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 2och_1_A DATA FIRST_RESID 3 DATA SEQUENCE KETGYYDVLG VKPDASDNEL KKAYRKMALK FHPDKNPDGA EQFKQISQAY DATA SEQUENCE EVLSDEKKRQ IYDQGG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.005 0.000 0.988 3 K CA 0.000 56.297 56.287 0.017 0.000 0.838 3 K CB 0.000 32.518 32.500 0.031 0.000 1.064 4 E N 1.283 121.483 120.200 0.000 0.000 2.335 4 E HA 0.044 4.392 4.350 -0.004 0.000 0.191 4 E C -0.787 175.813 176.600 -0.001 0.000 1.150 4 E CA -0.124 56.269 56.400 -0.011 0.000 1.001 4 E CB -0.050 29.644 29.700 -0.009 0.000 1.127 4 E HN 0.351 nan 8.360 nan 0.000 0.462 5 T N 1.254 115.816 114.554 0.013 0.000 2.780 5 T HA 0.355 4.703 4.350 -0.004 0.000 0.294 5 T C 0.495 175.206 174.700 0.017 0.000 0.949 5 T CA -0.186 61.934 62.100 0.032 0.000 1.074 5 T CB 1.385 70.287 68.868 0.056 0.000 0.910 5 T HN 0.385 nan 8.240 nan 0.000 0.501 6 G N 1.445 110.268 108.800 0.038 0.000 2.554 6 G HA2 0.169 4.127 3.960 -0.004 0.000 0.238 6 G HA3 0.169 4.127 3.960 -0.004 0.000 0.238 6 G C 0.356 175.311 174.900 0.092 0.000 1.259 6 G CA -0.272 44.861 45.100 0.056 0.000 0.843 6 G HN 0.713 nan 8.290 nan 0.000 0.582 7 Y N 0.755 121.037 120.300 -0.029 0.000 2.242 7 Y HA -0.081 4.466 4.550 -0.004 0.000 0.291 7 Y C 2.495 178.267 175.900 -0.213 0.000 1.137 7 Y CA 0.723 58.654 58.100 -0.282 0.000 1.181 7 Y CB -0.757 37.265 38.460 -0.730 0.000 0.989 7 Y HN 0.618 nan 8.280 nan 0.000 0.527 8 Y N 0.124 120.515 120.300 0.151 0.000 2.145 8 Y HA -0.219 4.328 4.550 -0.004 0.000 0.286 8 Y C 2.329 178.290 175.900 0.103 0.000 1.145 8 Y CA 1.301 59.468 58.100 0.111 0.000 1.148 8 Y CB -0.848 37.686 38.460 0.124 0.000 0.981 8 Y HN 0.047 nan 8.280 nan 0.000 0.507 9 D N -0.381 120.181 120.400 0.270 0.000 2.123 9 D HA -0.169 4.469 4.640 -0.004 0.000 0.196 9 D C 2.405 178.791 176.300 0.142 0.000 0.992 9 D CA 1.346 55.451 54.000 0.175 0.000 0.833 9 D CB -0.470 40.414 40.800 0.141 0.000 0.954 9 D HN 0.133 nan 8.370 nan 0.000 0.455 10 V N 0.791 120.787 119.914 0.136 0.000 2.324 10 V HA -0.217 3.901 4.120 -0.004 0.000 0.250 10 V C 2.381 178.536 176.094 0.103 0.000 1.060 10 V CA 1.218 63.583 62.300 0.108 0.000 1.042 10 V CB -0.306 31.581 31.823 0.108 0.000 0.650 10 V HN 0.254 nan 8.190 nan 0.000 0.450 11 L N -0.098 121.196 121.223 0.119 0.000 2.558 11 L HA 0.273 4.611 4.340 -0.004 0.000 0.225 11 L C 1.624 178.575 176.870 0.135 0.000 1.128 11 L CA 0.751 55.669 54.840 0.131 0.000 0.868 11 L CB -0.495 41.655 42.059 0.152 0.000 1.006 11 L HN 0.558 nan 8.230 nan 0.000 0.454 12 G N 1.351 110.232 108.800 0.135 0.000 2.221 12 