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_O 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 0.000 174.724 174.700 0.040 0.000 1.109 26 T CA 0.000 62.119 62.100 0.031 0.000 1.349 26 T CB 0.000 68.887 68.868 0.031 0.000 0.612 27 L N 1.653 122.897 121.223 0.035 0.000 2.334 27 L HA 0.869 5.209 4.340 -0.001 0.000 0.275 27 L C 0.173 177.074 176.870 0.052 0.000 1.036 27 L CA -1.155 53.710 54.840 0.041 0.000 0.807 27 L CB 1.838 43.906 42.059 0.014 0.000 1.231 27 L HN 0.807 nan 8.230 nan 0.000 0.438 28 V N 0.233 120.193 119.914 0.076 0.000 2.960 28 V HA 0.657 4.777 4.120 -0.001 0.000 0.315 28 V C -0.643 175.510 176.094 0.099 0.000 1.087 28 V CA -0.941 61.407 62.300 0.080 0.000 0.982 28 V CB 1.919 33.783 31.823 0.069 0.000 1.039 28 V HN 0.817 nan 8.190 nan 0.000 0.437 29 R N 2.688 123.234 120.500 0.077 0.000 2.412 29 R HA 0.526 4.866 4.340 -0.001 0.000 0.304 29 R C -2.899 173.440 176.300 0.065 0.000 1.066 29 R CA -1.939 54.208 56.100 0.077 0.000 0.923 29 R CB 1.961 32.287 30.300 0.043 0.000 1.156 29 R HN 0.607 nan 8.270 nan 0.000 0.513 30 P HA -0.021 nan 4.420 nan 0.000 0.266 30 P C -0.687 176.617 177.300 0.007 0.000 1.195 30 P CA 0.088 63.199 63.100 0.019 0.000 0.768 30 P CB 0.640 32.341 31.700 0.001 0.000 0.838 31 K N 4.445 124.834 120.400 -0.018 0.000 2.187 31 K HA 0.059 4.379 4.320 -0.001 0.000 0.247 31 K C -1.515 175.068 176.600 -0.027 0.000 1.019 31 K CA -1.154 55.121 56.287 -0.020 0.000 0.893 31 K CB -0.526 31.956 32.500 -0.029 0.000 1.025 31 K HN 0.279 nan 8.250 nan 0.000 0.500 32 P HA -0.193 nan 4.420 nan 0.000 0.217 32 P C 1.099 178.376 177.300 -0.039 0.000 1.148 32 P CA 0.944 64.031 63.100 -0.023 0.000 0.828 32 P CB 0.196 31.886 31.700 -0.016 0.000 0.783 33 L N -1.064 120.130 121.223 -0.048 0.000 2.068 33 L HA -0.047 4.293 4.340 -0.001 0.000 0.204 33 L C 2.070 178.882 176.870 -0.098 0.000 1.076 33 L CA 1.626 56.429 54.840 -0.062 0.000 0.753 33 L CB -1.634 40.391 42.059 -0.057 0.000 0.910 33 L HN -0.138 nan 8.230 nan 0.000 0.439 34 L N -0.593 120.563 121.223 -0.111 0.000 2.012 34 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 34 L C 2.393 179.171 176.870 -0.154 0.000 1.073 34 L CA 1.986 56.735 54.840 -0.152 0.000 0.748 34 L CB -1.071 40.898 42.059 -0.149 0.000 0.891 34 L HN 0.392 nan 8.230 nan 0.000 0.431 35 L N -0.011 121.151 121.223 -0.101 0.000 2.012 35 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 35 L C 2.642 179.458 176.870 -0.090 0.000 1.073 35 L CA 2.264 57.056 54.840 -0.078 0.000 0.748 35 L CB -0.842 41.209 42.059 -0.013 0.000 0.891 35 L HN 0.394 nan 8.230 nan 0.000 0.431 36 K N -0.733 119.624 120.400 -0.073 0.000 2.077 36 K HA -0.287 4.033 4.320 -0.001 0.000 0.213 36 K C 2.247 178.793 176.600 -0.090 0.000 1.051 36 K CA 2.438 58.689 56.287 -0.061 0.000 0.929 36 K CB -0.496 31.977 32.500 -0.044 0.000 0.715 36 K HN 0.436 nan 8.250 nan 0.000 0.451 37 L N 0.991 122.115 