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 1r4q_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.684 174.700 -0.027 0.000 0.000 1 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.000 2 P HA 0.252 nan 4.420 nan 0.000 0.278 2 P C -0.816 176.452 177.300 -0.053 0.000 1.238 2 P CA -0.342 62.737 63.100 -0.035 0.000 0.794 2 P CB 0.540 32.223 31.700 -0.028 0.000 0.955 3 D N 1.552 121.917 120.400 -0.059 0.000 2.424 3 D HA -0.031 4.607 4.640 -0.002 0.000 0.244 3 D C 0.447 176.697 176.300 -0.084 0.000 1.134 3 D CA -0.367 53.584 54.000 -0.081 0.000 0.881 3 D CB 1.300 42.054 40.800 -0.077 0.000 1.191 3 D HN 0.365 nan 8.370 nan 0.000 0.445 4 c N 3.203 121.734 118.600 -0.114 0.000 2.464 4 c HA 0.374 4.943 4.570 -0.002 0.000 0.348 4 c C 0.300 174.321 174.090 -0.115 0.000 1.367 4 c CA 0.152 56.415 56.329 -0.110 0.000 2.012 4 c CB 0.110 42.538 42.510 -0.135 0.000 2.434 4 c HN 0.549 nan 8.230 nan 0.000 0.536 5 V N 0.839 120.665 119.914 -0.148 0.000 3.000 5 V HA 0.538 4.656 4.120 -0.002 0.000 0.300 5 V C -1.266 174.734 176.094 -0.156 0.000 1.251 5 V CA 0.025 62.241 62.300 -0.141 0.000 0.972 5 V CB 2.292 34.024 31.823 -0.152 0.000 1.065 5 V HN 0.421 nan 8.190 nan 0.000 0.431 6 T N 3.908 118.387 114.554 -0.124 0.000 2.881 6 T HA 0.916 5.265 4.350 -0.002 0.000 0.290 6 T C -0.185 174.456 174.700 -0.098 0.000 1.000 6 T CA 0.183 62.213 62.100 -0.117 0.000 0.978 6 T CB 1.351 70.165 68.868 -0.090 0.000 0.997 6 T HN 1.608 nan 8.240 nan 0.000 0.443 7 G N 2.116 110.857 108.800 -0.099 0.000 2.341 7 G HA2 0.290 4.248 3.960 -0.002 0.000 0.293 7 G HA3 0.290 4.248 3.960 -0.002 0.000 0.293 7 G C -1.662 173.196 174.900 -0.071 0.000 1.298 7 G CA -1.031 44.024 45.100 -0.076 0.000 0.868 7 G HN 0.646 nan 8.290 nan 0.000 0.540 8 K N -0.685 119.685 120.400 -0.050 0.000 2.180 8 K HA 0.476 4.795 4.320 -0.002 0.000 0.251 8 K C 0.136 176.706 176.600 -0.050 0.000 1.014 8 K CA -0.445 55.822 56.287 -0.032 0.000 0.913 8 K CB 1.440 33.931 32.500 -0.015 0.000 1.008 8 K HN 0.241 nan 8.250 nan 0.000 0.490 9 V N 3.616 123.513 119.914 -0.028 0.000 2.427 9 V HA -0.027 4.091 4.120 -0.002 0.000 0.268 9 V C 1.219 177.281 176.094 -0.053 0.000 1.046 9 V CA 0.211 62.483 62.300 -0.045 0.000 0.970 9 V CB 0.871 32.703 31.823 0.014 0.000 1.001 9 V HN 0.722 nan 8.190 nan 0.000 0.476 10 E N 4.048 124.165 120.200 -0.137 0.000 2.152 10 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 10 E C -0.198 176.392 176.600 -0.016 0.000 0.983 10 E CA 1.048 57.378 56.400 -0.117 0.000 0.818 10 E CB 0.212 29.785 29.700 -0.211 0.000 0.758 10 E HN 0.837 nan 8.360 nan 0.000 0.467 11 Y N -2.483 117.813 120.300 -0.007 0.000 2.598 11 Y HA 0.373 4.922 4.550 -0.002 0.000 0.333 11 Y C -0.996 174.879 175.900 -0.042 0.000 1.196 11 