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 1neg_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA DATA SEQUENCE AYVKKLAAAW SHPQF 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.582 176.600 -0.030 0.000 0.988 6 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 6 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 7 E N 3.454 123.627 120.200 -0.046 0.000 2.242 7 E HA 0.519 4.870 4.350 0.002 0.000 0.275 7 E C -0.568 175.999 176.600 -0.056 0.000 1.002 7 E CA -0.757 55.609 56.400 -0.056 0.000 0.841 7 E CB 1.589 31.235 29.700 -0.090 0.000 1.109 7 E HN 0.260 nan 8.360 nan 0.000 0.394 8 L N 1.477 122.665 121.223 -0.058 0.000 2.354 8 L HA 0.651 4.992 4.340 0.002 0.000 0.264 8 L C -0.647 176.182 176.870 -0.069 0.000 1.008 8 L CA -1.220 53.585 54.840 -0.059 0.000 0.819 8 L CB 1.914 43.935 42.059 -0.062 0.000 1.339 8 L HN 0.367 nan 8.230 nan 0.000 0.420 9 V N 0.048 119.933 119.914 -0.047 0.000 3.007 9 V HA 0.662 4.783 4.120 0.002 0.000 0.311 9 V C -1.150 174.900 176.094 -0.074 0.000 1.120 9 V CA -0.897 61.384 62.300 -0.032 0.000 0.980 9 V CB 2.190 34.061 31.823 0.080 0.000 1.033 9 V HN 0.594 nan 8.190 nan 0.000 0.429 10 L N 3.486 124.625 121.223 -0.139 0.000 2.307 10 L HA 0.918 5.259 4.340 0.002 0.000 0.284 10 L C 0.495 177.232 176.870 -0.221 0.000 1.023 10 L CA -0.222 54.486 54.840 -0.220 0.000 0.810 10 L CB 1.224 43.048 42.059 -0.391 0.000 1.231 10 L HN 1.155 nan 8.230 nan 0.000 0.423 11 A N 5.834 128.564 122.820 -0.152 0.000 2.347 11 A HA 0.360 4.681 4.320 0.002 0.000 0.287 11 A C 0.857 178.304 177.584 -0.228 0.000 1.199 11 A CA -0.320 51.661 52.037 -0.093 0.000 0.851 11 A CB -0.099 18.924 19.000 0.039 0.000 1.118 11 A HN 0.969 nan 8.150 nan 0.000 0.525 12 L N 1.602 122.580 121.223 -0.408 0.000 2.313 12 L HA 0.056 4.397 4.340 0.002 0.000 0.214 12 L C -0.252 176.156 176.870 -0.770 0.000 1.119 12 L CA 0.842 55.240 54.840 -0.737 0.000 0.809 12 L CB -0.511 40.851 42.059 -1.162 0.000 0.933 12 L HN 0.791 nan 8.230 nan 0.000 0.449 13 Y N -2.540 117.783 120.300 0.037 0.000 2.670 13 Y HA 0.352 4.903 4.550 0.002 0.000 0.334 13 Y C -0.517 175.486 175.900 0.171 0.000 1.185 13 Y CA -1.988 56.139 58.100 0.044 0.000 1.053 13 Y CB 0.354 38.712 38.460 -0.171 0.000 1.298 13 Y HN -0.228 nan 8.280 nan 0.000 0.459 14 D N 0.435 121.044 120.400 0.347 0.000 2.362 14 D HA 0.161 4.802 4.640 0.002 0.000 0.242 14 D C -1.296 175.279 176.300 0.458 0.000 1.132 14 D CA 0.512 54.695 54.000 0.305 0.000 0.907 14 D CB 0.966 41.883 40.800 0.195 0.000 1.195 14 D HN 0.521 nan 8.370 