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_I 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 62.124 62.100 0.040 0.000 1.349 26 T CB 0.000 68.896 68.868 0.046 0.000 0.612 27 L N 2.983 124.232 121.223 0.044 0.000 2.325 27 L HA 0.882 5.221 4.340 -0.002 0.000 0.279 27 L C 0.315 177.222 176.870 0.062 0.000 1.054 27 L CA -1.141 53.729 54.840 0.050 0.000 0.804 27 L CB 1.456 43.530 42.059 0.024 0.000 1.200 27 L HN 0.569 nan 8.230 nan 0.000 0.436 28 V N 0.673 120.639 119.914 0.085 0.000 2.864 28 V HA 0.625 4.744 4.120 -0.002 0.000 0.314 28 V C -0.569 175.587 176.094 0.104 0.000 1.073 28 V CA -0.980 61.370 62.300 0.084 0.000 0.956 28 V CB 1.947 33.810 31.823 0.066 0.000 1.023 28 V HN 0.851 nan 8.190 nan 0.000 0.435 29 R N 3.244 123.791 120.500 0.078 0.000 2.310 29 R HA 0.541 4.880 4.340 -0.002 0.000 0.316 29 R C -2.845 173.491 176.300 0.061 0.000 1.004 29 R CA -1.924 54.224 56.100 0.081 0.000 0.900 29 R CB 1.746 32.075 30.300 0.049 0.000 1.152 29 R HN 0.600 nan 8.270 nan 0.000 0.513 30 P HA 0.005 nan 4.420 nan 0.000 0.268 30 P C -0.744 176.557 177.300 0.001 0.000 1.205 30 P CA 0.006 63.108 63.100 0.004 0.000 0.771 30 P CB 0.689 32.369 31.700 -0.034 0.000 0.858 31 K N 4.459 124.846 120.400 -0.023 0.000 2.187 31 K HA 0.061 4.380 4.320 -0.002 0.000 0.247 31 K C -1.590 174.992 176.600 -0.031 0.000 1.019 31 K CA -1.051 55.223 56.287 -0.023 0.000 0.893 31 K CB -0.451 32.031 32.500 -0.030 0.000 1.025 31 K HN 0.296 nan 8.250 nan 0.000 0.500 32 P HA -0.096 nan 4.420 nan 0.000 0.222 32 P C 0.991 178.267 177.300 -0.039 0.000 1.153 32 P CA 0.610 63.696 63.100 -0.024 0.000 0.798 32 P CB 0.240 31.931 31.700 -0.015 0.000 0.796 33 L N -0.747 120.448 121.223 -0.047 0.000 2.072 33 L HA -0.068 4.271 4.340 -0.002 0.000 0.205 33 L C 2.010 178.825 176.870 -0.091 0.000 1.079 33 L CA 1.574 56.379 54.840 -0.059 0.000 0.752 33 L CB -1.300 40.727 42.059 -0.054 0.000 0.906 33 L HN -0.118 nan 8.230 nan 0.000 0.436 34 L N -1.098 120.061 121.223 -0.107 0.000 2.056 34 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 34 L C 2.261 179.041 176.870 -0.151 0.000 1.078 34 L CA 1.664 56.416 54.840 -0.146 0.000 0.749 34 L CB -0.832 41.136 42.059 -0.153 0.000 0.901 34 L HN 0.325 nan 8.230 nan 0.000 0.433 35 L N 0.054 121.212 121.223 -0.108 0.000 2.042 35 L HA -0.241 4.097 4.340 -0.002 0.000 0.210 35 L C 2.605 179.416 176.870 -0.098 0.000 1.076 35 L CA 2.120 56.903 54.840 -0.096 0.000 0.749 35 L CB -0.764 41.277 42.059 -0.030 0.000 0.893 35 L HN 0.407 nan 8.230 nan 0.000 0.432 36 K N -0.731 119.623 120.400 -0.076 0.000 2.057 36 K HA -0.219 4.099 4.320 -0.002 0.000 0.207 36 K C 2.224 178.785 176.600 -0.066 0.000 1.049 36 K CA 1.871 58.126 56.287 -0.052 0.000 0.931 36 K CB -0.295 32.184 32.500 -0.034 0.000 0.714 36 K HN 0.446 nan 8.250 nan 0.000 0.440 37 L N 1.032 122.177 121.223 -0.130 0.000 2.027 37 