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 3g03_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 0.000 174.742 174.700 0.070 0.000 1.109 26 T CA 0.000 62.135 62.100 0.058 0.000 1.349 26 T CB 0.000 68.895 68.868 0.045 0.000 0.612 27 L N 2.322 123.581 121.223 0.060 0.000 2.281 27 L HA 0.704 5.052 4.340 0.013 0.000 0.285 27 L C 0.217 177.133 176.870 0.076 0.000 1.074 27 L CA -0.884 53.996 54.840 0.066 0.000 0.817 27 L CB 0.898 42.984 42.059 0.045 0.000 1.168 27 L HN 0.704 nan 8.230 nan 0.000 0.434 28 V N 1.399 121.371 119.914 0.097 0.000 3.001 28 V HA 0.648 4.776 4.120 0.013 0.000 0.314 28 V C -0.460 175.703 176.094 0.114 0.000 1.099 28 V CA -1.003 61.349 62.300 0.087 0.000 0.989 28 V CB 2.300 34.155 31.823 0.052 0.000 1.040 28 V HN 0.766 nan 8.190 nan 0.000 0.434 29 R N 2.349 122.894 120.500 0.075 0.000 2.412 29 R HA 0.479 4.827 4.340 0.013 0.000 0.304 29 R C -2.895 173.420 176.300 0.025 0.000 1.066 29 R CA -1.735 54.413 56.100 0.081 0.000 0.923 29 R CB 2.093 32.428 30.300 0.057 0.000 1.156 29 R HN 0.563 nan 8.270 nan 0.000 0.513 30 P HA -0.051 nan 4.420 nan 0.000 0.265 30 P C -0.455 176.813 177.300 -0.054 0.000 1.193 30 P CA 0.176 63.222 63.100 -0.091 0.000 0.765 30 P CB 0.644 32.229 31.700 -0.192 0.000 0.823 31 K N 4.949 125.309 120.400 -0.068 0.000 2.156 31 K HA 0.060 4.388 4.320 0.013 0.000 0.242 31 K C -1.488 175.076 176.600 -0.060 0.000 1.033 31 K CA -1.097 55.159 56.287 -0.052 0.000 0.878 31 K CB -0.675 31.793 32.500 -0.054 0.000 1.057 31 K HN 0.274 nan 8.250 nan 0.000 0.505 32 P HA -0.200 nan 4.420 nan 0.000 0.216 32 P C 1.215 178.482 177.300 -0.055 0.000 1.153 32 P CA 0.986 64.062 63.100 -0.039 0.000 0.858 32 P CB 0.143 31.826 31.700 -0.027 0.000 0.789 33 L N -0.913 120.269 121.223 -0.068 0.000 2.027 33 L HA -0.090 4.259 4.340 0.013 0.000 0.206 33 L C 2.155 178.952 176.870 -0.121 0.000 1.074 33 L CA 1.706 56.498 54.840 -0.080 0.000 0.745 33 L CB -1.694 40.319 42.059 -0.078 0.000 0.898 33 L HN -0.133 nan 8.230 nan 0.000 0.433 34 L N -0.846 120.286 121.223 -0.150 0.000 2.046 34 L HA -0.199 4.149 4.340 0.013 0.000 0.208 34 L C 2.391 179.142 176.870 -0.198 0.000 1.077 34 L CA 1.741 56.457 54.840 -0.206 0.000 0.747 34 L CB -0.837 41.084 42.059 -0.230 0.000 0.896 34 L HN 0.329 nan 8.230 nan 0.000 0.432 35 L N -0.291 120.845 121.223 -0.145 0.000 2.043 35 L HA -0.303 4.045 4.340 0.013 0.000 0.212 35 L C 2.670 179.497 176.870 -0.073 0.000 1.075 35 L CA 2.176 56.958 54.840 -0.097 0.000 0.752 35 L CB -0.456 41.584 42.059 -0.031 0.000 0.891 35 L HN 0.475 nan 8.230 nan 0.000 0.432 36 K N -0.290 120.069 120.400 -0.069 0.000 2.057 36 K HA -0.240 4.088 4.320 0.013 0.000 0.207 36 K C 2.113 178.681 176.600 -0.052 0.000 1.049 36 K CA 1.428 57.690 56.287 -0.042 0.000 0.931 36 K CB -0.117 32.364 32.500 -0.033 0.000 0.714 36 K HN 0.213 nan 8.250 nan 0.000 