nan 0.000 0.429 15 Y N 0.633 121.074 120.300 0.235 0.000 2.401 15 Y HA 0.229 4.780 4.550 0.001 0.000 0.330 15 Y C -1.166 174.803 175.900 0.114 0.000 1.071 15 Y CA -0.908 57.308 58.100 0.194 0.000 1.049 15 Y CB 1.617 40.157 38.460 0.132 0.000 1.239 15 Y HN 0.091 nan 8.280 nan 0.000 0.437 16 Q N 4.864 124.291 119.800 -0.621 0.000 2.314 16 Q HA 0.251 4.592 4.340 0.002 0.000 0.259 16 Q C -0.774 174.836 176.000 -0.650 0.000 0.951 16 Q CA -0.576 54.968 55.803 -0.431 0.000 0.909 16 Q CB 0.805 29.400 28.738 -0.238 0.000 1.236 16 Q HN 0.709 nan 8.270 nan 0.000 0.444 17 E N 2.777 122.808 120.200 -0.281 0.000 2.502 17 E HA -0.089 4.262 4.350 0.002 0.000 0.261 17 E C -0.479 176.064 176.600 -0.094 0.000 0.974 17 E CA 0.367 56.712 56.400 -0.092 0.000 0.936 17 E CB 0.710 30.435 29.700 0.043 0.000 0.926 17 E HN 0.550 nan 8.360 nan 0.000 0.459 18 K N 1.468 121.860 120.400 -0.013 0.000 2.367 18 K HA 0.069 4.390 4.320 0.002 0.000 0.194 18 K C -0.121 176.477 176.600 -0.003 0.000 1.027 18 K CA 0.366 56.647 56.287 -0.009 0.000 1.075 18 K CB 0.480 33.004 32.500 0.039 0.000 0.845 18 K HN 0.679 nan 8.250 nan 0.000 0.529 19 S N -1.517 114.188 115.700 0.008 0.000 2.595 19 S HA 0.244 4.715 4.470 0.002 0.000 0.270 19 S C -2.787 171.821 174.600 0.013 0.000 1.145 19 S CA -1.180 57.017 58.200 -0.005 0.000 0.825 19 S CB 1.586 64.765 63.200 -0.035 0.000 1.107 19 S HN -0.296 nan 8.310 nan 0.000 0.461 20 P HA -0.083 nan 4.420 nan 0.000 0.222 20 P C 1.284 178.610 177.300 0.044 0.000 1.142 20 P CA 1.050 64.163 63.100 0.023 0.000 0.788 20 P CB -0.085 31.622 31.700 0.012 0.000 0.767 21 R N -0.636 119.890 120.500 0.043 0.000 2.299 21 R HA 0.116 4.457 4.340 0.002 0.000 0.197 21 R C 0.398 176.812 176.300 0.190 0.000 0.971 21 R CA 0.437 56.600 56.100 0.106 0.000 1.030 21 R CB -0.100 30.235 30.300 0.058 0.000 0.932 21 R HN 0.190 nan 8.270 nan 0.000 0.477 22 E N 0.811 121.096 120.200 0.142 0.000 2.239 22 E HA 0.370 4.721 4.350 0.002 0.000 0.261 22 E C -0.758 175.950 176.600 0.180 0.000 1.016 22 E CA -1.052 55.480 56.400 0.219 0.000 0.882 22 E CB 2.217 32.075 29.700 0.262 0.000 1.190 22 E HN 0.096 nan 8.360 nan 0.000 0.415 23 V N -1.883 118.166 119.914 0.225 0.000 3.001 23 V HA 0.564 4.685 4.120 0.002 0.000 0.314 23 V C -0.242 175.982 176.094 0.217 0.000 1.099 23 V CA -0.935 61.464 62.300 0.164 0.000 0.989 23 V CB 1.781 33.674 31.823 0.117 0.000 1.040 23 V HN 0.567 nan 8.190 nan 0.000 0.434 24 T N 4.926 119.563 114.554 0.138 0.000 2.875 24 T HA 0.768 5.119 4.350 0.002 0.000 0.284 24 T C -0.206 174.582 