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_G DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLVV 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 0.000 174.738 174.700 0.063 0.000 1.109 26 T CA 0.000 62.131 62.100 0.051 0.000 1.349 26 T CB 0.000 68.903 68.868 0.058 0.000 0.612 27 L N 2.388 123.645 121.223 0.056 0.000 2.325 27 L HA 0.890 5.219 4.340 -0.018 0.000 0.278 27 L C 0.284 177.203 176.870 0.081 0.000 1.023 27 L CA -1.281 53.596 54.840 0.061 0.000 0.811 27 L CB 1.623 43.698 42.059 0.028 0.000 1.249 27 L HN 0.584 nan 8.230 nan 0.000 0.431 28 V N 0.508 120.487 119.914 0.108 0.000 2.769 28 V HA 0.614 4.723 4.120 -0.018 0.000 0.312 28 V C -0.391 175.776 176.094 0.122 0.000 1.058 28 V CA -0.906 61.466 62.300 0.119 0.000 0.952 28 V CB 1.866 33.762 31.823 0.122 0.000 1.019 28 V HN 0.836 nan 8.190 nan 0.000 0.445 29 R N 3.102 123.665 120.500 0.104 0.000 2.312 29 R HA 0.500 4.829 4.340 -0.018 0.000 0.310 29 R C -2.771 173.586 176.300 0.094 0.000 1.064 29 R CA -2.050 54.108 56.100 0.096 0.000 0.983 29 R CB 1.580 31.917 30.300 0.061 0.000 1.139 29 R HN 0.604 nan 8.270 nan 0.000 0.536 30 P HA -0.064 nan 4.420 nan 0.000 0.265 30 P C -0.615 176.710 177.300 0.042 0.000 1.187 30 P CA 0.234 63.368 63.100 0.057 0.000 0.766 30 P CB 0.637 32.358 31.700 0.035 0.000 0.820 31 K N 4.239 124.654 120.400 0.026 0.000 2.132 31 K HA 0.094 4.403 4.320 -0.018 0.000 0.240 31 K C -1.537 175.064 176.600 0.002 0.000 1.036 31 K CA -1.159 55.139 56.287 0.018 0.000 0.888 31 K CB -0.577 31.936 32.500 0.021 0.000 1.071 31 K HN 0.275 nan 8.250 nan 0.000 0.502 32 P HA -0.081 nan 4.420 nan 0.000 0.217 32 P C 1.028 178.311 177.300 -0.028 0.000 1.151 32 P CA 1.157 64.252 63.100 -0.009 0.000 0.828 32 P CB 0.169 31.867 31.700 -0.004 0.000 0.788 33 L N -1.518 119.685 121.223 -0.033 0.000 2.027 33 L HA -0.156 4.173 4.340 -0.018 0.000 0.206 33 L C 2.365 179.171 176.870 -0.107 0.000 1.074 33 L CA 0.963 55.767 54.840 -0.060 0.000 0.745 33 L CB -1.219 40.811 42.059 -0.049 0.000 0.898 33 L HN -0.022 nan 8.230 nan 0.000 0.433 34 L N -0.048 121.115 121.223 -0.101 0.000 2.013 34 L HA -0.245 4.084 4.340 -0.018 0.000 0.212 34 L C 2.406 179.185 176.870 -0.153 0.000 1.073 34 L CA 1.690 56.443 54.840 -0.145 0.000 0.753 34 L CB -0.655 41.344 42.059 -0.100 0.000 0.890 34 L HN 0.106 nan 8.230 nan 0.000 0.432 35 L N -0.006 121.164 121.223 -0.089 0.000 1.990 35 L HA -0.281 4.048 4.340 -0.018 0.000 0.213 35 L C 2.638 179.454 176.870 -0.090 0.000 1.072 35 L CA 2.244 57.044 54.840 -0.065 0.000 0.755 35 L CB -0.911 41.147 42.059 -0.001 0.000 0.889 35 L HN 0.401 nan 8.230 nan 0.000 0.432 36 K N -0.776 119.576 120.400 -0.081 0.000 2.044 36 K HA -0.257 4.052 4.320 -0.018 0.000 0.210 36 K C 2.270 178.802 176.600 -0.112 0.000 1.049 36 K CA 2.231 58.472 56.287 -0.076 0.000 0.927 36 K CB -0.408 32.056 32.500 -0.060 0.000 0.713 36 K HN 0.452 nan 8.250 nan 0.000 