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 1eqt_1_B DATA FIRST_RESID 2 DATA SEQUENCE GYSSDTTPcc FAYIARPMPR AHIKEYFYTS GKcSNPAVVF VTRKNRQVcA DATA SEQUENCE NPEKKWVREY INSLEMS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.454 174.900 -0.744 0.000 0.946 2 G CA 0.000 44.775 45.100 -0.541 0.000 0.502 3 Y N 0.103 120.406 120.300 0.005 0.000 2.705 3 Y HA 0.748 5.298 4.550 0.000 0.000 0.332 3 Y C 0.881 176.783 175.900 0.003 0.000 1.157 3 Y CA -0.722 57.380 58.100 0.004 0.000 1.091 3 Y CB 1.532 39.997 38.460 0.008 0.000 1.301 3 Y HN 0.792 nan 8.280 nan 0.000 0.488 4 S N -0.324 115.483 115.700 0.179 0.000 2.608 4 S HA 0.148 4.618 4.470 0.000 0.000 0.261 4 S C 0.677 175.333 174.600 0.093 0.000 1.314 4 S CA -0.076 58.180 58.200 0.093 0.000 0.992 4 S CB 0.897 64.133 63.200 0.061 0.000 0.935 4 S HN 0.791 nan 8.310 nan 0.000 0.564 5 S N -0.856 114.879 115.700 0.058 0.000 2.660 5 S HA 0.190 4.661 4.470 0.000 0.000 0.227 5 S C -0.388 174.235 174.600 0.038 0.000 0.948 5 S CA -0.617 57.614 58.200 0.051 0.000 0.948 5 S CB -0.659 62.563 63.200 0.038 0.000 0.779 5 S HN 0.652 nan 8.310 nan 0.000 0.487 6 D N 3.425 123.845 120.400 0.034 0.000 2.357 6 D HA 0.284 4.924 4.640 0.000 0.000 0.242 6 D C 0.802 177.114 176.300 0.020 0.000 1.153 6 D CA 0.291 54.303 54.000 0.021 0.000 0.918 6 D CB 1.024 41.831 40.800 0.011 0.000 1.181 6 D HN 0.454 nan 8.370 nan 0.000 0.435 7 T N -1.964 112.599 114.554 0.015 0.000 2.849 7 T HA 0.547 4.897 4.350 0.000 0.000 0.284 7 T C 0.037 174.742 174.700 0.009 0.000 1.004 7 T CA -0.601 61.510 62.100 0.018 0.000 1.021 7 T CB 0.865 69.748 68.868 0.025 0.000 1.013 7 T HN 0.168 nan 8.240 nan 0.000 0.527 8 T N 2.907 117.469 114.554 0.014 0.000 2.879 8 T HA 0.536 4.886 4.350 0.000 0.000 0.290 8 T C -2.618 172.106 174.700 0.039 0.000 0.993 8 T CA -0.952 61.154 62.100 0.009 0.000 0.975 8 T CB 1.440 70.296 68.868 -0.019 0.000 0.981 8 T HN 0.692 nan 8.240 nan 0.000 0.439 9 P HA 0.457 nan 4.420 nan 0.000 0.276 9 P C -0.880 176.455 177.300 0.058 0.000 1.243 9 P CA -0.285 62.873 63.100 0.098 0.000 0.768 9 P CB 0.224 32.030 31.700 0.177 0.000 0.856 10 c N 2.768 121.374 118.600 0.011 0.000 2.667 10 c HA 0.561 5.131 4.570 0.000 0.000 0.323 10 c C 0.281 174.179 174.090 -0.321 0.000 1.214 10 c CA -0.288 55.942 56.329 -0.165 0.000 1.721 10 c CB 1.866 44.238 42.510 -0.230 0.000 2.275 10 c HN 0.629 nan 8.230 nan 0.000 0.491 11 c N 1.035 119.310 118.600 -0.541 0.000 2.411 11 c HA 0.591 5.161 4.570 0.000 0.000 0.330 11 c C 0.342 173.893 174.090 -0.898 0.000 1.224 11 c CA -0.260 55.776 56.329 -0.489 0.000 1.770 11 c CB -0.210 42.158 42.510 -0.237 0.000 2.297 11 c HN 0.944 nan 8.230 nan 0.000 0.507 12 F N 1.052 120.923 119.950 -0.132 0.000 2.798 12 F HA 0.482 5.009 4.527 -0.000 0.000 0.328 12 F C 0.971 176.624 175.800 -0.245 0.000 1.098 12 F CA 0.186 58.087 58.000 -0.165 0.000 1.172 12 F CB 0.220 39.165 39.000 -0.090 0.000 1.072 12 F HN 0.670 nan 8.300 nan 0.000 0.555 13 A N -0.789 121.917 122.820 -0.189 0.000 2.594 13 A HA 0.714 5.034 4.320 0.000 0.000 0.295 13 A C -2.039 175.392 177.584 -0.255 0.000 1.071 13 A CA -0.494 51.390 52.037 -0.254 0.000 0.685 13 A CB 0.813 19.781 19.000 -0.053 0.000 1.285 13 A HN 0.025 nan 8.150 nan 0.000 0.405 14 Y N 0.392 120.717 120.300 0.041 0.000 2.387 14 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 14 Y C 0.629 176.586 175.900 0.096 0.000 1.067 14 Y CA -1.216 56.914 58.100 0.050 0.000 1.114 14 Y CB 1.282 39.760 38.460 0.030 0.000 1.208 14 Y HN 0.666 nan 8.280 nan 0.000 0.458 15 I N 2.729 123.481 120.570 0.304 0.000 2.668 15 I HA -0.003 4.167 4.170 0.000 0.000 0.285 15 I C 1.049 177.340 176.117 0.289 0.000 1.168 15 I CA 0.330 61.783 61.300 0.256 0.000 1.424 15 I CB 0.874 39.035 38.000 0.268 0.000 1.377 15 I HN 0.951 nan 8.210 nan 0.000 0.560 16 A N 8.603 131.533 122.820 0.183 0.000 1.841 16 A HA 0.009 4.329 4.320 0.000 0.000 0.214 16 A C 1.154 178.809 177.584 0.118 0.000 1.195 16 A CA 1.002 53.132 52.037 0.155 0.000 0.611 16 A CB -0.028 19.022 19.000 0.083 0.000 0.835 16 A HN 0.677 nan 8.150 nan 0.000 0.443 17 R N -0.202 120.281 120.500 -0.029 0.000 2.540 17 R HA 0.433 4.774 4.340 0.000 0.000 0.287 17 R C -2.867 173.072 176.300 -0.602 0.000 0.980 17 R CA -2.457 53.488 56.100 -0.258 0.000 0.966 17 R CB -0.108 30.069 30.300 -0.204 0.000 1.106 17 R HN 0.137 nan 8.270 nan 0.000 0.480 18 P HA -0.019 nan 4.420 nan 0.000 0.266 18 P C 0.060 176.833 177.300 -0.878 0.000 1.195 18 P CA 0.427 62.312 63.100 -2.026 0.000 0.768 18 P CB 0.444 31.085 31.700 -1.765 0.000 0.838 19 M N 2.839 122.060 119.600 -0.631 0.000 2.267 19 M HA 0.558 5.038 4.480 0.000 0.000 0.303 19 M C -2.377 173.818 176.300 -0.175 0.000 1.164 19 M CA -2.308 52.845 55.300 -0.244 0.000 1.060 19 M CB -0.242 32.321 32.600 -0.062 0.000 1.455 19 M HN 0.021 nan 8.290 nan 0.000 0.483 20 P HA 0.157 nan 4.420 nan 0.000 0.267 20 P C -0.102 177.059 177.300 -0.232 0.000 1.205 20 P CA -0.107 62.809 63.100 -0.307 0.000 0.765 20 P CB 0.573 31.863 31.700 -0.683 0.000 0.828 21 R N 4.643 125.008 120.500 -0.224 0.000 2.152 21 R HA -0.122 4.218 4.340 0.000 0.000 0.232 21 R C 1.707 177.850 176.300 -0.261 0.000 1.117 21 R CA 2.026 57.856 56.100 -0.450 0.000 