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 1qdw_1_G DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.616 176.600 0.027 0.000 1.382 33 E CA 0.000 56.416 56.400 0.026 0.000 0.976 33 E CB 0.000 29.714 29.700 0.023 0.000 0.812 34 R N 0.842 121.362 120.500 0.033 0.000 2.534 34 R HA 0.593 4.933 4.340 0.000 0.000 0.301 34 R C -0.871 175.458 176.300 0.049 0.000 0.961 34 R CA -0.535 55.588 56.100 0.040 0.000 0.871 34 R CB 2.722 33.049 30.300 0.044 0.000 1.170 34 R HN 0.032 nan 8.270 nan 0.000 0.446 35 V N 4.250 124.196 119.914 0.053 0.000 2.513 35 V HA 0.526 4.646 4.120 0.000 0.000 0.299 35 V C -0.795 175.370 176.094 0.118 0.000 1.035 35 V CA -0.560 61.787 62.300 0.079 0.000 0.889 35 V CB 1.939 33.784 31.823 0.037 0.000 0.988 35 V HN 0.465 nan 8.190 nan 0.000 0.440 36 V N 7.972 127.983 119.914 0.162 0.000 2.427 36 V HA 0.525 4.645 4.120 0.000 0.000 0.286 36 V C -0.050 176.205 176.094 0.268 0.000 1.034 36 V CA -0.327 62.087 62.300 0.189 0.000 0.893 36 V CB 1.473 33.389 31.823 0.155 0.000 0.982 36 V HN 0.768 nan 8.190 nan 0.000 0.452 37 I N 4.539 125.275 120.570 0.277 0.000 2.410 37 I HA 0.374 4.544 4.170 0.000 0.000 0.286 37 I C -0.254 176.035 176.117 0.285 0.000 1.009 37 I CA -0.407 61.063 61.300 0.283 0.000 1.111 37 I CB 1.660 39.744 38.000 0.139 0.000 1.262 37 I HN 0.504 nan 8.210 nan 0.000 0.443 38 N N 8.289 127.176 118.700 0.311 0.000 2.439 38 N HA 0.298 5.038 4.740 0.000 0.000 0.249 38 N C -0.931 174.745 175.510 0.277 0.000 1.003 38 N CA -0.388 52.862 53.050 0.334 0.000 0.942 38 N CB 0.872 39.602 38.487 0.405 0.000 1.115 38 N HN 0.376 nan 8.380 nan 0.000 0.505 39 I N 2.877 123.565 120.570 0.196 0.000 2.313 39 I HA 0.140 4.310 4.170 0.000 0.000 0.286 39 I C 0.422 176.628 176.117 0.148 0.000 1.091 39 I CA -0.222 61.105 61.300 0.045 0.000 1.216 39 I CB -0.517 37.437 38.000 -0.077 0.000 1.434 39 I HN 0.535 nan 8.210 nan 0.000 0.487 40 S N 4.660 120.463 115.700 0.172 0.000 3.614 40 S HA -0.198 4.272 4.470 0.000 0.000 0.360 40 S C 1.369 176.137 174.600 0.280 0.000 1.023 40 S CA 0.992 59.373 58.200 0.301 0.000 1.114 40 S CB -1.180 62.109 63.200 0.148 0.000 0.907 40 S HN 1.224 nan 8.310 nan 0.000 0.470 41 G N -1.124 107.866 108.800 0.318 0.000 2.258 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 41 G C -0.112 174.870 174.900 0.138 0.000 1.006 41 G CA 0.032 45.242 45.100 0.183 0.000 0.620 41 G HN 1.014 nan 8.290 nan 0.000 0.511 42 L N 2.249 123.567 121.223 0.159 0.000 2.283 42 L HA 0.793 5.133 4.340 0.000 0.000 0.287 42 L C 0.511 177.432 176.870 0.085 0.000 1.073 42 L CA -0.973 53.917 54.840 0.083 0.000 0.822 42 L CB 0.552 42.693 42.059 0.137 0.000 1.186 42 L HN 0.213 nan 8.230 nan 0.000 0.436 43 R N 4.634 125.113 120.500 -0.036 0.000 2.298 43 R HA 0.506 4.846 4.340 0.000 0.000 0.310 43 R C -1.136 175.070 176.300 -0.157 0.000 1.068 43 R CA 0.267 56.376 56.100 0.016 0.000 0.957 43 R CB 0.435 30.750 30.300 0.025 0.000 1.003 43 R HN 0.380 