Y CA -1.769 56.324 58.100 -0.012 0.000 1.145 11 Y CB 0.222 38.672 38.460 -0.016 0.000 1.349 11 Y HN -0.163 nan 8.280 nan 0.000 0.469 12 T N 0.201 114.880 114.554 0.208 0.000 2.863 12 T HA 0.698 5.047 4.350 -0.002 0.000 0.285 12 T C -1.126 173.570 174.700 -0.007 0.000 1.009 12 T CA -1.025 61.075 62.100 -0.001 0.000 0.989 12 T CB 2.057 70.896 68.868 -0.049 0.000 1.004 12 T HN 0.702 nan 8.240 nan 0.000 0.455 13 K N 2.122 122.428 120.400 -0.156 0.000 2.307 13 K HA 0.301 4.620 4.320 -0.002 0.000 0.263 13 K C -1.657 174.882 176.600 -0.102 0.000 0.973 13 K CA -0.798 55.442 56.287 -0.077 0.000 0.846 13 K CB 1.515 33.980 32.500 -0.059 0.000 1.100 13 K HN 0.723 nan 8.250 nan 0.000 0.438 14 Y N 4.559 124.834 120.300 -0.041 0.000 2.491 14 Y HA 0.225 4.774 4.550 -0.002 0.000 0.334 14 Y C -0.171 175.757 175.900 0.047 0.000 0.969 14 Y CA -0.664 57.491 58.100 0.092 0.000 1.241 14 Y CB 0.183 38.745 38.460 0.170 0.000 1.105 14 Y HN 0.575 nan 8.280 nan 0.000 0.503 15 N N 2.778 121.394 118.700 -0.140 0.000 2.328 15 N HA 0.008 4.747 4.740 -0.002 0.000 0.277 15 N C 0.348 175.800 175.510 -0.096 0.000 1.286 15 N CA 0.314 53.308 53.050 -0.092 0.000 0.949 15 N CB 0.777 39.202 38.487 -0.104 0.000 1.136 15 N HN 0.838 nan 8.380 nan 0.000 0.550 16 D N -1.066 119.305 120.400 -0.049 0.000 2.615 16 D HA -0.049 4.590 4.640 -0.002 0.000 0.259 16 D C 0.140 176.413 176.300 -0.044 0.000 0.999 16 D CA 0.374 54.361 54.000 -0.020 0.000 0.938 16 D CB -0.134 40.668 40.800 0.004 0.000 1.121 16 D HN 0.604 nan 8.370 nan 0.000 0.487 17 D N -0.249 120.116 120.400 -0.058 0.000 2.389 17 D HA -0.051 4.588 4.640 -0.002 0.000 0.250 17 D C 0.291 176.535 176.300 -0.093 0.000 1.136 17 D CA 0.411 54.370 54.000 -0.067 0.000 0.945 17 D CB -0.352 40.401 40.800 -0.078 0.000 0.890 17 D HN 0.174 nan 8.370 nan 0.000 0.525 18 D N -1.546 118.790 120.400 -0.108 0.000 3.043 18 D HA -0.201 4.438 4.640 -0.002 0.000 0.215 18 D C -0.657 175.513 176.300 -0.216 0.000 1.165 18 D CA 1.643 55.543 54.000 -0.168 0.000 0.953 18 D CB -0.966 39.776 40.800 -0.098 0.000 1.115 18 D HN 0.406 nan 8.370 nan 0.000 0.392 19 T N 0.404 114.858 114.554 -0.166 0.000 2.832 19 T HA 0.337 4.686 4.350 -0.002 0.000 0.296 19 T C 0.005 174.665 174.700 -0.067 0.000 0.968 19 T CA -0.511 61.513 62.100 -0.128 0.000 1.107 19 T CB 0.840 69.602 68.868 -0.177 0.000 0.916 19 T HN 0.112 nan 8.240 nan 0.000 0.517 20 F N 2.873 122.720 119.950 -0.171 0.000 2.404 20 F HA 0.461 4.987 4.527 -0.002 0.000 0.345 20 F C 0.250 176.072 175.800 0.036 0.000 1.110 20 F CA -0.249 57.690 58.000 -0.102 0.000 1.130 20 F CB 0.824 39.738 39.000 -0.142 0.000 1.129 20 F HN 0.431 nan 8.300 nan 0.000 0.500 21 T N 6.126 120.435 114.554 -0.409 0.000 2.848 21 T HA 0.585 4.933 4.350 -0.002 0.000 