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 1wrk_1_B DATA FIRST_RESID 4 DATA SEQUENCE IYKAAVEQLT EEQKNEFKAA FDIFVLGAED GSISTKELGK VMRMLGQNPT DATA SEQUENCE PEELQEMIDE VDEDGSGTVD FDEFLVMMVR S 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.986 176.117 -0.218 0.000 1.063 4 I CA 0.000 61.172 61.300 -0.213 0.000 1.566 4 I CB 0.000 37.775 38.000 -0.375 0.000 1.214 5 Y N 2.125 122.405 120.300 -0.033 0.000 2.395 5 Y HA 0.088 4.639 4.550 0.001 0.000 0.293 5 Y C 2.468 178.339 175.900 -0.048 0.000 1.123 5 Y CA 1.761 59.834 58.100 -0.045 0.000 1.227 5 Y CB -0.313 38.115 38.460 -0.053 0.000 1.012 5 Y HN 0.126 nan 8.280 nan 0.000 0.552 6 K N 0.209 120.671 120.400 0.103 0.000 2.147 6 K HA -0.177 4.145 4.320 0.003 0.000 0.205 6 K C 2.197 178.809 176.600 0.020 0.000 1.049 6 K CA 0.981 57.293 56.287 0.042 0.000 0.936 6 K CB -0.144 32.371 32.500 0.025 0.000 0.722 6 K HN 0.276 nan 8.250 nan 0.000 0.446 7 A N 1.080 123.905 122.820 0.008 0.000 1.832 7 A HA -0.104 4.218 4.320 0.003 0.000 0.214 7 A C 2.343 179.931 177.584 0.007 0.000 1.200 7 A CA 1.826 53.861 52.037 -0.004 0.000 0.610 7 A CB -1.072 17.912 19.000 -0.028 0.000 0.842 7 A HN 0.407 nan 8.150 nan 0.000 0.444 8 A N -0.537 122.292 122.820 0.016 0.000 1.927 8 A HA -0.121 4.201 4.320 0.003 0.000 0.220 8 A C 2.254 179.855 177.584 0.028 0.000 1.185 8 A CA 2.239 54.294 52.037 0.030 0.000 0.639 8 A CB -1.177 17.861 19.000 0.065 0.000 0.820 8 A HN 0.490 nan 8.150 nan 0.000 0.451 9 V N -0.143 119.782 119.914 0.019 0.000 2.295 9 V HA -0.245 3.877 4.120 0.003 0.000 0.246 9 V C 2.558 178.659 176.094 0.012 0.000 1.049 9 V CA 2.401 64.698 62.300 -0.005 0.000 1.024 9 V CB -0.792 31.008 31.823 -0.038 0.000 0.648 9 V HN 0.722 nan 8.190 nan 0.000 0.447 10 E N 0.345 120.552 120.200 0.011 0.000 2.204 10 E HA -0.200 4.152 4.350 0.003 0.000 0.195 10 E C 2.014 178.626 176.600 0.021 0.000 0.990 10 E CA 0.937 57.346 56.400 0.015 0.000 0.821 10 E CB -0.177 29.529 29.700 0.010 0.000 0.750 10 E HN 0.576 nan 8.360 nan 0.000 0.477 11 Q N -0.085 119.728 119.800 0.022 0.000 2.415 11 Q HA 0.110 4.452 4.340 0.003 0.000 0.206 11 Q C 0.042 176.064 176.000 0.036 0.000 0.946 11 Q CA 0.205 56.022 55.803 0.024 0.000 0.951 11 Q CB -0.000 28.750 28.738 0.021 0.000 1.026 11 Q HN 0.343 nan 8.270 nan 0.000 0.510 12 L N 1.659 122.910 121.223 0.046 0.000 2.350 12 L HA 0.236 4.578 4.340 0.003 0.000 0.275 12 L C 0.827 177.728 176.870 0.052 0.000 1.099 12 L CA -0.461 54.419 54.840 0.066 0.000 0.808 12 L CB 1.076 43.195 42.059 0.101 0.000 1.149 12 L HN 0.010 nan 8.230 nan 0.000 0.442 13 T N -2.451 112.128 114.554 0.042 0.000 2.902 13 T HA 0.115 4.467 4.350 0.003 0.000 0.280 13 T C 0.871 175.592 174.700 0.035 0.000 0.992 13 T CA -0.690 61.427 62.100 0.029 0.000 1.015 13 T CB 1.588 70.463 68.868 0.012 0.000 1.044 