nan 8.270 nan 0.000 0.454 44 F N 0.483 120.499 119.950 0.110 0.000 2.538 44 F HA 0.474 5.001 4.527 0.000 0.000 0.325 44 F C 0.285 176.155 175.800 0.117 0.000 1.066 44 F CA -0.663 57.422 58.000 0.143 0.000 0.946 44 F CB 2.065 41.221 39.000 0.260 0.000 1.199 44 F HN 0.321 nan 8.300 nan 0.000 0.473 45 E N 0.648 121.006 120.200 0.265 0.000 2.308 45 E HA 0.553 4.903 4.350 0.000 0.000 0.275 45 E C -1.008 175.675 176.600 0.139 0.000 0.890 45 E CA -0.719 55.782 56.400 0.168 0.000 0.754 45 E CB 2.854 32.618 29.700 0.107 0.000 1.207 45 E HN 0.593 nan 8.360 nan 0.000 0.426 46 T N 1.047 115.658 114.554 0.095 0.000 2.671 46 T HA 0.304 4.654 4.350 0.000 0.000 0.300 46 T C -1.502 173.219 174.700 0.034 0.000 1.238 46 T CA -0.500 61.635 62.100 0.057 0.000 1.020 46 T CB 1.541 70.423 68.868 0.023 0.000 1.503 46 T HN 0.356 nan 8.240 nan 0.000 0.497 47 Q N 0.984 120.796 119.800 0.021 0.000 2.214 47 Q HA 0.521 4.861 4.340 0.000 0.000 0.251 47 Q C 1.147 177.148 176.000 0.002 0.000 0.936 47 Q CA -0.442 55.371 55.803 0.016 0.000 0.894 47 Q CB 1.709 30.458 28.738 0.019 0.000 1.252 47 Q HN 0.542 nan 8.270 nan 0.000 0.448 48 L N 1.593 122.819 121.223 0.004 0.000 2.012 48 L HA -0.263 4.077 4.340 0.000 0.000 0.210 48 L C 2.167 179.041 176.870 0.006 0.000 1.073 48 L CA 1.593 56.431 54.840 -0.003 0.000 0.748 48 L CB -0.185 41.878 42.059 0.007 0.000 0.891 48 L HN 0.700 nan 8.230 nan 0.000 0.431 49 K N -0.987 119.420 120.400 0.013 0.000 2.281 49 K HA -0.172 4.148 4.320 0.000 0.000 0.203 49 K C 1.776 178.396 176.600 0.033 0.000 1.046 49 K CA 1.638 57.935 56.287 0.017 0.000 0.938 49 K CB 0.059 32.565 32.500 0.010 0.000 0.737 49 K HN 0.292 nan 8.250 nan 0.000 0.458 50 T N 1.103 115.677 114.554 0.033 0.000 2.812 50 T HA -0.055 4.295 4.350 0.000 0.000 0.264 50 T C 1.661 176.443 174.700 0.137 0.000 1.042 50 T CA 1.099 63.236 62.100 0.062 0.000 1.140 50 T CB -0.020 68.864 68.868 0.027 0.000 0.870 50 T HN 0.144 nan 8.240 nan 0.000 0.445 51 L N 0.762 122.007 121.223 0.038 0.000 2.068 51 L HA 0.160 4.500 4.340 0.000 0.000 0.204 51 L C 2.253 179.242 176.870 0.199 0.000 1.076 51 L CA 0.636 55.491 54.840 0.024 0.000 0.753 51 L CB -0.567 41.396 42.059 -0.160 0.000 0.910 51 L HN 0.135 nan 8.230 nan 0.000 0.439 52 A N -0.087 122.791 122.820 0.097 0.000 2.711 52 A HA -0.043 4.277 4.320 0.000 0.000 0.242 52 A C 1.476 179.101 177.584 0.067 0.000 1.607 52 A CA 0.432 52.517 52.037 0.080 0.000 1.370 52 A CB -0.531 18.490 19.000 0.036 0.000 0.934 52 A HN 0.520 nan 8.150 nan 0.000 0.628 53 Q N -1.050 118.833 119.800 0.138 0.000 2.245 53 Q HA 0.326 4.666 4.340 0.000 0.000 0.250 53 Q C -0.833 175.035 176.000 -0.220 0.000 0.830 53 Q CA 0.436 56.238 55.803 -0.002 0.000 0.950 53 Q CB 0.502 29.306 28.738 0.110 0.000 1.124 53 Q HN 0.429 nan 8.270 nan 0.000 0.502 54 F N 0.641 120.593 119.950 0.003 0.000 2.769 54 F HA 0.425 4.952 4.527 0.000 0.000 0.358 54 F C -2.171 173.658 175.800 0.048 0.000 1.285 54 F CA -2.215 