0.285 21 T C -0.950 173.586 174.700 -0.273 0.000 0.995 21 T CA -0.619 61.390 62.100 -0.152 0.000 0.970 21 T CB 1.420 70.274 68.868 -0.023 0.000 0.976 21 T HN 0.527 nan 8.240 nan 0.000 0.441 22 V N 0.680 120.552 119.914 -0.071 0.000 2.815 22 V HA 0.890 5.009 4.120 -0.002 0.000 0.314 22 V C -0.674 175.340 176.094 -0.133 0.000 1.064 22 V CA -1.278 60.967 62.300 -0.091 0.000 0.952 22 V CB 1.888 33.734 31.823 0.038 0.000 1.020 22 V HN 0.664 nan 8.190 nan 0.000 0.439 23 K N 2.440 122.639 120.400 -0.334 0.000 2.367 23 K HA 0.738 5.057 4.320 -0.002 0.000 0.263 23 K C -1.512 174.890 176.600 -0.330 0.000 1.000 23 K CA -0.394 55.606 56.287 -0.478 0.000 0.891 23 K CB 1.270 33.042 32.500 -1.214 0.000 1.117 23 K HN 0.739 nan 8.250 nan 0.000 0.443 24 V N 4.602 124.379 119.914 -0.229 0.000 2.577 24 V HA 0.699 4.818 4.120 -0.002 0.000 0.303 24 V C 0.758 176.756 176.094 -0.160 0.000 1.042 24 V CA 0.113 62.300 62.300 -0.188 0.000 0.872 24 V CB 0.880 32.584 31.823 -0.198 0.000 0.998 24 V HN 1.043 nan 8.190 nan 0.000 0.423 25 G N 4.671 113.392 108.800 -0.132 0.000 2.561 25 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.289 25 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.289 25 G C 0.549 175.393 174.900 -0.094 0.000 1.169 25 G CA 0.671 45.710 45.100 -0.102 0.000 0.980 25 G HN 0.961 nan 8.290 nan 0.000 0.550 26 D N 0.999 121.354 120.400 -0.075 0.000 2.379 26 D HA 0.166 4.805 4.640 -0.002 0.000 0.208 26 D C 0.837 177.109 176.300 -0.046 0.000 1.065 26 D CA 0.569 54.537 54.000 -0.053 0.000 0.848 26 D CB 0.305 41.086 40.800 -0.032 0.000 0.949 26 D HN 0.589 nan 8.370 nan 0.000 0.509 27 K N 0.316 120.677 120.400 -0.064 0.000 2.185 27 K HA 0.389 4.708 4.320 -0.002 0.000 0.240 27 K C -0.466 176.100 176.600 -0.057 0.000 0.983 27 K CA -0.657 55.605 56.287 -0.042 0.000 0.873 27 K CB 2.112 34.587 32.500 -0.041 0.000 1.118 27 K HN -0.122 nan 8.250 nan 0.000 0.441 28 E N 2.561 122.758 120.200 -0.004 0.000 2.149 28 E HA 0.231 4.580 4.350 -0.002 0.000 0.255 28 E C -1.154 175.493 176.600 0.077 0.000 0.888 28 E CA -0.289 56.121 56.400 0.017 0.000 0.742 28 E CB 0.584 30.325 29.700 0.069 0.000 1.164 28 E HN 0.326 nan 8.360 nan 0.000 0.422 29 L N 3.844 125.121 121.223 0.090 0.000 2.334 29 L HA 0.614 4.952 4.340 -0.002 0.000 0.270 29 L C -0.228 176.830 176.870 0.314 0.000 1.018 29 L CA -1.212 53.742 54.840 0.191 0.000 0.811 29 L CB 0.772 42.943 42.059 0.186 0.000 1.271 29 L HN 0.417 nan 8.230 nan 0.000 0.443 30 F N -1.168 118.862 119.950 0.135 0.000 2.561 30 F HA 0.839 5.365 4.527 -0.002 0.000 0.321 30 F C -0.403 175.203 175.800 -0.324 0.000 1.065 30 F CA -0.646 57.340 58.000 -0.022 0.000 0.934 30 F CB 1.972 40.942 39.000 -0.050 0.000 1.215 30 F HN 0.351 nan 8.300 nan 0.000 0.471 31 T N 