174.700 0.147 0.000 0.995 24 T CA -0.362 61.814 62.100 0.126 0.000 1.060 24 T CB 0.988 69.887 68.868 0.052 0.000 0.967 24 T HN 0.988 nan 8.240 nan 0.000 0.476 25 M N 0.825 120.536 119.600 0.185 0.000 2.531 25 M HA 0.663 5.144 4.480 0.002 0.000 0.286 25 M C -1.675 174.723 176.300 0.165 0.000 1.232 25 M CA -1.128 54.270 55.300 0.164 0.000 0.877 25 M CB 2.319 35.028 32.600 0.180 0.000 1.726 25 M HN 0.198 nan 8.290 nan 0.000 0.463 26 K N 1.550 122.028 120.400 0.129 0.000 2.156 26 K HA 0.437 4.758 4.320 0.002 0.000 0.254 26 K C -0.811 175.870 176.600 0.135 0.000 0.950 26 K CA -0.950 55.412 56.287 0.125 0.000 0.849 26 K CB 2.378 34.933 32.500 0.092 0.000 1.100 26 K HN 0.651 nan 8.250 nan 0.000 0.434 27 K N 0.679 121.170 120.400 0.152 0.000 2.524 27 K HA -0.099 4.222 4.320 0.002 0.000 0.279 27 K C 0.639 177.347 176.600 0.181 0.000 0.993 27 K CA 1.471 57.863 56.287 0.174 0.000 1.030 27 K CB 0.009 32.615 32.500 0.176 0.000 0.891 27 K HN 0.833 nan 8.250 nan 0.000 0.488 28 G N 2.952 111.894 108.800 0.236 0.000 2.195 28 G HA2 -0.208 3.753 3.960 0.002 0.000 0.246 28 G HA3 -0.208 3.753 3.960 0.002 0.000 0.246 28 G C -0.343 174.622 174.900 0.109 0.000 0.984 28 G CA 0.209 45.453 45.100 0.241 0.000 0.633 28 G HN 0.731 nan 8.290 nan 0.000 0.525 29 D N 0.645 121.089 120.400 0.073 0.000 2.382 29 D HA 0.427 5.068 4.640 0.002 0.000 0.245 29 D C 0.753 177.059 176.300 0.010 0.000 1.120 29 D CA 0.071 54.099 54.000 0.047 0.000 0.890 29 D CB 0.700 41.534 40.800 0.058 0.000 1.201 29 D HN 0.105 nan 8.370 nan 0.000 0.433 30 I N 3.523 124.097 120.570 0.007 0.000 2.330 30 I HA 0.203 4.373 4.170 0.002 0.000 0.286 30 I C -0.304 175.810 176.117 -0.006 0.000 1.025 30 I CA -0.497 60.793 61.300 -0.017 0.000 1.197 30 I CB 0.398 38.389 38.000 -0.015 0.000 1.358 30 I HN 0.084 nan 8.210 nan 0.000 0.467 31 L N 5.206 126.426 121.223 -0.006 0.000 2.334 31 L HA 0.495 4.836 4.340 0.002 0.000 0.272 31 L C 0.779 177.645 176.870 -0.007 0.000 1.020 31 L CA -0.441 54.402 54.840 0.005 0.000 0.812 31 L CB 1.160 43.234 42.059 0.026 0.000 1.264 31 L HN 0.382 nan 8.230 nan 0.000 0.439 32 T N 2.782 117.330 114.554 -0.010 0.000 2.779 32 T HA 0.294 4.645 4.350 0.002 0.000 0.296 32 T C -0.258 174.423 174.700 -0.031 0.000 0.938 32 T CA -0.148 61.939 62.100 -0.023 0.000 1.119 32 T CB 0.319 69.174 68.868 -0.023 0.000 0.891 32 T HN 0.293 nan 8.240 nan 0.000 0.526 33 L N 5.835 127.029 121.223 -0.047 0.000 2.325 33 L HA 0.306 4.647 4.340 0.002 0.000 0.284 33 L C 0.587 177.400 176.870 -0.095 0.000 1.089 33 L CA 0.174 54.971 54.840 -0.073 0.000 0.836 33 L CB -0.184 41.801 42.059 -0.122 0.000 1.184 33 L HN 0.700 nan 8.230 nan 0.000 0.444 34 L N 3.917 125.084 121.223 -0.094 0.000 2.253 34 L HA 0.252 4.593 4.340 0.002 0.000 0.205 34 L C 0.529 177.334 176.870 -0.108 0.000 1.078 34 L CA 0.220 55.002 54.840 -0.096 0.000 0.805 34 L CB -0.043 41.956 42.059 -0.101 0.000 0.963 34 L HN 0.671 nan 8.230 nan 0.000 0.459 35 N N -0.791 117.834 118.700 -0.125 0.000 2.503 35 N HA 0.092 4.833 4.740 0.002 0.000 0.287 35 N C -0.536 174.855 175.510 -0.200 0.000 1.096 35 N CA 0.195 53.177 53.050 -0.113 0.000 0.936 35 N CB 1.910 40.390 38.487 -0.012 0.000 1.570 35 N HN -0.074 nan 8.380 nan 0.000 0.504 36 S N 0.255 115.725 115.700 -0.383 0.000 2.855 36 S HA 0.035 4.506 4.470 0.002 0.000 0.249 36 S C 1.298 175.733 174.600 -0.276 0.000 1.033 36 S CA 0.239 57.932 58.200 -0.846 0.000 1.038 36 S CB -0.340 61.951 63.200 -1.516 0.000 0.960 36 S HN 0.564 nan 8.310 nan 0.000 0.548 37 T N -0.582 113.942 114.554 -0.051 0.000 2.915 37 T HA -0.002 4.349 4.350 0.002 0.000 0.269 37 T C 0.748 175.537 174.700 0.149 0.000 1.071 37 T CA 0.495 62.620 62.100 0.043 0.000 1.132 37 T CB -0.567 68.326 68.868 0.042 0.000 0.878 37 T HN 0.475 nan 8.240 nan 0.000 0.479 38 N N 1.552 120.406 118.700 0.258 0.000 2.518 38 N HA 0.113 4.854 4.740 0.002 0.000 0.283 38 N C 1.037 176.773 175.510 0.377 0.000 1.119 38 N CA -0.251 52.972 53.050 0.289 0.000 0.983 38 N CB 1.536 40.212 38.487 0.316 0.000 1.139 38 N HN 0.512 nan 8.380 nan 0.000 0.465 39 K N 2.220 122.756 120.400 0.227 0.000 2.365 39 K HA 0.018 4.338 4.320 0.002 0.000 0.197 39 K C 0.108 176.689 176.600 -0.031 0.000 1.042 39 K CA 1.096 57.482 56.287 0.164 0.000 0.987 39 K CB 0.339 32.894 32.500 0.092 0.000 0.779 39 K HN 0.444 nan 8.250 nan 0.000 0.484 40 D N -0.404 119.964 120.400 -0.052 0.000 2.394 40 D HA 0.032 4.673 4.640 0.002 0.000 0.226 40 D C -0.378 175.549 176.300 -0.622 0.000 0.990 40 D CA 0.594 54.397 54.000 -0.329 0.000 0.902 40 D CB 0.265 40.933 40.800 -0.221 0.000 1.038 40 D HN 0.163 nan 8.370 nan 0.000 0.499 41 W N 0.529 121.810 121.300 -0.031 0.000 2.538 41 W HA 0.317 4.977 4.660 0.001 0.000 0.322 41 W C -0.667 176.117 176.519 0.442 0.000 1.028 41 W CA -0.943 56.451 57.345 0.081 0.000 1.228 41 W CB 1.075 30.562 29.460 0.044 0.000 1.356 41 W HN -0.214 nan 8.180 nan 0.000 0.452 42 W N 2.886 124.387 121.300 0.336 0.000 2.551 42 W HA 0.475 5.136 4.660 0.001 0.000 0.330 42 W C -0.124 176.472 176.519 0.128 0.000 1.063 42 W CA -2.286 55.190 57.345 0.218 0.000 1.222 42 W CB 1.311 