121.223 -0.165 0.000 2.017 37 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 37 L C 2.171 178.895 176.870 -0.244 0.000 1.073 37 L CA 1.335 55.990 54.840 -0.308 0.000 0.745 37 L CB -0.186 41.568 42.059 -0.508 0.000 0.894 37 L HN 0.251 nan 8.230 nan 0.000 0.432 38 L N -0.479 120.598 121.223 -0.243 0.000 2.046 38 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 38 L C 2.566 179.263 176.870 -0.288 0.000 1.077 38 L CA 1.533 56.200 54.840 -0.288 0.000 0.747 38 L CB -0.578 41.222 42.059 -0.432 0.000 0.896 38 L HN 0.201 nan 8.230 nan 0.000 0.432 39 K N 0.009 120.299 120.400 -0.183 0.000 2.217 39 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 39 K C 2.293 178.867 176.600 -0.044 0.000 1.051 39 K CA 1.338 57.553 56.287 -0.119 0.000 0.952 39 K CB -0.105 32.360 32.500 -0.058 0.000 0.736 39 K HN 0.347 nan 8.250 nan 0.000 0.453 40 S N -0.039 115.664 115.700 0.005 0.000 2.474 40 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 40 S C 1.594 176.265 174.600 0.118 0.000 0.997 40 S CA 0.704 58.954 58.200 0.083 0.000 0.949 40 S CB 0.071 63.366 63.200 0.158 0.000 0.766 40 S HN 0.017 nan 8.310 nan 0.000 0.517 41 V N 0.620 120.604 119.914 0.116 0.000 3.427 41 V HA 0.527 4.647 4.120 -0.001 0.000 0.305 41 V C 1.521 177.687 176.094 0.120 0.000 1.412 41 V CA 0.425 62.821 62.300 0.161 0.000 1.086 41 V CB -0.273 31.730 31.823 0.300 0.000 0.964 41 V HN 0.739 nan 8.190 nan 0.000 0.439 42 G N 0.250 109.051 108.800 0.002 0.000 2.255 42 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.196 42 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.196 42 G C 0.445 175.278 174.900 -0.113 0.000 0.998 42 G CA -0.025 45.089 45.100 0.023 0.000 0.656 42 G HN 0.896 nan 8.290 nan 0.000 0.490 43 A N -0.017 122.477 122.820 -0.542 0.000 2.531 43 A HA 0.586 4.906 4.320 -0.001 0.000 0.236 43 A C 0.954 178.472 177.584 -0.109 0.000 1.062 43 A CA 1.710 53.400 52.037 -0.578 0.000 0.760 43 A CB 0.544 19.041 19.000 -0.838 0.000 0.995 43 A HN 0.573 nan 8.150 nan 0.000 0.501 44 Q N -0.113 119.705 119.800 0.030 0.000 2.245 44 Q HA 0.118 4.457 4.340 -0.001 0.000 0.236 44 Q C 0.298 176.306 176.000 0.014 0.000 0.842 44 Q CA 0.336 56.157 55.803 0.029 0.000 0.945 44 Q CB 0.221 28.982 28.738 0.039 0.000 1.122 44 Q HN 0.845 nan 8.270 nan 0.000 0.506 45 K N -1.351 119.052 120.400 0.006 0.000 2.331 45 K HA 0.385 4.704 4.320 -0.001 0.000 0.238 45 K C -0.492 176.050 176.600 -0.097 0.000 1.058 45 K CA -0.702 55.508 56.287 -0.128 0.000 0.871 45 K CB 0.968 33.299 32.500 -0.281 0.000 1.292 45 K HN -0.286 nan 8.250 nan 0.000 0.470 46 D N 0.482 120.805 120.400 -0.129 0.000 2.355 46 D HA -0.023 4.617 4.640 -0.001 0.000 0.206 46 D C 0.216 176.478 176.300 -0.064 0.000 1.010 46 D CA 0.926 54.907 54.000 -0.032 0.000 0.875 46 D CB 0.491 41.281 40.800 -0.017 0.000 0.966 46 D HN 0.725 nan 8.370 nan 0.000 0.512 47 T N -1.871 112.522 114.554 -0.267 0.000 2.887 47 T