1.261 115.671 114.554 -0.241 0.000 2.933 31 T HA 0.365 4.714 4.350 -0.002 0.000 0.305 31 T C -0.537 174.068 174.700 -0.159 0.000 1.092 31 T CA -0.660 61.096 62.100 -0.572 0.000 1.008 31 T CB 1.238 69.434 68.868 -1.119 0.000 1.102 31 T HN 0.739 nan 8.240 nan 0.000 0.469 32 N N 2.062 120.667 118.700 -0.158 0.000 2.205 32 N HA 0.125 4.863 4.740 -0.002 0.000 0.201 32 N C -0.167 175.222 175.510 -0.201 0.000 1.128 32 N CA -0.106 52.859 53.050 -0.141 0.000 0.867 32 N CB 0.448 38.930 38.487 -0.009 0.000 0.996 32 N HN 0.449 nan 8.380 nan 0.000 0.503 33 R N 0.392 120.790 120.500 -0.171 0.000 2.291 33 R HA 0.049 4.388 4.340 -0.002 0.000 0.333 33 R C 0.581 176.836 176.300 -0.076 0.000 1.082 33 R CA -0.352 55.713 56.100 -0.059 0.000 0.948 33 R CB -0.236 30.043 30.300 -0.034 0.000 1.009 33 R HN 0.214 nan 8.270 nan 0.000 0.460 34 W N 2.230 123.496 121.300 -0.056 0.000 2.305 34 W HA -0.263 4.397 4.660 0.000 0.000 0.308 34 W C 1.895 178.375 176.519 -0.066 0.000 1.226 34 W CA 1.760 59.068 57.345 -0.062 0.000 1.253 34 W CB -0.312 29.126 29.460 -0.036 0.000 1.146 34 W HN 0.548 nan 8.180 nan 0.000 0.507 35 N N -0.390 118.417 118.700 0.178 0.000 2.376 35 N HA -0.050 4.689 4.740 -0.002 0.000 0.177 35 N C 1.691 177.225 175.510 0.039 0.000 1.024 35 N CA 0.661 53.771 53.050 0.099 0.000 0.893 35 N CB -0.468 38.068 38.487 0.082 0.000 0.980 35 N HN 0.066 nan 8.380 nan 0.000 0.439 36 L N 0.487 121.728 121.223 0.029 0.000 2.261 36 L HA -0.194 4.145 4.340 -0.002 0.000 0.216 36 L C 1.561 178.418 176.870 -0.022 0.000 1.114 36 L CA 1.228 56.102 54.840 0.057 0.000 0.777 36 L CB -0.131 41.963 42.059 0.060 0.000 0.910 36 L HN 0.397 nan 8.230 nan 0.000 0.440 37 Q N -1.486 118.186 119.800 -0.214 0.000 2.137 37 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 37 Q C 2.225 178.045 176.000 -0.301 0.000 0.960 37 Q CA 1.538 57.012 55.803 -0.548 0.000 0.847 37 Q CB 0.041 28.200 28.738 -0.965 0.000 0.915 37 Q HN 0.427 nan 8.270 nan 0.000 0.448 38 S N 1.197 116.827 115.700 -0.117 0.000 2.387 38 S HA -0.037 4.432 4.470 -0.002 0.000 0.226 38 S C 1.982 176.584 174.600 0.004 0.000 1.026 38 S CA 0.709 58.891 58.200 -0.030 0.000 0.972 38 S CB -0.151 63.054 63.200 0.007 0.000 0.814 38 S HN 0.247 nan 8.310 nan 0.000 0.477 39 L N 1.082 122.311 121.223 0.009 0.000 2.042 39 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 39 L C 2.252 179.216 176.870 0.155 0.000 1.076 39 L CA 1.200 56.042 54.840 0.003 0.000 0.749 39 L CB -0.592 41.453 42.059 -0.022 0.000 0.893 39 L HN 0.292 nan 8.230 nan 0.000 0.432 40 L N -0.715 120.659 121.223 0.251 0.000 2.201 40 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 40 L C 2.452 179.485 176.870 0.271 0.000 1.105 40 L CA 0.836 55.877 54.840 0.335 0.000 0.775 40 L CB -0.211 