0.440 37 L N 1.283 122.427 121.223 -0.133 0.000 2.017 37 L HA -0.138 4.210 4.340 0.013 0.000 0.208 37 L C 1.862 178.646 176.870 -0.143 0.000 1.073 37 L CA 1.619 56.314 54.840 -0.242 0.000 0.745 37 L CB -1.140 40.627 42.059 -0.486 0.000 0.894 37 L HN 0.155 nan 8.230 nan 0.000 0.432 38 L N 0.233 121.370 121.223 -0.145 0.000 2.046 38 L HA -0.126 4.222 4.340 0.013 0.000 0.208 38 L C 2.620 179.464 176.870 -0.042 0.000 1.077 38 L CA 1.542 56.327 54.840 -0.091 0.000 0.747 38 L CB -1.377 40.559 42.059 -0.205 0.000 0.896 38 L HN 0.330 nan 8.230 nan 0.000 0.432 39 K N -0.465 119.921 120.400 -0.023 0.000 2.211 39 K HA -0.032 4.296 4.320 0.013 0.000 0.203 39 K C 2.143 178.758 176.600 0.024 0.000 1.050 39 K CA 1.215 57.497 56.287 -0.008 0.000 0.945 39 K CB -0.405 32.099 32.500 0.005 0.000 0.732 39 K HN 0.484 nan 8.250 nan 0.000 0.451 40 S N 0.908 116.647 115.700 0.066 0.000 2.447 40 S HA -0.077 4.401 4.470 0.013 0.000 0.233 40 S C 1.730 176.411 174.600 0.134 0.000 1.006 40 S CA 0.985 59.254 58.200 0.114 0.000 0.957 40 S CB -0.451 62.866 63.200 0.194 0.000 0.773 40 S HN 0.102 nan 8.310 nan 0.000 0.507 41 V N -2.656 117.351 119.914 0.155 0.000 3.271 41 V HA 0.743 4.871 4.120 0.013 0.000 0.327 41 V C 1.276 177.459 176.094 0.149 0.000 1.389 41 V CA -0.152 62.254 62.300 0.176 0.000 1.156 41 V CB -0.870 31.112 31.823 0.264 0.000 1.103 41 V HN 0.715 nan 8.190 nan 0.000 0.453 42 G N -0.058 108.771 108.800 0.049 0.000 2.141 42 G HA2 -0.158 3.810 3.960 0.013 0.000 0.231 42 G HA3 -0.158 3.810 3.960 0.013 0.000 0.231 42 G C 0.954 175.795 174.900 -0.097 0.000 0.984 42 G CA 0.279 45.394 45.100 0.025 0.000 0.660 42 G HN 1.270 nan 8.290 nan 0.000 0.525 43 A N -0.501 122.112 122.820 -0.345 0.000 1.940 43 A HA 0.188 4.516 4.320 0.013 0.000 0.219 43 A C 1.700 179.124 177.584 -0.268 0.000 1.176 43 A CA 2.600 54.231 52.037 -0.677 0.000 0.631 43 A CB -0.357 18.216 19.000 -0.712 0.000 0.814 43 A HN 1.599 nan 8.150 nan 0.000 0.446 44 Q N -1.767 117.950 119.800 -0.138 0.000 2.481 44 Q HA -0.235 4.113 4.340 0.013 0.000 0.272 44 Q C -0.349 175.582 176.000 -0.116 0.000 1.157 44 Q CA 1.355 57.106 55.803 -0.086 0.000 0.935 44 Q CB -1.091 27.612 28.738 -0.059 0.000 1.338 44 Q HN 0.881 nan 8.270 nan 0.000 0.494 45 K N -2.429 117.872 120.400 -0.165 0.000 2.499 45 K HA 0.409 4.737 4.320 0.013 0.000 0.277 45 K C -0.661 175.828 176.600 -0.185 0.000 1.025 45 K CA -0.709 55.434 56.287 -0.240 0.000 0.900 45 K CB 1.149 33.401 32.500 -0.414 0.000 1.494 45 K HN -0.177 nan 8.250 nan 0.000 0.442 46 D N 0.156 120.468 120.400 -0.148 0.000 2.423 46 D HA 0.100 4.748 4.640 0.013 0.000 0.208 46 D C -0.439 175.908 176.300 0.078 0.000 1.068 46 D CA 0.657 54.676 54.000 0.032 0.000 0.860 46 D CB 0.893 41.701 40.800 0.014 0.000 0.992 46 D HN 0.489 nan 8.370 nan 0.000 0.504 47 T N 0.435 114.904 114.554 -0.142 0.000 2.824 47 T