0.443 37 L N 1.021 122.122 121.223 -0.203 0.000 2.017 37 L HA -0.185 4.144 4.340 -0.018 0.000 0.208 37 L C 2.174 178.896 176.870 -0.246 0.000 1.073 37 L CA 1.200 55.830 54.840 -0.349 0.000 0.745 37 L CB -0.215 41.466 42.059 -0.630 0.000 0.894 37 L HN 0.217 nan 8.230 nan 0.000 0.432 38 L N -0.054 121.019 121.223 -0.250 0.000 1.989 38 L HA -0.279 4.050 4.340 -0.018 0.000 0.211 38 L C 2.678 179.405 176.870 -0.239 0.000 1.071 38 L CA 1.746 56.426 54.840 -0.265 0.000 0.749 38 L CB -0.684 41.115 42.059 -0.433 0.000 0.890 38 L HN 0.210 nan 8.230 nan 0.000 0.431 39 K N -0.009 120.289 120.400 -0.170 0.000 2.160 39 K HA -0.186 4.123 4.320 -0.018 0.000 0.206 39 K C 2.295 178.872 176.600 -0.038 0.000 1.047 39 K CA 1.709 57.935 56.287 -0.102 0.000 0.930 39 K CB -0.248 32.220 32.500 -0.053 0.000 0.720 39 K HN 0.428 nan 8.250 nan 0.000 0.450 40 S N 0.371 116.072 115.700 0.003 0.000 2.474 40 S HA -0.069 4.390 4.470 -0.018 0.000 0.235 40 S C 1.555 176.219 174.600 0.108 0.000 0.997 40 S CA 0.953 59.195 58.200 0.071 0.000 0.949 40 S CB -0.200 63.078 63.200 0.129 0.000 0.766 40 S HN 0.153 nan 8.310 nan 0.000 0.517 41 V N -3.087 116.901 119.914 0.124 0.000 3.121 41 V HA 0.792 4.901 4.120 -0.018 0.000 0.344 41 V C 1.116 177.319 176.094 0.181 0.000 1.390 41 V CA -0.163 62.240 62.300 0.171 0.000 1.177 41 V CB -0.715 31.265 31.823 0.262 0.000 1.163 41 V HN 0.680 nan 8.190 nan 0.000 0.484 42 G N -0.236 108.602 108.800 0.063 0.000 2.148 42 G HA2 0.017 3.966 3.960 -0.018 0.000 0.203 42 G HA3 0.017 3.966 3.960 -0.018 0.000 0.203 42 G C 0.368 175.234 174.900 -0.058 0.000 0.993 42 G CA 0.040 45.181 45.100 0.068 0.000 0.661 42 G HN 1.620 nan 8.290 nan 0.000 0.518 43 A N -0.293 122.280 122.820 -0.412 0.000 2.425 43 A HA 0.685 4.994 4.320 -0.018 0.000 0.249 43 A C 0.995 178.504 177.584 -0.125 0.000 1.084 43 A CA 0.984 52.685 52.037 -0.560 0.000 0.781 43 A CB 0.414 18.894 19.000 -0.866 0.000 1.019 43 A HN 0.455 nan 8.150 nan 0.000 0.490 44 Q N 0.185 119.983 119.800 -0.003 0.000 2.185 44 Q HA 0.124 4.454 4.340 -0.018 0.000 0.234 44 Q C -0.052 175.943 176.000 -0.009 0.000 0.819 44 Q CA 0.259 56.067 55.803 0.009 0.000 0.961 44 Q CB 0.645 29.396 28.738 0.021 0.000 1.140 44 Q HN 0.727 nan 8.270 nan 0.000 0.492 45 K N -0.002 120.383 120.400 -0.025 0.000 2.258 45 K HA 0.206 4.516 4.320 -0.018 0.000 0.236 45 K C -0.167 176.311 176.600 -0.203 0.000 1.008 45 K CA -0.536 55.607 56.287 -0.241 0.000 0.869 45 K CB 1.202 33.328 32.500 -0.622 0.000 1.171 45 K HN -0.191 nan 8.250 nan 0.000 0.447 46 D N 0.093 120.355 120.400 -0.231 0.000 2.338 46 D HA -0.013 4.616 4.640 -0.018 0.000 0.208 46 D C -0.005 176.231 176.300 -0.107 0.000 0.997 46 D CA 0.942 54.886 54.000 -0.092 0.000 0.880 46 D CB 0.588 41.350 40.800 -0.064 0.000 0.980 46 D HN 0.637 nan 8.370 nan 0.000 0.509 47 T N -2.245 112.103 114.554 -0.343 0.000 2.900 47 T HA 0.663 5.002 4.350 -0.018 0.000 0.295 