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.265 12 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.265 12 G C 0.097 175.066 174.900 0.115 0.000 1.041 12 G CA 0.372 45.542 45.100 0.117 0.000 0.807 12 G HN 0.290 nan 8.290 nan 0.000 0.502 13 V N -4.155 115.848 119.914 0.149 0.000 2.919 13 V HA 0.863 4.980 4.120 -0.004 0.000 0.316 13 V C 0.428 176.579 176.094 0.095 0.000 1.077 13 V CA -1.850 60.528 62.300 0.130 0.000 0.977 13 V CB 1.667 33.591 31.823 0.168 0.000 1.039 13 V HN 0.264 nan 8.190 nan 0.000 0.441 14 K N 2.485 122.890 120.400 0.007 0.000 2.202 14 K HA 0.360 4.678 4.320 -0.004 0.000 0.264 14 K C -1.900 174.490 176.600 -0.350 0.000 1.010 14 K CA -1.319 54.907 56.287 -0.102 0.000 0.940 14 K CB 0.942 33.398 32.500 -0.073 0.000 0.983 14 K HN 0.492 nan 8.250 nan 0.000 0.475 15 P HA -0.184 nan 4.420 nan 0.000 0.223 15 P C 0.116 177.051 177.300 -0.609 0.000 1.144 15 P CA 1.209 63.578 63.100 -1.218 0.000 0.783 15 P CB 0.066 31.378 31.700 -0.647 0.000 0.771 16 D N -1.130 119.099 120.400 -0.284 0.000 2.325 16 D HA 0.089 4.727 4.640 -0.004 0.000 0.234 16 D C 0.359 176.623 176.300 -0.059 0.000 1.122 16 D CA -0.408 53.518 54.000 -0.123 0.000 0.850 16 D CB -0.856 39.898 40.800 -0.075 0.000 0.921 16 D HN -0.015 nan 8.370 nan 0.000 0.513 17 A N 0.838 123.625 122.820 -0.056 0.000 2.540 17 A HA 0.377 4.695 4.320 -0.004 0.000 0.239 17 A C 0.959 178.577 177.584 0.057 0.000 1.061 17 A CA -0.033 52.024 52.037 0.034 0.000 0.758 17 A CB 0.052 19.115 19.000 0.106 0.000 0.991 17 A HN 0.417 nan 8.150 nan 0.000 0.502 18 S N 1.298 117.028 115.700 0.051 0.000 2.634 18 S HA 0.183 4.651 4.470 -0.004 0.000 0.261 18 S C 0.794 175.433 174.600 0.066 0.000 1.271 18 S CA 0.408 58.638 58.200 0.049 0.000 0.985 18 S CB 0.730 63.954 63.200 0.039 0.000 0.968 18 S HN 0.745 nan 8.310 nan 0.000 0.568 19 D N 0.887 121.319 120.400 0.055 0.000 2.104 19 D HA -0.170 4.468 4.640 -0.004 0.000 0.194 19 D C 1.604 177.961 176.300 0.095 0.000 0.994 19 D CA 1.753 55.792 54.000 0.065 0.000 0.830 19 D CB -0.314 40.512 40.800 0.044 0.000 0.959 19 D HN 0.520 nan 8.370 nan 0.000 0.452 20 N N 0.385 119.129 118.700 0.074 0.000 2.069 20 N HA -0.152 4.586 4.740 -0.004 0.000 0.191 20 N C 1.697 177.259 175.510 0.086 0.000 1.031 20 N CA 1.041 54.135 53.050 0.074 0.000 0.852 20 N CB -0.335 38.184 38.487 0.052 0.000 1.018 20 N HN 0.466 nan 8.380 nan 0.000 0.423 21 E N 0.420 120.670 120.200 0.083 0.000 2.106 21 E HA -0.056 4.292 4.350 -0.004 0.000 0.192 21 E C 2.077 178.754 176.600 0.129 0.000 0.984 21 E CA 0.466 56.920 56.400 0.089 0.000 0.806 21 E CB -0.082 29.662 29.700 0.074 0.000 0.750 21 E HN 