HA 0.496 4.854 4.350 0.013 0.000 0.282 47 T C -1.060 173.523 174.700 -0.196 0.000 0.993 47 T CA -0.421 61.661 62.100 -0.029 0.000 0.967 47 T CB 1.437 70.283 68.868 -0.037 0.000 0.960 47 T HN -0.186 nan 8.240 nan 0.000 0.441 48 Y N 0.653 120.960 120.300 0.011 0.000 2.553 48 Y HA 0.518 5.074 4.550 0.011 0.000 0.347 48 Y C 0.910 176.828 175.900 0.029 0.000 1.019 48 Y CA -1.196 56.922 58.100 0.031 0.000 1.032 48 Y CB 1.526 40.008 38.460 0.037 0.000 1.284 48 Y HN 0.692 nan 8.280 nan 0.000 0.466 49 T N -1.254 113.418 114.554 0.198 0.000 2.849 49 T HA 0.144 4.502 4.350 0.013 0.000 0.284 49 T C 1.205 175.987 174.700 0.138 0.000 1.004 49 T CA -0.740 61.440 62.100 0.134 0.000 1.021 49 T CB 0.660 69.584 68.868 0.093 0.000 1.013 49 T HN 0.611 nan 8.240 nan 0.000 0.527 50 M N 0.585 120.240 119.600 0.092 0.000 2.149 50 M HA -0.060 4.428 4.480 0.013 0.000 0.261 50 M C 2.125 178.469 176.300 0.072 0.000 1.064 50 M CA 1.629 56.963 55.300 0.056 0.000 1.102 50 M CB -1.066 31.586 32.600 0.086 0.000 1.369 50 M HN 0.659 nan 8.290 nan 0.000 0.408 51 K N 0.232 120.688 120.400 0.093 0.000 2.148 51 K HA -0.117 4.211 4.320 0.013 0.000 0.204 51 K C 1.853 178.527 176.600 0.123 0.000 1.050 51 K CA 1.074 57.415 56.287 0.090 0.000 0.942 51 K CB -0.277 32.262 32.500 0.065 0.000 0.724 51 K HN 0.527 nan 8.250 nan 0.000 0.446 52 E N 0.477 120.778 120.200 0.169 0.000 2.072 52 E HA -0.115 4.243 4.350 0.013 0.000 0.191 52 E C 2.089 178.917 176.600 0.380 0.000 0.985 52 E CA 0.856 57.439 56.400 0.305 0.000 0.801 52 E CB -0.005 29.948 29.700 0.422 0.000 0.750 52 E HN -0.039 nan 8.360 nan 0.000 0.452 53 V N 1.585 121.617 119.914 0.195 0.000 2.255 53 V HA -0.288 3.840 4.120 0.013 0.000 0.247 53 V C 2.367 178.464 176.094 0.004 0.000 1.051 53 V CA 1.632 63.922 62.300 -0.016 0.000 1.018 53 V CB -0.505 31.212 31.823 -0.177 0.000 0.641 53 V HN 0.241 nan 8.190 nan 0.000 0.445 54 L N -1.212 120.006 121.223 -0.008 0.000 2.042 54 L HA -0.201 4.147 4.340 0.013 0.000 0.210 54 L C 2.346 179.232 176.870 0.027 0.000 1.076 54 L CA 1.968 56.786 54.840 -0.037 0.000 0.749 54 L CB -0.651 41.376 42.059 -0.053 0.000 0.893 54 L HN 0.372 nan 8.230 nan 0.000 0.432 55 F N -0.393 119.515 119.950 -0.070 0.000 2.095 55 F HA -0.298 4.237 4.527 0.013 0.000 0.298 55 F C 2.279 177.987 175.800 -0.153 0.000 1.104 55 F CA 1.642 59.549 58.000 -0.155 0.000 1.232 55 F CB -0.384 38.445 39.000 -0.285 0.000 0.987 55 F HN -0.052 nan 8.300 nan 0.000 0.475 56 Y N -0.427 119.920 120.300 0.078 0.000 2.314 56 Y HA -0.115 4.439 4.550 0.006 0.000 0.293 56 Y C 2.152 178.016 175.900 -0.059 0.000 1.129 56 Y CA 1.124 59.215 58.100 -0.015 0.000 1.201 56 Y CB -0.853 37.702 38.460 0.158 0.000 0.999 56 Y HN 0.178 nan 8.280 nan 0.000 0.541 57 L N -0.002 121.258 121.223 0.062 0.000 2.017 57 L HA -0.082 4.266 4.340 0.013 0.000 0.208 57 L C 2.360 179.275 176.870 