13 T HN 0.736 nan 8.240 nan 0.000 0.520 14 E N 0.112 120.329 120.200 0.029 0.000 2.118 14 E HA -0.255 4.097 4.350 0.003 0.000 0.195 14 E C 1.868 178.481 176.600 0.020 0.000 0.992 14 E CA 1.544 57.963 56.400 0.033 0.000 0.804 14 E CB -0.039 29.673 29.700 0.021 0.000 0.741 14 E HN 0.872 nan 8.360 nan 0.000 0.458 15 E N 0.187 120.387 120.200 -0.001 0.000 2.031 15 E HA -0.270 4.082 4.350 0.003 0.000 0.193 15 E C 2.179 178.742 176.600 -0.061 0.000 0.994 15 E CA 1.500 57.884 56.400 -0.028 0.000 0.800 15 E CB -0.012 29.667 29.700 -0.034 0.000 0.752 15 E HN 0.361 nan 8.360 nan 0.000 0.447 16 Q N 0.388 120.147 119.800 -0.068 0.000 2.030 16 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 16 Q C 2.306 178.240 176.000 -0.109 0.000 0.986 16 Q CA 1.885 57.590 55.803 -0.165 0.000 0.843 16 Q CB -0.125 28.576 28.738 -0.061 0.000 0.904 16 Q HN 0.183 nan 8.270 nan 0.000 0.420 17 K N 0.377 120.842 120.400 0.108 0.000 2.063 17 K HA -0.127 4.195 4.320 0.003 0.000 0.208 17 K C 1.791 178.572 176.600 0.302 0.000 1.048 17 K CA 1.221 57.692 56.287 0.307 0.000 0.928 17 K CB -0.111 32.545 32.500 0.261 0.000 0.713 17 K HN 0.206 nan 8.250 nan 0.000 0.442 18 N N 1.086 119.853 118.700 0.111 0.000 2.270 18 N HA -0.122 4.620 4.740 0.003 0.000 0.181 18 N C 1.495 177.017 175.510 0.022 0.000 1.016 18 N CA 1.028 54.105 53.050 0.045 0.000 0.870 18 N CB 0.043 38.530 38.487 0.001 0.000 0.979 18 N HN 0.355 nan 8.380 nan 0.000 0.431 19 E N -0.006 120.167 120.200 -0.045 0.000 2.047 19 E HA -0.097 4.255 4.350 0.003 0.000 0.191 19 E C 1.462 178.079 176.600 0.028 0.000 0.987 19 E CA 0.851 57.186 56.400 -0.108 0.000 0.799 19 E CB -0.147 29.376 29.700 -0.295 0.000 0.752 19 E HN 0.224 nan 8.360 nan 0.000 0.449 20 F N 1.420 121.512 119.950 0.236 0.000 2.171 20 F HA -0.123 4.411 4.527 0.011 0.000 0.300 20 F C 2.334 178.450 175.800 0.526 0.000 1.090 20 F CA 0.969 59.233 58.000 0.439 0.000 1.293 20 F CB -0.482 38.800 39.000 0.469 0.000 1.013 20 F HN -0.109 nan 8.300 nan 0.000 0.486 21 K N 0.871 121.552 120.400 0.468 0.000 2.097 21 K HA -0.077 4.245 4.320 0.003 0.000 0.206 21 K C 2.102 178.665 176.600 -0.061 0.000 1.049 21 K CA 1.411 57.590 56.287 -0.181 0.000 0.933 21 K CB -0.688 31.509 32.500 -0.505 0.000 0.717 21 K HN 0.109 nan 8.250 nan 0.000 0.442 22 A N 0.299 123.110 122.820 -0.015 0.000 1.930 22 A HA -0.001 4.321 4.320 0.003 0.000 0.217 22 A C 2.342 179.843 177.584 -0.138 0.000 1.175 22 A CA 1.893 53.891 52.037 -0.066 0.000 0.627 22 A CB -0.927 18.043 19.000 -0.049 0.000 0.815 22 A HN 0.402 nan 8.150 nan 0.000 0.443 23 A N -1.140 121.604 122.820 -0.127 0.000 1.873 23 A HA 0.005 4.327 4.320 0.003 0.000 0.215 23 A C 2.040 179.023 177.584 -1.001 0.000 1.186 23 A CA 1.468 53.196 52.037 -0.515 0.000 0.616 23 A CB -0.746 18.146 19.000 -0.179 0.000 0.823 23 A HN 