0.981 21 R CB -1.269 28.658 30.300 -0.623 0.000 0.870 21 R HN 0.483 nan 8.270 nan 0.000 0.451 22 A N -0.640 122.083 122.820 -0.161 0.000 2.066 22 A HA -0.089 4.231 4.320 0.000 0.000 0.218 22 A C 1.456 179.116 177.584 0.126 0.000 1.157 22 A CA 1.245 53.266 52.037 -0.026 0.000 0.670 22 A CB -0.721 18.287 19.000 0.014 0.000 0.804 22 A HN 0.640 nan 8.150 nan 0.000 0.453 23 H N -1.302 117.733 119.070 -0.058 0.000 2.555 23 H HA 0.222 4.778 4.556 0.000 0.000 0.269 23 H C -0.237 175.086 175.328 -0.008 0.000 0.988 23 H CA -0.281 55.754 56.048 -0.023 0.000 1.178 23 H CB 0.136 29.892 29.762 -0.010 0.000 1.373 23 H HN 0.363 nan 8.280 nan 0.000 0.588 24 I N 1.404 122.020 120.570 0.077 0.000 2.331 24 I HA 0.007 4.177 4.170 0.000 0.000 0.292 24 I C 0.958 177.120 176.117 0.075 0.000 0.998 24 I CA -0.095 61.245 61.300 0.068 0.000 1.267 24 I CB 1.935 39.916 38.000 -0.032 0.000 1.386 24 I HN 0.067 nan 8.210 nan 0.000 0.476 25 K N 4.600 125.071 120.400 0.118 0.000 2.099 25 K HA 0.073 4.393 4.320 0.000 0.000 0.203 25 K C 0.434 177.119 176.600 0.142 0.000 1.047 25 K CA 0.872 57.223 56.287 0.107 0.000 0.963 25 K CB 0.459 33.019 32.500 0.100 0.000 0.759 25 K HN 0.733 nan 8.250 nan 0.000 0.451 26 E N -1.020 119.307 120.200 0.211 0.000 2.442 26 E HA 0.124 4.475 4.350 0.000 0.000 0.278 26 E C -1.449 175.386 176.600 0.391 0.000 1.082 26 E CA -0.936 55.624 56.400 0.266 0.000 0.861 26 E CB 1.024 30.821 29.700 0.162 0.000 1.462 26 E HN 0.042 nan 8.360 nan 0.000 0.458 27 Y N -0.396 120.003 120.300 0.166 0.000 2.581 27 Y HA 0.826 5.376 4.550 0.000 0.000 0.345 27 Y C -1.423 174.507 175.900 0.050 0.000 1.036 27 Y CA -1.269 56.844 58.100 0.022 0.000 1.042 27 Y CB 1.727 40.135 38.460 -0.086 0.000 1.289 27 Y HN 0.653 nan 8.280 nan 0.000 0.471 28 F N -0.688 119.043 119.950 -0.367 0.000 2.668 28 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 28 F C -2.277 173.357 175.800 -0.277 0.000 1.117 28 F CA -1.995 55.764 58.000 -0.402 0.000 0.951 28 F CB 1.059 39.925 39.000 -0.222 0.000 1.323 28 F HN 0.518 nan 8.300 nan 0.000 0.451 29 Y N 0.983 121.291 120.300 0.014 0.000 2.334 29 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 29 Y C 0.976 176.911 175.900 0.058 0.000 1.130 29 Y CA -0.347 57.723 58.100 -0.050 0.000 1.163 29 Y CB 1.792 40.249 38.460 -0.005 0.000 1.207 29 Y HN 0.843 nan 8.280 nan 0.000 0.471 30 T N -1.158 113.467 114.554 0.117 0.000 2.828 30 T HA 0.149 4.499 4.350 0.000 0.000 0.290 30 T C 0.433 175.195 174.700 0.104 0.000 1.019 30 T CA -0.995 61.186 62.100 0.135 0.000 1.031 30 T CB 1.119 69.999 68.868 0.021 0.000 1.001 30 T HN 0.612 nan 