0.000 0.806 69 E CB 0.179 29.907 29.700 0.046 0.000 0.738 69 E HN 0.492 nan 8.360 nan 0.000 0.459 70 K N -0.900 119.550 120.400 0.083 0.000 2.379 70 K HA 0.131 4.464 4.320 0.021 0.000 0.194 70 K C 0.042 176.676 176.600 0.056 0.000 1.031 70 K CA 0.175 56.500 56.287 0.063 0.000 1.037 70 K CB 0.623 33.154 32.500 0.052 0.000 0.824 70 K HN -0.015 nan 8.250 nan 0.000 0.516 71 Q N 0.793 120.614 119.800 0.036 0.000 3.412 71 Q HA 0.138 4.491 4.340 0.021 0.000 0.219 71 Q C -0.220 175.714 176.000 -0.109 0.000 0.913 71 Q CA 0.053 55.852 55.803 -0.006 0.000 0.722 71 Q CB 1.543 30.241 28.738 -0.067 0.000 1.385 71 Q HN 0.202 nan 8.270 nan 0.000 0.461 72 Q N -0.443 119.357 119.800 0.001 0.000 2.436 72 Q HA -0.129 4.224 4.340 0.021 0.000 0.209 72 Q C 1.155 177.085 176.000 -0.115 0.000 0.965 72 Q CA 1.164 56.934 55.803 -0.056 0.000 0.910 72 Q CB 0.055 28.712 28.738 -0.134 0.000 0.980 72 Q HN 0.700 nan 8.270 nan 0.000 0.491 73 H N -1.325 117.682 119.070 -0.105 0.000 2.546 73 H HA 0.119 4.688 4.556 0.021 0.000 0.277 73 H C 0.463 175.698 175.328 -0.155 0.000 1.004 73 H CA 0.053 56.040 56.048 -0.101 0.000 1.231 73 H CB -0.050 29.681 29.762 -0.052 0.000 1.382 73 H HN 0.051 nan 8.280 nan 0.000 0.580 74 I N 2.018 122.203 120.570 -0.643 0.000 2.365 74 I HA 0.183 4.366 4.170 0.021 0.000 0.291 74 I C -0.618 175.096 176.117 -0.671 0.000 1.004 74 I CA -0.913 59.988 61.300 -0.665 0.000 1.311 74 I CB 1.889 39.443 38.000 -0.743 0.000 1.401 74 I HN 0.031 nan 8.210 nan 0.000 0.491 75 V N 7.156 126.612 119.914 -0.763 0.000 2.409 75 V HA 0.275 4.408 4.120 0.021 0.000 0.291 75 V C -0.940 174.805 176.094 -0.582 0.000 1.020 75 V CA -0.634 61.243 62.300 -0.704 0.000 0.848 75 V CB 1.160 32.338 31.823 -1.074 0.000 0.990 75 V HN 0.370 nan 8.190 nan 0.000 0.430 76 Y N 3.729 123.926 120.300 -0.171 0.000 2.434 76 Y HA 0.389 4.949 4.550 0.018 0.000 0.341 76 Y C 0.932 176.800 175.900 -0.052 0.000 0.965 76 Y CA -1.263 56.781 58.100 -0.095 0.000 1.205 76 Y CB 1.190 39.603 38.460 -0.080 0.000 1.121 76 Y HN 0.792 nan 8.280 nan 0.000 0.507 77 C N -0.463 118.929 119.300 0.153 0.000 2.849 77 C HA 0.456 4.928 4.460 0.021 0.000 0.271 77 C C 0.705 175.769 174.990 0.124 0.000 1.519 77 C CA -0.902 58.196 59.018 0.133 0.000 1.783 77 C CB -1.796 26.046 27.740 0.170 0.000 2.869 77 C HN 0.735 nan 8.230 nan 0.000 0.527 78 S N 1.108 116.873 115.700 0.108 0.000 2.562 78 S HA 0.303 4.786 4.470 0.021 0.000 0.281 78 S C 0.548 175.179 174.600 0.052 0.000 1.333 78 S CA 0.520 58.765 58.200 0.075 0.000 1.052 78 S CB 0.169 63.398 63.200 0.048 0.000 0.884 78 S HN 0.950 nan 8.310 nan 0.000 0.506 79 N N 0.539 119.266 118.700 0.044 0.000 2.740 79 N HA -0.225 4.528 4.740 0.021 0.000 0.248 79 N C -1.129 174.403 175.510 0.037 0.000 1.062 79 N CA 1.522 54.590 53.050 0.031 0.000 0.704 79 N CB -1.587 36.909 38.487 0.015 0.000 0.968 79 N HN 0.985 nan 8.380 nan 0.000 0.547 80 D N -1.699 118.732 120.400 0.052 0.000 2.661 80 D HA 0.325 4.977 4.640 0.021 0.000 0.228 80 D C 1.014 177.351 176.300 0.061 0.000 1.210 80 D CA -0.606 53.437 54.000 0.072 0.000 0.826 80 D CB 0.521 41.382 40.800 0.102 0.000 1.542 80 D HN -0.054 nan 8.370 nan 0.000 0.447 81 L N 3.130 124.393 121.223 0.067 0.000 2.034 81 L HA -0.115 4.238 4.340 0.021 0.000 0.217 81 L C 1.661 178.471 176.870 -0.100 0.000 1.077 81 L CA 1.931 56.765 54.840 -0.011 0.000 0.769 81 L CB -0.880 41.168 42.059 -0.019 0.000 0.890 81 L HN 0.722 nan 8.230 nan 0.000 0.435 82 L N -0.352 120.806 121.223 -0.107 0.000 2.093 82 L HA 0.025 4.378 4.340 0.021 0.000 0.208 82 L C 2.298 179.082 176.870 -0.142 0.000 1.085 82 L CA 1.999 56.686 54.840 -0.255 0.000 0.755 82 L CB -1.337 40.636 42.059 -0.144 0.000 0.904 82 L HN 0.316 nan 8.230 nan 0.000 0.435 83 G N -1.257 107.553 108.800 0.016 0.000 2.408 83 G HA2 -0.219 3.754 3.960 0.021 0.000 0.217 83 G HA3 -0.219 3.754 3.960 0.021 0.000 0.217 83 G C 1.233 176.179 174.900 0.077 0.000 1.150 83 G CA 0.732 45.887 45.100 0.091 0.000 0.776 83 G HN 0.409 nan 8.290 nan 0.000 0.542 84 D N 0.321 120.741 120.400 0.032 0.000 2.084 84 D HA -0.100 4.553 4.640 0.021 0.000 0.194 84 D C 2.414 178.735 176.300 0.034 0.000 0.990 84 D CA 0.641 54.658 54.000 0.027 0.000 0.826 84 D CB -0.469 40.334 40.800 0.006 0.000 0.971 84 D HN 0.231 nan 8.370 nan 0.000 0.453 85 L N 0.202 121.421 121.223 -0.006 0.000 1.956 85 L HA -0.204 4.149 4.340 0.021 0.000 0.216 85 L C 2.138 179.133 176.870 0.209 0.000 1.073 85 L CA 1.723 56.577 54.840 0.024 0.000 0.762 85 L CB -0.650 41.327 42.059 -0.137 0.000 0.889 85 L HN -0.095 nan 8.230 nan 0.000 0.433 86 F N 0.464 120.387 119.950 -0.045 0.000 2.325 86 F HA 0.229 4.761 4.527 0.008 0.000 0.299 86 F C 2.095 177.881 175.800 -0.024 0.000 1.090 86 F CA 0.604 58.567 58.000 -0.063 0.000 1.392 86 F CB -1.211 37.728 39.000 -0.101 0.000 1.053 86 F HN 0.344 nan 8.300 nan 0.000 0.521 87 G N 0.545 109.462 108.800 0.196 0.000 2.147 87 G HA2 -0.111 3.862 3.960 0.021 0.000 0.244 87 G HA3 -0.111 3.862 3.960 0.021 0.000 0.244 87 G C -0.169 174.807 174.900 0.126 0.000 1.005 87 G CA 0.284 45.456 45.100 0.120 0.000 0.713 87 G HN 0.714 nan 8.290 nan 0.000 0.515 88 V N -3.862 116.161 119.914 0.183 0.000 2.932 88 V HA 0.881 5.013 4.120 0.021 0.000 0.307 88 V C -2.025 174.203 176.094 0.223 0.000 1.147 88 V CA -1.341 61.071 62.300 0.187 0.000 0.951 88 V CB 2.242 34.188 31.823 0.204 0.000 1.031 88 V HN -0.006 nan 8.190 nan 0.000 0.426 89 P HA 0.211 nan 4.420 nan 