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 3mxg_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.528 177.584 -0.093 0.000 0.000 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.000 1 A CB 0.000 18.971 19.000 -0.049 0.000 0.000 2 D N 1.262 121.602 120.400 -0.100 0.000 2.312 2 D HA 0.427 5.067 4.640 -0.000 0.000 0.252 2 D C 0.867 177.074 176.300 -0.155 0.000 1.150 2 D CA -0.245 53.671 54.000 -0.140 0.000 0.870 2 D CB 1.251 41.978 40.800 -0.121 0.000 1.153 2 D HN 0.482 nan 8.370 nan 0.000 0.457 3 c N 1.750 120.203 118.600 -0.245 0.000 2.527 3 c HA 0.567 5.137 4.570 -0.000 0.000 0.280 3 c C 0.937 174.912 174.090 -0.191 0.000 1.353 3 c CA 0.108 56.288 56.329 -0.247 0.000 1.749 3 c CB -0.496 41.727 42.510 -0.478 0.000 2.088 3 c HN 0.738 nan 8.230 nan 0.000 0.508 4 A N 0.045 122.716 122.820 -0.247 0.000 2.594 4 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 4 A C -1.108 176.367 177.584 -0.182 0.000 1.056 4 A CA -0.388 51.554 52.037 -0.159 0.000 0.693 4 A CB 0.816 19.758 19.000 -0.096 0.000 1.278 4 A HN 0.202 nan 8.150 nan 0.000 0.408 5 K N 1.751 122.077 120.400 -0.125 0.000 2.705 5 K HA 0.566 4.886 4.320 -0.000 0.000 0.238 5 K C -0.139 176.408 176.600 -0.088 0.000 0.996 5 K CA 0.326 56.539 56.287 -0.122 0.000 1.007 5 K CB 1.012 33.449 32.500 -0.105 0.000 1.206 5 K HN 1.659 nan 8.250 nan 0.000 0.488 6 G N 2.111 110.857 108.800 -0.090 0.000 2.578 6 G HA2 0.246 4.206 3.960 -0.000 0.000 0.302 6 G HA3 0.246 4.206 3.960 -0.000 0.000 0.302 6 G C -1.472 173.395 174.900 -0.055 0.000 1.243 6 G CA -0.802 44.262 45.100 -0.060 0.000 0.843 6 G HN 0.279 nan 8.290 nan 0.000 0.486 7 K N 0.041 120.422 120.400 -0.031 0.000 2.185 7 K HA 0.423 4.743 4.320 -0.000 0.000 0.271 7 K C -0.292 176.295 176.600 -0.021 0.000 1.013 7 K CA -0.366 55.913 56.287 -0.014 0.000 0.943 7 K CB 1.923 34.427 32.500 0.006 0.000 0.998 7 K HN 0.291 nan 8.250 nan 0.000 0.468 8 I N 3.170 123.738 120.570 -0.004 0.000 2.581 8 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 8 I C 1.434 177.549 176.117 -0.004 0.000 1.129 8 I CA 0.349 61.641 61.300 -0.012 0.000 1.397 8 I CB 0.340 38.366 38.000 0.043 0.000 1.399 8 I HN 0.651 nan 8.210 nan 0.000 0.537 9 E N 5.679 125.841 120.200 -0.062 0.000 2.006 9 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 9 E C -0.182 176.480 176.600 0.104 0.000 0.993 9 E CA 1.334 57.731 56.400 -0.005 0.000 0.808 9 E CB 0.121 29.792 29.700 -0.048 0.000 0.764 9 E HN 0.600 nan 8.360 nan 0.000 0.449 10 F N -0.964 119.007 119.950 0.035 0.000 2.643 10 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 10 F C -0.820 174.995 175.800 0.025 0.000 1.096 10 F CA -1.504 56.515 58.000 0.032 0.000 0.953 10 F CB 1.154 40.162 39.000 0.014 0.000 1.345 10 F HN -0.157 nan 8.300 nan 0.000 0.468 11 S N 0.810 116.748 115.700 0.397 0.000 2.638 11 S HA 0.772 5.242 4.470 -0.000 0.000 0.302 11 S C -1.369 173.307 174.600 0.127 0.000 1.096 11 S CA -0.929 57.370 