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 37 L C 2.029 178.806 176.870 -0.155 0.000 1.074 37 L CA 1.211 55.918 54.840 -0.222 0.000 0.745 37 L CB -0.168 41.634 42.059 -0.427 0.000 0.898 37 L HN 0.197 nan 8.230 nan 0.000 0.433 38 L N -0.286 120.817 121.223 -0.199 0.000 2.046 38 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 38 L C 2.593 179.272 176.870 -0.318 0.000 1.077 38 L CA 1.417 56.091 54.840 -0.276 0.000 0.747 38 L CB -0.726 41.070 42.059 -0.438 0.000 0.896 38 L HN 0.206 nan 8.230 nan 0.000 0.432 39 K N 0.118 120.396 120.400 -0.203 0.000 2.362 39 K HA -0.082 4.237 4.320 -0.002 0.000 0.200 39 K C 2.259 178.828 176.600 -0.052 0.000 1.046 39 K CA 1.390 57.594 56.287 -0.137 0.000 0.952 39 K CB -0.099 32.362 32.500 -0.065 0.000 0.753 39 K HN 0.398 nan 8.250 nan 0.000 0.466 40 S N 0.504 116.209 115.700 0.009 0.000 2.515 40 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 40 S C 1.625 176.290 174.600 0.108 0.000 0.987 40 S CA 0.722 58.972 58.200 0.085 0.000 0.936 40 S CB -0.191 63.113 63.200 0.175 0.000 0.766 40 S HN 0.136 nan 8.310 nan 0.000 0.528 41 V N -3.410 116.570 119.914 0.109 0.000 3.176 41 V HA 0.793 4.912 4.120 -0.002 0.000 0.332 41 V C 1.120 177.318 176.094 0.174 0.000 1.414 41 V CA -0.043 62.351 62.300 0.157 0.000 1.133 41 V CB -0.541 31.435 31.823 0.255 0.000 1.088 41 V HN 0.651 nan 8.190 nan 0.000 0.473 42 G N -0.202 108.616 108.800 0.030 0.000 2.205 42 G HA2 0.059 4.018 3.960 -0.002 0.000 0.180 42 G HA3 0.059 4.018 3.960 -0.002 0.000 0.180 42 G C 0.464 175.321 174.900 -0.071 0.000 1.004 42 G CA -0.012 45.120 45.100 0.053 0.000 0.670 42 G HN 1.595 nan 8.290 nan 0.000 0.496 43 A N -0.297 122.200 122.820 -0.539 0.000 2.555 43 A HA 0.544 4.863 4.320 -0.002 0.000 0.233 43 A C 0.895 178.430 177.584 -0.083 0.000 1.060 43 A CA 1.780 53.495 52.037 -0.538 0.000 0.759 43 A CB 0.399 18.976 19.000 -0.706 0.000 0.995 43 A HN 0.684 nan 8.150 nan 0.000 0.506 44 Q N -0.275 119.565 119.800 0.066 0.000 2.103 44 Q HA 0.207 4.546 4.340 -0.002 0.000 0.219 44 Q C -0.274 175.744 176.000 0.029 0.000 0.784 44 Q CA 0.205 56.039 55.803 0.052 0.000 1.014 44 Q CB 0.384 29.158 28.738 0.060 0.000 1.183 44 Q HN 0.764 nan 8.270 nan 0.000 0.469 45 K N -0.779 119.641 120.400 0.033 0.000 2.400 45 K HA 0.292 4.611 4.320 -0.002 0.000 0.246 45 K C -0.517 176.026 176.600 -0.094 0.000 0.995 45 K CA -0.679 55.513 56.287 -0.158 0.000 0.840 45 K CB 1.460 33.649 32.500 -0.519 0.000 1.293 45 K HN -0.139 nan 8.250 nan 0.000 0.445 46 D N 0.334 120.656 120.400 -0.129 0.000 2.301 46 D HA -0.031 4.608 4.640 -0.002 0.000 0.206 46 D C 0.381 176.668 176.300 -0.022 0.000 0.979 46 D CA 1.059 55.052 54.000 -0.012 0.000 0.874 46 D CB 0.488 41.276 40.800 -0.019 0.000 0.968 46 D HN 0.639 nan 8.370 nan 0.000 0.510 47 T N -2.179 112.204 114.554 -0.286 0.000 2.907 47 T HA 0.682 5.031 4.350 -0.002 0.000 0.292 47 T C -0.894 173.498 174.700 -0.513 0.000 1.043 47 T CA -0.790 61.203 62.100 -0.178 0.000 1.003 47 T CB 2.089 70.901 68.868 -0.093 0.000 1.084 47 T HN -0.091 nan 8.240 nan 0.000 0.483 48 Y N -0.501 119.818 120.300 0.031 0.000 2.581 48 Y HA 0.521 5.069 4.550 -0.003 0.000 0.337 48 Y C 0.630 176.554 175.900 0.039 0.000 1.108 48 Y CA -1.213 56.917 58.100 0.050 0.000 1.033 48 Y CB 1.889 40.385 38.460 0.061 0.000 1.318 48 Y HN 1.033 nan 8.280 nan 0.000 0.459 49 T N -1.613 113.066 114.554 0.208 0.000 2.868 49 T HA 0.171 4.520 4.350 -0.002 0.000 0.292 49 T C 1.022 175.795 174.700 0.121 0.000 1.028 49 T CA -0.588 61.592 62.100 0.134 0.000 1.059 49 T CB 0.904 69.837 68.868 0.108 0.000 0.991 49 T HN 0.815 nan 8.240 nan 0.000 0.531 50 M N 1.288 120.925 119.600 0.062 0.000 2.149 50 M HA -0.016 4.463 4.480 -0.002 0.000 0.261 50 M C 2.069 178.357 176.300 -0.019 0.000 1.064 50 M CA 1.816 57.125 55.300 0.016 0.000 1.102 50 M CB -0.739 31.876 32.600 0.024 0.000 1.369 50 M HN 0.759 nan 8.290 nan 0.000 0.408 51 K N -0.466 119.914 120.400 -0.033 0.000 2.057 51 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 51 K C 2.028 178.531 176.600 -0.162 0.000 1.049 51 K CA 1.824 58.001 56.287 -0.183 0.000 0.931 51 K CB -0.274 32.127 32.500 -0.164 0.000 0.714 51 K HN 0.510 nan 8.250 nan 0.000 0.440 52 E N 0.432 120.694 120.200 0.103 0.000 2.072 52 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 52 E C 2.024 178.742 176.600 0.196 0.000 0.985 52 E CA 0.942 57.513 56.400 0.285 0.000 0.801 52 E CB 0.081 30.030 29.700 0.415 0.000 0.750 52 E HN 0.017 nan 8.360 nan 0.000 0.452 53 V N 1.317 121.267 119.914 0.060 0.000 2.287 53 V HA -0.283 3.835 4.120 -0.002 0.000 0.248 53 V C 2.286 178.359 176.094 -0.035 0.000 1.053 53 V CA 1.579 63.836 62.300 -0.073 0.000 1.027 53 V CB -0.404 31.346 31.823 -0.122 0.000 0.646 53 V HN 0.288 nan 8.190 nan 0.000 0.447 54 L N -1.815 119.361 121.223 -0.079 0.000 2.093 54 L HA -0.119 4.219 4.340 -0.002 0.000 0.208 54 L C 2.419 179.277 176.870 -0.019 0.000 1.085 54 L CA 1.323 56.097 54.840 -0.110 0.000 0.755 54 L CB -0.511 41.425 42.059 -0.205 0.000 0.904 54 L HN 0.223 nan 8.230 nan 0.000 0.435 55 F N -0.647 119.298 119.950 -0.008 0.000 2.069 55 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 55 F C 2.445 178.224 175.800 -0.034 0.000 1.113 55 F CA 1.450 59.420 58.000 -0.050 0.000 1.214 55 F CB -0.984 37.950 39.000 -0.109 0.000 0.978 55 F HN -0.024 nan 8.300 nan 0.000 0.474 56 Y N -0.585 119.824 120.300 0.181 0.000 2.242 56 Y HA -0.177 4.372 4.550 -0.001 0.000 0.291 56 Y C 2.281 178.237 175.900 0.093 0.000 1.137 56 Y CA 1.145 59.305 58.100 0.099 0.000 1.181 56 Y CB -0.892 37.575 38.460 0.012 0.000 0.989 56 Y HN 0.039 nan 8.280 nan 0.000 0.527 57 L N -0.329 121.018 121.223 0.206 0.000 2.056 57 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 57 L C 2.346 179.337 176.870 0.201 0.000 1.078 57 L CA 2.262 57.190 54.840 