55.765 58.000 -0.032 0.000 1.199 54 F CB 1.814 40.721 39.000 -0.156 0.000 1.558 54 F HN 0.025 nan 8.300 nan 0.000 0.583 55 P HA -0.145 nan 4.420 nan 0.000 0.221 55 P C 1.020 178.378 177.300 0.097 0.000 1.145 55 P CA 1.402 64.557 63.100 0.092 0.000 0.795 55 P CB 0.280 32.000 31.700 0.033 0.000 0.775 56 E N -0.806 119.458 120.200 0.106 0.000 2.285 56 E HA -0.037 4.313 4.350 0.000 0.000 0.194 56 E C 0.961 177.619 176.600 0.097 0.000 0.997 56 E CA 0.621 57.074 56.400 0.088 0.000 0.845 56 E CB -0.358 29.389 29.700 0.077 0.000 0.782 56 E HN 0.387 nan 8.360 nan 0.000 0.491 57 T N -1.184 113.460 114.554 0.149 0.000 2.788 57 T HA 0.091 4.441 4.350 0.000 0.000 0.280 57 T C 1.137 175.896 174.700 0.099 0.000 0.984 57 T CA -0.747 61.430 62.100 0.127 0.000 0.972 57 T CB 1.203 70.192 68.868 0.202 0.000 1.039 57 T HN -0.062 nan 8.240 nan 0.000 0.530 58 L N 0.617 121.870 121.223 0.050 0.000 1.994 58 L HA 0.102 4.442 4.340 0.000 0.000 0.208 58 L C 2.279 179.185 176.870 0.060 0.000 1.071 58 L CA 1.628 56.478 54.840 0.017 0.000 0.745 58 L CB -1.109 40.875 42.059 -0.125 0.000 0.892 58 L HN 0.786 nan 8.230 nan 0.000 0.431 59 L N -0.915 120.339 121.223 0.050 0.000 2.313 59 L HA 0.018 4.358 4.340 0.000 0.000 0.214 59 L C 2.277 179.121 176.870 -0.044 0.000 1.119 59 L CA 0.762 55.563 54.840 -0.063 0.000 0.809 59 L CB -0.943 40.974 42.059 -0.237 0.000 0.933 59 L HN 0.459 nan 8.230 nan 0.000 0.449 60 G N -1.728 107.138 108.800 0.108 0.000 2.683 60 G HA2 -0.126 3.834 3.960 0.000 0.000 0.213 60 G HA3 -0.126 3.834 3.960 0.000 0.000 0.213 60 G C 0.318 175.272 174.900 0.090 0.000 1.142 60 G CA -0.058 45.132 45.100 0.149 0.000 0.793 60 G HN 0.144 nan 8.290 nan 0.000 0.534 61 D N 0.465 120.912 120.400 0.078 0.000 2.373 61 D HA 0.224 4.864 4.640 0.000 0.000 0.227 61 D C -1.271 175.072 176.300 0.072 0.000 1.091 61 D CA -2.075 51.968 54.000 0.071 0.000 0.840 61 D CB 2.407 43.252 40.800 0.074 0.000 1.060 61 D HN -0.003 nan 8.370 nan 0.000 0.502 62 P HA -0.179 nan 4.420 nan 0.000 0.219 62 P C 1.149 178.529 177.300 0.133 0.000 1.146 62 P CA 0.853 64.011 63.100 0.096 0.000 0.808 62 P CB 0.677 32.430 31.700 0.087 0.000 0.779 63 K N 0.827 121.292 120.400 0.108 0.000 2.103 63 K HA -0.071 4.249 4.320 0.000 0.000 0.204 63 K C 2.133 178.811 176.600 0.130 0.000 1.052 63 K CA 1.472 57.824 56.287 0.109 0.000 0.945 63 K CB -0.317 32.230 32.500 0.078 0.000 0.722 63 K HN 0.005 nan 8.250 nan 0.000 0.443 64 K N -0.119 120.361 120.400 0.133 0.000 2.116 64 K HA -0.065 4.255 4.320 0.000 0.000 0.203 64 K C 2.065 178.835 176.600 0.283 0.000 1.052 64 K CA 1.362 57.748 56.287 0.165 0.000 0.952 64 K CB -0.031 32.538 32.500 0.116 0.000 0.729 64 K HN 0.214 nan 8.250 nan 0.000 0.446 65 R N 0.880 121.546 120.500 0.277 0.000 2.153 65 R HA 0.057 4.397 4.340 0.000 0.000 0.218 65 R C 2.178 178.841 176.300 0.605 0.000 1.072 65 R CA 0.817 57.168 56.100 0.418 0.000 0.990 65 R CB -0.446 29.903 30.300 0.083 0.000 0.889 65 