47 T C -0.890 173.501 174.700 -0.515 0.000 1.044 47 T CA -0.800 61.167 62.100 -0.221 0.000 0.995 47 T CB 1.931 70.735 68.868 -0.106 0.000 1.072 47 T HN -0.135 nan 8.240 nan 0.000 0.473 48 Y N -0.145 120.176 120.300 0.034 0.000 2.615 48 Y HA 0.615 5.174 4.550 0.015 0.000 0.341 48 Y C 0.863 176.797 175.900 0.057 0.000 1.089 48 Y CA -1.141 56.993 58.100 0.056 0.000 1.049 48 Y CB 1.941 40.441 38.460 0.066 0.000 1.296 48 Y HN 0.985 nan 8.280 nan 0.000 0.470 49 T N -1.515 113.185 114.554 0.243 0.000 2.849 49 T HA 0.148 4.487 4.350 -0.018 0.000 0.284 49 T C 1.046 175.839 174.700 0.153 0.000 1.004 49 T CA -0.753 61.443 62.100 0.161 0.000 1.021 49 T CB 0.691 69.640 68.868 0.135 0.000 1.013 49 T HN 0.582 nan 8.240 nan 0.000 0.527 50 M N 1.062 120.716 119.600 0.090 0.000 2.213 50 M HA -0.049 4.420 4.480 -0.018 0.000 0.263 50 M C 2.375 178.676 176.300 0.001 0.000 1.062 50 M CA 1.600 56.921 55.300 0.035 0.000 1.105 50 M CB -1.093 31.531 32.600 0.040 0.000 1.385 50 M HN 0.881 nan 8.290 nan 0.000 0.417 51 K N 0.709 121.113 120.400 0.006 0.000 2.097 51 K HA -0.171 4.138 4.320 -0.018 0.000 0.206 51 K C 1.451 178.004 176.600 -0.079 0.000 1.049 51 K CA 1.581 57.802 56.287 -0.111 0.000 0.933 51 K CB -0.504 31.952 32.500 -0.073 0.000 0.717 51 K HN 0.373 nan 8.250 nan 0.000 0.442 52 E N 0.926 121.226 120.200 0.167 0.000 2.072 52 E HA -0.105 4.234 4.350 -0.018 0.000 0.191 52 E C 2.160 178.882 176.600 0.204 0.000 0.985 52 E CA 1.209 57.804 56.400 0.325 0.000 0.801 52 E CB -0.077 29.892 29.700 0.448 0.000 0.750 52 E HN 0.074 nan 8.360 nan 0.000 0.452 53 V N 1.084 121.035 119.914 0.061 0.000 2.231 53 V HA -0.297 3.812 4.120 -0.018 0.000 0.250 53 V C 2.200 178.261 176.094 -0.056 0.000 1.058 53 V CA 1.718 63.975 62.300 -0.071 0.000 1.022 53 V CB -0.385 31.378 31.823 -0.101 0.000 0.640 53 V HN 0.229 nan 8.190 nan 0.000 0.445 54 L N -1.601 119.553 121.223 -0.116 0.000 2.201 54 L HA -0.079 4.250 4.340 -0.018 0.000 0.212 54 L C 2.078 178.872 176.870 -0.127 0.000 1.105 54 L CA 1.653 56.389 54.840 -0.173 0.000 0.775 54 L CB -0.758 41.147 42.059 -0.255 0.000 0.913 54 L HN 0.193 nan 8.230 nan 0.000 0.440 55 F N -1.519 118.407 119.950 -0.040 0.000 2.051 55 F HA -0.230 4.284 4.527 -0.022 0.000 0.296 55 F C 2.357 178.092 175.800 -0.109 0.000 1.122 55 F CA 1.401 59.340 58.000 -0.101 0.000 1.201 55 F CB -1.171 37.722 39.000 -0.178 0.000 0.978 55 F HN -0.027 nan 8.300 nan 0.000 0.472 56 Y N -0.528 119.866 120.300 0.158 0.000 2.274 56 Y HA -0.197 4.337 4.550 -0.026 0.000 0.290 56 Y C 2.295 178.226 175.900 0.052 0.000 1.145 56 Y CA 1.046 59.183 58.100 0.062 0.000 1.203 56 Y CB -0.816 37.618 38.460 -0.044 0.000 0.984 56 Y HN 0.023 nan 8.280 nan 0.000 0.533 57 L N -0.322 120.991 121.223 0.150 0.000 2.056 57 L HA -0.022 4.308 4.340 -0.018 0.000 0.207 57 L C 2.357 179.319 176.870 0.153 0.000 1.078 57 L CA 2.178 57.070 54.840 0.087 0.000 0.749 57 L CB -1.200 40.848 42.059 -0.018 0.000 0.901 57 L HN 0.161 nan 8.230 nan 0.000 0.433 58 G N -1.482 107.390 108.800 0.121 0.000 2.402 58 G HA2 -0.304 3.645 3.960 -0.018 0.000 0.216 58 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.216 58 G C 1.479 176.465 174.900 0.145 0.000 1.162 58 G CA 0.683 45.858 45.100 0.124 0.000 0.777 58 G HN 0.512 nan 8.290 nan 0.000 0.539 59 Q N -0.812 119.074 119.800 0.143 0.000 2.077 59 Q HA -0.270 4.059 4.340 -0.018 0.000 0.206 59 Q C 2.179 178.273 176.000 0.157 0.000 0.989 59 Q CA 1.970 57.851 55.803 0.130 0.000 0.853 59 Q CB -0.408 28.395 28.738 0.109 0.000 0.907 59 Q HN 0.598 nan 8.270 nan 0.000 0.418 60 Y N 0.576 120.930 120.300 0.090 0.000 2.114 60 Y HA -0.272 4.267 4.550 -0.019 0.000 0.282 60 Y C 1.828 177.766 175.900 0.063 0.000 1.165 60 Y CA 2.097 60.236 58.100 0.065 0.000 1.148 60 Y CB -0.229 38.252 38.460 0.035 0.000 0.972 60 Y HN 0.155 nan 8.280 nan 0.000 0.504 61 I N -0.307 120.385 120.570 0.203 0.000 2.179 61 I HA -0.383 3.776 4.170 -0.018 0.000 0.242 61 I C 2.459 178.644 176.117 0.113 0.000 1.088 61 I CA 1.891 63.276 61.300 0.142 0.000 1.357 61 I CB -0.369 37.768 38.000 0.228 0.000 1.051 61 I HN 0.332 nan 8.210 nan 0.000 0.409 62 M N -0.456 119.237 119.600 0.156 0.000 2.200 62 M HA -0.135 4.334 4.480 -0.018 0.000 0.265 62 M C 2.351 178.711 176.300 0.101 0.000 1.066 62 M CA 1.637 57.082 55.300 0.243 0.000 1.127 62 M CB -0.494 32.208 32.600 0.169 0.000 1.379 62 M HN 0.199 nan 8.290 nan 0.000 0.420 63 T N 0.736 115.294 114.554 0.007 0.000 2.684 63 T HA -0.139 4.200 4.350 -0.018 0.000 0.267 63 T C 1.573 176.189 174.700 -0.141 0.000 1.036 63 T CA 1.228 63.294 62.100 -0.057 0.000 1.148 63 T CB -0.176 68.657 68.868 -0.058 0.000 0.863 63 T HN 0.354 nan 8.240 nan 0.000 0.436 64 K N 0.613 120.854 120.400 -0.266 0.000 2.505 64 K HA 0.196 4.505 4.320 -0.018 0.000 0.192 64 K C 0.434 176.908 176.600 -0.211 0.000 1.025 64 K CA -0.171 55.947 56.287 -0.282 0.000 1.086 64 K CB 0.102 32.318 32.500 -0.474 0.000 0.840 64 K HN 0.152 nan 8.250 nan 0.000 0.514 65 R N 1.276 121.659 120.500 -0.194 0.000 3.251 65 R HA -0.176 4.153 4.340 -0.018 0.000 0.249 65 R C 0.200 176.288 176.300 -0.354 0.000 0.949 65 R CA -0.044 55.831 56.100 -0.375 0.000 0.645 65 R CB -1.629 28.461 30.300 -0.349 0.000 1.065 65 R HN 0.272 nan 8.270 nan 0.000 0.452 66 L N 0.773 121.879 121.223 -0.196 0.000 2.558 66 L HA 0.052 4.381 4.340 -0.018 0.000 0.225 66 L C 0.821 177.691 176.870 -0.000 0.000 1.128 66 L CA -0.112 54.696 54.840 -0.054 0.000 0.868 66 L CB -0.222 41.845 42.059 0.013 0.000 1.006 66 L HN 0.304 nan 8.230 nan 0.000 0.454 67 Y N -0.909 119.391 120.300 -0.000 0.000 2.346 67 Y HA 0.386 4.925 4.550 -0.019 0.000 0.330 67 Y C 0.154 176.070 175.900 0.027 0.000 1.178 67 Y CA -2.140 55.930 58.100 -0.051 0.000 1.331 67 Y CB -0.194 38.234 38.460 -0.054 0.000 1.253 67 Y HN -0.079 nan 8.280 nan 0.000 0.529 68 D N 2.577 