30.809 29.460 0.063 0.000 1.349 42 W HN 0.077 nan 8.180 nan 0.000 0.536 43 K N 2.485 122.954 120.400 0.116 0.000 2.227 43 K HA 0.510 4.831 4.320 0.002 0.000 0.280 43 K C -0.441 176.082 176.600 -0.128 0.000 1.041 43 K CA -0.257 55.822 56.287 -0.347 0.000 0.905 43 K CB 0.881 33.007 32.500 -0.624 0.000 1.068 43 K HN 0.361 nan 8.250 nan 0.000 0.470 44 V N 0.024 119.875 119.914 -0.104 0.000 3.141 44 V HA 0.574 4.695 4.120 0.002 0.000 0.312 44 V C -1.174 174.894 176.094 -0.044 0.000 1.157 44 V CA -0.974 61.305 62.300 -0.035 0.000 1.041 44 V CB 1.826 33.671 31.823 0.037 0.000 1.071 44 V HN 0.863 nan 8.190 nan 0.000 0.441 45 E N 0.765 120.952 120.200 -0.022 0.000 2.191 45 E HA 0.687 5.038 4.350 0.002 0.000 0.263 45 E C -1.718 174.885 176.600 0.005 0.000 0.881 45 E CA -0.680 55.711 56.400 -0.015 0.000 0.757 45 E CB 2.057 31.744 29.700 -0.023 0.000 1.147 45 E HN 0.788 nan 8.360 nan 0.000 0.414 46 V N 5.163 125.087 119.914 0.016 0.000 2.483 46 V HA 0.266 4.387 4.120 0.002 0.000 0.297 46 V C 0.032 176.139 176.094 0.023 0.000 1.027 46 V CA -1.148 61.168 62.300 0.027 0.000 0.855 46 V CB 1.333 33.184 31.823 0.046 0.000 0.995 46 V HN 0.983 nan 8.190 nan 0.000 0.424 47 N N 3.320 122.031 118.700 0.020 0.000 2.725 47 N HA -0.300 4.440 4.740 0.002 0.000 0.280 47 N C -0.032 175.486 175.510 0.013 0.000 1.017 47 N CA 1.077 54.137 53.050 0.017 0.000 0.813 47 N CB -0.946 37.553 38.487 0.021 0.000 0.931 47 N HN 1.000 nan 8.380 nan 0.000 0.570 48 D N -1.987 118.418 120.400 0.008 0.000 3.076 48 D HA -0.177 4.464 4.640 0.002 0.000 0.218 48 D C -0.317 175.987 176.300 0.006 0.000 1.156 48 D CA 0.991 54.994 54.000 0.006 0.000 0.921 48 D CB -0.778 40.026 40.800 0.007 0.000 1.113 48 D HN 0.752 nan 8.370 nan 0.000 0.418 49 R N 0.119 120.624 120.500 0.008 0.000 2.628 49 R HA 0.489 4.830 4.340 0.002 0.000 0.288 49 R C -0.067 176.234 176.300 0.002 0.000 0.980 49 R CA -0.548 55.558 56.100 0.010 0.000 0.891 49 R CB 2.127 32.440 30.300 0.022 0.000 1.188 49 R HN -0.001 nan 8.270 nan 0.000 0.450 50 Q N 0.587 120.381 119.800 -0.010 0.000 2.348 50 Q HA 0.792 5.133 4.340 0.002 0.000 0.271 50 Q C -0.248 175.726 176.000 -0.043 0.000 1.067 50 Q CA -1.113 54.665 55.803 -0.041 0.000 0.839 50 Q CB 2.886 31.587 28.738 -0.062 0.000 1.354 50 Q HN 0.836 nan 8.270 nan 0.000 0.447 51 G N 0.434 109.172 108.800 -0.104 0.000 2.313 51 G HA2 0.384 4.345 3.960 0.002 0.000 0.296 51 G HA3 0.384 4.345 3.960 0.002 0.000 0.296 51 G C -1.928 172.871 174.900 -0.168 0.000 1.356 51 G CA -0.886 44.168 45.100 -0.077 0.000 0.833 51 G