0.648 nan 8.150 nan 0.000 0.442 24 F N 1.453 121.034 119.950 -0.615 0.000 2.095 24 F HA -0.249 4.279 4.527 0.001 0.000 0.298 24 F C 1.811 177.373 175.800 -0.396 0.000 1.104 24 F CA 2.290 59.906 58.000 -0.640 0.000 1.232 24 F CB -0.218 38.587 39.000 -0.324 0.000 0.987 24 F HN 0.249 nan 8.300 nan 0.000 0.475 25 D N 0.415 120.722 120.400 -0.156 0.000 2.104 25 D HA -0.222 4.420 4.640 0.003 0.000 0.194 25 D C 2.438 178.617 176.300 -0.202 0.000 0.994 25 D CA 1.515 55.427 54.000 -0.147 0.000 0.830 25 D CB -0.596 40.156 40.800 -0.081 0.000 0.959 25 D HN 0.328 nan 8.370 nan 0.000 0.452 26 I N 0.308 120.739 120.570 -0.232 0.000 2.394 26 I HA -0.216 3.956 4.170 0.003 0.000 0.251 26 I C 1.492 177.620 176.117 0.019 0.000 1.136 26 I CA 1.010 62.242 61.300 -0.114 0.000 1.425 26 I CB -0.388 37.550 38.000 -0.104 0.000 1.079 26 I HN -0.167 nan 8.210 nan 0.000 0.425 27 F N 1.297 121.117 119.950 -0.217 0.000 2.186 27 F HA -0.063 4.465 4.527 0.001 0.000 0.299 27 F C 2.335 177.949 175.800 -0.311 0.000 1.090 27 F CA 1.266 59.109 58.000 -0.260 0.000 1.307 27 F CB -1.527 37.266 39.000 -0.346 0.000 1.019 27 F HN 0.059 nan 8.300 nan 0.000 0.489 28 V N -1.401 118.367 119.914 -0.243 0.000 3.563 28 V HA 0.159 4.281 4.120 0.003 0.000 0.299 28 V C 0.640 176.657 176.094 -0.129 0.000 1.290 28 V CA -0.301 61.847 62.300 -0.254 0.000 1.201 28 V CB -1.667 29.905 31.823 -0.418 0.000 1.045 28 V HN 0.005 nan 8.190 nan 0.000 0.425 29 L N 1.931 123.107 121.223 -0.079 0.000 2.485 29 L HA 0.441 4.783 4.340 0.003 0.000 0.275 29 L C 1.669 178.515 176.870 -0.040 0.000 1.207 29 L CA 1.066 55.878 54.840 -0.047 0.000 0.855 29 L CB 0.039 42.084 42.059 -0.024 0.000 1.114 29 L HN 0.554 nan 8.230 nan 0.000 0.485 30 G N 2.273 111.054 108.800 -0.031 0.000 2.212 30 G HA2 -0.283 3.679 3.960 0.003 0.000 0.267 30 G HA3 -0.283 3.679 3.960 0.003 0.000 0.267 30 G C 0.318 175.201 174.900 -0.029 0.000 1.002 30 G CA 0.327 45.412 45.100 -0.025 0.000 0.729 30 G HN 0.961 nan 8.290 nan 0.000 0.517 31 A N -0.333 122.464 122.820 -0.038 0.000 2.301 31 A HA 0.728 5.050 4.320 0.003 0.000 0.298 31 A C 1.064 178.635 177.584 -0.022 0.000 1.185 31 A CA 0.854 52.868 52.037 -0.038 0.000 0.830 31 A CB 0.691 19.652 19.000 -0.064 0.000 1.112 31 A HN 0.520 nan 8.150 nan 0.000 0.508 32 E N 1.688 121.880 120.200 -0.014 0.000 2.012 32 E HA -0.303 4.049 4.350 0.003 0.000 0.211 32 E C 0.772 177.374 176.600 0.004 0.000 1.029 32 E CA 2.314 58.712 56.400 -0.004 0.000 0.867 32 E CB -0.141 29.558 29.700 -0.001 0.000 0.790 32 E HN 0.882 nan 8.360 nan 0.000 0.482 33 D N -1.375 119.031 120.400 0.011 0.000 2.352 33 D HA 0.094 4.736 4.640 0.003 0.000 0.232 33 D C 1.042 177.366 176.300 0.040 0.000 1.055 33 D CA 0.770 54.786 54.000 0.026 0.000 0.891 33 D CB 0.081 40.901 40.800 0.033 0.000 0.897 33 D HN 0.501 nan 8.370 