0.074 0.000 1.073 57 L CA 2.267 57.128 54.840 0.035 0.000 0.745 57 L CB -1.292 40.747 42.059 -0.032 0.000 0.894 57 L HN 0.192 nan 8.230 nan 0.000 0.432 58 G N -1.426 107.353 108.800 -0.035 0.000 2.418 58 G HA2 -0.250 3.718 3.960 0.013 0.000 0.217 58 G HA3 -0.250 3.718 3.960 0.013 0.000 0.217 58 G C 1.393 176.235 174.900 -0.096 0.000 1.158 58 G CA 0.530 45.592 45.100 -0.064 0.000 0.771 58 G HN 0.453 nan 8.290 nan 0.000 0.545 59 Q N -0.511 119.151 119.800 -0.230 0.000 2.124 59 Q HA -0.113 4.236 4.340 0.013 0.000 0.202 59 Q C 2.121 178.137 176.000 0.026 0.000 0.977 59 Q CA 1.059 56.752 55.803 -0.183 0.000 0.850 59 Q CB -0.522 28.028 28.738 -0.313 0.000 0.901 59 Q HN 0.699 nan 8.270 nan 0.000 0.429 60 Y N 1.092 121.384 120.300 -0.014 0.000 2.114 60 Y HA -0.204 4.355 4.550 0.015 0.000 0.284 60 Y C 2.132 178.064 175.900 0.053 0.000 1.143 60 Y CA 1.474 59.596 58.100 0.036 0.000 1.135 60 Y CB -0.323 38.167 38.460 0.051 0.000 0.980 60 Y HN -0.014 nan 8.280 nan 0.000 0.499 61 I N -0.250 120.465 120.570 0.241 0.000 2.208 61 I HA -0.392 3.786 4.170 0.013 0.000 0.245 61 I C 2.522 178.718 176.117 0.132 0.000 1.097 61 I CA 1.710 63.112 61.300 0.170 0.000 1.363 61 I CB -0.392 37.737 38.000 0.215 0.000 1.051 61 I HN 0.355 nan 8.210 nan 0.000 0.413 62 M N -0.424 119.248 119.600 0.119 0.000 2.077 62 M HA -0.177 4.311 4.480 0.013 0.000 0.261 62 M C 2.466 178.819 176.300 0.087 0.000 1.070 62 M CA 1.887 57.300 55.300 0.189 0.000 1.125 62 M CB -0.639 32.001 32.600 0.067 0.000 1.339 62 M HN 0.201 nan 8.290 nan 0.000 0.409 63 T N 0.859 115.410 114.554 -0.006 0.000 2.699 63 T HA -0.159 4.199 4.350 0.013 0.000 0.268 63 T C 1.499 176.135 174.700 -0.107 0.000 1.036 63 T CA 1.353 63.423 62.100 -0.051 0.000 1.147 63 T CB -0.167 68.661 68.868 -0.066 0.000 0.862 63 T HN 0.361 nan 8.240 nan 0.000 0.446 64 K N 0.361 120.647 120.400 -0.191 0.000 2.417 64 K HA 0.180 4.508 4.320 0.013 0.000 0.196 64 K C 0.036 176.539 176.600 -0.162 0.000 1.023 64 K CA -0.169 55.991 56.287 -0.212 0.000 1.122 64 K CB 0.422 32.706 32.500 -0.361 0.000 0.850 64 K HN 0.031 nan 8.250 nan 0.000 0.521 65 R N 0.553 120.965 120.500 -0.146 0.000 3.422 65 R HA -0.186 4.163 4.340 0.013 0.000 0.267 65 R C 0.472 176.590 176.300 -0.304 0.000 1.074 65 R CA 0.431 56.357 56.100 -0.291 0.000 0.718 65 R CB -2.753 27.395 30.300 -0.254 0.000 1.157 65 R HN 0.336 nan 8.270 nan 0.000 0.440 66 L N -0.263 120.869 121.223 -0.152 0.000 2.418 66 L HA -0.002 4.346 4.340 0.013 0.000 0.218 66 L C 1.180 178.024 176.870 -0.044 0.000 1.125 66 L CA 0.420 55.226 54.840 -0.056 0.000 0.835 66 L CB -0.285 41.790 42.059 0.026 0.000 0.953 66 L HN 0.237 nan 8.230 nan 0.000 0.454 67 Y N -0.907 119.354 120.300 -0.064 0.000 2.304 67 Y HA 0.399 4.957 4.550 0.013 0.000 0.327 67 Y C 0.107 175.986 175.900 -0.036 0.000 1.209 67 Y CA -2.086 55.945 58.100 -0.114 0.000 