8.240 nan 0.000 0.531 31 S N 0.021 115.761 115.700 0.067 0.000 2.558 31 S HA 0.243 4.713 4.470 0.000 0.000 0.288 31 S C 1.754 176.341 174.600 -0.022 0.000 1.318 31 S CA -0.153 58.053 58.200 0.009 0.000 1.056 31 S CB -0.229 62.949 63.200 -0.037 0.000 0.853 31 S HN 0.994 nan 8.310 nan 0.000 0.505 32 G N 3.765 112.548 108.800 -0.029 0.000 2.586 32 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 32 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 32 G C 1.251 176.114 174.900 -0.062 0.000 1.128 32 G CA 0.363 45.440 45.100 -0.038 0.000 0.774 32 G HN 0.819 nan 8.290 nan 0.000 0.543 33 K N -0.537 119.794 120.400 -0.114 0.000 2.211 33 K HA 0.018 4.338 4.320 0.000 0.000 0.203 33 K C 0.881 177.416 176.600 -0.107 0.000 1.050 33 K CA 0.011 56.193 56.287 -0.176 0.000 0.945 33 K CB -0.125 32.154 32.500 -0.368 0.000 0.732 33 K HN 0.265 nan 8.250 nan 0.000 0.451 34 c N 0.936 119.484 118.600 -0.086 0.000 2.676 34 c HA 0.059 4.629 4.570 0.000 0.000 0.416 34 c C 1.997 176.050 174.090 -0.062 0.000 1.299 34 c CA -0.438 55.843 56.329 -0.081 0.000 2.048 34 c CB 1.041 43.477 42.510 -0.123 0.000 2.713 34 c HN 0.403 nan 8.230 nan 0.000 0.624 35 S N 1.438 117.113 115.700 -0.042 0.000 2.453 35 S HA -0.038 4.432 4.470 0.000 0.000 0.231 35 S C 0.555 175.138 174.600 -0.028 0.000 1.005 35 S CA 1.008 59.205 58.200 -0.006 0.000 0.949 35 S CB -0.250 62.987 63.200 0.061 0.000 0.774 35 S HN 0.761 nan 8.310 nan 0.000 0.510 36 N N 2.204 120.849 118.700 -0.091 0.000 2.372 36 N HA 0.373 5.113 4.740 0.000 0.000 0.291 36 N C -2.964 172.534 175.510 -0.019 0.000 1.024 36 N CA -1.478 51.539 53.050 -0.056 0.000 0.873 36 N CB 1.175 39.575 38.487 -0.144 0.000 1.206 36 N HN 0.091 nan 8.380 nan 0.000 0.486 37 P HA 0.381 nan 4.420 nan 0.000 0.275 37 P C -1.165 176.192 177.300 0.096 0.000 1.228 37 P CA -0.359 62.765 63.100 0.041 0.000 0.786 37 P CB 0.936 32.648 31.700 0.020 0.000 0.927 38 A N 1.538 124.394 122.820 0.059 0.000 2.605 38 A HA 0.535 4.855 4.320 0.000 0.000 0.294 38 A C -1.245 176.284 177.584 -0.092 0.000 1.062 38 A CA -0.583 51.467 52.037 0.022 0.000 0.682 38 A CB 1.027 20.065 19.000 0.064 0.000 1.278 38 A HN 0.241 nan 8.150 nan 0.000 0.410 39 V N 0.731 120.463 119.914 -0.303 0.000 2.532 39 V HA 0.604 4.724 4.120 0.000 0.000 0.295 39 V C -0.193 175.498 176.094 -0.671 0.000 1.041 39 V CA -0.593 61.337 62.300 -0.617 0.000 0.926 39 V CB 1.534 32.833 31.823 -0.873 0.000 0.992 39 V HN 0.697 nan 8.190 nan 0.000 0.457 40 V N 4.503 123.897 119.914 -0.866 0.000 2.409 40 V HA 0.472 4.592 4.120 0.000 0.000 0.291 40 V C -0.595 175.138 176.094 -0.602 0.000 