123.047 120.400 0.116 0.000 2.488 68 D HA -0.052 4.577 4.640 -0.018 0.000 0.238 68 D C 0.951 177.366 176.300 0.192 0.000 1.138 68 D CA 0.225 54.332 54.000 0.178 0.000 0.873 68 D CB 0.852 41.668 40.800 0.027 0.000 1.183 68 D HN 0.697 nan 8.370 nan 0.000 0.458 69 E N 2.298 122.577 120.200 0.131 0.000 2.110 69 E HA -0.138 4.201 4.350 -0.018 0.000 0.193 69 E C 1.088 177.751 176.600 0.105 0.000 0.988 69 E CA 1.121 57.597 56.400 0.126 0.000 0.804 69 E CB 0.254 29.985 29.700 0.051 0.000 0.745 69 E HN 0.473 nan 8.360 nan 0.000 0.458 70 K N -0.310 120.129 120.400 0.065 0.000 2.365 70 K HA 0.138 4.447 4.320 -0.018 0.000 0.195 70 K C 0.355 176.965 176.600 0.017 0.000 1.079 70 K CA 0.228 56.538 56.287 0.039 0.000 0.979 70 K CB 0.718 33.236 32.500 0.030 0.000 0.929 70 K HN 0.110 nan 8.250 nan 0.000 0.523 71 Q N 1.302 121.086 119.800 -0.027 0.000 2.771 71 Q HA 0.248 4.577 4.340 -0.018 0.000 0.247 71 Q C 0.074 175.932 176.000 -0.237 0.000 0.986 71 Q CA -0.103 55.628 55.803 -0.120 0.000 0.713 71 Q CB 1.493 30.127 28.738 -0.174 0.000 1.241 71 Q HN 0.067 nan 8.270 nan 0.000 0.488 72 Q N 0.178 119.930 119.800 -0.080 0.000 2.488 72 Q HA -0.125 4.204 4.340 -0.018 0.000 0.211 72 Q C 0.934 176.897 176.000 -0.061 0.000 0.967 72 Q CA 0.971 56.748 55.803 -0.043 0.000 0.926 72 Q CB 0.021 28.732 28.738 -0.046 0.000 0.992 72 Q HN 0.750 nan 8.270 nan 0.000 0.506 73 H N -1.505 117.549 119.070 -0.027 0.000 2.547 73 H HA 0.154 4.699 4.556 -0.019 0.000 0.272 73 H C 0.472 175.739 175.328 -0.103 0.000 0.989 73 H CA -0.067 55.962 56.048 -0.031 0.000 1.214 73 H CB -0.172 29.591 29.762 0.002 0.000 1.389 73 H HN 0.049 nan 8.280 nan 0.000 0.577 74 I N 2.249 122.532 120.570 -0.478 0.000 2.471 74 I HA 0.123 4.282 4.170 -0.018 0.000 0.286 74 I C -0.530 175.268 176.117 -0.531 0.000 1.079 74 I CA -0.541 60.459 61.300 -0.500 0.000 1.398 74 I CB 1.233 38.903 38.000 -0.551 0.000 1.403 74 I HN 0.046 nan 8.210 nan 0.000 0.530 75 V N 7.244 126.725 119.914 -0.722 0.000 2.495 75 V HA 0.331 4.440 4.120 -0.018 0.000 0.298 75 V C -0.764 174.942 176.094 -0.646 0.000 1.031 75 V CA -0.750 61.131 62.300 -0.699 0.000 0.871 75 V CB 1.508 32.722 31.823 -1.015 0.000 0.988 75 V HN 0.367 nan 8.190 nan 0.000 0.432 76 Y N 2.868 123.061 120.300 -0.178 0.000 2.328 76 Y HA 0.453 4.991 4.550 -0.019 0.000 0.337 76 Y C 0.921 176.805 175.900 -0.026 0.000 1.008 76 Y CA -0.745 57.301 58.100 -0.090 0.000 1.129 76 Y CB 1.387 39.801 38.460 -0.076 0.000 1.185 76 Y HN 0.808 nan 8.280 nan 0.000 0.476 77 C N -1.531 117.871 119.300 0.170 0.000 3.512 77 C HA 0.390 4.840 4.460 -0.018 0.000 0.276 77 C C 0.382 175.456 174.990 0.140 0.000 1.592 77 C CA -0.869 58.249 59.018 0.166 0.000 1.803 77 C CB -1.227 26.641 27.740 0.212 0.000 2.996 77 C HN 0.692 nan 8.230 nan 0.000 0.590 78 S N 2.891 118.672 115.700 0.135 0.000 2.558 78 S HA 0.209 4.668 4.470 -0.018 0.000 0.288 78 S C 0.790 175.429 174.600 0.065 