HN 0.324 nan 8.290 nan 0.000 0.552 52 F N -0.045 119.984 119.950 0.132 0.000 2.399 52 F HA 0.734 5.263 4.527 0.003 0.000 0.328 52 F C 0.896 176.882 175.800 0.311 0.000 1.084 52 F CA -0.379 57.759 58.000 0.230 0.000 1.053 52 F CB 2.105 41.232 39.000 0.212 0.000 1.209 52 F HN 0.480 nan 8.300 nan 0.000 0.502 53 V N -0.567 119.618 119.914 0.451 0.000 3.114 53 V HA 0.670 4.791 4.120 0.002 0.000 0.308 53 V C -3.077 172.868 176.094 -0.249 0.000 1.168 53 V CA -3.144 59.182 62.300 0.044 0.000 1.015 53 V CB 1.931 33.721 31.823 -0.056 0.000 1.050 53 V HN 0.420 nan 8.190 nan 0.000 0.433 54 P HA 0.316 nan 4.420 nan 0.000 0.268 54 P C 0.671 177.526 177.300 -0.741 0.000 1.204 54 P CA 0.483 62.883 63.100 -1.167 0.000 0.768 54 P CB 1.223 32.155 31.700 -1.280 0.000 0.842 55 A N 4.159 126.447 122.820 -0.888 0.000 2.019 55 A HA -0.136 4.185 4.320 0.002 0.000 0.219 55 A C 2.060 179.188 177.584 -0.760 0.000 1.164 55 A CA 1.916 53.207 52.037 -1.244 0.000 0.644 55 A CB -1.434 16.567 19.000 -1.665 0.000 0.805 55 A HN 0.545 nan 8.150 nan 0.000 0.449 56 A N -1.644 120.908 122.820 -0.448 0.000 2.019 56 A HA -0.038 4.283 4.320 0.002 0.000 0.219 56 A C 1.792 179.417 177.584 0.067 0.000 1.164 56 A CA 1.252 53.197 52.037 -0.153 0.000 0.644 56 A CB -0.611 18.359 19.000 -0.050 0.000 0.805 56 A HN 0.554 nan 8.150 nan 0.000 0.449 57 Y N -0.827 119.351 120.300 -0.205 0.000 2.490 57 Y HA 0.249 4.800 4.550 0.001 0.000 0.281 57 Y C 0.856 176.654 175.900 -0.170 0.000 1.174 57 Y CA -0.127 57.952 58.100 -0.035 0.000 1.295 57 Y CB -0.287 38.159 38.460 -0.024 0.000 1.062 57 Y HN 0.227 nan 8.280 nan 0.000 0.522 58 V N -3.055 116.808 119.914 -0.086 0.000 3.078 58 V HA 0.663 4.784 4.120 0.002 0.000 0.311 58 V C -0.806 175.234 176.094 -0.090 0.000 1.138 58 V CA -1.371 60.870 62.300 -0.097 0.000 1.007 58 V CB 2.863 34.698 31.823 0.021 0.000 1.045 58 V HN -0.257 nan 8.190 nan 0.000 0.432 59 K N 1.859 122.208 120.400 -0.084 0.000 2.397 59 K HA 0.514 4.835 4.320 0.002 0.000 0.253 59 K C -0.765 175.838 176.600 0.004 0.000 0.932 59 K CA -0.568 55.696 56.287 -0.039 0.000 0.795 59 K CB 2.090 34.502 32.500 -0.146 0.000 1.159 59 K HN 0.938 nan 8.250 nan 0.000 0.424 60 K N 3.308 123.762 120.400 0.089 0.000 2.326 60 K HA 0.234 4.555 4.320 0.002 0.000 0.275 60 K C 0.030 176.588 176.600 -0.071 0.000 1.018 60 K CA -0.153 56.143 56.287 0.016 0.000 0.962 60 K CB 0.575 33.079 32.500 0.008 0.000 0.953 60 K HN 0.343 nan 8.250 nan 0.000 0.475 61 L N 3.111 124.237 121.223 -0.162 0.000 2.314 61 L HA 0.251 4.592 4.340 0.002 0.000 