1.020 40 V CA -0.404 61.437 62.300 -0.766 0.000 0.848 40 V CB 1.366 32.513 31.823 -1.127 0.000 0.990 40 V HN 0.666 nan 8.190 nan 0.000 0.430 41 F N 3.550 123.444 119.950 -0.093 0.000 2.408 41 F HA 0.546 5.074 4.527 0.000 0.000 0.344 41 F C 0.204 176.052 175.800 0.081 0.000 1.112 41 F CA -0.780 57.249 58.000 0.048 0.000 1.096 41 F CB 1.828 40.911 39.000 0.139 0.000 1.129 41 F HN 0.180 nan 8.300 nan 0.000 0.486 42 V N 2.894 123.003 119.914 0.325 0.000 2.370 42 V HA 0.281 4.401 4.120 0.000 0.000 0.283 42 V C 0.276 176.492 176.094 0.203 0.000 1.023 42 V CA -0.786 61.658 62.300 0.240 0.000 0.857 42 V CB 1.336 33.303 31.823 0.241 0.000 0.985 42 V HN 0.886 nan 8.190 nan 0.000 0.443 43 T N 2.431 117.084 114.554 0.165 0.000 2.770 43 T HA 0.283 4.633 4.350 0.000 0.000 0.281 43 T C 1.295 176.045 174.700 0.082 0.000 0.981 43 T CA -0.379 61.798 62.100 0.128 0.000 0.955 43 T CB 0.731 69.667 68.868 0.113 0.000 1.060 43 T HN 0.717 nan 8.240 nan 0.000 0.531 44 R N 0.450 120.976 120.500 0.043 0.000 2.189 44 R HA 0.049 4.390 4.340 0.000 0.000 0.223 44 R C 1.481 177.784 176.300 0.004 0.000 1.092 44 R CA 0.858 56.966 56.100 0.014 0.000 0.989 44 R CB -0.368 29.918 30.300 -0.023 0.000 0.876 44 R HN 0.532 nan 8.270 nan 0.000 0.457 45 K N 0.833 121.233 120.400 0.000 0.000 2.469 45 K HA 0.128 4.448 4.320 0.000 0.000 0.201 45 K C -0.300 176.318 176.600 0.031 0.000 1.028 45 K CA -0.138 56.152 56.287 0.005 0.000 1.170 45 K CB 0.218 32.713 32.500 -0.009 0.000 0.874 45 K HN 0.188 nan 8.250 nan 0.000 0.507 46 N N 1.346 120.076 118.700 0.051 0.000 2.782 46 N HA -0.196 4.544 4.740 0.000 0.000 0.251 46 N C -0.282 175.278 175.510 0.084 0.000 1.101 46 N CA 0.703 53.794 53.050 0.069 0.000 0.764 46 N CB -0.963 37.554 38.487 0.051 0.000 1.122 46 N HN 0.373 nan 8.380 nan 0.000 0.561 47 R N 1.301 121.854 120.500 0.088 0.000 2.438 47 R HA 0.135 4.475 4.340 0.000 0.000 0.287 47 R C -0.061 176.316 176.300 0.128 0.000 1.077 47 R CA 0.198 56.356 56.100 0.098 0.000 1.034 47 R CB 0.526 30.881 30.300 0.092 0.000 0.993 47 R HN 0.108 nan 8.270 nan 0.000 0.459 48 Q N 3.433 123.309 119.800 0.126 0.000 2.400 48 Q HA 0.264 4.605 4.340 0.000 0.000 0.255 48 Q C -1.110 174.952 176.000 0.104 0.000 1.008 48 Q CA -0.626 55.257 55.803 0.133 0.000 0.841 48 Q CB 2.134 30.966 28.738 0.156 0.000 1.220 48 Q HN 0.339 nan 8.270 nan 0.000 0.474 49 V N 2.738 122.727 119.914 0.124 0.000 2.370 49 V HA 0.212 4.332 4.120 0.000 0.000 0.283 49 V C 0.153 176.307 176.094 0.100 0.000 1.023 49 V CA -0.849 61.540 62.300 0.148 0.000 0.857 49 V CB 1.312 33.273 31.823 0.231 0.000 0.985 49 V HN 0.873 