R HN 0.072 nan 8.270 nan 0.000 0.452 66 M N 1.524 121.390 119.600 0.444 0.000 2.108 66 M HA -0.245 4.235 4.480 0.000 0.000 0.257 66 M C 2.420 178.887 176.300 0.278 0.000 1.071 66 M CA 2.074 57.614 55.300 0.402 0.000 1.093 66 M CB -0.108 32.645 32.600 0.256 0.000 1.345 66 M HN 0.196 nan 8.290 nan 0.000 0.403 67 R N -0.358 120.239 120.500 0.161 0.000 2.139 67 R HA -0.198 4.142 4.340 0.000 0.000 0.243 67 R C 0.908 177.050 176.300 -0.264 0.000 1.145 67 R CA 2.085 58.118 56.100 -0.111 0.000 0.976 67 R CB -0.501 29.634 30.300 -0.276 0.000 0.866 67 R HN 0.570 nan 8.270 nan 0.000 0.449 68 Y N -1.166 119.209 120.300 0.125 0.000 2.485 68 Y HA 0.206 4.756 4.550 0.000 0.000 0.260 68 Y C 0.206 176.128 175.900 0.037 0.000 1.173 68 Y CA -0.778 57.307 58.100 -0.025 0.000 1.252 68 Y CB -0.040 38.166 38.460 -0.423 0.000 1.123 68 Y HN -0.045 nan 8.280 nan 0.000 0.524 69 F N 2.190 122.093 119.950 -0.079 0.000 2.471 69 F HA 0.137 4.664 4.527 -0.000 0.000 0.353 69 F C 0.102 175.765 175.800 -0.229 0.000 1.113 69 F CA -0.446 57.292 58.000 -0.436 0.000 1.262 69 F CB 0.728 39.455 39.000 -0.454 0.000 1.146 69 F HN -0.010 nan 8.300 nan 0.000 0.578 70 D N 8.192 128.757 120.400 0.274 0.000 2.462 70 D HA 0.284 4.924 4.640 0.000 0.000 0.249 70 D C -2.066 174.088 176.300 -0.243 0.000 1.117 70 D CA -2.415 51.554 54.000 -0.052 0.000 0.900 70 D CB 1.568 42.395 40.800 0.046 0.000 1.039 70 D HN 0.180 nan 8.370 nan 0.000 0.516 71 P HA -0.168 nan 4.420 nan 0.000 0.217 71 P C 1.772 178.945 177.300 -0.213 0.000 1.151 71 P CA 0.358 63.050 63.100 -0.680 0.000 0.849 71 P CB 0.440 31.781 31.700 -0.598 0.000 0.787 72 L N -0.670 120.461 121.223 -0.154 0.000 1.970 72 L HA -0.151 4.189 4.340 0.000 0.000 0.212 72 L C 1.978 178.836 176.870 -0.020 0.000 1.071 72 L CA 2.189 56.983 54.840 -0.077 0.000 0.751 72 L CB -0.961 41.051 42.059 -0.078 0.000 0.889 72 L HN -0.015 nan 8.230 nan 0.000 0.432 73 R N -0.572 119.930 120.500 0.003 0.000 2.317 73 R HA 0.005 4.345 4.340 0.000 0.000 0.208 73 R C 0.196 176.560 176.300 0.106 0.000 0.914 73 R CA 0.163 56.288 56.100 0.041 0.000 1.060 73 R CB -0.162 30.153 30.300 0.025 0.000 1.015 73 R HN 0.387 nan 8.270 nan 0.000 0.498 74 N N 2.034 120.848 118.700 0.189 0.000 2.671 74 N HA -0.224 4.516 4.740 0.000 0.000 0.261 74 N C -1.377 174.247 175.510 0.190 0.000 1.053 74 N CA 1.274 54.520 53.050 0.327 0.000 0.732 74 N CB -0.618 37.986 38.487 0.195 0.000 0.887 74 N HN 0.655 nan 8.380 nan 0.000 0.546 75 E N -0.946 119.367 120.200 0.189 0.000 2.439 75 E HA 0.398 4.748 4.350 0.000 0.000 0.279 75 E C -1.403 175.204 176.600 0.012 0.000 1.077 75 E CA -0.998 55.461 56.400 0.098 0.000 0.849 75 E CB 0.622 30.424 29.700 0.170 0.000 1.408 75 E HN 0.089 nan 8.360 nan 0.000 0.457 76 Y N 0.403 120.791 120.300 0.147 0.000 2.360 76 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 76 Y C -0.844 175.141 175.900 0.143 0.000 1.039 76 Y CA -0.825 57.359 58.100 0.140 0.000 1.109 76 Y CB 