0.000 1.318 78 S CA 0.638 58.895 58.200 0.094 0.000 1.056 78 S CB -0.054 63.195 63.200 0.083 0.000 0.853 78 S HN 0.764 nan 8.310 nan 0.000 0.505 79 N N 1.678 120.409 118.700 0.051 0.000 2.735 79 N HA -0.183 4.546 4.740 -0.018 0.000 0.248 79 N C -1.088 174.447 175.510 0.042 0.000 1.083 79 N CA 1.158 54.230 53.050 0.036 0.000 0.703 79 N CB -0.750 37.747 38.487 0.018 0.000 1.005 79 N HN 0.716 nan 8.380 nan 0.000 0.550 80 D N -0.940 119.495 120.400 0.058 0.000 2.756 80 D HA 0.139 4.768 4.640 -0.018 0.000 0.226 80 D C 1.043 177.380 176.300 0.061 0.000 1.186 80 D CA -0.664 53.382 54.000 0.077 0.000 0.845 80 D CB 1.184 42.050 40.800 0.110 0.000 1.610 80 D HN 0.002 nan 8.370 nan 0.000 0.465 81 L N 3.884 125.141 121.223 0.056 0.000 2.089 81 L HA -0.182 4.147 4.340 -0.018 0.000 0.213 81 L C 1.982 178.804 176.870 -0.081 0.000 1.079 81 L CA 1.796 56.630 54.840 -0.009 0.000 0.758 81 L CB -0.740 41.304 42.059 -0.024 0.000 0.891 81 L HN 0.579 nan 8.230 nan 0.000 0.433 82 L N -0.065 121.107 121.223 -0.084 0.000 2.079 82 L HA -0.065 4.264 4.340 -0.018 0.000 0.210 82 L C 2.330 179.121 176.870 -0.132 0.000 1.081 82 L CA 2.148 56.852 54.840 -0.226 0.000 0.752 82 L CB -1.522 40.466 42.059 -0.120 0.000 0.896 82 L HN 0.362 nan 8.230 nan 0.000 0.433 83 G N -1.696 107.121 108.800 0.027 0.000 2.421 83 G HA2 -0.205 3.744 3.960 -0.018 0.000 0.217 83 G HA3 -0.205 3.744 3.960 -0.018 0.000 0.217 83 G C 1.283 176.232 174.900 0.082 0.000 1.143 83 G CA 0.582 45.745 45.100 0.105 0.000 0.784 83 G HN 0.372 nan 8.290 nan 0.000 0.541 84 D N 0.956 121.378 120.400 0.036 0.000 2.106 84 D HA -0.142 4.487 4.640 -0.018 0.000 0.191 84 D C 2.650 178.972 176.300 0.037 0.000 0.997 84 D CA 1.509 55.527 54.000 0.029 0.000 0.834 84 D CB -0.283 40.521 40.800 0.008 0.000 0.956 84 D HN 0.471 nan 8.370 nan 0.000 0.448 85 L N -2.722 118.504 121.223 0.005 0.000 2.270 85 L HA 0.118 4.447 4.340 -0.018 0.000 0.210 85 L C 1.989 178.995 176.870 0.226 0.000 1.104 85 L CA 1.002 55.870 54.840 0.047 0.000 0.804 85 L CB -0.538 41.497 42.059 -0.040 0.000 0.937 85 L HN -0.202 nan 8.230 nan 0.000 0.450 86 F N 1.680 121.610 119.950 -0.032 0.000 2.569 86 F HA 0.397 4.912 4.527 -0.019 0.000 0.295 86 F C 2.073 177.866 175.800 -0.012 0.000 1.115 86 F CA 0.025 57.995 58.000 -0.049 0.000 1.450 86 F CB -0.726 38.231 39.000 -0.072 0.000 1.107 86 F HN 0.295 nan 8.300 nan 0.000 0.563 87 G N 1.013 109.937 108.800 0.206 0.000 2.179 87 G HA2 -0.192 3.757 3.960 -0.018 0.000 0.257 87 G HA3 -0.192 3.757 3.960 -0.018 0.000 0.257 87 G C 0.074 175.050 174.900 0.127 0.000 1.010 87 G CA 0.452 45.628 45.100 0.127 0.000 0.736 87 G HN 0.517 nan 8.290 nan 0.000 0.513 88 V N -4.134 115.891 119.914 0.186 0.000 2.960 88 V HA 0.875 4.984 4.120 -0.018 0.000 0.315 88 V C -1.081 175.128 176.094 0.192 0.000 1.087 88 V CA -1.524 60.885 62.300 0.181 0.000 0.982 88 V CB 1.853 33.802 31.823 0.211 0.000 1.039 88 V