0.000 0.261 89 P C 0.193 177.622 177.300 0.215 0.000 1.268 89 P CA 0.477 63.681 63.100 0.173 0.000 0.833 89 P CB 0.463 32.234 31.700 0.117 0.000 1.231 90 S N -0.151 115.698 115.700 0.249 0.000 2.565 90 S HA 0.775 5.258 4.470 0.021 0.000 0.269 90 S C -0.926 173.855 174.600 0.303 0.000 1.153 90 S CA -0.775 57.549 58.200 0.206 0.000 0.835 90 S CB 1.454 64.785 63.200 0.217 0.000 1.122 90 S HN 0.118 nan 8.310 nan 0.000 0.462 91 F N -1.759 118.226 119.950 0.058 0.000 2.817 91 F HA 0.865 5.406 4.527 0.024 0.000 0.317 91 F C -0.885 174.919 175.800 0.005 0.000 1.168 91 F CA -0.728 57.304 58.000 0.054 0.000 0.911 91 F CB 1.054 40.115 39.000 0.102 0.000 1.337 91 F HN 0.816 nan 8.300 nan 0.000 0.464 92 S N 0.345 116.180 115.700 0.225 0.000 2.513 92 S HA 0.525 5.008 4.470 0.021 0.000 0.299 92 S C 0.485 175.263 174.600 0.296 0.000 1.087 92 S CA -0.099 58.173 58.200 0.120 0.000 1.012 92 S CB 1.648 64.957 63.200 0.181 0.000 1.044 92 S HN 1.714 nan 8.310 nan 0.000 0.485 93 V N 3.019 123.071 119.914 0.229 0.000 3.078 93 V HA 0.074 4.207 4.120 0.021 0.000 0.265 93 V C 1.715 177.985 176.094 0.293 0.000 1.122 93 V CA 1.281 63.746 62.300 0.277 0.000 1.141 93 V CB -1.025 30.905 31.823 0.178 0.000 0.735 93 V HN 0.860 nan 8.190 nan 0.000 0.498 94 K N 0.830 121.365 120.400 0.226 0.000 2.365 94 K HA 0.035 4.368 4.320 0.021 0.000 0.199 94 K C 0.722 177.370 176.600 0.081 0.000 1.045 94 K CA 0.904 57.254 56.287 0.104 0.000 0.962 94 K CB -0.060 32.447 32.500 0.010 0.000 0.759 94 K HN 0.647 nan 8.250 nan 0.000 0.469 95 E N 1.013 121.321 120.200 0.179 0.000 2.028 95 E HA 0.045 4.408 4.350 0.021 0.000 0.275 95 E C 0.095 176.810 176.600 0.191 0.000 1.171 95 E CA -0.141 56.340 56.400 0.135 0.000 1.186 95 E CB 0.067 29.846 29.700 0.132 0.000 1.256 95 E HN 0.373 nan 8.360 nan 0.000 0.474 96 H N 1.042 120.149 119.070 0.063 0.000 2.290 96 H HA -0.180 4.388 4.556 0.020 0.000 0.298 96 H C 2.338 177.742 175.328 0.128 0.000 1.087 96 H CA 1.089 57.190 56.048 0.088 0.000 1.291 96 H CB 0.253 30.118 29.762 0.172 0.000 1.369 96 H HN 0.241 nan 8.280 nan 0.000 0.492 97 R N 1.244 121.894 120.500 0.250 0.000 2.094 97 R HA -0.150 4.203 4.340 0.021 0.000 0.239 97 R C 2.225 178.566 176.300 0.069 0.000 1.137 97 R CA 1.578 57.773 56.100 0.159 0.000 0.943 97 R CB 0.073 30.421 30.300 0.080 0.000 0.850 97 R HN 0.181 nan 8.270 nan 0.000 0.433 98 K N 0.240 120.646 120.400 0.011 0.000 2.103 98 K HA -0.159 4.174 4.320 0.021 0.000 0.207 98 K C 2.109 178.571 176.600 -0.231 0.000 1.048 98 K CA 1.422 57.659 56.287 -0.083 0.000 0.930 98 K CB -0.203 32.262 32.500 -0.059 0.000 0.716 98 K HN 0.353 nan 8.250 nan 0.000 0.444 99 I N -0.308 120.112 120.570 -0.250 0.000 2.286 99 I HA -0.260 3.923 