1.472 40.024 38.460 0.152 0.000 1.201 76 Y HN 0.472 nan 8.280 nan 0.000 0.458 77 F N 4.441 124.359 119.950 -0.055 0.000 2.482 77 F HA 0.688 5.215 4.527 -0.000 0.000 0.331 77 F C -1.892 173.716 175.800 -0.320 0.000 1.115 77 F CA -1.905 56.054 58.000 -0.069 0.000 0.955 77 F CB 0.610 39.607 39.000 -0.004 0.000 1.136 77 F HN 0.271 nan 8.300 nan 0.000 0.452 78 F N 4.281 123.693 119.950 -0.897 0.000 2.536 78 F HA 0.233 4.760 4.527 -0.000 0.000 0.322 78 F C -0.137 175.039 175.800 -1.040 0.000 1.144 78 F CA -1.005 56.548 58.000 -0.745 0.000 0.924 78 F CB 1.385 40.152 39.000 -0.389 0.000 1.181 78 F HN 0.331 nan 8.300 nan 0.000 0.438 79 D N 4.278 124.291 120.400 -0.644 0.000 2.713 79 D HA 0.227 4.867 4.640 0.000 0.000 0.229 79 D C -0.016 176.175 176.300 -0.182 0.000 1.136 79 D CA 0.246 54.051 54.000 -0.326 0.000 1.010 79 D CB -0.028 40.739 40.800 -0.055 0.000 1.084 79 D HN 0.509 nan 8.370 nan 0.000 0.495 80 R N 0.390 120.789 120.500 -0.168 0.000 2.922 80 R HA 0.334 4.674 4.340 0.000 0.000 0.256 80 R C 0.202 176.481 176.300 -0.035 0.000 1.138 80 R CA -1.047 54.970 56.100 -0.137 0.000 0.995 80 R CB 0.696 30.858 30.300 -0.230 0.000 1.226 80 R HN 0.119 nan 8.270 nan 0.000 0.481 81 N N 1.304 119.999 118.700 -0.007 0.000 2.359 81 N HA -0.085 4.655 4.740 0.000 0.000 0.261 81 N C 0.300 175.878 175.510 0.114 0.000 1.267 81 N CA 0.459 53.545 53.050 0.059 0.000 0.864 81 N CB 0.703 39.235 38.487 0.075 0.000 1.063 81 N HN 0.419 nan 8.380 nan 0.000 0.474 82 R N 3.715 124.293 120.500 0.130 0.000 2.062 82 R HA 0.005 4.345 4.340 0.000 0.000 0.226 82 R C -0.592 175.850 176.300 0.236 0.000 1.125 82 R CA 1.036 57.254 56.100 0.197 0.000 0.966 82 R CB -0.822 29.586 30.300 0.180 0.000 0.861 82 R HN 0.609 nan 8.270 nan 0.000 0.433 83 P HA -0.064 nan 4.420 nan 0.000 0.221 83 P C 0.590 177.984 177.300 0.156 0.000 1.145 83 P CA 1.388 64.577 63.100 0.149 0.000 0.795 83 P CB 0.175 31.929 31.700 0.090 0.000 0.775 84 S N -0.960 114.864 115.700 0.207 0.000 2.436 84 S HA -0.037 4.433 4.470 0.000 0.000 0.228 84 S C 1.502 176.250 174.600 0.247 0.000 1.014 84 S CA 0.305 58.684 58.200 0.297 0.000 0.950 84 S CB -0.976 62.467 63.200 0.405 0.000 0.784 84 S HN 0.048 nan 8.310 nan 0.000 0.504 85 F N 2.930 122.875 119.950 -0.009 0.000 2.269 85 F HA -0.116 4.411 4.527 -0.000 0.000 0.301 85 F C 1.855 177.489 175.800 -0.277 0.000 1.082 85 F CA 0.849 58.674 58.000 -0.293 0.000 1.360 85 F CB -0.308 38.310 39.000 -0.636 0.000 1.041 85 F HN 0.122 nan 8.300 nan 0.000 0.512 86 D N 0.107 120.503 120.400 -0.007 0.000 2.104 86 D HA -0.211 4.429 4.640 0.000 0.000 0.194 86 D C 2.361 178.630 176.300 -0.053 0.000 0.994 86 D CA 1.617 55.656 54.000 0.065 0.000 0.830 86 D CB -0.456 40.429 40.800 0.142 0.000 0.959 86 D HN 0.351 nan 8.370 nan 0.000 0.452 87 A N 0.846 123.649 122.820 -0.028 0.000 1.930 87 A HA -0.122 4.198 4.320 0.000 0.000 0.217 87 A C 2.189 179.787 177.584 0.024 0.000 1.175 87 A CA 0.656 52.723 52.037 