1.299 67 Y CB -0.044 38.341 38.460 -0.125 0.000 1.249 67 Y HN -0.100 nan 8.280 nan 0.000 0.519 68 D N 1.989 122.432 120.400 0.072 0.000 2.455 68 D HA -0.048 4.600 4.640 0.013 0.000 0.241 68 D C 0.926 177.283 176.300 0.096 0.000 1.138 68 D CA 0.261 54.312 54.000 0.084 0.000 0.877 68 D CB 0.999 41.855 40.800 0.093 0.000 1.187 68 D HN 0.799 nan 8.370 nan 0.000 0.451 69 E N 1.994 122.205 120.200 0.018 0.000 2.150 69 E HA -0.135 4.223 4.350 0.013 0.000 0.193 69 E C 1.541 178.183 176.600 0.070 0.000 0.985 69 E CA 1.211 57.645 56.400 0.056 0.000 0.814 69 E CB 0.258 29.952 29.700 -0.009 0.000 0.752 69 E HN 0.246 nan 8.360 nan 0.000 0.466 70 K N -0.429 119.993 120.400 0.037 0.000 2.099 70 K HA 0.166 4.494 4.320 0.013 0.000 0.203 70 K C 0.577 177.188 176.600 0.018 0.000 1.047 70 K CA 0.851 57.154 56.287 0.026 0.000 0.963 70 K CB -0.025 32.484 32.500 0.015 0.000 0.759 70 K HN 0.297 nan 8.250 nan 0.000 0.451 71 Q N 0.954 120.741 119.800 -0.021 0.000 2.560 71 Q HA 0.262 4.611 4.340 0.013 0.000 0.238 71 Q C 0.003 175.883 176.000 -0.200 0.000 1.079 71 Q CA -0.126 55.610 55.803 -0.113 0.000 0.866 71 Q CB 1.319 29.931 28.738 -0.210 0.000 1.153 71 Q HN 0.357 nan 8.270 nan 0.000 0.530 72 Q N 0.233 119.997 119.800 -0.059 0.000 2.444 72 Q HA -0.092 4.256 4.340 0.013 0.000 0.206 72 Q C 0.812 176.751 176.000 -0.102 0.000 0.948 72 Q CA 0.604 56.399 55.803 -0.013 0.000 0.946 72 Q CB 0.077 28.793 28.738 -0.035 0.000 1.027 72 Q HN 0.726 nan 8.270 nan 0.000 0.513 73 H N -1.730 117.301 119.070 -0.066 0.000 2.548 73 H HA 0.211 4.775 4.556 0.013 0.000 0.265 73 H C 0.382 175.605 175.328 -0.175 0.000 0.969 73 H CA -0.107 55.882 56.048 -0.099 0.000 1.155 73 H CB 0.007 29.730 29.762 -0.065 0.000 1.394 73 H HN 0.035 nan 8.280 nan 0.000 0.570 74 I N 2.138 122.331 120.570 -0.628 0.000 2.325 74 I HA 0.193 4.371 4.170 0.013 0.000 0.291 74 I C -0.646 175.104 176.117 -0.613 0.000 1.019 74 I CA -0.895 60.037 61.300 -0.614 0.000 1.302 74 I CB 1.684 39.302 38.000 -0.637 0.000 1.401 74 I HN 0.018 nan 8.210 nan 0.000 0.485 75 V N 7.330 126.747 119.914 -0.827 0.000 2.384 75 V HA 0.292 4.420 4.120 0.013 0.000 0.287 75 V C -0.730 174.905 176.094 -0.766 0.000 1.020 75 V CA -0.691 61.143 62.300 -0.776 0.000 0.850 75 V CB 1.116 32.260 31.823 -1.132 0.000 0.987 75 V HN 0.371 nan 8.190 nan 0.000 0.436 76 Y N 3.500 123.680 120.300 -0.199 0.000 2.341 76 Y HA 0.439 4.998 4.550 0.014 0.000 0.340 76 Y C 0.939 176.821 175.900 -0.029 0.000 0.997 76 Y CA -0.840 57.196 58.100 -0.106 0.000 1.149 76 Y CB 1.288 39.693 38.460 -0.092 0.000 1.171 76 Y HN 0.810 nan 8.280 nan 0.000 0.494 77 C N -1.660 117.737 119.300 0.163 0.000 3.245 77 C HA 0.244 4.712 4.460 0.013 0.000 0.254 77 C C 1.382 176.470 174.990 0.163 0.000 1.931 77 C CA -0.183 58.945 59.018 0.184 0.000 1.726 77 C CB -1.239 26.658 27.740 0.262 0.000 3.348 77 C HN 