4.170 0.021 0.000 0.245 99 I C 2.036 177.885 176.117 -0.447 0.000 1.104 99 I CA 1.048 62.055 61.300 -0.488 0.000 1.397 99 I CB -0.312 37.452 38.000 -0.394 0.000 1.072 99 I HN 0.028 nan 8.210 nan 0.000 0.417 100 Y N 1.149 121.370 120.300 -0.132 0.000 2.181 100 Y HA -0.247 4.315 4.550 0.020 0.000 0.288 100 Y C 2.891 178.748 175.900 -0.072 0.000 1.146 100 Y CA 1.787 59.840 58.100 -0.079 0.000 1.164 100 Y CB -1.244 37.191 38.460 -0.043 0.000 0.982 100 Y HN 0.128 nan 8.280 nan 0.000 0.515 101 T N -0.064 114.511 114.554 0.035 0.000 2.746 101 T HA -0.218 4.145 4.350 0.021 0.000 0.267 101 T C 1.971 176.647 174.700 -0.042 0.000 1.039 101 T CA 1.695 63.802 62.100 0.012 0.000 1.142 101 T CB -0.372 68.479 68.868 -0.028 0.000 0.866 101 T HN 0.287 nan 8.240 nan 0.000 0.444 102 M N 0.280 119.719 119.600 -0.269 0.000 2.213 102 M HA 0.036 4.529 4.480 0.021 0.000 0.263 102 M C 2.147 178.247 176.300 -0.335 0.000 1.062 102 M CA 1.456 56.476 55.300 -0.467 0.000 1.105 102 M CB -0.578 31.352 32.600 -1.117 0.000 1.385 102 M HN 0.232 nan 8.290 nan 0.000 0.417 103 I N -1.184 119.244 120.570 -0.237 0.000 2.353 103 I HA -0.278 3.905 4.170 0.021 0.000 0.248 103 I C 2.478 178.641 176.117 0.076 0.000 1.119 103 I CA 1.235 62.537 61.300 0.003 0.000 1.417 103 I CB -0.537 37.487 38.000 0.040 0.000 1.078 103 I HN 0.226 nan 8.210 nan 0.000 0.421 104 Y N 2.265 122.562 120.300 -0.005 0.000 2.181 104 Y HA -0.198 4.361 4.550 0.016 0.000 0.288 104 Y C 2.663 178.567 175.900 0.006 0.000 1.146 104 Y CA 1.411 59.522 58.100 0.019 0.000 1.164 104 Y CB -0.208 38.264 38.460 0.021 0.000 0.982 104 Y HN -0.060 nan 8.280 nan 0.000 0.515 105 R N 0.268 120.770 120.500 0.003 0.000 2.226 105 R HA -0.190 4.163 4.340 0.021 0.000 0.246 105 R C 0.687 176.918 176.300 -0.115 0.000 1.161 105 R CA 1.393 57.445 56.100 -0.081 0.000 0.997 105 R CB -0.421 29.883 30.300 0.007 0.000 0.870 105 R HN 0.496 nan 8.270 nan 0.000 0.465 106 N N 0.006 118.660 118.700 -0.076 0.000 2.238 106 N HA 0.182 4.935 4.740 0.021 0.000 0.222 106 N C -0.411 175.068 175.510 -0.051 0.000 1.133 106 N CA 0.184 53.212 53.050 -0.037 0.000 0.854 106 N CB 0.876 39.384 38.487 0.035 0.000 1.041 106 N HN 0.078 nan 8.380 nan 0.000 0.510 107 L N 0.105 121.255 121.223 -0.121 0.000 2.371 107 L HA 0.547 4.900 4.340 0.021 0.000 0.262 107 L C -0.356 176.423 176.870 -0.152 0.000 1.006 107 L CA -0.867 53.919 54.840 -0.091 0.000 0.818 107 L CB 2.762 44.794 42.059 -0.046 0.000 1.354 107 L HN -0.269 nan 8.230 nan 0.000 0.415 108 V N 0.000 119.867 119.914 -0.078 0.000 2.409 108 V HA 0.000 4.133 4.120 0.021 0.000 0.244 108 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 108 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556