0.147 0.000 0.749 57 L CB -1.235 40.848 42.059 0.039 0.000 0.901 57 L HN 0.138 nan 8.230 nan 0.000 0.433 58 G N -1.123 107.770 108.800 0.156 0.000 2.422 58 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.218 58 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.218 58 G C 1.500 176.494 174.900 0.158 0.000 1.146 58 G CA 0.788 45.972 45.100 0.141 0.000 0.769 58 G HN 0.577 nan 8.290 nan 0.000 0.547 59 Q N -0.877 119.027 119.800 0.173 0.000 2.061 59 Q HA -0.223 4.115 4.340 -0.002 0.000 0.204 59 Q C 2.189 178.308 176.000 0.198 0.000 0.984 59 Q CA 1.666 57.563 55.803 0.156 0.000 0.846 59 Q CB -0.413 28.413 28.738 0.148 0.000 0.902 59 Q HN 0.589 nan 8.270 nan 0.000 0.421 60 Y N 0.664 121.046 120.300 0.137 0.000 2.097 60 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 60 Y C 1.842 177.806 175.900 0.107 0.000 1.152 60 Y CA 2.138 60.308 58.100 0.115 0.000 1.136 60 Y CB -0.199 38.325 38.460 0.107 0.000 0.975 60 Y HN 0.151 nan 8.280 nan 0.000 0.498 61 I N -0.329 120.434 120.570 0.322 0.000 2.142 61 I HA -0.387 3.781 4.170 -0.002 0.000 0.240 61 I C 2.534 178.763 176.117 0.186 0.000 1.078 61 I CA 1.865 63.307 61.300 0.238 0.000 1.343 61 I CB -0.408 37.731 38.000 0.233 0.000 1.046 61 I HN 0.325 nan 8.210 nan 0.000 0.405 62 M N -0.167 119.554 119.600 0.202 0.000 2.065 62 M HA -0.209 4.270 4.480 -0.002 0.000 0.259 62 M C 2.382 178.770 176.300 0.147 0.000 1.069 62 M CA 2.102 57.551 55.300 0.249 0.000 1.110 62 M CB -0.648 32.014 32.600 0.103 0.000 1.328 62 M HN 0.225 nan 8.290 nan 0.000 0.405 63 T N 0.362 114.942 114.554 0.044 0.000 2.803 63 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 63 T C 1.538 176.183 174.700 -0.092 0.000 1.052 63 T CA 1.248 63.336 62.100 -0.020 0.000 1.136 63 T CB -0.178 68.670 68.868 -0.034 0.000 0.864 63 T HN 0.378 nan 8.240 nan 0.000 0.467 64 K N 0.284 120.579 120.400 -0.175 0.000 2.404 64 K HA 0.233 4.552 4.320 -0.002 0.000 0.194 64 K C 0.150 176.663 176.600 -0.145 0.000 1.023 64 K CA -0.176 55.986 56.287 -0.209 0.000 1.094 64 K CB 0.324 32.590 32.500 -0.390 0.000 0.841 64 K HN 0.189 nan 8.250 nan 0.000 0.523 65 R N 0.631 121.066 120.500 -0.108 0.000 3.333 65 R HA -0.182 4.157 4.340 -0.002 0.000 0.256 65 R C 0.360 176.440 176.300 -0.366 0.000 1.010 65 R CA 0.158 56.077 56.100 -0.301 0.000 0.680 65 R CB -2.446 27.676 30.300 -0.298 0.000 1.102 65 R HN 0.234 nan 8.270 nan 0.000 0.440 66 L N -0.023 121.105 121.223 -0.158 0.000 2.558 66 L HA 0.050 4.389 4.340 -0.002 0.000 0.225 66 L C 1.043 177.888 176.870 -0.042 0.000 1.128 66 L CA -0.065 54.735 54.840 -0.066 0.000 0.868 66 L CB -0.277 41.791 42.059 0.016 0.000 1.006 66 L HN 0.288 nan 8.230 nan 0.000 0.454 67 Y N -1.020 119.266 120.300 -0.024 0.000 2.336 67 Y HA 0.339 4.887 4.550 -0.002 0.000 0.331 67 Y C 0.205 176.136 175.900 0.052 0.000 1.211 67 Y CA -1.924 56.137 58.100 -0.064 0.000 1.346 67 Y CB -0.098 38.322 