HA 0.634 4.984 4.350 -0.001 0.000 0.288 47 T C -0.876 173.529 174.700 -0.492 0.000 1.021 47 T CA -0.726 61.254 62.100 -0.200 0.000 1.000 47 T CB 1.913 70.729 68.868 -0.087 0.000 1.034 47 T HN -0.137 nan 8.240 nan 0.000 0.467 48 Y N 0.088 120.406 120.300 0.030 0.000 2.581 48 Y HA 0.562 5.112 4.550 -0.001 0.000 0.345 48 Y C 0.988 176.913 175.900 0.042 0.000 1.036 48 Y CA -1.122 57.010 58.100 0.053 0.000 1.042 48 Y CB 1.991 40.494 38.460 0.072 0.000 1.289 48 Y HN 0.999 nan 8.280 nan 0.000 0.471 49 T N -1.659 113.021 114.554 0.208 0.000 2.860 49 T HA 0.101 4.450 4.350 -0.001 0.000 0.299 49 T C 1.062 175.840 174.700 0.129 0.000 1.045 49 T CA -0.570 61.613 62.100 0.138 0.000 1.071 49 T CB 0.760 69.696 68.868 0.114 0.000 0.985 49 T HN 0.834 nan 8.240 nan 0.000 0.537 50 M N 1.314 120.945 119.600 0.052 0.000 2.108 50 M HA -0.021 4.459 4.480 -0.001 0.000 0.261 50 M C 2.118 178.405 176.300 -0.021 0.000 1.066 50 M CA 1.844 57.137 55.300 -0.013 0.000 1.107 50 M CB -0.741 31.823 32.600 -0.061 0.000 1.356 50 M HN 0.756 nan 8.290 nan 0.000 0.406 51 K N -0.225 120.170 120.400 -0.009 0.000 2.103 51 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 51 K C 1.983 178.592 176.600 0.015 0.000 1.048 51 K CA 1.910 58.150 56.287 -0.078 0.000 0.930 51 K CB -0.248 32.244 32.500 -0.012 0.000 0.716 51 K HN 0.553 nan 8.250 nan 0.000 0.444 52 E N 0.168 120.489 120.200 0.200 0.000 2.072 52 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 52 E C 2.003 178.731 176.600 0.213 0.000 0.985 52 E CA 0.999 57.591 56.400 0.320 0.000 0.801 52 E CB 0.108 30.064 29.700 0.428 0.000 0.750 52 E HN 0.033 nan 8.360 nan 0.000 0.452 53 V N 1.420 121.381 119.914 0.079 0.000 2.343 53 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 53 V C 2.283 178.371 176.094 -0.011 0.000 1.051 53 V CA 1.476 63.745 62.300 -0.052 0.000 1.036 53 V CB -0.382 31.378 31.823 -0.104 0.000 0.654 53 V HN 0.263 nan 8.190 nan 0.000 0.451 54 L N -1.772 119.419 121.223 -0.055 0.000 2.109 54 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 54 L C 2.404 179.232 176.870 -0.069 0.000 1.086 54 L CA 1.307 56.084 54.840 -0.105 0.000 0.760 54 L CB -0.505 41.434 42.059 -0.200 0.000 0.910 54 L HN 0.214 nan 8.230 nan 0.000 0.437 55 F N -0.595 119.337 119.950 -0.031 0.000 2.043 55 F HA -0.293 4.233 4.527 -0.001 0.000 0.297 55 F C 2.405 178.165 175.800 -0.067 0.000 1.121 55 F CA 1.676 59.624 58.000 -0.086 0.000 1.199 55 F CB -0.966 37.930 39.000 -0.175 0.000 0.968 55 F HN -0.030 nan 8.300 nan 0.000 0.478 56 Y N -0.865 119.541 120.300 0.175 0.000 2.293 56 Y HA -0.136 4.413 4.550 -0.001 0.000 0.291 56 Y C 2.194 178.146 175.900 0.085 0.000 1.137 56 Y CA 0.792 58.947 58.100 0.091 0.000 1.202 56 Y CB -0.789 37.662 38.460 -0.016 0.000 0.990 56 Y HN 0.029 nan 8.280 nan 0.000 0.537 57 L N -0.308 121.030 121.223 0.192 0.000 2.027 57 L HA -0.008 4.332 4.340 -0.001 0.000 0.206 57 L C 2.420 179.421 