nan 0.000 0.529 34 G N -1.058 107.756 108.800 0.023 0.000 2.160 34 G HA2 -0.268 3.693 3.960 0.003 0.000 0.251 34 G HA3 -0.268 3.693 3.960 0.003 0.000 0.251 34 G C 0.210 175.154 174.900 0.074 0.000 1.008 34 G CA 0.436 45.556 45.100 0.034 0.000 0.724 34 G HN 0.462 nan 8.290 nan 0.000 0.514 35 S N -1.178 114.550 115.700 0.047 0.000 2.671 35 S HA 0.747 5.219 4.470 0.003 0.000 0.299 35 S C 0.143 174.728 174.600 -0.024 0.000 1.116 35 S CA -0.729 57.530 58.200 0.099 0.000 0.912 35 S CB 1.606 64.892 63.200 0.143 0.000 1.130 35 S HN 0.372 nan 8.310 nan 0.000 0.501 36 I N 2.629 123.198 120.570 -0.001 0.000 2.312 36 I HA 0.271 4.443 4.170 0.003 0.000 0.291 36 I C 0.623 176.747 176.117 0.011 0.000 1.031 36 I CA -0.041 61.235 61.300 -0.039 0.000 1.293 36 I CB 0.897 38.886 38.000 -0.018 0.000 1.403 36 I HN 0.626 nan 8.210 nan 0.000 0.484 37 S N 2.292 117.983 115.700 -0.014 0.000 2.768 37 S HA 0.322 4.794 4.470 0.003 0.000 0.300 37 S C 1.271 175.862 174.600 -0.015 0.000 1.122 37 S CA -0.047 58.151 58.200 -0.004 0.000 0.995 37 S CB 1.285 64.481 63.200 -0.008 0.000 1.195 37 S HN 0.706 nan 8.310 nan 0.000 0.547 38 T N -1.223 113.323 114.554 -0.013 0.000 2.803 38 T HA -0.152 4.200 4.350 0.003 0.000 0.269 38 T C 1.578 176.258 174.700 -0.033 0.000 1.052 38 T CA 1.515 63.603 62.100 -0.020 0.000 1.136 38 T CB -0.573 68.286 68.868 -0.015 0.000 0.864 38 T HN 0.680 nan 8.240 nan 0.000 0.467 39 K N 1.177 121.557 120.400 -0.033 0.000 1.985 39 K HA -0.178 4.144 4.320 0.003 0.000 0.210 39 K C 2.318 178.883 176.600 -0.059 0.000 1.047 39 K CA 1.811 58.074 56.287 -0.040 0.000 0.932 39 K CB -0.136 32.345 32.500 -0.032 0.000 0.716 39 K HN 0.299 nan 8.250 nan 0.000 0.439 40 E N 0.756 120.915 120.200 -0.068 0.000 2.106 40 E HA -0.164 4.188 4.350 0.003 0.000 0.192 40 E C 1.737 178.249 176.600 -0.147 0.000 0.984 40 E CA 0.798 57.137 56.400 -0.101 0.000 0.806 40 E CB -0.159 29.480 29.700 -0.102 0.000 0.750 40 E HN 0.227 nan 8.360 nan 0.000 0.458 41 L N 0.189 121.344 121.223 -0.114 0.000 2.093 41 L HA 0.024 4.366 4.340 0.003 0.000 0.208 41 L C 2.022 178.817 176.870 -0.125 0.000 1.085 41 L CA 2.189 56.954 54.840 -0.125 0.000 0.755 41 L CB -0.964 41.063 42.059 -0.053 0.000 0.904 41 L HN 0.164 nan 8.230 nan 0.000 0.435 42 G N -0.687 108.060 108.800 -0.088 0.000 2.421 42 G HA2 -0.326 3.636 3.960 0.003 0.000 0.216 42 G HA3 -0.326 3.636 3.960 0.003 0.000 0.216 42 G C 1.696 176.543 174.900 -0.088 0.000 1.171 42 G CA 0.817 45.873 45.100 -0.073 0.000 0.775 42 G HN 0.456 nan 8.290 nan 0.000 0.543 43 K N 0.170 120.511 120.400 -0.098 0.000 2.063 43 K HA -0.075 4.247 4.320 0.003 0.000 0.208 43 K C 2.514 179.036 176.600 -0.131 0.000 1.048 43 K CA 1.487 57.717 56.287 -0.096 0.000 0.928 43 K CB -0.242 32.206 32.500 -0.087 0.000 0.713 43 K HN 0.215 nan 8.250 nan 0.000 0.442 