HN -0.051 nan 8.190 nan 0.000 0.437 89 P HA 0.141 nan 4.420 nan 0.000 0.221 89 P C 0.339 177.736 177.300 0.163 0.000 1.155 89 P CA 1.114 64.301 63.100 0.145 0.000 0.812 89 P CB 0.189 31.957 31.700 0.114 0.000 0.801 90 S N -1.327 114.469 115.700 0.160 0.000 2.588 90 S HA 0.726 5.185 4.470 -0.018 0.000 0.269 90 S C -1.170 173.534 174.600 0.174 0.000 1.157 90 S CA -0.895 57.341 58.200 0.061 0.000 0.824 90 S CB 1.281 64.442 63.200 -0.065 0.000 1.126 90 S HN 0.089 nan 8.310 nan 0.000 0.464 91 F N -1.535 118.424 119.950 0.015 0.000 2.711 91 F HA 0.875 5.391 4.527 -0.019 0.000 0.313 91 F C -0.715 175.103 175.800 0.030 0.000 1.141 91 F CA -0.878 57.144 58.000 0.038 0.000 0.941 91 F CB 1.260 40.309 39.000 0.082 0.000 1.349 91 F HN 0.719 nan 8.300 nan 0.000 0.464 92 S N 0.441 116.309 115.700 0.281 0.000 2.451 92 S HA 0.504 4.963 4.470 -0.018 0.000 0.301 92 S C 0.459 175.301 174.600 0.402 0.000 1.116 92 S CA -0.561 57.791 58.200 0.253 0.000 1.093 92 S CB 1.529 64.891 63.200 0.270 0.000 1.017 92 S HN 0.677 nan 8.310 nan 0.000 0.482 93 V N 5.988 126.105 119.914 0.339 0.000 2.828 93 V HA -0.102 4.007 4.120 -0.018 0.000 0.260 93 V C 2.226 178.505 176.094 0.308 0.000 1.101 93 V CA 1.640 64.145 62.300 0.343 0.000 1.123 93 V CB -0.608 31.365 31.823 0.251 0.000 0.704 93 V HN 0.800 nan 8.190 nan 0.000 0.493 94 K N -0.081 120.427 120.400 0.181 0.000 2.366 94 K HA -0.006 4.303 4.320 -0.018 0.000 0.198 94 K C 0.710 177.278 176.600 -0.053 0.000 1.044 94 K CA 0.368 56.667 56.287 0.019 0.000 0.973 94 K CB 0.085 32.488 32.500 -0.162 0.000 0.767 94 K HN 0.549 nan 8.250 nan 0.000 0.475 95 E N 0.694 120.948 120.200 0.089 0.000 1.892 95 E HA 0.026 4.365 4.350 -0.018 0.000 0.271 95 E C 0.014 176.698 176.600 0.139 0.000 1.146 95 E CA -0.158 56.272 56.400 0.049 0.000 1.096 95 E CB 0.235 29.971 29.700 0.060 0.000 1.155 95 E HN 0.377 nan 8.360 nan 0.000 0.458 96 H N 1.138 120.248 119.070 0.066 0.000 2.293 96 H HA -0.163 4.383 4.556 -0.017 0.000 0.300 96 H C 2.320 177.751 175.328 0.173 0.000 1.082 96 H CA 1.074 57.198 56.048 0.128 0.000 1.308 96 H CB 0.205 30.067 29.762 0.167 0.000 1.375 96 H HN 0.232 nan 8.280 nan 0.000 0.495 97 R N 1.715 122.360 120.500 0.242 0.000 2.081 97 R HA -0.148 4.182 4.340 -0.018 0.000 0.235 97 R C 2.335 178.698 176.300 0.105 0.000 1.131 97 R CA 1.571 57.779 56.100 0.179 0.000 0.960 97 R CB -0.066 30.287 30.300 0.088 0.000 0.856 97 R HN 0.197 nan 8.270 nan 0.000 0.436 98 K N 0.630 121.053 120.400 0.039 0.000 2.020 98 K HA -0.191 4.118 4.320 -0.018 0.000 0.212 98 K C 2.023 178.526 176.600 -0.162 0.000 1.050 98 K CA 2.132 58.390 56.287 -0.050 0.000 0.929 98 K CB -0.230 32.243 32.500 -0.045 0.000 0.714 98 K HN 0.251 nan 8.250 nan 0.000 0.443 99 I N 0.091 120.559 120.570 -0.169 0.000 2.226 99 I HA -0.281 3.879 4.170 -0.018 0.000 0.245 99 I C 2.013 177.915 176.117 -0.359 0.000 1.100 99 I CA 1.335 62.399 61.300 -0.392 0.000 