0.050 0.000 0.627 87 A CB -0.328 18.693 19.000 0.036 0.000 0.815 87 A HN 0.114 nan 8.150 nan 0.000 0.443 88 I N -0.499 119.945 120.570 -0.210 0.000 2.113 88 I HA -0.209 3.961 4.170 0.000 0.000 0.238 88 I C 2.439 178.338 176.117 -0.365 0.000 1.070 88 I CA 1.313 62.357 61.300 -0.426 0.000 1.332 88 I CB -1.392 36.044 38.000 -0.940 0.000 1.044 88 I HN 0.364 nan 8.210 nan 0.000 0.402 89 L N 0.142 120.927 121.223 -0.729 0.000 2.042 89 L HA -0.270 4.070 4.340 0.000 0.000 0.210 89 L C 2.560 179.417 176.870 -0.021 0.000 1.076 89 L CA 1.781 56.370 54.840 -0.417 0.000 0.749 89 L CB -1.160 40.625 42.059 -0.457 0.000 0.893 89 L HN 0.229 nan 8.230 nan 0.000 0.432 90 Y N -1.265 118.981 120.300 -0.089 0.000 2.207 90 Y HA -0.344 4.206 4.550 0.000 0.000 0.287 90 Y C 2.524 178.439 175.900 0.024 0.000 1.156 90 Y CA 1.943 60.038 58.100 -0.008 0.000 1.182 90 Y CB -0.750 37.706 38.460 -0.007 0.000 0.979 90 Y HN 0.420 nan 8.280 nan 0.000 0.521 91 Y N -0.252 119.962 120.300 -0.143 0.000 2.069 91 Y HA -0.415 4.135 4.550 -0.000 0.000 0.278 91 Y C 1.978 177.627 175.900 -0.417 0.000 1.175 91 Y CA 2.202 60.114 58.100 -0.314 0.000 1.134 91 Y CB -1.269 36.949 38.460 -0.403 0.000 0.965 91 Y HN 0.222 nan 8.280 nan 0.000 0.498 92 Y N 0.487 120.548 120.300 -0.398 0.000 2.089 92 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 92 Y C 2.751 178.508 175.900 -0.238 0.000 1.139 92 Y CA 2.210 60.106 58.100 -0.341 0.000 1.123 92 Y CB -1.028 37.312 38.460 -0.201 0.000 0.980 92 Y HN 0.194 nan 8.280 nan 0.000 0.493 93 Q N -0.369 119.388 119.800 -0.073 0.000 2.135 93 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 93 Q C 2.287 178.119 176.000 -0.279 0.000 0.981 93 Q CA 2.033 57.755 55.803 -0.136 0.000 0.856 93 Q CB -0.423 28.260 28.738 -0.092 0.000 0.902 93 Q HN 0.546 nan 8.270 nan 0.000 0.425 94 S N -0.981 114.386 115.700 -0.555 0.000 2.522 94 S HA 0.133 4.603 4.470 0.000 0.000 0.227 94 S C 1.401 175.833 174.600 -0.280 0.000 0.986 94 S CA 0.366 58.246 58.200 -0.533 0.000 0.929 94 S CB 0.274 62.950 63.200 -0.872 0.000 0.769 94 S HN 0.541 nan 8.310 nan 0.000 0.529 95 G N 0.142 108.799 108.800 -0.239 0.000 2.149 95 G HA2 0.191 4.151 3.960 0.000 0.000 0.235 95 G HA3 0.191 4.151 3.960 0.000 0.000 0.235 95 G C 0.838 175.662 174.900 -0.126 0.000 1.018 95 G CA 0.136 45.158 45.100 -0.130 0.000 0.728 95 G HN 1.827 nan 8.290 nan 0.000 0.508 96 G N -1.283 107.307 108.800 -0.350 0.000 2.227 96 G HA2 -0.067 3.893 3.960 0.000 0.000 0.168 96 G HA3 -0.067 3.893 3.960 0.000 0.000 0.168 96 G C 0.230 175.098 174.900 -0.053 0.000 1.006 96 G CA 0.651 45.537 45.100 -0.356 0.000 0.684 96 G HN 1.125 nan 8.290 nan 0.000 0.489 97 R N 1.253 121.720 120.500 -0.055 0.000 2.308 97 R HA 0.454 4.794 4.340 0.000 0.000 0.325 97 R C -0.037 176.420 176.300 0.262 0.000 1.161 97 R CA -0.563 55.601 56.100 0.107 0.000 1.022 97 R CB 0.007 30.358 30.300 0.085 0.000 1.091 97 R HN 0.164 nan 8.270 nan 0.000 0.497 98 L N 6.017 