0.275 61 L C 0.200 177.062 176.870 -0.012 0.000 1.068 61 L CA -0.772 53.820 54.840 -0.413 0.000 0.894 61 L CB 0.926 42.593 42.059 -0.653 0.000 1.275 61 L HN 0.732 nan 8.230 nan 0.000 0.432 62 A N 2.119 125.091 122.820 0.254 0.000 2.540 62 A HA 0.320 4.641 4.320 0.002 0.000 0.239 62 A C 1.440 179.237 177.584 0.355 0.000 1.061 62 A CA 0.590 52.801 52.037 0.290 0.000 0.758 62 A CB 0.583 19.782 19.000 0.331 0.000 0.991 62 A HN 0.882 nan 8.150 nan 0.000 0.502 63 A N 2.769 125.702 122.820 0.190 0.000 1.972 63 A HA 0.136 4.457 4.320 0.002 0.000 0.219 63 A C 2.208 179.854 177.584 0.102 0.000 1.169 63 A CA 2.036 54.153 52.037 0.133 0.000 0.635 63 A CB -0.715 18.324 19.000 0.065 0.000 0.810 63 A HN 1.786 nan 8.150 nan 0.000 0.446 64 A N -2.379 120.504 122.820 0.104 0.000 2.209 64 A HA 0.175 4.496 4.320 0.002 0.000 0.212 64 A C 0.370 177.806 177.584 -0.248 0.000 1.158 64 A CA 0.278 52.290 52.037 -0.042 0.000 0.742 64 A CB -0.325 18.671 19.000 -0.008 0.000 0.790 64 A HN 0.601 nan 8.150 nan 0.000 0.472 65 W N -1.687 119.566 121.300 -0.077 0.000 2.761 65 W HA 0.550 5.211 4.660 0.001 0.000 0.340 65 W C 0.234 176.502 176.519 -0.419 0.000 1.072 65 W CA -0.519 56.673 57.345 -0.255 0.000 1.215 65 W CB 1.387 30.636 29.460 -0.351 0.000 1.420 65 W HN -0.082 nan 8.180 nan 0.000 0.519 66 S N 2.465 118.095 115.700 -0.116 0.000 2.452 66 S HA 0.295 4.766 4.470 0.002 0.000 0.284 66 S C -0.596 173.917 174.600 -0.145 0.000 1.171 66 S CA -0.535 57.613 58.200 -0.086 0.000 1.064 66 S CB -0.149 63.037 63.200 -0.023 0.000 0.967 66 S HN 0.391 nan 8.310 nan 0.000 0.484 67 H N 4.658 123.804 119.070 0.127 0.000 2.517 67 H HA 0.342 4.898 4.556 0.001 0.000 0.317 67 H C -1.921 173.458 175.328 0.084 0.000 1.080 67 H CA -1.450 54.659 56.048 0.102 0.000 1.301 67 H CB 0.462 30.265 29.762 0.068 0.000 1.425 67 H HN 0.542 nan 8.280 nan 0.000 0.471 68 P HA 0.010 nan 4.420 nan 0.000 0.271 68 P C 0.070 177.459 177.300 0.149 0.000 1.244 68 P CA -0.380 62.798 63.100 0.129 0.000 0.793 68 P CB 0.836 32.601 31.700 0.108 0.000 0.984 69 Q N 0.503 120.374 119.800 0.119 0.000 2.313 69 Q HA 0.158 4.499 4.340 0.002 0.000 0.266 69 Q C -0.461 175.641 176.000 0.170 0.000 0.989 69 Q CA -0.313 55.565 55.803 0.126 0.000 0.890 69 Q CB 0.161 28.945 28.738 0.077 0.000 1.200 69 Q HN 0.313 nan 8.270 nan 0.000 0.396 70 F N 0.000 119.958 119.950 0.013 0.000 0.000 70 F HA 0.000 4.527 4.527 0.001 0.000 0.000 70 F CA 0.000 57.997 58.000 -0.005 0.000 0.000 70 F CB 0.000 38.988 39.000 -0.020 0.000 0.000 70 F HN 0.000 nan 8.300 nan 0.000 0.000