0.811 nan 8.230 nan 0.000 0.458 78 S N 0.054 115.836 115.700 0.137 0.000 2.607 78 S HA 0.082 4.561 4.470 0.013 0.000 0.224 78 S C 0.498 175.148 174.600 0.083 0.000 0.969 78 S CA 0.578 58.843 58.200 0.108 0.000 0.927 78 S CB -0.480 62.777 63.200 0.096 0.000 0.772 78 S HN 0.671 nan 8.310 nan 0.000 0.533 79 N N 1.622 120.371 118.700 0.081 0.000 2.628 79 N HA 0.260 5.008 4.740 0.013 0.000 0.299 79 N C -1.780 173.777 175.510 0.078 0.000 1.834 79 N CA -0.024 53.065 53.050 0.065 0.000 0.871 79 N CB 0.929 39.441 38.487 0.042 0.000 1.377 79 N HN 0.477 nan 8.380 nan 0.000 0.493 80 D N 0.355 120.819 120.400 0.107 0.000 2.661 80 D HA 0.165 4.813 4.640 0.013 0.000 0.228 80 D C 1.018 177.406 176.300 0.147 0.000 1.183 80 D CA -0.536 53.548 54.000 0.140 0.000 0.844 80 D CB 2.121 43.028 40.800 0.179 0.000 1.555 80 D HN -0.222 nan 8.370 nan 0.000 0.453 81 L N 2.406 123.719 121.223 0.150 0.000 2.051 81 L HA -0.198 4.150 4.340 0.013 0.000 0.214 81 L C 2.388 179.304 176.870 0.077 0.000 1.076 81 L CA 1.445 56.339 54.840 0.089 0.000 0.758 81 L CB -0.699 41.396 42.059 0.059 0.000 0.890 81 L HN 0.546 nan 8.230 nan 0.000 0.433 82 L N -0.559 120.756 121.223 0.155 0.000 2.083 82 L HA -0.079 4.269 4.340 0.013 0.000 0.209 82 L C 2.371 179.412 176.870 0.285 0.000 1.083 82 L CA 2.042 57.004 54.840 0.203 0.000 0.752 82 L CB -1.365 40.920 42.059 0.377 0.000 0.899 82 L HN 0.274 nan 8.230 nan 0.000 0.433 83 G N -1.148 107.799 108.800 0.244 0.000 2.442 83 G HA2 -0.279 3.689 3.960 0.013 0.000 0.219 83 G HA3 -0.279 3.689 3.960 0.013 0.000 0.219 83 G C 1.265 176.260 174.900 0.159 0.000 1.141 83 G CA 0.900 46.130 45.100 0.216 0.000 0.763 83 G HN 0.427 nan 8.290 nan 0.000 0.554 84 D N 0.235 120.696 120.400 0.102 0.000 2.144 84 D HA -0.063 4.585 4.640 0.013 0.000 0.200 84 D C 2.461 178.770 176.300 0.015 0.000 0.978 84 D CA 0.329 54.360 54.000 0.052 0.000 0.833 84 D CB -0.195 40.621 40.800 0.027 0.000 0.961 84 D HN 0.113 nan 8.370 nan 0.000 0.470 85 L N -0.325 120.887 121.223 -0.018 0.000 2.046 85 L HA -0.086 4.263 4.340 0.013 0.000 0.208 85 L C 2.119 178.864 176.870 -0.208 0.000 1.077 85 L CA 1.408 56.154 54.840 -0.156 0.000 0.747 85 L CB -0.989 40.909 42.059 -0.268 0.000 0.896 85 L HN 0.009 nan 8.230 nan 0.000 0.432 86 F N -0.700 119.198 119.950 -0.086 0.000 2.569 86 F HA 0.212 4.749 4.527 0.016 0.000 0.295 86 F C 1.858 177.631 175.800 -0.045 0.000 1.115 86 F CA 0.720 58.655 58.000 -0.108 0.000 1.450 86 F CB -0.199 38.701 39.000 -0.166 0.000 1.107 86 F HN 0.244 nan 8.300 nan 0.000 0.563 87 G N 1.149 110.042 108.800 0.154 0.000 2.160 87 G HA2 -0.187 3.781 3.960 0.013 0.000 0.251 87 G HA3 -0.187 3.781 3.960 0.013 0.000 0.251 87 G C -0.091 174.880 174.900 0.117 0.000 1.008 87 G CA 0.333 45.496 45.100 0.104 0.000 0.724 87 G HN 0.645 nan 8.290 nan 0.000 0.514 88 V N -4.486 115.520 119.914 0.154 0.000 3.159 