176.870 0.218 0.000 1.074 57 L CA 2.189 57.119 54.840 0.149 0.000 0.745 57 L CB -1.211 40.879 42.059 0.052 0.000 0.898 57 L HN 0.156 nan 8.230 nan 0.000 0.433 58 G N -1.166 107.729 108.800 0.158 0.000 2.446 58 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.217 58 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.217 58 G C 1.508 176.510 174.900 0.170 0.000 1.168 58 G CA 0.895 46.077 45.100 0.138 0.000 0.771 58 G HN 0.562 nan 8.290 nan 0.000 0.551 59 Q N -1.003 118.913 119.800 0.193 0.000 2.084 59 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 59 Q C 2.200 178.335 176.000 0.225 0.000 0.978 59 Q CA 1.597 57.511 55.803 0.186 0.000 0.844 59 Q CB -0.413 28.443 28.738 0.195 0.000 0.898 59 Q HN 0.584 nan 8.270 nan 0.000 0.426 60 Y N 0.809 121.195 120.300 0.144 0.000 2.081 60 Y HA -0.282 4.268 4.550 -0.001 0.000 0.280 60 Y C 1.845 177.822 175.900 0.129 0.000 1.163 60 Y CA 2.231 60.407 58.100 0.127 0.000 1.135 60 Y CB -0.266 38.266 38.460 0.119 0.000 0.970 60 Y HN 0.153 nan 8.280 nan 0.000 0.498 61 I N -0.300 120.441 120.570 0.285 0.000 2.208 61 I HA -0.391 3.779 4.170 -0.001 0.000 0.245 61 I C 2.487 178.708 176.117 0.174 0.000 1.097 61 I CA 1.821 63.237 61.300 0.194 0.000 1.363 61 I CB -0.408 37.739 38.000 0.246 0.000 1.051 61 I HN 0.359 nan 8.210 nan 0.000 0.413 62 M N -0.307 119.404 119.600 0.184 0.000 2.156 62 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 62 M C 2.394 178.785 176.300 0.152 0.000 1.067 62 M CA 1.780 57.226 55.300 0.244 0.000 1.131 62 M CB -0.606 32.062 32.600 0.113 0.000 1.368 62 M HN 0.218 nan 8.290 nan 0.000 0.416 63 T N 0.612 115.203 114.554 0.062 0.000 2.684 63 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 63 T C 1.683 176.337 174.700 -0.076 0.000 1.036 63 T CA 1.177 63.278 62.100 0.001 0.000 1.148 63 T CB -0.179 68.691 68.868 0.002 0.000 0.863 63 T HN 0.330 nan 8.240 nan 0.000 0.436 64 K N 0.476 120.764 120.400 -0.186 0.000 2.487 64 K HA 0.166 4.485 4.320 -0.001 0.000 0.192 64 K C 0.231 176.745 176.600 -0.144 0.000 1.027 64 K CA -0.022 56.121 56.287 -0.240 0.000 1.054 64 K CB 0.153 32.359 32.500 -0.491 0.000 0.824 64 K HN 0.260 nan 8.250 nan 0.000 0.510 65 R N 0.222 120.666 120.500 -0.093 0.000 3.416 65 R HA -0.173 4.166 4.340 -0.001 0.000 0.263 65 R C 0.624 176.775 176.300 -0.248 0.000 1.053 65 R CA 0.132 56.112 56.100 -0.200 0.000 0.705 65 R CB -2.241 27.935 30.300 -0.206 0.000 1.124 65 R HN 0.215 nan 8.270 nan 0.000 0.444 66 L N -0.202 120.957 121.223 -0.107 0.000 2.529 66 L HA 0.063 4.403 4.340 -0.001 0.000 0.223 66 L C 1.078 177.913 176.870 -0.059 0.000 1.113 66 L CA -0.037 54.778 54.840 -0.043 0.000 0.861 66 L CB -0.132 41.936 42.059 0.016 0.000 1.012 66 L HN 0.276 nan 8.230 nan 0.000 0.461 67 Y N -0.830 119.413 120.300 -0.095 0.000 2.326 67 Y HA 0.318 4.867 4.550 -0.001 0.000 0.333 67 Y C 0.115 175.972 175.900 -0.072 0.000 1.240 67 Y CA -1.832 56.164 