44 V N 1.433 121.212 119.914 -0.224 0.000 2.307 44 V HA -0.246 3.876 4.120 0.003 0.000 0.245 44 V C 2.401 178.377 176.094 -0.197 0.000 1.045 44 V CA 1.869 63.973 62.300 -0.326 0.000 1.024 44 V CB -0.356 31.022 31.823 -0.743 0.000 0.651 44 V HN 0.385 nan 8.190 nan 0.000 0.449 45 M N -0.873 118.635 119.600 -0.153 0.000 2.229 45 M HA -0.127 4.355 4.480 0.003 0.000 0.264 45 M C 2.431 178.697 176.300 -0.056 0.000 1.063 45 M CA 1.646 56.895 55.300 -0.085 0.000 1.114 45 M CB -0.390 32.170 32.600 -0.067 0.000 1.387 45 M HN 0.194 nan 8.290 nan 0.000 0.420 46 R N 0.618 121.083 120.500 -0.059 0.000 2.090 46 R HA -0.085 4.257 4.340 0.003 0.000 0.228 46 R C 2.271 178.553 176.300 -0.029 0.000 1.110 46 R CA 1.588 57.665 56.100 -0.038 0.000 0.973 46 R CB -0.415 29.863 30.300 -0.037 0.000 0.869 46 R HN 0.500 nan 8.270 nan 0.000 0.440 47 M N -0.384 119.194 119.600 -0.037 0.000 2.460 47 M HA -0.041 4.441 4.480 0.003 0.000 0.263 47 M C 0.939 177.237 176.300 -0.004 0.000 1.071 47 M CA 1.668 56.957 55.300 -0.017 0.000 1.096 47 M CB -0.003 32.588 32.600 -0.015 0.000 1.408 47 M HN 0.002 nan 8.290 nan 0.000 0.463 48 L N 1.099 122.316 121.223 -0.010 0.000 2.728 48 L HA 0.402 4.744 4.340 0.003 0.000 0.235 48 L C 1.079 177.952 176.870 0.005 0.000 1.197 48 L CA 0.220 55.065 54.840 0.008 0.000 0.992 48 L CB -0.315 41.752 42.059 0.014 0.000 1.263 48 L HN 0.739 nan 8.230 nan 0.000 0.484 49 G N -0.578 108.221 108.800 -0.001 0.000 2.148 49 G HA2 -0.226 3.736 3.960 0.003 0.000 0.254 49 G HA3 -0.226 3.736 3.960 0.003 0.000 0.254 49 G C 0.225 175.123 174.900 -0.005 0.000 0.981 49 G CA -0.028 45.072 45.100 -0.001 0.000 0.670 49 G HN 0.369 nan 8.290 nan 0.000 0.528 50 Q N -0.043 119.751 119.800 -0.010 0.000 2.248 50 Q HA 0.522 4.864 4.340 0.003 0.000 0.263 50 Q C -0.056 175.934 176.000 -0.016 0.000 1.007 50 Q CA -0.745 55.051 55.803 -0.012 0.000 0.877 50 Q CB 0.999 29.729 28.738 -0.014 0.000 1.315 50 Q HN 0.297 nan 8.270 nan 0.000 0.454 51 N N 1.957 120.648 118.700 -0.014 0.000 2.765 51 N HA 0.214 4.956 4.740 0.003 0.000 0.277 51 N C -2.380 173.121 175.510 -0.016 0.000 1.750 51 N CA -0.779 52.262 53.050 -0.016 0.000 0.827 51 N CB 1.386 39.865 38.487 -0.012 0.000 1.200 51 N HN 0.398 nan 8.380 nan 0.000 0.494 52 P HA 0.063 nan 4.420 nan 0.000 0.271 52 P C 0.354 177.644 177.300 -0.017 0.000 1.216 52 P CA 0.053 63.142 63.100 -0.018 0.000 0.776 52 P CB 0.749 32.436 31.700 -0.022 0.000 0.881 53 T N -0.286 114.260 114.554 -0.014 0.000 2.828 53 T HA 0.198 4.550 4.350 0.003 0.000 0.290 53 T C -1.777 172.915 174.700 -0.014 0.000 1.019 53 T CA -1.502 60.590 62.100 -0.013 0.000 1.031 53 T CB 0.060 68.922 68.868 -0.010 0.000 1.001 53 T HN 0.155 nan 8.240 nan 0.000 0.531 54 P HA -0.070 nan 4.420 nan 0.000 0.218 54 P C 1.171 178.465 177.300 -0.011 0.000 1.148 54 P