88 V HA 0.932 5.060 4.120 0.013 0.000 0.308 88 V C -1.699 174.476 176.094 0.134 0.000 1.190 88 V CA -1.158 61.216 62.300 0.124 0.000 1.037 88 V CB 2.045 33.935 31.823 0.111 0.000 1.060 88 V HN -0.028 nan 8.190 nan 0.000 0.437 89 P HA 0.184 nan 4.420 nan 0.000 0.239 89 P C 0.372 177.748 177.300 0.126 0.000 1.188 89 P CA 0.988 64.161 63.100 0.122 0.000 0.794 89 P CB 0.574 32.337 31.700 0.105 0.000 0.937 90 S N -0.367 115.380 115.700 0.079 0.000 2.588 90 S HA 0.732 5.210 4.470 0.013 0.000 0.269 90 S C -1.165 173.432 174.600 -0.004 0.000 1.157 90 S CA -0.789 57.376 58.200 -0.058 0.000 0.824 90 S CB 1.204 64.305 63.200 -0.165 0.000 1.126 90 S HN 0.104 nan 8.310 nan 0.000 0.464 91 F N -1.113 118.656 119.950 -0.301 0.000 2.713 91 F HA 0.841 5.376 4.527 0.014 0.000 0.311 91 F C -0.661 175.007 175.800 -0.221 0.000 1.141 91 F CA -0.827 57.005 58.000 -0.279 0.000 0.939 91 F CB 1.230 39.948 39.000 -0.470 0.000 1.325 91 F HN 0.722 nan 8.300 nan 0.000 0.453 92 S N 0.803 116.493 115.700 -0.016 0.000 2.489 92 S HA 0.379 4.857 4.470 0.013 0.000 0.291 92 S C 0.664 175.347 174.600 0.139 0.000 1.151 92 S CA -0.086 58.118 58.200 0.006 0.000 1.082 92 S CB 1.606 64.898 63.200 0.153 0.000 1.019 92 S HN 1.598 nan 8.310 nan 0.000 0.492 93 V N 5.389 125.355 119.914 0.086 0.000 2.867 93 V HA -0.021 4.107 4.120 0.013 0.000 0.260 93 V C 1.756 178.007 176.094 0.262 0.000 1.099 93 V CA 1.775 64.207 62.300 0.220 0.000 1.122 93 V CB -0.811 31.099 31.823 0.145 0.000 0.708 93 V HN 0.929 nan 8.190 nan 0.000 0.490 94 K N 0.302 120.773 120.400 0.119 0.000 2.362 94 K HA -0.022 4.307 4.320 0.013 0.000 0.200 94 K C 0.943 177.451 176.600 -0.153 0.000 1.046 94 K CA 0.972 57.216 56.287 -0.072 0.000 0.952 94 K CB -0.102 32.285 32.500 -0.187 0.000 0.753 94 K HN 0.627 nan 8.250 nan 0.000 0.466 95 E N 0.991 121.230 120.200 0.065 0.000 2.222 95 E HA -0.008 4.350 4.350 0.013 0.000 0.312 95 E C 0.122 176.855 176.600 0.222 0.000 1.263 95 E CA -0.122 56.332 56.400 0.090 0.000 1.356 95 E CB -0.078 29.700 29.700 0.129 0.000 1.180 95 E HN 0.414 nan 8.360 nan 0.000 0.494 96 H N 0.673 119.840 119.070 0.161 0.000 2.319 96 H HA -0.180 4.385 4.556 0.016 0.000 0.299 96 H C 2.323 177.834 175.328 0.305 0.000 1.092 96 H CA 1.057 57.255 56.048 0.250 0.000 1.302 96 H CB 0.176 30.077 29.762 0.233 0.000 1.373 96 H HN 0.210 nan 8.280 nan 0.000 0.497 97 R N 1.658 122.344 120.500 0.310 0.000 2.096 97 R HA -0.139 4.209 4.340 0.013 0.000 0.235 97 R C 2.287 178.723 176.300 0.227 0.000 1.127 97 R CA 1.505 57.748 56.100 0.240 0.000 0.968 97 R CB -0.011 30.370 30.300 0.134 0.000 0.861 97 R HN 0.212 nan 8.270 nan 0.000 0.440 98 K N 0.440 120.959 120.400 0.198 0.000 2.057 98 K HA -0.125 4.203 4.320 0.013 0.000 0.207 98 K C 1.977 178.707 176.600 0.217 0.000 1.049 98 K CA 1.646 58.041 56.287 0.179 0.000 0.931 98 K CB -0.085 32.505 32.500 