38.460 -0.067 0.000 1.271 67 Y HN -0.085 nan 8.280 nan 0.000 0.538 68 D N 2.094 122.583 120.400 0.147 0.000 2.424 68 D HA 0.002 4.641 4.640 -0.002 0.000 0.244 68 D C 0.775 177.175 176.300 0.165 0.000 1.134 68 D CA -0.012 54.136 54.000 0.245 0.000 0.881 68 D CB 0.908 41.834 40.800 0.209 0.000 1.191 68 D HN 0.626 nan 8.370 nan 0.000 0.445 69 E N 2.747 122.987 120.200 0.067 0.000 2.130 69 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 69 E C 1.163 177.825 176.600 0.103 0.000 0.998 69 E CA 1.361 57.809 56.400 0.080 0.000 0.806 69 E CB 0.052 29.755 29.700 0.004 0.000 0.738 69 E HN 0.534 nan 8.360 nan 0.000 0.459 70 K N -0.792 119.656 120.400 0.080 0.000 2.399 70 K HA 0.150 4.469 4.320 -0.002 0.000 0.196 70 K C 0.457 177.103 176.600 0.076 0.000 1.103 70 K CA 0.087 56.414 56.287 0.067 0.000 0.986 70 K CB 0.824 33.352 32.500 0.046 0.000 0.952 70 K HN -0.107 nan 8.250 nan 0.000 0.541 71 Q N 1.310 121.149 119.800 0.065 0.000 2.907 71 Q HA 0.151 4.490 4.340 -0.002 0.000 0.262 71 Q C -0.242 175.750 176.000 -0.013 0.000 0.997 71 Q CA -0.057 55.779 55.803 0.056 0.000 0.797 71 Q CB 1.616 30.350 28.738 -0.007 0.000 1.228 71 Q HN 0.237 nan 8.270 nan 0.000 0.466 72 Q N -0.304 119.549 119.800 0.088 0.000 2.515 72 Q HA -0.187 4.152 4.340 -0.002 0.000 0.215 72 Q C 1.152 177.170 176.000 0.030 0.000 0.983 72 Q CA 1.400 57.252 55.803 0.081 0.000 0.905 72 Q CB -0.116 28.654 28.738 0.053 0.000 0.961 72 Q HN 0.696 nan 8.270 nan 0.000 0.503 73 H N -1.658 117.396 119.070 -0.026 0.000 2.535 73 H HA 0.122 4.677 4.556 -0.002 0.000 0.273 73 H C 0.449 175.691 175.328 -0.142 0.000 0.983 73 H CA -0.192 55.823 56.048 -0.054 0.000 1.238 73 H CB 0.245 29.995 29.762 -0.020 0.000 1.412 73 H HN -0.023 nan 8.280 nan 0.000 0.562 74 I N 2.558 122.711 120.570 -0.696 0.000 2.365 74 I HA 0.173 4.342 4.170 -0.002 0.000 0.291 74 I C -0.207 175.464 176.117 -0.744 0.000 1.004 74 I CA -0.842 60.012 61.300 -0.743 0.000 1.311 74 I CB 1.492 39.024 38.000 -0.780 0.000 1.401 74 I HN 0.083 nan 8.210 nan 0.000 0.491 75 V N 7.617 126.952 119.914 -0.964 0.000 2.555 75 V HA 0.374 4.493 4.120 -0.002 0.000 0.302 75 V C -0.903 174.624 176.094 -0.944 0.000 1.038 75 V CA -0.749 61.000 62.300 -0.919 0.000 0.887 75 V CB 1.839 32.955 31.823 -1.177 0.000 0.991 75 V HN 0.417 nan 8.190 nan 0.000 0.434 76 Y N 2.852 122.970 120.300 -0.303 0.000 2.331 76 Y HA 0.458 5.006 4.550 -0.002 0.000 0.338 76 Y C 0.841 176.671 175.900 -0.117 0.000 0.976 76 Y CA -0.850 57.138 58.100 -0.187 0.000 1.137 76 Y CB 1.364 39.738 38.460 -0.145 0.000 1.172 76 Y HN 0.775 nan 8.280 nan 0.000 0.478 77 C N -1.194 118.144 119.300 0.062 0.000 3.226 77 C HA 0.354 4.813 4.460 -0.002 0.000 0.258 77 C C 0.347 175.404 174.990 0.113 0.000 1.688 77 C CA -0.875 58.205 59.018 0.102 0.000 1.774 77 C CB -1.607 26.216 27.740 0.137 0.000 3.167 77 C HN 0.749 nan 8.230 nan 0.000 0.509 78 S N 2.045 