58.100 -0.173 0.000 1.365 67 Y CB -0.047 38.332 38.460 -0.135 0.000 1.289 67 Y HN -0.084 nan 8.280 nan 0.000 0.548 68 D N 2.278 122.661 120.400 -0.027 0.000 2.371 68 D HA 0.041 4.681 4.640 -0.001 0.000 0.256 68 D C 0.480 176.842 176.300 0.103 0.000 1.193 68 D CA 0.007 54.052 54.000 0.075 0.000 0.881 68 D CB 0.993 41.834 40.800 0.067 0.000 1.143 68 D HN 0.711 nan 8.370 nan 0.000 0.473 69 E N 2.646 122.840 120.200 -0.009 0.000 2.147 69 E HA -0.249 4.101 4.350 -0.001 0.000 0.199 69 E C 1.243 177.903 176.600 0.101 0.000 1.005 69 E CA 1.713 58.146 56.400 0.055 0.000 0.810 69 E CB 0.071 29.759 29.700 -0.020 0.000 0.736 69 E HN 0.551 nan 8.360 nan 0.000 0.460 70 K N -0.710 119.731 120.400 0.069 0.000 2.313 70 K HA 0.143 4.463 4.320 -0.001 0.000 0.197 70 K C 0.390 177.029 176.600 0.064 0.000 1.061 70 K CA 0.289 56.611 56.287 0.059 0.000 0.980 70 K CB 0.598 33.121 32.500 0.038 0.000 0.888 70 K HN -0.038 nan 8.250 nan 0.000 0.502 71 Q N 1.525 121.355 119.800 0.050 0.000 2.607 71 Q HA 0.170 4.510 4.340 -0.001 0.000 0.247 71 Q C -0.225 175.762 176.000 -0.022 0.000 1.033 71 Q CA 0.004 55.824 55.803 0.028 0.000 0.769 71 Q CB 1.698 30.417 28.738 -0.032 0.000 1.169 71 Q HN 0.261 nan 8.270 nan 0.000 0.508 72 Q N -0.200 119.648 119.800 0.079 0.000 2.482 72 Q HA -0.103 4.236 4.340 -0.001 0.000 0.209 72 Q C 1.057 177.060 176.000 0.006 0.000 0.961 72 Q CA 0.708 56.548 55.803 0.061 0.000 0.945 72 Q CB 0.034 28.802 28.738 0.051 0.000 1.012 72 Q HN 0.687 nan 8.270 nan 0.000 0.515 73 H N -1.734 117.296 119.070 -0.068 0.000 2.548 73 H HA 0.168 4.724 4.556 -0.001 0.000 0.268 73 H C 0.286 175.497 175.328 -0.195 0.000 0.975 73 H CA -0.179 55.809 56.048 -0.099 0.000 1.195 73 H CB -0.009 29.717 29.762 -0.059 0.000 1.397 73 H HN 0.040 nan 8.280 nan 0.000 0.572 74 I N 2.311 122.494 120.570 -0.644 0.000 2.352 74 I HA 0.146 4.316 4.170 -0.001 0.000 0.290 74 I C -0.630 175.015 176.117 -0.786 0.000 1.036 74 I CA -0.623 60.243 61.300 -0.723 0.000 1.336 74 I CB 1.485 39.048 38.000 -0.728 0.000 1.407 74 I HN 0.045 nan 8.210 nan 0.000 0.497 75 V N 7.221 126.538 119.914 -0.996 0.000 2.495 75 V HA 0.341 4.461 4.120 -0.001 0.000 0.298 75 V C -0.849 174.671 176.094 -0.956 0.000 1.031 75 V CA -0.780 60.942 62.300 -0.964 0.000 0.871 75 V CB 1.381 32.458 31.823 -1.242 0.000 0.988 75 V HN 0.361 nan 8.190 nan 0.000 0.432 76 Y N 3.085 123.219 120.300 -0.275 0.000 2.335 76 Y HA 0.443 4.992 4.550 -0.001 0.000 0.339 76 Y C 0.991 176.850 175.900 -0.068 0.000 0.987 76 Y CA -0.950 57.054 58.100 -0.160 0.000 1.140 76 Y CB 1.215 39.600 38.460 -0.124 0.000 1.173 76 Y HN 0.804 nan 8.280 nan 0.000 0.486 77 C N -1.532 117.846 119.300 0.129 0.000 3.642 77 C HA 0.318 4.778 4.460 -0.001 0.000 0.305 77 C C 0.937 176.021 174.990 0.156 0.000 1.492 77 C CA -0.673 58.448 59.018 0.172 0.000 1.809 77 C CB -0.791 27.106 27.740 0.261 0.000 2.639 77 C HN 0.758 nan 8.230 nan 0.000 0.672 