CA 0.968 64.060 63.100 -0.012 0.000 0.822 54 P CB 0.062 31.756 31.700 -0.011 0.000 0.784 55 E N -0.256 119.938 120.200 -0.010 0.000 2.072 55 E HA -0.155 4.197 4.350 0.003 0.000 0.191 55 E C 1.913 178.507 176.600 -0.010 0.000 0.985 55 E CA 1.138 57.533 56.400 -0.008 0.000 0.801 55 E CB -0.752 28.944 29.700 -0.007 0.000 0.750 55 E HN 0.410 nan 8.360 nan 0.000 0.452 56 E N 0.324 120.518 120.200 -0.011 0.000 2.072 56 E HA -0.128 4.224 4.350 0.003 0.000 0.191 56 E C 2.067 178.658 176.600 -0.014 0.000 0.985 56 E CA 0.736 57.129 56.400 -0.013 0.000 0.801 56 E CB -0.139 29.553 29.700 -0.013 0.000 0.750 56 E HN 0.198 nan 8.360 nan 0.000 0.452 57 L N 0.653 121.867 121.223 -0.015 0.000 2.046 57 L HA -0.218 4.124 4.340 0.003 0.000 0.208 57 L C 2.683 179.546 176.870 -0.011 0.000 1.077 57 L CA 1.016 55.846 54.840 -0.016 0.000 0.747 57 L CB -0.225 41.822 42.059 -0.020 0.000 0.896 57 L HN 0.122 nan 8.230 nan 0.000 0.432 58 Q N 0.369 120.163 119.800 -0.010 0.000 2.119 58 Q HA -0.238 4.104 4.340 0.003 0.000 0.201 58 Q C 2.028 178.024 176.000 -0.007 0.000 0.972 58 Q CA 1.670 57.470 55.803 -0.006 0.000 0.847 58 Q CB -0.040 28.694 28.738 -0.006 0.000 0.903 58 Q HN 0.461 nan 8.270 nan 0.000 0.433 59 E N -0.720 119.474 120.200 -0.010 0.000 2.072 59 E HA -0.176 4.176 4.350 0.003 0.000 0.191 59 E C 1.861 178.450 176.600 -0.018 0.000 0.985 59 E CA 1.021 57.413 56.400 -0.012 0.000 0.801 59 E CB -0.097 29.595 29.700 -0.013 0.000 0.750 59 E HN 0.440 nan 8.360 nan 0.000 0.452 60 M N 0.333 119.922 119.600 -0.018 0.000 2.108 60 M HA -0.171 4.311 4.480 0.003 0.000 0.261 60 M C 2.272 178.561 176.300 -0.017 0.000 1.066 60 M CA 1.403 56.689 55.300 -0.024 0.000 1.107 60 M CB -0.157 32.432 32.600 -0.018 0.000 1.356 60 M HN 0.217 nan 8.290 nan 0.000 0.406 61 I N -0.139 120.429 120.570 -0.003 0.000 2.233 61 I HA -0.273 3.899 4.170 0.003 0.000 0.243 61 I C 1.807 177.925 176.117 0.001 0.000 1.093 61 I CA 1.047 62.353 61.300 0.010 0.000 1.380 61 I CB -0.504 37.507 38.000 0.018 0.000 1.067 61 I HN 0.222 nan 8.210 nan 0.000 0.413 62 D N 0.630 121.028 120.400 -0.004 0.000 2.182 62 D HA -0.245 4.397 4.640 0.003 0.000 0.201 62 D C 1.937 178.228 176.300 -0.015 0.000 0.986 62 D CA 1.082 55.079 54.000 -0.006 0.000 0.847 62 D CB -0.274 40.523 40.800 -0.005 0.000 0.942 62 D HN 0.428 nan 8.370 nan 0.000 0.467 63 E N 0.451 120.634 120.200 -0.027 0.000 2.160 63 E HA -0.149 4.203 4.350 0.003 0.000 0.195 63 E C 1.669 178.231 176.600 -0.064 0.000 0.991 63 E CA 1.094 57.466 56.400 -0.046 0.000 0.810 63 E CB 0.313 29.975 29.700 -0.064 0.000 0.742 63 E HN 0.262 nan 8.360 nan 0.000 0.466 64 V N -2.316 117.564 119.914 -0.057 0.000 3.477 64 V HA 0.173 4.295 4.120 0.003 0.000 0.297 64 V C 0.311 176.390 176.094 -0.024 0.000 1.433 64 V CA -0.031 62.231 62.300 -0.064 0.000 1.052 64 V