127.410 121.223 0.283 0.000 2.259 98 L HA 0.418 4.758 4.340 0.000 0.000 0.288 98 L C -1.053 175.903 176.870 0.144 0.000 1.051 98 L CA -0.195 54.758 54.840 0.189 0.000 0.824 98 L CB 0.616 42.653 42.059 -0.036 0.000 1.206 98 L HN 0.655 nan 8.230 nan 0.000 0.429 99 R N 4.794 125.378 120.500 0.140 0.000 2.494 99 R HA 0.411 4.751 4.340 0.000 0.000 0.305 99 R C -0.502 175.715 176.300 -0.138 0.000 0.959 99 R CA -0.731 55.387 56.100 0.030 0.000 0.864 99 R CB 2.023 32.329 30.300 0.010 0.000 1.159 99 R HN 0.636 nan 8.270 nan 0.000 0.446 100 R N 4.029 124.374 120.500 -0.259 0.000 2.298 100 R HA 0.240 4.580 4.340 0.000 0.000 0.310 100 R C -1.901 174.076 176.300 -0.538 0.000 1.068 100 R CA -1.282 54.362 56.100 -0.760 0.000 0.957 100 R CB 0.632 30.676 30.300 -0.427 0.000 1.003 100 R HN 0.307 nan 8.270 nan 0.000 0.454 101 P HA -0.032 nan 4.420 nan 0.000 0.275 101 P C 1.221 178.380 177.300 -0.234 0.000 1.276 101 P CA -0.148 62.757 63.100 -0.326 0.000 0.782 101 P CB 1.019 32.556 31.700 -0.272 0.000 0.851 102 V N 1.994 121.812 119.914 -0.161 0.000 2.418 102 V HA -0.341 3.779 4.120 0.000 0.000 0.258 102 V C 1.755 177.799 176.094 -0.083 0.000 1.088 102 V CA 2.336 64.572 62.300 -0.107 0.000 1.091 102 V CB -1.689 30.088 31.823 -0.076 0.000 0.669 102 V HN 0.562 nan 8.190 nan 0.000 0.461 103 N N 0.658 119.310 118.700 -0.079 0.000 2.521 103 N HA 0.022 4.762 4.740 0.000 0.000 0.188 103 N C 0.253 175.739 175.510 -0.040 0.000 1.146 103 N CA 0.657 53.678 53.050 -0.048 0.000 0.893 103 N CB 0.209 38.675 38.487 -0.034 0.000 0.975 103 N HN 0.545 nan 8.380 nan 0.000 0.451 104 V N 1.736 121.608 119.914 -0.071 0.000 2.444 104 V HA 0.350 4.470 4.120 0.000 0.000 0.294 104 V C -2.330 173.753 176.094 -0.019 0.000 1.022 104 V CA -1.863 60.414 62.300 -0.037 0.000 0.850 104 V CB 1.904 33.695 31.823 -0.055 0.000 0.992 104 V HN -0.077 nan 8.190 nan 0.000 0.426 105 P HA -0.011 nan 4.420 nan 0.000 0.265 105 P C 0.839 178.185 177.300 0.076 0.000 1.187 105 P CA 0.005 63.126 63.100 0.035 0.000 0.766 105 P CB 0.598 32.320 31.700 0.037 0.000 0.820 106 L N 4.009 125.270 121.223 0.064 0.000 2.012 106 L HA -0.179 4.161 4.340 0.000 0.000 0.210 106 L C 1.755 178.690 176.870 0.108 0.000 1.073 106 L CA 2.386 57.285 54.840 0.099 0.000 0.748 106 L CB -1.303 40.791 42.059 0.060 0.000 0.891 106 L HN 0.514 nan 8.230 nan 0.000 0.431 107 D N -0.631 119.809 120.400 0.067 0.000 2.117 107 D HA -0.259 4.381 4.640 0.000 0.000 0.197 107 D C 2.243 178.576 176.300 0.055 0.000 0.987 107 D CA 1.515 55.543 54.000 0.048 0.000 0.829 107 D CB -0.688 40.129 40.800 0.030 0.000 0.961 107 D HN 0.466 nan 8.370 nan 0.000 0.460 108 I N -0.347 120.268 120.570 0.074 0.000 2.179 108 I HA -0.222 3.948 4.170 0.000 0.000 0.242 108 I C 2.482 178.671 176.117 0.120 0.000 1.088 108 I CA 0.964 62.312 61.300 0.079 0.000 1.357 108 I CB -0.363 37.688 38.000 0.084 0.000 1.051 108 I HN -0.122 nan 8.210 nan 0.000 0.409 109 F N 1.465 121.416 119.950 