78 S N 2.539 118.314 115.700 0.125 0.000 2.558 78 S HA 0.149 4.618 4.470 -0.001 0.000 0.288 78 S C 0.674 175.322 174.600 0.081 0.000 1.318 78 S CA 0.462 58.718 58.200 0.095 0.000 1.056 78 S CB -0.195 63.046 63.200 0.068 0.000 0.853 78 S HN 0.709 nan 8.310 nan 0.000 0.505 79 N N 1.853 120.596 118.700 0.073 0.000 2.721 79 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 79 N C -0.906 174.652 175.510 0.080 0.000 1.072 79 N CA 1.568 54.656 53.050 0.063 0.000 0.710 79 N CB -1.399 37.112 38.487 0.040 0.000 0.993 79 N HN 0.810 nan 8.380 nan 0.000 0.547 80 D N -1.374 119.093 120.400 0.111 0.000 2.547 80 D HA 0.466 5.106 4.640 -0.001 0.000 0.231 80 D C 1.408 177.799 176.300 0.151 0.000 1.099 80 D CA -0.770 53.319 54.000 0.149 0.000 0.901 80 D CB 1.061 41.978 40.800 0.195 0.000 1.478 80 D HN -0.077 nan 8.370 nan 0.000 0.471 81 L N 1.457 122.777 121.223 0.161 0.000 2.081 81 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 81 L C 2.129 179.060 176.870 0.103 0.000 1.080 81 L CA 0.687 55.586 54.840 0.099 0.000 0.754 81 L CB -0.465 41.624 42.059 0.051 0.000 0.893 81 L HN 0.518 nan 8.230 nan 0.000 0.433 82 L N 0.293 121.635 121.223 0.198 0.000 2.083 82 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 82 L C 2.387 179.457 176.870 0.333 0.000 1.083 82 L CA 2.014 57.019 54.840 0.274 0.000 0.752 82 L CB -0.992 41.328 42.059 0.435 0.000 0.899 82 L HN 0.160 nan 8.230 nan 0.000 0.433 83 G N -1.561 107.395 108.800 0.259 0.000 2.422 83 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 83 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 83 G C 1.233 176.235 174.900 0.169 0.000 1.140 83 G CA 0.697 45.934 45.100 0.229 0.000 0.775 83 G HN 0.376 nan 8.290 nan 0.000 0.545 84 D N 0.735 121.206 120.400 0.118 0.000 2.104 84 D HA -0.084 4.555 4.640 -0.001 0.000 0.194 84 D C 2.597 178.916 176.300 0.032 0.000 0.994 84 D CA 0.627 54.666 54.000 0.064 0.000 0.830 84 D CB -0.248 40.576 40.800 0.039 0.000 0.959 84 D HN 0.303 nan 8.370 nan 0.000 0.452 85 L N -0.716 120.512 121.223 0.009 0.000 2.072 85 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 85 L C 2.240 179.006 176.870 -0.173 0.000 1.079 85 L CA 0.708 55.480 54.840 -0.114 0.000 0.752 85 L CB -0.291 41.645 42.059 -0.205 0.000 0.906 85 L HN -0.065 nan 8.230 nan 0.000 0.436 86 F N 0.058 119.969 119.950 -0.065 0.000 2.558 86 F HA 0.074 4.600 4.527 -0.001 0.000 0.298 86 F C 2.005 177.791 175.800 -0.024 0.000 1.119 86 F CA 0.846 58.796 58.000 -0.082 0.000 1.451 86 F CB -0.526 38.407 39.000 -0.111 0.000 1.091 86 F HN 0.196 nan 8.300 nan 0.000 0.563 87 G N 0.808 109.697 108.800 0.148 0.000 2.219 87 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.271 87 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.271 87 G C 0.312 175.290 174.900 0.131 0.000 0.991 87 G CA 0.646 45.810 45.100 0.108 0.000 0.685 87 G HN 0.529 nan 8.290 nan 0.000 0.531 88 V N -3.999 116.028 