117.803 115.700 0.096 0.000 2.510 78 S HA 0.339 4.808 4.470 -0.002 0.000 0.279 78 S C 0.252 174.891 174.600 0.066 0.000 1.284 78 S CA 0.143 58.390 58.200 0.079 0.000 1.059 78 S CB -0.070 63.168 63.200 0.064 0.000 0.901 78 S HN 0.652 nan 8.310 nan 0.000 0.491 79 N N 1.282 120.021 118.700 0.064 0.000 2.699 79 N HA -0.157 4.582 4.740 -0.002 0.000 0.257 79 N C -1.003 174.549 175.510 0.071 0.000 1.077 79 N CA 1.315 54.398 53.050 0.056 0.000 0.702 79 N CB -1.384 37.126 38.487 0.037 0.000 0.886 79 N HN 0.930 nan 8.380 nan 0.000 0.549 80 D N -0.311 120.145 120.400 0.094 0.000 2.717 80 D HA 0.216 4.855 4.640 -0.002 0.000 0.223 80 D C 1.189 177.565 176.300 0.127 0.000 1.240 80 D CA -0.669 53.408 54.000 0.129 0.000 0.801 80 D CB 1.244 42.144 40.800 0.167 0.000 1.556 80 D HN -0.029 nan 8.370 nan 0.000 0.462 81 L N 1.915 123.214 121.223 0.127 0.000 2.064 81 L HA -0.256 4.083 4.340 -0.002 0.000 0.216 81 L C 2.436 179.338 176.870 0.053 0.000 1.077 81 L CA 1.257 56.134 54.840 0.062 0.000 0.766 81 L CB -0.332 41.734 42.059 0.012 0.000 0.890 81 L HN 0.468 nan 8.230 nan 0.000 0.435 82 L N 0.114 121.400 121.223 0.105 0.000 2.017 82 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 82 L C 2.450 179.490 176.870 0.283 0.000 1.073 82 L CA 2.195 57.145 54.840 0.185 0.000 0.745 82 L CB -1.173 41.042 42.059 0.260 0.000 0.894 82 L HN 0.175 nan 8.230 nan 0.000 0.432 83 G N -1.207 107.722 108.800 0.215 0.000 2.442 83 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.219 83 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.219 83 G C 1.252 176.243 174.900 0.152 0.000 1.141 83 G CA 0.959 46.174 45.100 0.191 0.000 0.763 83 G HN 0.428 nan 8.290 nan 0.000 0.554 84 D N 0.408 120.872 120.400 0.105 0.000 2.117 84 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 84 D C 2.595 178.917 176.300 0.037 0.000 0.987 84 D CA 0.511 54.547 54.000 0.059 0.000 0.829 84 D CB -0.271 40.549 40.800 0.033 0.000 0.961 84 D HN 0.320 nan 8.370 nan 0.000 0.460 85 L N -0.724 120.525 121.223 0.043 0.000 2.005 85 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 85 L C 2.295 179.087 176.870 -0.131 0.000 1.072 85 L CA 0.902 55.702 54.840 -0.066 0.000 0.744 85 L CB -0.313 41.681 42.059 -0.109 0.000 0.895 85 L HN -0.046 nan 8.230 nan 0.000 0.433 86 F N -0.165 119.744 119.950 -0.069 0.000 2.407 86 F HA 0.043 4.571 4.527 0.001 0.000 0.299 86 F C 1.891 177.663 175.800 -0.046 0.000 1.097 86 F CA 0.887 58.826 58.000 -0.101 0.000 1.422 86 F CB -0.447 38.466 39.000 -0.146 0.000 1.067 86 F HN 0.221 nan 8.300 nan 0.000 0.539 87 G N 0.876 109.758 108.800 0.137 0.000 2.179 87 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.257 87 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.257 87 G C -0.139 174.829 174.900 0.114 0.000 1.010 87 G CA 0.362 45.519 45.100 0.095 0.000 0.736 87 G HN 0.544 nan 8.290 nan 0.000 0.513 88 V N -4.350 115.661 