58.200 0.164 0.000 0.953 11 S CB 2.174 65.439 63.200 0.108 0.000 1.107 11 S HN 0.986 nan 8.310 nan 0.000 0.503 12 K N 0.787 121.031 120.400 -0.261 0.000 2.581 12 K HA 0.279 4.598 4.320 -0.000 0.000 0.249 12 K C -2.162 174.235 176.600 -0.340 0.000 0.966 12 K CA -0.557 55.634 56.287 -0.161 0.000 0.811 12 K CB 1.521 34.030 32.500 0.015 0.000 1.223 12 K HN 0.773 nan 8.250 nan 0.000 0.438 13 Y N 4.143 124.353 120.300 -0.151 0.000 2.359 13 Y HA 0.236 4.786 4.550 0.000 0.000 0.334 13 Y C -0.240 175.691 175.900 0.051 0.000 1.058 13 Y CA 0.087 58.241 58.100 0.090 0.000 1.244 13 Y CB 0.640 39.250 38.460 0.250 0.000 1.187 13 Y HN 0.540 nan 8.280 nan 0.000 0.510 14 N N 4.324 122.852 118.700 -0.287 0.000 2.508 14 N HA 0.019 4.759 4.740 -0.000 0.000 0.285 14 N C 0.914 176.343 175.510 -0.135 0.000 1.144 14 N CA -0.235 52.713 53.050 -0.170 0.000 0.978 14 N CB 1.530 39.912 38.487 -0.176 0.000 1.180 14 N HN 0.813 nan 8.380 nan 0.000 0.484 15 E N 1.177 121.345 120.200 -0.053 0.000 2.108 15 E HA -0.249 4.101 4.350 -0.000 0.000 0.203 15 E C 0.233 176.803 176.600 -0.051 0.000 1.022 15 E CA 1.936 58.322 56.400 -0.023 0.000 0.823 15 E CB -0.121 29.559 29.700 -0.032 0.000 0.744 15 E HN 0.668 nan 8.360 nan 0.000 0.456 16 D N -1.130 119.205 120.400 -0.108 0.000 2.324 16 D HA -0.008 4.632 4.640 -0.000 0.000 0.235 16 D C -0.016 176.213 176.300 -0.118 0.000 1.095 16 D CA 0.710 54.643 54.000 -0.112 0.000 0.871 16 D CB -0.120 40.588 40.800 -0.153 0.000 0.906 16 D HN 0.181 nan 8.370 nan 0.000 0.522 17 D N -1.093 119.197 120.400 -0.183 0.000 2.946 17 D HA -0.170 4.469 4.640 -0.000 0.000 0.202 17 D C -0.104 176.062 176.300 -0.223 0.000 1.068 17 D CA 1.559 55.410 54.000 -0.249 0.000 1.011 17 D CB -1.595 39.187 40.800 -0.030 0.000 1.105 17 D HN 0.572 nan 8.370 nan 0.000 0.425 18 T N -2.491 111.961 114.554 -0.171 0.000 2.816 18 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 18 T C 0.022 174.740 174.700 0.031 0.000 0.993 18 T CA -0.681 61.416 62.100 -0.006 0.000 0.994 18 T CB 1.436 70.297 68.868 -0.011 0.000 1.025 18 T HN 0.082 nan 8.240 nan 0.000 0.529 19 F N 0.251 120.231 119.950 0.050 0.000 2.520 19 F HA 0.540 5.067 4.527 -0.000 0.000 0.322 19 F C -0.320 175.628 175.800 0.246 0.000 1.103 19 F CA -0.516 57.552 58.000 0.114 0.000 0.926 19 F CB 2.265 41.356 39.000 0.153 0.000 1.154 19 F HN 0.702 nan 8.300 nan 0.000 0.453 20 T N 5.593 120.044 114.554 -0.171 0.000 2.786 20 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 20 T C -0.961 173.717 174.700 -0.037 0.000 0.992 20 T CA -0.578 61.556 62.100 0.057 0.000 0.954 20 T CB 1.093 70.016 68.868 0.092 0.000 0.934 20 T HN 0.511 nan 8.240 nan 0.000 0.440 21 V N 1.391 121.386 119.914 0.134 0.000 2.628 21 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 21 V C -0.394 175.621 176.094 -0.133 0.000 1.045 21 V CA -1.133 61.173 62.300 0.010 0.000 0.905 21 V CB 1.750 33.652 31.823 0.133 0.000 0.997 21 V HN 0.760 nan 8.190 nan 