119.914 0.189 0.000 2.881 88 V HA 0.850 4.969 4.120 -0.001 0.000 0.316 88 V C -0.703 175.481 176.094 0.151 0.000 1.070 88 V CA -1.345 61.049 62.300 0.157 0.000 0.976 88 V CB 1.865 33.782 31.823 0.158 0.000 1.038 88 V HN -0.064 nan 8.190 nan 0.000 0.446 89 P HA 0.070 nan 4.420 nan 0.000 0.218 89 P C 0.364 177.729 177.300 0.107 0.000 1.152 89 P CA 1.076 64.241 63.100 0.107 0.000 0.826 89 P CB 0.144 31.895 31.700 0.085 0.000 0.790 90 S N -0.825 114.918 115.700 0.073 0.000 2.607 90 S HA 0.704 5.173 4.470 -0.001 0.000 0.273 90 S C -0.829 173.760 174.600 -0.018 0.000 1.148 90 S CA -0.855 57.313 58.200 -0.054 0.000 0.833 90 S CB 1.535 64.663 63.200 -0.120 0.000 1.130 90 S HN 0.149 nan 8.310 nan 0.000 0.470 91 F N -1.279 118.495 119.950 -0.294 0.000 2.613 91 F HA 0.873 5.399 4.527 -0.001 0.000 0.310 91 F C -0.367 175.283 175.800 -0.250 0.000 1.085 91 F CA -0.975 56.854 58.000 -0.286 0.000 0.945 91 F CB 1.531 40.242 39.000 -0.483 0.000 1.298 91 F HN 0.622 nan 8.300 nan 0.000 0.455 92 S N 1.127 116.811 115.700 -0.027 0.000 2.508 92 S HA 0.402 4.872 4.470 -0.001 0.000 0.284 92 S C 0.591 175.271 174.600 0.133 0.000 1.192 92 S CA -0.580 57.609 58.200 -0.018 0.000 1.070 92 S CB 1.485 64.768 63.200 0.138 0.000 1.004 92 S HN 0.661 nan 8.310 nan 0.000 0.493 93 V N 6.067 126.035 119.914 0.091 0.000 2.867 93 V HA -0.099 4.020 4.120 -0.001 0.000 0.260 93 V C 2.093 178.325 176.094 0.231 0.000 1.099 93 V CA 1.598 63.996 62.300 0.164 0.000 1.122 93 V CB -0.649 31.224 31.823 0.084 0.000 0.708 93 V HN 0.822 nan 8.190 nan 0.000 0.490 94 K N 0.253 120.770 120.400 0.194 0.000 2.439 94 K HA -0.039 4.280 4.320 -0.001 0.000 0.197 94 K C 0.584 177.260 176.600 0.127 0.000 1.041 94 K CA 0.475 56.834 56.287 0.119 0.000 0.970 94 K CB -0.011 32.483 32.500 -0.011 0.000 0.773 94 K HN 0.582 nan 8.250 nan 0.000 0.479 95 E N 1.023 121.339 120.200 0.192 0.000 1.964 95 E HA 0.041 4.391 4.350 -0.001 0.000 0.264 95 E C 0.116 176.829 176.600 0.188 0.000 1.120 95 E CA -0.124 56.368 56.400 0.154 0.000 1.061 95 E CB 0.176 29.962 29.700 0.143 0.000 1.190 95 E HN 0.375 nan 8.360 nan 0.000 0.459 96 H N 1.148 120.213 119.070 -0.009 0.000 2.321 96 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 96 H C 2.337 177.603 175.328 -0.102 0.000 1.087 96 H CA 0.931 56.909 56.048 -0.117 0.000 1.319 96 H CB 0.333 30.115 29.762 0.033 0.000 1.379 96 H HN 0.250 nan 8.280 nan 0.000 0.501 97 R N 1.714 122.348 120.500 0.223 0.000 2.080 97 R HA -0.155 4.184 4.340 -0.001 0.000 0.236 97 R C 2.371 178.761 176.300 0.150 0.000 1.137 97 R CA 1.793 58.039 56.100 0.243 0.000 0.943 97 R CB -0.082 30.327 30.300 0.182 0.000 0.846 97 R HN 0.142 nan 8.270 nan 0.000 0.431 98 K N 0.298 120.763 120.400 0.108 0.000 2.160 98 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 98 K C 1.948 178.595 176.600 0.078 0.000 1.047 98 K CA 1.756 58.105 56.287 0.103 0.000 0.930 98 K CB -0.087 32.493 