0.001 0.000 2.216 109 F HA -0.192 4.336 4.527 0.000 0.000 0.300 109 F C 2.623 178.421 175.800 -0.003 0.000 1.085 109 F CA 1.403 59.404 58.000 0.002 0.000 1.326 109 F CB -0.301 38.693 39.000 -0.010 0.000 1.027 109 F HN -0.072 nan 8.300 nan 0.000 0.497 110 S N -0.256 115.430 115.700 -0.023 0.000 2.383 110 S HA -0.196 4.274 4.470 0.000 0.000 0.227 110 S C 1.834 176.355 174.600 -0.131 0.000 1.026 110 S CA 1.243 59.374 58.200 -0.115 0.000 0.981 110 S CB -0.340 62.846 63.200 -0.023 0.000 0.818 110 S HN 0.434 nan 8.310 nan 0.000 0.472 111 E N 1.703 121.859 120.200 -0.073 0.000 2.153 111 E HA -0.142 4.208 4.350 0.000 0.000 0.194 111 E C 1.800 178.353 176.600 -0.077 0.000 0.988 111 E CA 1.192 57.556 56.400 -0.059 0.000 0.811 111 E CB -0.154 29.525 29.700 -0.034 0.000 0.746 111 E HN 0.291 nan 8.360 nan 0.000 0.466 112 E N 0.251 120.382 120.200 -0.115 0.000 2.046 112 E HA -0.092 4.258 4.350 0.000 0.000 0.190 112 E C 2.157 178.709 176.600 -0.080 0.000 0.982 112 E CA 0.594 56.949 56.400 -0.074 0.000 0.800 112 E CB -0.306 29.393 29.700 -0.002 0.000 0.756 112 E HN 0.315 nan 8.360 nan 0.000 0.449 113 I N 1.456 121.839 120.570 -0.313 0.000 2.145 113 I HA -0.303 3.867 4.170 0.000 0.000 0.244 113 I C 2.348 178.361 176.117 -0.174 0.000 1.075 113 I CA 1.413 62.515 61.300 -0.329 0.000 1.332 113 I CB -0.958 36.773 38.000 -0.449 0.000 1.033 113 I HN 0.121 nan 8.210 nan 0.000 0.410 114 R N -0.159 120.258 120.500 -0.138 0.000 2.070 114 R HA -0.207 4.133 4.340 0.000 0.000 0.233 114 R C 2.373 178.616 176.300 -0.095 0.000 1.137 114 R CA 1.600 57.643 56.100 -0.094 0.000 0.945 114 R CB -0.792 29.472 30.300 -0.059 0.000 0.845 114 R HN 0.239 nan 8.270 nan 0.000 0.430 115 F N 0.871 120.681 119.950 -0.234 0.000 2.120 115 F HA -0.254 4.273 4.527 0.000 0.000 0.300 115 F C 1.533 177.104 175.800 -0.382 0.000 1.095 115 F CA 1.517 59.316 58.000 -0.334 0.000 1.249 115 F CB -0.330 38.361 39.000 -0.515 0.000 0.995 115 F HN -0.005 nan 8.300 nan 0.000 0.480 116 Y N 0.517 120.668 120.300 -0.249 0.000 2.529 116 Y HA 0.069 4.619 4.550 -0.000 0.000 0.290 116 Y C 0.636 176.387 175.900 -0.248 0.000 1.177 116 Y CA 0.556 58.461 58.100 -0.324 0.000 1.305 116 Y CB -0.589 37.767 38.460 -0.172 0.000 1.047 116 Y HN 0.143 nan 8.280 nan 0.000 0.522 117 E N -0.302 119.820 120.200 -0.131 0.000 2.320 117 E HA -0.265 4.085 4.350 0.000 0.000 0.234 117 E C 0.689 177.244 176.600 -0.074 0.000 1.183 117 E CA 0.151 56.492 56.400 -0.098 0.000 0.713 117 E CB -1.615 28.033 29.700 -0.087 0.000 1.226 117 E HN 0.567 nan 8.360 nan 0.000 0.382 118 L N -0.833 120.303 121.223 -0.145 0.000 2.072 118 L HA 0.027 4.367 4.340 0.000 0.000 0.205 118 L C 1.545 178.313 176.870 -0.169 0.000 1.079 118 L CA 1.539 56.224 54.840 -0.259 0.000 0.752 118 L CB -0.193 41.513 42.059 -0.590 0.000 0.906 118 L HN 0.306 nan 8.230 nan 0.000 0.436 119 G N 0.000 108.709 108.800 -0.152 0.000 5.446 119 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925