119.914 0.161 0.000 3.114 88 V HA 0.851 4.970 4.120 -0.002 0.000 0.308 88 V C -1.383 174.800 176.094 0.148 0.000 1.168 88 V CA -1.158 61.229 62.300 0.145 0.000 1.015 88 V CB 1.905 33.826 31.823 0.163 0.000 1.050 88 V HN -0.032 nan 8.190 nan 0.000 0.433 89 P HA 0.145 nan 4.420 nan 0.000 0.234 89 P C 0.371 177.720 177.300 0.083 0.000 1.175 89 P CA 0.808 63.968 63.100 0.099 0.000 0.801 89 P CB 0.571 32.321 31.700 0.082 0.000 0.891 90 S N -0.477 115.259 115.700 0.060 0.000 2.607 90 S HA 0.764 5.233 4.470 -0.002 0.000 0.273 90 S C -0.824 173.773 174.600 -0.004 0.000 1.148 90 S CA -0.761 57.387 58.200 -0.088 0.000 0.833 90 S CB 1.648 64.762 63.200 -0.144 0.000 1.130 90 S HN 0.158 nan 8.310 nan 0.000 0.470 91 F N -1.752 118.035 119.950 -0.273 0.000 2.779 91 F HA 0.851 5.378 4.527 0.000 0.000 0.316 91 F C -0.847 174.826 175.800 -0.212 0.000 1.164 91 F CA -0.895 56.976 58.000 -0.214 0.000 0.924 91 F CB 1.158 40.013 39.000 -0.241 0.000 1.348 91 F HN 0.712 nan 8.300 nan 0.000 0.467 92 S N 0.399 116.197 115.700 0.164 0.000 2.449 92 S HA 0.501 4.970 4.470 -0.002 0.000 0.310 92 S C 0.365 175.149 174.600 0.306 0.000 1.096 92 S CA -0.508 57.786 58.200 0.156 0.000 1.095 92 S CB 1.483 64.834 63.200 0.251 0.000 1.007 92 S HN 0.697 nan 8.310 nan 0.000 0.474 93 V N 6.241 126.280 119.914 0.209 0.000 2.720 93 V HA -0.119 4.000 4.120 -0.002 0.000 0.256 93 V C 2.137 178.392 176.094 0.267 0.000 1.082 93 V CA 1.693 64.126 62.300 0.221 0.000 1.101 93 V CB -0.623 31.278 31.823 0.130 0.000 0.693 93 V HN 0.814 nan 8.190 nan 0.000 0.479 94 K N 0.189 120.745 120.400 0.260 0.000 2.288 94 K HA -0.039 4.280 4.320 -0.002 0.000 0.201 94 K C 0.635 177.387 176.600 0.252 0.000 1.048 94 K CA 0.455 56.871 56.287 0.215 0.000 0.956 94 K CB -0.016 32.507 32.500 0.038 0.000 0.746 94 K HN 0.589 nan 8.250 nan 0.000 0.461 95 E N 1.359 121.716 120.200 0.262 0.000 1.775 95 E HA 0.014 4.363 4.350 -0.002 0.000 0.266 95 E C 0.195 176.971 176.600 0.294 0.000 1.191 95 E CA -0.112 56.426 56.400 0.229 0.000 1.048 95 E CB 0.043 29.856 29.700 0.189 0.000 1.081 95 E HN 0.343 nan 8.360 nan 0.000 0.434 96 H N 1.690 120.829 119.070 0.115 0.000 2.293 96 H HA -0.164 4.391 4.556 -0.002 0.000 0.300 96 H C 2.305 177.771 175.328 0.231 0.000 1.082 96 H CA 1.160 57.305 56.048 0.161 0.000 1.308 96 H CB 0.204 30.099 29.762 0.221 0.000 1.375 96 H HN 0.306 nan 8.280 nan 0.000 0.495 97 R N 1.659 122.352 120.500 0.321 0.000 2.113 97 R HA -0.184 4.154 4.340 -0.002 0.000 0.244 97 R C 2.410 178.819 176.300 0.182 0.000 1.142 97 R CA 2.041 58.286 56.100 0.243 0.000 0.953 97 R CB -0.131 30.256 30.300 0.145 0.000 0.860 97 R HN 0.200 nan 8.270 nan 0.000 0.438 98 K N 0.375 120.854 120.400 0.132 0.000 2.097 98 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 98 K C 2.028 178.635 176.600 0.011 0.000 1.049 98 K CA 1.815 58.145 56.287 0.071 0.000 0.933 98 K CB -0.140 32.410 32.500 