nan 8.190 nan 0.000 0.443 50 c N 4.665 123.312 118.600 0.078 0.000 2.637 50 c HA 0.727 5.297 4.570 0.000 0.000 0.418 50 c C 0.845 175.033 174.090 0.162 0.000 1.319 50 c CA -0.147 56.216 56.329 0.057 0.000 1.949 50 c CB -0.388 42.161 42.510 0.065 0.000 2.639 50 c HN 1.044 nan 8.230 nan 0.000 0.594 51 A N 2.909 125.754 122.820 0.042 0.000 2.539 51 A HA 0.592 4.912 4.320 0.000 0.000 0.296 51 A C -0.627 176.694 177.584 -0.437 0.000 1.073 51 A CA -0.604 51.398 52.037 -0.059 0.000 0.700 51 A CB 0.724 19.652 19.000 -0.120 0.000 1.296 51 A HN 0.886 nan 8.150 nan 0.000 0.405 52 N N 1.734 119.993 118.700 -0.734 0.000 2.401 52 N HA 0.297 5.037 4.740 0.000 0.000 0.255 52 N C -1.783 173.342 175.510 -0.641 0.000 1.110 52 N CA -1.949 50.438 53.050 -1.104 0.000 0.949 52 N CB 1.066 38.987 38.487 -0.944 0.000 1.110 52 N HN 0.231 nan 8.380 nan 0.000 0.490 53 P HA -0.118 nan 4.420 nan 0.000 0.225 53 P C 0.088 177.235 177.300 -0.253 0.000 1.148 53 P CA 1.182 64.110 63.100 -0.287 0.000 0.779 53 P CB 0.245 31.895 31.700 -0.083 0.000 0.780 54 E N -0.517 119.520 120.200 -0.272 0.000 2.371 54 E HA -0.010 4.340 4.350 0.000 0.000 0.194 54 E C 0.413 176.893 176.600 -0.200 0.000 1.012 54 E CA 0.305 56.591 56.400 -0.189 0.000 0.860 54 E CB -0.091 29.520 29.700 -0.149 0.000 0.811 54 E HN 0.367 nan 8.360 nan 0.000 0.502 55 K N 1.612 121.835 120.400 -0.295 0.000 2.350 55 K HA 0.057 4.377 4.320 0.000 0.000 0.279 55 K C 0.945 177.353 176.600 -0.321 0.000 1.027 55 K CA -0.140 55.967 56.287 -0.300 0.000 0.969 55 K CB 0.994 33.245 32.500 -0.416 0.000 0.954 55 K HN -0.117 nan 8.250 nan 0.000 0.474 56 K N 3.511 123.815 120.400 -0.160 0.000 2.009 56 K HA -0.159 4.161 4.320 0.000 0.000 0.210 56 K C 1.945 178.486 176.600 -0.098 0.000 1.049 56 K CA 1.840 58.073 56.287 -0.090 0.000 0.929 56 K CB -0.098 32.401 32.500 -0.001 0.000 0.714 56 K HN 0.837 nan 8.250 nan 0.000 0.440 57 W N 0.992 122.207 121.300 -0.143 0.000 2.350 57 W HA -0.151 4.509 4.660 0.000 0.000 0.289 57 W C 1.410 177.735 176.519 -0.324 0.000 1.215 57 W CA 0.552 57.741 57.345 -0.259 0.000 1.236 57 W CB -1.001 28.251 29.460 -0.346 0.000 1.130 57 W HN -0.187 nan 8.180 nan 0.000 0.541 58 V N 2.553 121.836 119.914 -1.051 0.000 2.307 58 V HA -0.279 3.841 4.120 0.000 0.000 0.245 58 V C 2.835 178.758 176.094 -0.286 0.000 1.045 58 V CA 2.461 64.237 62.300 -0.874 0.000 1.024 58 V CB -0.857 30.376 31.823 -0.983 0.000 0.651 58 V HN 0.119 nan 8.190 nan 0.000 0.449 59 R N -0.041 120.314 120.500 -0.242 0.000 2.115 59 R HA -0.105 4.235 4.340 0.000 0.000 0.230 59 R C 2.226 178.508 176.300 -0.031 0.000 1.111 59 