0.291 nan 8.360 nan 0.000 0.458 22 L N 0.874 122.195 121.223 0.164 0.000 2.046 22 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 22 L C 2.367 179.423 176.870 0.310 0.000 1.077 22 L CA 1.321 56.313 54.840 0.255 0.000 0.747 22 L CB -0.315 41.893 42.059 0.248 0.000 0.896 22 L HN 0.048 nan 8.230 nan 0.000 0.432 23 K N 0.083 120.638 120.400 0.258 0.000 2.026 23 K HA -0.231 4.087 4.320 -0.004 0.000 0.208 23 K C 2.195 178.843 176.600 0.081 0.000 1.048 23 K CA 1.413 57.796 56.287 0.160 0.000 0.929 23 K CB -0.119 32.462 32.500 0.135 0.000 0.713 23 K HN 0.156 nan 8.250 nan 0.000 0.439 24 K N 0.799 121.248 120.400 0.083 0.000 2.057 24 K HA -0.134 4.184 4.320 -0.004 0.000 0.207 24 K C 2.126 178.754 176.600 0.047 0.000 1.049 24 K CA 1.294 57.611 56.287 0.051 0.000 0.931 24 K CB -0.100 32.431 32.500 0.052 0.000 0.714 24 K HN 0.129 nan 8.250 nan 0.000 0.440 25 A N 0.361 123.233 122.820 0.087 0.000 1.902 25 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 25 A C 2.069 179.699 177.584 0.077 0.000 1.181 25 A CA 1.428 53.521 52.037 0.094 0.000 0.623 25 A CB -0.881 18.201 19.000 0.137 0.000 0.818 25 A HN 0.583 nan 8.150 nan 0.000 0.443 26 Y N 0.469 120.733 120.300 -0.060 0.000 2.145 26 Y HA -0.200 4.349 4.550 -0.003 0.000 0.286 26 Y C 2.488 178.311 175.900 -0.128 0.000 1.145 26 Y CA 2.084 60.076 58.100 -0.181 0.000 1.148 26 Y CB -0.552 37.558 38.460 -0.583 0.000 0.981 26 Y HN 0.328 nan 8.280 nan 0.000 0.507 27 R N 0.563 120.904 120.500 -0.264 0.000 2.096 27 R HA -0.211 4.127 4.340 -0.004 0.000 0.240 27 R C 2.302 178.503 176.300 -0.164 0.000 1.139 27 R CA 2.315 58.271 56.100 -0.240 0.000 0.952 27 R CB -0.218 30.027 30.300 -0.091 0.000 0.854 27 R HN 0.310 nan 8.270 nan 0.000 0.436 28 K N -0.514 119.839 120.400 -0.077 0.000 2.057 28 K HA -0.136 4.182 4.320 -0.004 0.000 0.207 28 K C 2.217 178.823 176.600 0.011 0.000 1.049 28 K CA 1.723 57.999 56.287 -0.020 0.000 0.931 28 K CB -0.080 32.428 32.500 0.013 0.000 0.714 28 K HN 0.196 nan 8.250 nan 0.000 0.440 29 M N 0.326 119.930 119.600 0.006 0.000 2.067 29 M HA -0.101 4.377 4.480 -0.004 0.000 0.260 29 M C 2.492 178.889 176.300 0.163 0.000 1.069 29 M CA 1.542 56.913 55.300 0.119 0.000 1.117 29 M CB -1.224 31.417 32.600 0.068 0.000 1.334 29 M HN 0.153 nan 8.290 nan 0.000 0.407 30 A N 0.325 123.074 122.820 -0.118 0.000 1.948 30 A HA -0.154 4.163 4.320 -0.004 0.000 0.220 30 A C 2.350 179.995 177.584 0.102 0.000 1.177 30 A CA 1.429 53.450 52.037 -0.027 0.000 0.636 30 A CB -0.914 17.872 19.000 -0.356 0.000 0.815 30 A HN 0.470 nan 8.150 nan 0.000 0.449 31 L N -1.368 119.878 121.223 0.038 0.000 2.109 