42.075 42.059 0.379 0.000 0.913 40 L HN 0.272 nan 8.230 nan 0.000 0.440 41 L N -1.333 120.015 121.223 0.207 0.000 2.109 41 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 41 L C 2.648 179.595 176.870 0.129 0.000 1.086 41 L CA 0.954 55.910 54.840 0.193 0.000 0.760 41 L CB -0.286 41.868 42.059 0.159 0.000 0.910 41 L HN 0.134 nan 8.230 nan 0.000 0.437 42 S N -0.240 115.515 115.700 0.091 0.000 2.368 42 S HA -0.151 4.317 4.470 -0.002 0.000 0.224 42 S C 2.182 176.831 174.600 0.081 0.000 1.029 42 S CA 1.105 59.340 58.200 0.057 0.000 0.988 42 S CB -0.299 62.905 63.200 0.006 0.000 0.838 42 S HN 0.494 nan 8.310 nan 0.000 0.462 43 A N 1.261 124.164 122.820 0.137 0.000 1.902 43 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 43 A C 2.117 179.781 177.584 0.133 0.000 1.181 43 A CA 1.637 53.783 52.037 0.182 0.000 0.623 43 A CB -0.662 18.537 19.000 0.332 0.000 0.818 43 A HN 0.536 nan 8.150 nan 0.000 0.443 44 Q N -0.371 119.511 119.800 0.136 0.000 2.016 44 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 44 Q C 2.014 178.064 176.000 0.082 0.000 0.978 44 Q CA 1.712 57.579 55.803 0.106 0.000 0.833 44 Q CB -0.229 28.585 28.738 0.126 0.000 0.895 44 Q HN 0.725 nan 8.270 nan 0.000 0.427 45 I N 0.596 121.215 120.570 0.081 0.000 2.361 45 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 45 I C 2.115 178.260 176.117 0.047 0.000 1.133 45 I CA 1.602 62.938 61.300 0.060 0.000 1.413 45 I CB -0.317 37.715 38.000 0.054 0.000 1.073 45 I HN 0.358 nan 8.210 nan 0.000 0.424 46 T N -2.945 111.639 114.554 0.050 0.000 3.069 46 T HA 0.361 4.710 4.350 -0.002 0.000 0.252 46 T C 1.444 176.168 174.700 0.040 0.000 1.053 46 T CA 0.394 62.518 62.100 0.039 0.000 0.964 46 T CB 0.779 69.667 68.868 0.033 0.000 1.005 46 T HN 0.488 nan 8.240 nan 0.000 0.532 47 G N 1.707 110.535 108.800 0.047 0.000 2.157 47 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.248 47 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.248 47 G C 0.132 175.059 174.900 0.045 0.000 0.979 47 G CA 0.039 45.163 45.100 0.040 0.000 0.650 47 G HN 0.547 nan 8.290 nan 0.000 0.529 48 M N 0.839 120.480 119.600 0.067 0.000 2.245 48 M HA 0.249 4.728 4.480 -0.002 0.000 0.312 48 M C 0.609 176.945 176.300 0.059 0.000 1.070 48 M CA 1.071 56.421 55.300 0.084 0.000 1.162 48 M CB 0.159 32.853 32.600 0.157 0.000 1.448 48 M HN 0.130 nan 8.290 nan 0.000 0.446 49 T N 2.217 116.796 114.554 0.041 0.000 2.794 49 T HA 0.557 4.906 4.350 -0.002 0.000 0.280 49 T C -0.438 174.239 174.700 -0.037 0.000 0.987 49 T CA -0.775 61.322 62.100 -0.004 0.000 0.993 49 T CB 1.103 69.964 68.868 -0.012 0.000 0.939 49 T HN 0.554 nan 8.240 nan 0.000 0.449 50 V N 1.255 121.108 119.914 -0.102 0.000 3.046 50 V HA 0.921 5.040 4.120 -0.002 0.000 0.316 50 V C -0.480 175.481 176.094 -0.222 0.000 1.104 50 V CA -0.682 61.486 62.300 -0.219 0.000 1.006 50 V CB 2.259 33.899 31.823 -0.306 0.000 1.058 50 V HN 0.758 nan 8.190 nan 0.000 0.440 51 T N 3.848 118.238 114.554 -0.273 0.000 2.840 51 T HA 0.642 4.991 4.350 -0.002 0.000 0.287 51 T C -0.493 174.020 174.700 -0.312 0.000 0.991 51 T CA -0.050 61.908 62.100 -0.236 0.000 0.964 51 T CB 1.003 69.771 68.868 -0.166 0.000 0.954 51 T HN 0.668 nan 8.240 nan 0.000 0.438 52 I N 3.381 123.740 120.570 -0.352 0.000 2.336 52 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 52 I C 0.199 176.132 176.117 -0.308 0.000 0.991 52 I CA -0.694 60.322 61.300 -0.472 0.000 1.227 52 I CB 1.271 38.796 38.000 -0.792 0.000 1.366 52 I HN 0.299 nan 8.210 nan 0.000 0.466 53 K N 4.178 124.442 120.400 -0.226 0.000 2.206 53 K HA 0.708 5.027 4.320 -0.002 0.000 0.264 53 K C -0.500 176.048 176.600 -0.088 0.000 0.967 53 K CA -0.487 55.722 56.287 -0.130 0.000 0.844 53 K CB 2.073 34.521 32.500 -0.086 0.000 1.099 53 K HN 0.555 nan 8.250 nan 0.000 0.441 54 T N 0.697 115.206 114.554 -0.074 0.000 2.770 54 T HA 0.169 4.518 4.350 -0.002 0.000 0.323 54 T C -0.582 174.091 174.700 -0.045 0.000 1.683 54 T CA -0.664 61.408 62.100 -0.046 0.000 1.024 54 T CB 1.000 69.841 68.868 -0.045 0.000 1.557 54 T HN 0.708 nan 8.240 nan 0.000 0.494 55 N N 0.513 119.195 118.700 -0.030 0.000 2.388 55 N HA 0.261 5.000 4.740 -0.002 0.000 0.176 55 N C 1.087 176.594 175.510 -0.005 0.000 1.062 55 N CA 0.329 53.373 53.050 -0.010 0.000 0.895 55 N CB 0.316 38.806 38.487 0.005 0.000 1.018 55 N HN 0.567 nan 8.380 nan 0.000 0.456 56 A N 0.608 123.394 122.820 -0.056 0.000 2.840 56 A HA 0.126 4.445 4.320 -0.002 0.000 0.269 56 A C 0.343 177.676 177.584 -0.419 0.000 1.439 56 A CA -0.296 51.644 52.037 -0.163 0.000 1.083 56 A CB -0.859 18.038 19.000 -0.171 0.000 1.019 56 A HN 0.424 nan 8.150 nan 0.000 0.607 57 c N 2.507 121.001 118.600 -0.175 0.000 3.031 57 c HA 0.445 5.014 4.570 -0.002 0.000 0.489 57 c C 0.163 174.228 174.090 -0.043 0.000 1.020 57 c CA -0.134 56.114 56.329 -0.136 0.000 1.104 57 c CB -2.729 39.746 42.510 -0.058 0.000 1.470 57 c HN 0.773 nan 8.230 nan 0.000 0.583 58 H N 0.034 119.113 119.070 0.015 0.000 3.064 58 H HA 0.356 4.910 4.556 -0.002 0.000 0.352 58 H C -0.560 174.794 175.328 0.044 0.000 1.260 58 H CA -0.949 55.112 56.048 0.022 0.000 1.160 58 H CB -0.191 29.587 29.762 0.027 0.000 1.879 58 H HN 0.229 nan 8.280 nan 0.000 0.544 59 N N 0.488 119.317 118.700 0.215 0.000 2.292 59 N HA 0.115 4.853 4.740 -0.002 0.000 0.258 59 N C 1.001 176.675 175.510 0.273 0.000 1.261 59 N CA 2.399 55.551 53.050 0.171 0.000 0.845 59 N CB 0.377 38.938 38.487 0.123 0.000 1.064 59 N HN 1.061 nan 8.380 nan 0.000 0.471 60 G N 1.448 110.380 108.800 0.222 0.000 