32.500 0.133 0.000 0.720 98 K HN 0.289 nan 8.250 nan 0.000 0.450 99 I N -0.132 120.434 120.570 -0.007 0.000 2.193 99 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 99 I C 1.816 177.809 176.117 -0.207 0.000 1.084 99 I CA 1.169 62.404 61.300 -0.109 0.000 1.365 99 I CB -0.376 37.495 38.000 -0.215 0.000 1.064 99 I HN 0.175 nan 8.210 nan 0.000 0.410 100 Y N 0.809 121.100 120.300 -0.013 0.000 2.224 100 Y HA -0.244 4.305 4.550 -0.001 0.000 0.289 100 Y C 2.868 178.788 175.900 0.033 0.000 1.146 100 Y CA 1.310 59.391 58.100 -0.032 0.000 1.182 100 Y CB -1.094 37.425 38.460 0.099 0.000 0.983 100 Y HN 0.110 nan 8.280 nan 0.000 0.524 101 T N 0.830 115.492 114.554 0.180 0.000 2.652 101 T HA -0.283 4.067 4.350 -0.001 0.000 0.267 101 T C 2.022 176.702 174.700 -0.034 0.000 1.039 101 T CA 1.602 63.770 62.100 0.112 0.000 1.153 101 T CB -0.379 68.530 68.868 0.068 0.000 0.863 101 T HN 0.291 nan 8.240 nan 0.000 0.428 102 M N 0.900 120.365 119.600 -0.226 0.000 2.082 102 M HA -0.103 4.376 4.480 -0.001 0.000 0.258 102 M C 2.139 178.240 176.300 -0.332 0.000 1.069 102 M CA 1.764 56.784 55.300 -0.466 0.000 1.102 102 M CB -0.889 31.014 32.600 -1.163 0.000 1.336 102 M HN 0.292 nan 8.290 nan 0.000 0.404 103 I N -1.004 119.398 120.570 -0.279 0.000 2.113 103 I HA -0.365 3.805 4.170 -0.001 0.000 0.238 103 I C 2.233 178.242 176.117 -0.179 0.000 1.070 103 I CA 1.620 62.765 61.300 -0.257 0.000 1.332 103 I CB -0.853 36.967 38.000 -0.301 0.000 1.044 103 I HN 0.229 nan 8.210 nan 0.000 0.402 104 Y N 0.795 121.065 120.300 -0.050 0.000 2.256 104 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 104 Y C 2.455 178.325 175.900 -0.051 0.000 1.155 104 Y CA 1.016 59.095 58.100 -0.035 0.000 1.203 104 Y CB -0.185 38.265 38.460 -0.016 0.000 0.980 104 Y HN 0.062 nan 8.280 nan 0.000 0.530 105 R N 0.086 120.629 120.500 0.071 0.000 2.313 105 R HA 0.012 4.351 4.340 -0.001 0.000 0.199 105 R C 0.105 176.390 176.300 -0.026 0.000 0.958 105 R CA 0.340 56.449 56.100 0.015 0.000 1.047 105 R CB -0.068 30.221 30.300 -0.018 0.000 0.955 105 R HN 0.312 nan 8.270 nan 0.000 0.481 106 N N 0.710 119.382 118.700 -0.047 0.000 2.541 106 N HA 0.199 4.939 4.740 -0.001 0.000 0.297 106 N C -1.012 174.472 175.510 -0.044 0.000 1.503 106 N CA 0.068 53.077 53.050 -0.069 0.000 0.919 106 N CB 1.002 39.412 38.487 -0.129 0.000 1.305 106 N HN 0.040 nan 8.380 nan 0.000 0.501 107 L N 0.551 121.771 121.223 -0.005 0.000 2.386 107 L HA 0.532 4.872 4.340 -0.001 0.000 0.271 107 L C 0.598 177.481 176.870 0.022 0.000 0.993 107 L CA -0.894 53.956 54.840 0.017 0.000 0.819 107 L CB 2.307 44.395 42.059 0.048 0.000 1.294 107 L HN -0.268 nan 8.230 nan 0.000 0.414 108 V N 0.000 119.926 119.914 0.021 0.000 2.409 108 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 108 V CA 0.000 62.310 62.300 0.017 0.000 1.235 108 V CB 0.000 31.832 31.823 0.015 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556