31 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 31 L C 2.539 179.466 176.870 0.095 0.000 1.086 31 L CA 1.534 56.411 54.840 0.061 0.000 0.760 31 L CB -0.453 41.621 42.059 0.025 0.000 0.910 31 L HN 0.393 nan 8.230 nan 0.000 0.437 32 K N -0.150 120.300 120.400 0.084 0.000 2.152 32 K HA -0.156 4.162 4.320 -0.004 0.000 0.206 32 K C 1.361 177.815 176.600 -0.243 0.000 1.048 32 K CA 1.349 57.600 56.287 -0.060 0.000 0.933 32 K CB -0.084 32.379 32.500 -0.061 0.000 0.721 32 K HN 0.112 nan 8.250 nan 0.000 0.447 33 F N 0.299 120.283 119.950 0.056 0.000 2.695 33 F HA 0.050 4.575 4.527 -0.003 0.000 0.301 33 F C 0.502 176.321 175.800 0.031 0.000 1.182 33 F CA -0.281 57.754 58.000 0.058 0.000 1.412 33 F CB -1.055 38.009 39.000 0.108 0.000 1.056 33 F HN 0.078 nan 8.300 nan 0.000 0.522 34 H N 2.500 121.574 119.070 0.007 0.000 3.192 34 H HA -0.049 4.505 4.556 -0.004 0.000 0.295 34 H C -1.644 173.654 175.328 -0.049 0.000 0.943 34 H CA -1.086 54.940 56.048 -0.036 0.000 1.416 34 H CB 0.811 30.543 29.762 -0.050 0.000 1.434 34 H HN -0.042 nan 8.280 nan 0.000 0.565 35 P HA -0.129 nan 4.420 nan 0.000 0.234 35 P C 0.324 177.706 177.300 0.136 0.000 1.162 35 P CA 1.197 64.361 63.100 0.107 0.000 0.759 35 P CB 0.257 31.973 31.700 0.027 0.000 0.813 36 D N -1.430 119.118 120.400 0.247 0.000 2.392 36 D HA -0.022 4.616 4.640 -0.004 0.000 0.206 36 D C 1.684 177.913 176.300 -0.117 0.000 1.046 36 D CA 0.632 54.633 54.000 0.002 0.000 0.865 36 D CB 0.278 40.955 40.800 -0.205 0.000 0.969 36 D HN -0.012 nan 8.370 nan 0.000 0.509 37 K N -0.504 119.826 120.400 -0.117 0.000 2.214 37 K HA 0.188 4.505 4.320 -0.004 0.000 0.201 37 K C 0.203 176.728 176.600 -0.124 0.000 1.049 37 K CA 0.304 56.508 56.287 -0.138 0.000 0.978 37 K CB 0.383 32.781 32.500 -0.170 0.000 0.842 37 K HN -0.034 nan 8.250 nan 0.000 0.474 38 N N 2.189 120.824 118.700 -0.108 0.000 2.841 38 N HA 0.157 4.895 4.740 -0.004 0.000 0.257 38 N C -2.215 173.302 175.510 0.012 0.000 1.396 38 N CA -1.066 51.925 53.050 -0.098 0.000 0.823 38 N CB 1.813 40.129 38.487 -0.286 0.000 1.162 38 N HN -0.093 nan 8.380 nan 0.000 0.503 39 P HA -0.111 nan 4.420 nan 0.000 0.215 39 P C 0.136 177.465 177.300 0.048 0.000 1.153 39 P CA 1.425 64.542 63.100 0.028 0.000 0.853 39 P CB 0.414 32.122 31.700 0.014 0.000 0.788 40 D N -0.709 119.727 120.400 0.060 0.000 2.460 40 D HA 0.123 4.761 4.640 -0.004 0.000 0.229 40 D C 1.452 177.830 176.300 0.130 0.000 1.170 40 D CA 0.151 54.196 54.000 0.075 0.000 0.827 40 D CB -0.326 40.509 40.800 0.057 0.000 0.973 40 D HN 0.229 nan 8.370 nan 0.000 0.496 41 G N 0.588 109.508 108.800 0.201 0.000 3.181 