0.083 0.000 0.717 98 K HN 0.290 nan 8.250 nan 0.000 0.442 99 I N 0.231 120.806 120.570 0.009 0.000 2.163 99 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 99 I C 1.966 177.939 176.117 -0.240 0.000 1.081 99 I CA 1.346 62.580 61.300 -0.111 0.000 1.353 99 I CB -0.322 37.578 38.000 -0.166 0.000 1.054 99 I HN 0.155 nan 8.210 nan 0.000 0.407 100 Y N 0.519 120.805 120.300 -0.023 0.000 2.274 100 Y HA -0.241 4.307 4.550 -0.003 0.000 0.290 100 Y C 2.810 178.739 175.900 0.048 0.000 1.145 100 Y CA 1.465 59.566 58.100 0.001 0.000 1.203 100 Y CB -0.825 37.725 38.460 0.150 0.000 0.984 100 Y HN 0.120 nan 8.280 nan 0.000 0.533 101 T N 0.384 115.029 114.554 0.152 0.000 2.746 101 T HA -0.238 4.111 4.350 -0.002 0.000 0.267 101 T C 2.022 176.677 174.700 -0.075 0.000 1.039 101 T CA 1.472 63.615 62.100 0.071 0.000 1.142 101 T CB -0.258 68.626 68.868 0.026 0.000 0.866 101 T HN 0.294 nan 8.240 nan 0.000 0.444 102 M N 0.875 120.312 119.600 -0.273 0.000 2.123 102 M HA 0.014 4.493 4.480 -0.002 0.000 0.263 102 M C 2.129 178.224 176.300 -0.342 0.000 1.069 102 M CA 1.555 56.572 55.300 -0.473 0.000 1.133 102 M CB -0.775 31.152 32.600 -1.122 0.000 1.356 102 M HN 0.253 nan 8.290 nan 0.000 0.415 103 I N -0.445 119.933 120.570 -0.321 0.000 2.163 103 I HA -0.359 3.810 4.170 -0.002 0.000 0.243 103 I C 2.082 178.050 176.117 -0.248 0.000 1.085 103 I CA 1.628 62.740 61.300 -0.313 0.000 1.347 103 I CB -0.752 37.021 38.000 -0.378 0.000 1.044 103 I HN 0.236 nan 8.210 nan 0.000 0.408 104 Y N 0.499 120.767 120.300 -0.052 0.000 2.421 104 Y HA -0.107 4.441 4.550 -0.004 0.000 0.292 104 Y C 2.386 178.255 175.900 -0.053 0.000 1.136 104 Y CA 0.811 58.893 58.100 -0.031 0.000 1.255 104 Y CB -0.170 38.284 38.460 -0.009 0.000 0.991 104 Y HN 0.036 nan 8.280 nan 0.000 0.552 105 R N -0.144 120.378 120.500 0.036 0.000 2.310 105 R HA 0.035 4.374 4.340 -0.002 0.000 0.202 105 R C 0.330 176.605 176.300 -0.041 0.000 0.933 105 R CA 0.353 56.450 56.100 -0.006 0.000 1.054 105 R CB 0.030 30.304 30.300 -0.044 0.000 0.985 105 R HN 0.293 nan 8.270 nan 0.000 0.489 106 N N 0.396 119.056 118.700 -0.067 0.000 2.365 106 N HA 0.173 4.912 4.740 -0.002 0.000 0.257 106 N C -0.866 174.605 175.510 -0.064 0.000 1.287 106 N CA 0.056 53.056 53.050 -0.084 0.000 0.882 106 N CB 1.088 39.492 38.487 -0.138 0.000 1.250 106 N HN 0.037 nan 8.380 nan 0.000 0.507 107 L N 0.737 121.945 121.223 -0.026 0.000 2.334 107 L HA 0.509 4.848 4.340 -0.002 0.000 0.276 107 L C 0.677 177.558 176.870 0.018 0.000 1.014 107 L CA -0.787 54.053 54.840 0.000 0.000 0.815 107 L CB 2.130 44.205 42.059 0.026 0.000 1.268 107 L HN -0.283 nan 8.230 nan 0.000 0.428 108 V N 0.000 119.926 119.914 0.019 0.000 2.409 108 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 108 V CA 0.000 62.312 62.300 0.020 0.000 1.235 108 V CB 0.000 31.833 31.823 0.017 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556