CB 0.518 32.290 31.823 -0.084 0.000 0.895 64 V HN -0.040 nan 8.190 nan 0.000 0.438 65 D N 2.157 122.552 120.400 -0.007 0.000 2.545 65 D HA 0.127 4.769 4.640 0.003 0.000 0.227 65 D C 1.445 177.749 176.300 0.005 0.000 1.150 65 D CA 0.145 54.150 54.000 0.009 0.000 1.046 65 D CB 0.458 41.267 40.800 0.015 0.000 1.098 65 D HN 0.349 nan 8.370 nan 0.000 0.502 66 E N 1.297 121.498 120.200 0.003 0.000 2.150 66 E HA -0.144 4.208 4.350 0.003 0.000 0.193 66 E C 0.964 177.570 176.600 0.009 0.000 0.985 66 E CA 0.857 57.259 56.400 0.003 0.000 0.814 66 E CB 0.064 29.764 29.700 0.000 0.000 0.752 66 E HN 0.646 nan 8.360 nan 0.000 0.466 67 D N -0.681 119.727 120.400 0.014 0.000 2.358 67 D HA 0.087 4.729 4.640 0.003 0.000 0.224 67 D C 1.004 177.314 176.300 0.017 0.000 1.123 67 D CA 0.346 54.355 54.000 0.016 0.000 0.833 67 D CB -0.335 40.477 40.800 0.020 0.000 0.946 67 D HN 0.085 nan 8.370 nan 0.000 0.505 68 G N 1.164 109.973 108.800 0.015 0.000 2.379 68 G HA2 -0.370 3.592 3.960 0.003 0.000 0.297 68 G HA3 -0.370 3.592 3.960 0.003 0.000 0.297 68 G C 1.029 175.940 174.900 0.018 0.000 1.004 68 G CA 0.970 46.079 45.100 0.014 0.000 0.921 68 G HN 0.621 nan 8.290 nan 0.000 0.511 69 S N -1.425 114.289 115.700 0.024 0.000 2.489 69 S HA 0.353 4.824 4.470 0.003 0.000 0.228 69 S C 2.290 176.905 174.600 0.025 0.000 0.995 69 S CA 1.208 59.424 58.200 0.027 0.000 0.934 69 S CB 0.090 63.312 63.200 0.038 0.000 0.771 69 S HN 2.316 nan 8.310 nan 0.000 0.522 70 G N 0.932 109.747 108.800 0.024 0.000 2.179 70 G HA2 -0.240 3.722 3.960 0.003 0.000 0.260 70 G HA3 -0.240 3.722 3.960 0.003 0.000 0.260 70 G C 0.241 175.157 174.900 0.027 0.000 0.977 70 G CA 0.700 45.812 45.100 0.020 0.000 0.641 70 G HN 1.417 nan 8.290 nan 0.000 0.533 71 T N -3.271 111.307 114.554 0.040 0.000 2.865 71 T HA 0.714 5.066 4.350 0.003 0.000 0.294 71 T C -0.723 174.030 174.700 0.088 0.000 1.119 71 T CA -0.338 61.796 62.100 0.057 0.000 1.007 71 T CB 2.801 71.704 68.868 0.058 0.000 1.225 71 T HN 0.865 nan 8.240 nan 0.000 0.515 72 V N 2.975 122.968 119.914 0.131 0.000 2.357 72 V HA 0.456 4.578 4.120 0.003 0.000 0.284 72 V C -0.246 176.046 176.094 0.329 0.000 1.018 72 V CA -0.723 61.697 62.300 0.200 0.000 0.841 72 V CB 0.863 32.832 31.823 0.243 0.000 0.991 72 V HN 1.112 nan 8.190 nan 0.000 0.437 73 D N 2.951 123.507 120.400 0.260 0.000 2.466 73 D HA 0.157 4.799 4.640 0.003 0.000 0.262 73 D C 1.007 177.343 176.300 0.060 0.000 1.177 73 D CA -0.693 53.469 54.000 0.270 0.000 1.035 73 D CB 0.653 41.535 40.800 0.136 0.000 1.105 73 D HN 0.225 nan 8.370 nan 0.000 0.551 74 F N 0.468 120.034 119.950 -0.641 0.000 2.095 74 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 74 F C 1.548 177.212 175.800 -0.226 0.000 1.104 74 F CA 1.824 59.306 58.000 -0.864 0.000 1.232 74 F CB -0.418 38.046 39.000 -0.893 