41 G HA2 0.184 4.142 3.960 -0.004 0.000 0.219 41 G HA3 0.184 4.142 3.960 -0.004 0.000 0.219 41 G C 1.504 176.553 174.900 0.249 0.000 1.182 41 G CA 0.303 45.634 45.100 0.384 0.000 0.791 41 G HN 0.242 nan 8.290 nan 0.000 0.537 42 A N 1.072 123.977 122.820 0.142 0.000 1.851 42 A HA -0.097 4.221 4.320 -0.004 0.000 0.216 42 A C 2.131 179.792 177.584 0.128 0.000 1.195 42 A CA 1.676 53.778 52.037 0.108 0.000 0.622 42 A CB -0.346 18.692 19.000 0.064 0.000 0.831 42 A HN 0.343 nan 8.150 nan 0.000 0.444 43 E N -0.991 119.262 120.200 0.087 0.000 2.058 43 E HA -0.284 4.064 4.350 -0.004 0.000 0.194 43 E C 2.261 178.868 176.600 0.011 0.000 0.997 43 E CA 1.797 58.230 56.400 0.056 0.000 0.801 43 E CB -0.202 29.528 29.700 0.051 0.000 0.746 43 E HN 0.720 nan 8.360 nan 0.000 0.450 44 Q N 0.381 120.171 119.800 -0.016 0.000 2.084 44 Q HA -0.172 4.166 4.340 -0.004 0.000 0.202 44 Q C 1.905 177.710 176.000 -0.325 0.000 0.978 44 Q CA 1.365 57.074 55.803 -0.156 0.000 0.844 44 Q CB -0.581 28.071 28.738 -0.144 0.000 0.898 44 Q HN 0.281 nan 8.270 nan 0.000 0.426 45 F N 1.482 121.149 119.950 -0.471 0.000 2.161 45 F HA -0.184 4.341 4.527 -0.003 0.000 0.300 45 F C 1.936 177.638 175.800 -0.164 0.000 1.089 45 F CA 2.098 59.871 58.000 -0.379 0.000 1.282 45 F CB -0.273 38.597 39.000 -0.216 0.000 1.010 45 F HN 0.243 nan 8.300 nan 0.000 0.485 46 K N -0.308 120.042 120.400 -0.083 0.000 2.097 46 K HA -0.225 4.093 4.320 -0.004 0.000 0.205 46 K C 2.002 178.491 176.600 -0.186 0.000 1.050 46 K CA 1.558 57.764 56.287 -0.135 0.000 0.938 46 K CB -0.548 31.953 32.500 0.002 0.000 0.718 46 K HN 0.227 nan 8.250 nan 0.000 0.442 47 Q N 1.095 120.811 119.800 -0.139 0.000 2.124 47 Q HA 0.026 4.364 4.340 -0.004 0.000 0.202 47 Q C 1.953 177.858 176.000 -0.158 0.000 0.977 47 Q CA 1.579 57.321 55.803 -0.102 0.000 0.850 47 Q CB -0.138 28.575 28.738 -0.042 0.000 0.901 47 Q HN 0.465 nan 8.270 nan 0.000 0.429 48 I N -0.746 119.692 120.570 -0.221 0.000 2.252 48 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 48 I C 2.057 178.066 176.117 -0.180 0.000 1.102 48 I CA 0.938 62.132 61.300 -0.176 0.000 1.385 48 I CB -0.175 37.694 38.000 -0.219 0.000 1.064 48 I HN 0.065 nan 8.210 nan 0.000 0.414 49 S N 0.033 115.524 115.700 -0.348 0.000 2.368 49 S HA -0.273 4.195 4.470 -0.004 0.000 0.225 49 S C 1.932 176.345 174.600 -0.312 0.000 1.030 49 S CA 1.502 59.487 58.200 -0.359 0.000 0.999 49 S CB -0.308 62.588 63.200 -0.506 0.000 0.844 49 S HN 0.489 nan 8.310 nan 0.000 0.459 50 Q N 1.203 120.821 119.800 -0.303 0.000 2.061 50 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 50 Q C 2.187 177.811 