0.150 0.000 0.714 98 K HN 0.200 nan 8.250 nan 0.000 0.440 99 I N 0.054 120.765 120.570 0.235 0.000 2.202 99 I HA -0.270 3.908 4.170 0.013 0.000 0.242 99 I C 1.925 178.029 176.117 -0.020 0.000 1.091 99 I CA 1.262 62.655 61.300 0.154 0.000 1.368 99 I CB -0.320 37.752 38.000 0.119 0.000 1.058 99 I HN 0.163 nan 8.210 nan 0.000 0.410 100 Y N 0.901 121.249 120.300 0.080 0.000 2.224 100 Y HA -0.246 4.309 4.550 0.008 0.000 0.289 100 Y C 2.859 178.827 175.900 0.114 0.000 1.146 100 Y CA 1.781 59.926 58.100 0.075 0.000 1.182 100 Y CB -0.981 37.578 38.460 0.166 0.000 0.983 100 Y HN 0.124 nan 8.280 nan 0.000 0.524 101 T N 0.421 115.122 114.554 0.246 0.000 2.746 101 T HA -0.257 4.101 4.350 0.013 0.000 0.267 101 T C 2.071 176.792 174.700 0.034 0.000 1.039 101 T CA 1.490 63.688 62.100 0.164 0.000 1.142 101 T CB -0.346 68.590 68.868 0.114 0.000 0.866 101 T HN 0.275 nan 8.240 nan 0.000 0.444 102 M N 1.061 120.598 119.600 -0.105 0.000 2.080 102 M HA -0.086 4.402 4.480 0.013 0.000 0.260 102 M C 2.152 178.269 176.300 -0.305 0.000 1.068 102 M CA 1.714 56.814 55.300 -0.335 0.000 1.109 102 M CB -0.871 31.217 32.600 -0.854 0.000 1.342 102 M HN 0.277 nan 8.290 nan 0.000 0.405 103 I N -0.752 119.639 120.570 -0.299 0.000 2.127 103 I HA -0.375 3.803 4.170 0.013 0.000 0.241 103 I C 2.191 178.152 176.117 -0.260 0.000 1.075 103 I CA 1.735 62.837 61.300 -0.331 0.000 1.334 103 I CB -0.783 36.961 38.000 -0.427 0.000 1.040 103 I HN 0.245 nan 8.210 nan 0.000 0.405 104 Y N 0.280 120.545 120.300 -0.057 0.000 2.333 104 Y HA -0.220 4.336 4.550 0.009 0.000 0.290 104 Y C 2.692 178.564 175.900 -0.048 0.000 1.144 104 Y CA 1.187 59.271 58.100 -0.027 0.000 1.228 104 Y CB -0.231 38.235 38.460 0.012 0.000 0.985 104 Y HN 0.099 nan 8.280 nan 0.000 0.542 105 R N 0.702 121.239 120.500 0.063 0.000 2.235 105 R HA -0.090 4.258 4.340 0.013 0.000 0.213 105 R C 0.147 176.420 176.300 -0.045 0.000 1.059 105 R CA 1.459 57.560 56.100 0.002 0.000 0.997 105 R CB -0.167 30.112 30.300 -0.034 0.000 0.884 105 R HN 0.284 nan 8.270 nan 0.000 0.462 106 N N -0.334 118.313 118.700 -0.089 0.000 2.338 106 N HA 0.229 4.977 4.740 0.013 0.000 0.251 106 N C -1.443 174.003 175.510 -0.107 0.000 1.199 106 N CA -0.191 52.790 53.050 -0.116 0.000 0.879 106 N CB 0.964 39.342 38.487 -0.183 0.000 1.159 106 N HN 0.021 nan 8.380 nan 0.000 0.514 107 L N 0.583 121.769 121.223 -0.061 0.000 2.341 107 L HA 0.527 4.875 4.340 0.013 0.000 0.278 107 L C 0.421 177.293 176.870 0.004 0.000 1.005 107 L CA -1.092 53.726 54.840 -0.037 0.000 0.818 107 L CB 1.700 43.742 42.059 -0.028 0.000 1.259 107 L HN -0.148 nan 8.230 nan 0.000 0.418 108 V N 0.000 119.917 119.914 0.004 0.000 2.409 108 V HA 0.000 4.128 4.120 0.013 0.000 0.244 108 V CA 0.000 62.308 62.300 0.013 0.000 1.235 108 V CB 0.000 31.832 31.823 0.014 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556