2.241 60 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.244 60 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.244 60 G C 0.518 175.652 174.900 0.390 0.000 0.998 60 G CA 0.083 45.355 45.100 0.287 0.000 0.621 60 G HN 0.859 nan 8.290 nan 0.000 0.519 61 G N 0.565 109.424 108.800 0.098 0.000 2.554 61 G HA2 0.609 4.568 3.960 -0.002 0.000 0.238 61 G HA3 0.609 4.568 3.960 -0.002 0.000 0.238 61 G C 0.663 175.429 174.900 -0.224 0.000 1.259 61 G CA 0.685 45.681 45.100 -0.174 0.000 0.843 61 G HN 1.269 nan 8.290 nan 0.000 0.582 62 G N -0.808 107.684 108.800 -0.513 0.000 2.461 62 G HA2 0.791 4.750 3.960 -0.002 0.000 0.329 62 G HA3 0.791 4.750 3.960 -0.002 0.000 0.329 62 G C -0.900 173.722 174.900 -0.463 0.000 1.170 62 G CA -0.601 43.764 45.100 -1.225 0.000 0.935 62 G HN 1.126 nan 8.290 nan 0.000 0.492 63 F N -2.016 117.625 119.950 -0.515 0.000 2.741 63 F HA 0.673 5.200 4.527 -0.001 0.000 0.313 63 F C 0.168 175.851 175.800 -0.195 0.000 1.153 63 F CA -0.616 57.217 58.000 -0.278 0.000 0.931 63 F CB 1.790 40.652 39.000 -0.231 0.000 1.335 63 F HN 0.627 nan 8.300 nan 0.000 0.460 64 S N -1.847 113.945 115.700 0.153 0.000 2.874 64 S HA 0.342 4.811 4.470 -0.002 0.000 0.257 64 S C -0.836 173.861 174.600 0.161 0.000 0.975 64 S CA -0.317 57.930 58.200 0.080 0.000 1.326 64 S CB -0.407 62.784 63.200 -0.015 0.000 1.215 64 S HN 0.695 nan 8.310 nan 0.000 0.679 65 E N 1.250 121.567 120.200 0.194 0.000 2.191 65 E HA 0.655 5.004 4.350 -0.002 0.000 0.263 65 E C -1.557 175.036 176.600 -0.012 0.000 0.881 65 E CA -0.684 55.760 56.400 0.072 0.000 0.757 65 E CB 2.317 32.028 29.700 0.018 0.000 1.147 65 E HN 0.228 nan 8.360 nan 0.000 0.414 66 V N 4.462 124.342 119.914 -0.057 0.000 2.760 66 V HA 0.478 4.596 4.120 -0.002 0.000 0.309 66 V C -0.446 175.442 176.094 -0.343 0.000 1.077 66 V CA -0.735 61.395 62.300 -0.283 0.000 0.910 66 V CB 1.977 33.575 31.823 -0.375 0.000 1.008 66 V HN 0.600 nan 8.190 nan 0.000 0.424 67 I N 3.791 124.112 120.570 -0.415 0.000 2.404 67 I HA 0.511 4.680 4.170 -0.002 0.000 0.293 67 I C -1.182 174.699 176.117 -0.394 0.000 0.992 67 I CA -0.288 60.860 61.300 -0.254 0.000 1.149 67 I CB 1.657 39.580 38.000 -0.128 0.000 1.315 67 I HN 0.432 nan 8.210 nan 0.000 0.446 68 F N 5.406 125.351 119.950 -0.009 0.000 2.411 68 F HA 0.559 5.084 4.527 -0.002 0.000 0.352 68 F C 0.518 176.314 175.800 -0.007 0.000 1.123 68 F CA -0.570 57.426 58.000 -0.006 0.000 1.044 68 F CB 0.941 39.944 39.000 0.004 0.000 1.135 68 F HN 0.325 nan 8.300 nan 0.000 0.461 69 R N 0.000 120.580 120.500 0.133 0.000 2.786 69 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 69 R CA 0.000 56.148 56.100 0.080 0.000 0.921 69 R CB 0.000 30.318 30.300 0.029 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535