176.000 -0.627 0.000 0.984 50 Q CA 1.629 57.217 55.803 -0.359 0.000 0.846 50 Q CB -0.429 28.157 28.738 -0.253 0.000 0.902 50 Q HN 0.509 nan 8.270 nan 0.000 0.421 51 A N 0.000 122.429 122.820 -0.651 0.000 1.883 51 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 51 A C 1.960 179.173 177.584 -0.617 0.000 1.186 51 A CA 1.533 53.031 52.037 -0.897 0.000 0.624 51 A CB -1.171 17.614 19.000 -0.358 0.000 0.822 51 A HN 0.719 nan 8.150 nan 0.000 0.444 52 Y N 0.549 120.553 120.300 -0.494 0.000 2.200 52 Y HA -0.177 4.371 4.550 -0.002 0.000 0.290 52 Y C 2.379 178.008 175.900 -0.453 0.000 1.137 52 Y CA 2.123 59.945 58.100 -0.463 0.000 1.163 52 Y CB -0.321 37.721 38.460 -0.695 0.000 0.988 52 Y HN 0.549 nan 8.280 nan 0.000 0.518 53 E N -0.469 119.444 120.200 -0.479 0.000 2.085 53 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 53 E C 2.044 178.374 176.600 -0.451 0.000 0.994 53 E CA 1.954 58.095 56.400 -0.432 0.000 0.801 53 E CB -0.271 29.255 29.700 -0.290 0.000 0.743 53 E HN 0.367 nan 8.360 nan 0.000 0.453 54 V N 1.432 121.039 119.914 -0.511 0.000 2.237 54 V HA -0.272 3.846 4.120 -0.004 0.000 0.245 54 V C 2.548 178.390 176.094 -0.419 0.000 1.046 54 V CA 1.782 63.818 62.300 -0.441 0.000 1.007 54 V CB -0.492 31.012 31.823 -0.530 0.000 0.638 54 V HN 0.351 nan 8.190 nan 0.000 0.445 55 L N 0.841 121.751 121.223 -0.522 0.000 2.217 55 L HA -0.087 4.251 4.340 -0.004 0.000 0.211 55 L C 2.498 179.154 176.870 -0.356 0.000 1.107 55 L CA 1.557 56.154 54.840 -0.405 0.000 0.783 55 L CB -0.601 41.220 42.059 -0.396 0.000 0.919 55 L HN 0.548 nan 8.230 nan 0.000 0.442 56 S N -2.352 113.001 115.700 -0.579 0.000 2.527 56 S HA -0.064 4.404 4.470 -0.004 0.000 0.222 56 S C 0.745 175.146 174.600 -0.331 0.000 0.985 56 S CA -0.161 57.697 58.200 -0.570 0.000 0.921 56 S CB -0.227 62.269 63.200 -1.172 0.000 0.772 56 S HN 0.331 nan 8.310 nan 0.000 0.529 57 D N 1.128 121.358 120.400 -0.283 0.000 2.274 57 D HA 0.210 4.848 4.640 -0.004 0.000 0.239 57 D C 0.258 176.491 176.300 -0.112 0.000 1.104 57 D CA -0.131 53.766 54.000 -0.172 0.000 0.840 57 D CB 1.568 42.271 40.800 -0.162 0.000 1.100 57 D HN 0.044 nan 8.370 nan 0.000 0.477 58 E N 2.851 123.006 120.200 -0.074 0.000 2.085 58 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 58 E C 1.506 178.094 176.600 -0.020 0.000 0.994 58 E CA 1.255 57.633 56.400 -0.037 0.000 0.801 58 E CB 0.119 29.804 29.700 -0.025 0.000 0.743 58 E HN 0.372 nan 8.360 nan 0.000 0.453 59 K N 0.846 121.230 120.400 -0.026 0.000 2.062 59 K HA 0.009 4.327 4.320 -0.004 0.000 0.205 59 K C 1.943 178.541 176.600 -0.004 0.000 1.051 59 K CA 1.035 57.315 