0.000 0.987 74 F HN 0.242 nan 8.300 nan 0.000 0.475 75 D N 0.224 120.507 120.400 -0.196 0.000 2.133 75 D HA -0.199 4.443 4.640 0.003 0.000 0.195 75 D C 2.144 178.327 176.300 -0.196 0.000 0.997 75 D CA 1.861 55.733 54.000 -0.213 0.000 0.840 75 D CB -0.454 40.302 40.800 -0.073 0.000 0.947 75 D HN 0.510 nan 8.370 nan 0.000 0.452 76 E N -0.678 119.469 120.200 -0.089 0.000 2.152 76 E HA -0.103 4.249 4.350 0.003 0.000 0.192 76 E C 1.800 178.373 176.600 -0.045 0.000 0.983 76 E CA 0.098 56.467 56.400 -0.051 0.000 0.818 76 E CB -0.154 29.559 29.700 0.021 0.000 0.758 76 E HN 0.231 nan 8.360 nan 0.000 0.467 77 F N 1.671 121.515 119.950 -0.178 0.000 2.171 77 F HA -0.142 4.387 4.527 0.002 0.000 0.300 77 F C 1.798 177.397 175.800 -0.334 0.000 1.090 77 F CA 1.179 59.098 58.000 -0.135 0.000 1.293 77 F CB -0.107 38.921 39.000 0.047 0.000 1.013 77 F HN -0.085 nan 8.300 nan 0.000 0.486 78 L N -0.763 120.138 121.223 -0.537 0.000 2.083 78 L HA -0.217 4.124 4.340 0.003 0.000 0.209 78 L C 2.331 178.916 176.870 -0.476 0.000 1.083 78 L CA 0.975 55.432 54.840 -0.638 0.000 0.752 78 L CB -0.776 40.958 42.059 -0.541 0.000 0.899 78 L HN 0.008 nan 8.230 nan 0.000 0.433 79 V N -0.536 119.174 119.914 -0.340 0.000 2.515 79 V HA -0.309 3.813 4.120 0.003 0.000 0.250 79 V C 2.348 178.225 176.094 -0.362 0.000 1.058 79 V CA 1.661 63.789 62.300 -0.286 0.000 1.064 79 V CB -0.296 31.397 31.823 -0.217 0.000 0.675 79 V HN 0.451 nan 8.190 nan 0.000 0.461 80 M N -0.995 118.388 119.600 -0.363 0.000 2.099 80 M HA -0.181 4.301 4.480 0.003 0.000 0.262 80 M C 2.272 178.319 176.300 -0.422 0.000 1.067 80 M CA 1.828 56.924 55.300 -0.341 0.000 1.124 80 M CB -0.097 32.357 32.600 -0.243 0.000 1.353 80 M HN 0.202 nan 8.290 nan 0.000 0.410 81 M N -0.283 118.927 119.600 -0.649 0.000 2.065 81 M HA -0.180 4.302 4.480 0.003 0.000 0.259 81 M C 2.209 178.288 176.300 -0.368 0.000 1.069 81 M CA 1.442 56.344 55.300 -0.663 0.000 1.110 81 M CB -1.578 30.300 32.600 -1.203 0.000 1.328 81 M HN 0.205 nan 8.290 nan 0.000 0.405 82 V N 0.530 120.252 119.914 -0.320 0.000 2.252 82 V HA -0.339 3.783 4.120 0.003 0.000 0.249 82 V C 2.519 178.565 176.094 -0.080 0.000 1.056 82 V CA 1.912 64.132 62.300 -0.134 0.000 1.022 82 V CB -0.685 31.099 31.823 -0.065 0.000 0.641 82 V HN 0.451 nan 8.190 nan 0.000 0.445 83 R N 0.041 120.400 120.500 -0.234 0.000 2.205 83 R HA -0.138 4.204 4.340 0.003 0.000 0.221 83 R C 1.791 178.049 176.300 -0.071 0.000 1.101 83 R CA 1.544 57.505 56.100 -0.232 0.000 0.869 83 R CB -1.010 29.053 30.300 -0.394 0.000 0.815 83 R HN 0.465 nan 8.270 nan 0.000 0.434 84 S N 0.000 115.636 115.700 -0.107 0.000 0.000 84 S HA 0.000 4.472 4.470 0.003 0.000 0.000 84 S CA 0.000 58.166 58.200 -0.057 0.000 0.000 84 S CB 0.000 63.158 63.200 -0.070 0.000 0.000 84 S HN 0.000 nan 8.310 nan 0.000 0.000