R CA 1.270 57.300 56.100 -0.116 0.000 0.976 59 R CB -0.284 29.958 30.300 -0.095 0.000 0.870 59 R HN 0.631 nan 8.270 nan 0.000 0.445 60 E N 0.113 120.322 120.200 0.015 0.000 2.051 60 E HA -0.204 4.146 4.350 0.000 0.000 0.192 60 E C 1.616 178.337 176.600 0.202 0.000 0.991 60 E CA 1.175 57.642 56.400 0.111 0.000 0.799 60 E CB -0.168 29.627 29.700 0.159 0.000 0.748 60 E HN 0.318 nan 8.360 nan 0.000 0.449 61 Y N 0.797 121.089 120.300 -0.013 0.000 2.181 61 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 61 Y C 2.198 178.042 175.900 -0.094 0.000 1.146 61 Y CA 0.558 58.631 58.100 -0.045 0.000 1.164 61 Y CB -0.519 37.881 38.460 -0.101 0.000 0.982 61 Y HN 0.031 nan 8.280 nan 0.000 0.515 62 I N -0.051 120.501 120.570 -0.029 0.000 2.179 62 I HA -0.343 3.827 4.170 0.000 0.000 0.242 62 I C 1.895 177.886 176.117 -0.211 0.000 1.088 62 I CA 1.316 62.349 61.300 -0.445 0.000 1.357 62 I CB -0.418 37.222 38.000 -0.600 0.000 1.051 62 I HN 0.161 nan 8.210 nan 0.000 0.409 63 N N 0.292 118.949 118.700 -0.071 0.000 2.104 63 N HA -0.210 4.530 4.740 0.000 0.000 0.190 63 N C 2.000 177.511 175.510 0.001 0.000 1.024 63 N CA 1.770 54.813 53.050 -0.011 0.000 0.853 63 N CB -0.605 37.888 38.487 0.009 0.000 1.008 63 N HN 0.317 nan 8.380 nan 0.000 0.424 64 S N 0.326 116.022 115.700 -0.006 0.000 2.383 64 S HA 0.029 4.499 4.470 0.000 0.000 0.227 64 S C 1.753 176.349 174.600 -0.007 0.000 1.026 64 S CA 0.538 58.727 58.200 -0.018 0.000 0.981 64 S CB -0.168 62.993 63.200 -0.064 0.000 0.818 64 S HN 0.251 nan 8.310 nan 0.000 0.472 65 L N 0.692 121.916 121.223 0.001 0.000 2.492 65 L HA 0.212 4.552 4.340 0.000 0.000 0.223 65 L C 2.780 179.740 176.870 0.150 0.000 1.132 65 L CA 0.614 55.508 54.840 0.089 0.000 0.850 65 L CB -0.163 42.009 42.059 0.189 0.000 0.966 65 L HN 0.279 nan 8.230 nan 0.000 0.454 66 E N 0.234 120.499 120.200 0.110 0.000 2.110 66 E HA -0.072 4.278 4.350 0.000 0.000 0.193 66 E C 2.174 178.826 176.600 0.085 0.000 0.950 66 E CA 1.087 57.571 56.400 0.139 0.000 0.840 66 E CB 0.032 29.818 29.700 0.143 0.000 0.809 66 E HN 0.508 nan 8.360 nan 0.000 0.465 67 M N -0.119 119.514 119.600 0.056 0.000 2.132 67 M HA 0.011 4.491 4.480 0.000 0.000 0.263 67 M C 0.498 176.819 176.300 0.035 0.000 1.065 67 M CA 0.847 56.172 55.300 0.041 0.000 1.122 67 M CB -0.128 32.490 32.600 0.029 0.000 1.365 67 M HN -0.193 nan 8.290 nan 0.000 0.411 68 S N 0.000 115.718 115.700 0.030 0.000 2.498 68 S HA 0.000 4.470 4.470 0.000 0.000 0.327 68 S CA 0.000 58.214 58.200 0.023 0.000 1.107 68 S CB 0.000 63.218 63.200 0.029 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517