56.287 -0.012 0.000 0.941 59 K CB -0.168 32.323 32.500 -0.015 0.000 0.719 59 K HN 0.114 nan 8.250 nan 0.000 0.440 60 K N 0.423 120.808 120.400 -0.024 0.000 2.097 60 K HA -0.068 4.250 4.320 -0.004 0.000 0.205 60 K C 2.260 178.876 176.600 0.027 0.000 1.050 60 K CA 0.883 57.163 56.287 -0.010 0.000 0.938 60 K CB -0.029 32.435 32.500 -0.060 0.000 0.718 60 K HN 0.040 nan 8.250 nan 0.000 0.442 61 R N 1.497 121.995 120.500 -0.003 0.000 2.092 61 R HA -0.129 4.209 4.340 -0.004 0.000 0.231 61 R C 2.066 178.442 176.300 0.127 0.000 1.119 61 R CA 1.363 57.491 56.100 0.048 0.000 0.970 61 R CB 0.056 30.360 30.300 0.007 0.000 0.864 61 R HN 0.240 nan 8.270 nan 0.000 0.440 62 Q N 0.199 120.044 119.800 0.076 0.000 2.096 62 Q HA -0.169 4.169 4.340 -0.004 0.000 0.204 62 Q C 2.161 178.206 176.000 0.076 0.000 0.982 62 Q CA 1.816 57.662 55.803 0.072 0.000 0.850 62 Q CB -0.086 28.676 28.738 0.039 0.000 0.901 62 Q HN 0.425 nan 8.270 nan 0.000 0.422 63 I N -0.554 120.061 120.570 0.075 0.000 2.179 63 I HA -0.302 3.866 4.170 -0.004 0.000 0.242 63 I C 2.195 178.365 176.117 0.089 0.000 1.088 63 I CA 1.204 62.544 61.300 0.066 0.000 1.357 63 I CB -0.347 37.688 38.000 0.058 0.000 1.051 63 I HN 0.219 nan 8.210 nan 0.000 0.409 64 Y N 2.006 122.312 120.300 0.010 0.000 2.128 64 Y HA -0.337 4.211 4.550 -0.002 0.000 0.284 64 Y C 2.239 178.157 175.900 0.029 0.000 1.154 64 Y CA 1.962 60.067 58.100 0.007 0.000 1.149 64 Y CB -0.288 38.177 38.460 0.008 0.000 0.976 64 Y HN 0.207 nan 8.280 nan 0.000 0.505 65 D N -0.503 119.993 120.400 0.159 0.000 2.144 65 D HA -0.170 4.468 4.640 -0.004 0.000 0.200 65 D C 2.059 178.356 176.300 -0.004 0.000 0.978 65 D CA 1.318 55.378 54.000 0.101 0.000 0.833 65 D CB -0.389 40.514 40.800 0.172 0.000 0.961 65 D HN 0.368 nan 8.370 nan 0.000 0.470 66 Q N 0.884 120.685 119.800 0.001 0.000 2.084 66 Q HA -0.054 4.283 4.340 -0.004 0.000 0.202 66 Q C 2.099 178.064 176.000 -0.058 0.000 0.978 66 Q CA 1.960 57.752 55.803 -0.018 0.000 0.844 66 Q CB -0.950 27.786 28.738 -0.004 0.000 0.898 66 Q HN 0.266 nan 8.270 nan 0.000 0.426 67 G N -0.522 108.218 108.800 -0.099 0.000 2.516 67 G HA2 -0.048 3.909 3.960 -0.004 0.000 0.221 67 G HA3 -0.048 3.909 3.960 -0.004 0.000 0.221 67 G C 0.633 175.433 174.900 -0.166 0.000 1.107 67 G CA 0.748 45.761 45.100 -0.145 0.000 0.747 67 G HN 0.518 nan 8.290 nan 0.000 0.567 68 G N 0.000 108.703 108.800 -0.162 0.000 5.446 68 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 68 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 68 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 68 G HN 0.000 nan 8.290 nan 0.000 0.925