1.374 99 I CB -0.303 37.510 38.000 -0.312 0.000 1.057 99 I HN 0.202 nan 8.210 nan 0.000 0.413 100 Y N 0.778 121.015 120.300 -0.104 0.000 2.293 100 Y HA -0.228 4.309 4.550 -0.020 0.000 0.291 100 Y C 2.801 178.730 175.900 0.048 0.000 1.137 100 Y CA 1.719 59.803 58.100 -0.028 0.000 1.202 100 Y CB -0.665 37.854 38.460 0.099 0.000 0.990 100 Y HN 0.133 nan 8.280 nan 0.000 0.537 101 T N -0.025 114.602 114.554 0.121 0.000 2.777 101 T HA -0.204 4.135 4.350 -0.018 0.000 0.266 101 T C 1.956 176.636 174.700 -0.032 0.000 1.040 101 T CA 1.524 63.671 62.100 0.077 0.000 1.141 101 T CB -0.301 68.568 68.868 0.001 0.000 0.868 101 T HN 0.284 nan 8.240 nan 0.000 0.444 102 M N 0.418 119.865 119.600 -0.256 0.000 2.080 102 M HA -0.059 4.410 4.480 -0.018 0.000 0.260 102 M C 2.303 178.465 176.300 -0.231 0.000 1.068 102 M CA 1.744 56.765 55.300 -0.465 0.000 1.109 102 M CB -0.726 31.112 32.600 -1.270 0.000 1.342 102 M HN 0.231 nan 8.290 nan 0.000 0.405 103 I N -1.170 119.282 120.570 -0.196 0.000 2.202 103 I HA -0.300 3.859 4.170 -0.018 0.000 0.242 103 I C 2.255 178.352 176.117 -0.033 0.000 1.091 103 I CA 1.636 62.901 61.300 -0.058 0.000 1.368 103 I CB -0.544 37.328 38.000 -0.213 0.000 1.058 103 I HN 0.182 nan 8.210 nan 0.000 0.410 104 Y N 0.558 120.870 120.300 0.019 0.000 2.207 104 Y HA -0.308 4.231 4.550 -0.018 0.000 0.287 104 Y C 2.778 178.688 175.900 0.016 0.000 1.156 104 Y CA 1.446 59.564 58.100 0.031 0.000 1.182 104 Y CB -0.325 38.159 38.460 0.039 0.000 0.979 104 Y HN 0.081 nan 8.280 nan 0.000 0.521 105 R N 0.864 121.456 120.500 0.153 0.000 2.139 105 R HA -0.174 4.155 4.340 -0.018 0.000 0.243 105 R C 1.003 177.350 176.300 0.079 0.000 1.145 105 R CA 1.824 57.975 56.100 0.085 0.000 0.976 105 R CB -0.255 30.069 30.300 0.040 0.000 0.866 105 R HN 0.270 nan 8.270 nan 0.000 0.449 106 N N -0.026 118.722 118.700 0.080 0.000 2.276 106 N HA 0.116 4.845 4.740 -0.018 0.000 0.212 106 N C -0.813 174.726 175.510 0.047 0.000 1.127 106 N CA 0.280 53.366 53.050 0.060 0.000 0.834 106 N CB 0.581 39.109 38.487 0.069 0.000 1.014 106 N HN 0.170 nan 8.380 nan 0.000 0.491 107 L N 0.092 121.360 121.223 0.075 0.000 2.393 107 L HA 0.499 4.828 4.340 -0.018 0.000 0.260 107 L C -0.515 176.417 176.870 0.103 0.000 1.002 107 L CA -0.981 53.908 54.840 0.082 0.000 0.818 107 L CB 2.676 44.786 42.059 0.086 0.000 1.369 107 L HN -0.338 nan 8.230 nan 0.000 0.412 108 V N 2.918 122.885 119.914 0.087 0.000 2.333 108 V HA 0.502 4.611 4.120 -0.018 0.000 0.274 108 V C 0.066 176.216 176.094 0.093 0.000 1.028 108 V CA -0.344 62.004 62.300 0.081 0.000 0.851 108 V CB 1.534 33.390 31.823 0.056 0.000 1.000 108 V HN 0.479 nan 8.190 nan 0.000 0.456 109 V N 0.000 119.977 119.914 0.105 0.000 2.409 109 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 109 V CA 0.000 62.368 62.300 0.114 0.000 1.235 109 V CB 0.000 31.939 31.823 0.194 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556