0.000 0.436 22 K N 3.237 123.385 120.400 -0.420 0.000 2.293 22 K HA 0.747 5.067 4.320 -0.000 0.000 0.267 22 K C -1.420 175.034 176.600 -0.244 0.000 1.010 22 K CA -0.509 55.519 56.287 -0.432 0.000 0.875 22 K CB 1.616 33.603 32.500 -0.855 0.000 1.106 22 K HN 0.787 nan 8.250 nan 0.000 0.450 23 V N 3.078 122.929 119.914 -0.106 0.000 2.656 23 V HA 0.207 4.326 4.120 -0.000 0.000 0.307 23 V C -0.284 175.788 176.094 -0.037 0.000 1.051 23 V CA -0.960 61.297 62.300 -0.072 0.000 0.893 23 V CB 1.662 33.435 31.823 -0.084 0.000 0.999 23 V HN 0.938 nan 8.190 nan 0.000 0.426 24 D N 3.408 123.782 120.400 -0.043 0.000 2.735 24 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 24 D C 1.361 177.646 176.300 -0.025 0.000 1.175 24 D CA 1.851 55.833 54.000 -0.029 0.000 0.683 24 D CB -0.929 39.855 40.800 -0.027 0.000 1.008 24 D HN 1.592 nan 8.370 nan 0.000 0.416 25 G N 0.080 108.857 108.800 -0.038 0.000 2.196 25 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.268 25 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.268 25 G C 0.330 175.191 174.900 -0.065 0.000 0.975 25 G CA 1.187 46.264 45.100 -0.039 0.000 0.648 25 G HN 0.570 nan 8.290 nan 0.000 0.538 26 K N -0.007 120.343 120.400 -0.084 0.000 2.375 26 K HA 0.617 4.937 4.320 -0.000 0.000 0.249 26 K C -0.613 175.810 176.600 -0.295 0.000 0.942 26 K CA -0.777 55.409 56.287 -0.168 0.000 0.806 26 K CB 2.180 34.620 32.500 -0.100 0.000 1.227 26 K HN 0.191 nan 8.250 nan 0.000 0.430 27 E N 1.592 121.498 120.200 -0.492 0.000 2.166 27 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 27 E C -1.328 174.880 176.600 -0.653 0.000 0.941 27 E CA -0.599 55.562 56.400 -0.399 0.000 0.784 27 E CB 1.146 30.739 29.700 -0.178 0.000 1.115 27 E HN 0.362 nan 8.360 nan 0.000 0.399 28 Y N 1.562 121.881 120.300 0.033 0.000 2.581 28 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 28 Y C -0.641 175.498 175.900 0.398 0.000 1.036 28 Y CA -1.058 57.110 58.100 0.113 0.000 1.042 28 Y CB 1.469 39.839 38.460 -0.151 0.000 1.289 28 Y HN 0.473 nan 8.280 nan 0.000 0.471 29 W N 0.421 122.046 121.300 0.542 0.000 3.022 29 W HA 0.699 5.359 4.660 -0.000 0.000 0.335 29 W C -1.740 174.801 176.519 0.035 0.000 1.133 29 W CA -1.062 56.473 57.345 0.317 0.000 1.219 29 W CB 1.554 31.098 29.460 0.140 0.000 1.409 29 W HN 0.580 nan 8.180 nan 0.000 0.507 30 T N 0.490 115.055 114.554 0.019 0.000 2.863 30 T HA 0.320 4.670 4.350 -0.000 0.000 0.285 30 T C 0.764 175.531 174.700 0.113 0.000 1.009 30 T CA -0.117 61.768 62.100 -0.358 0.000 0.989 30 T CB 1.503 69.903 68.868 -0.779 0.000 1.004 30 T HN 0.485 nan 8.240 nan 0.000 0.455 31 S N 3.481 119.250 115.700 0.114 0.000 2.577 31 S HA 0.217 4.687 4.470 -0.000 0.000 0.219 31 S C 0.572 175.236 174.600 0.108 0.000 0.962 31 S CA -0.587 57.722 58.200 0.183 0.000 0.921 31 S CB -0.071 63.269 63.200 0.233 0.000 0.789 31 S HN 0.659 nan 8.310 nan 0.000 0.497 32 R N 2.632 123.114 120.500 -0.030 0.000 2.429 32 R HA 0.089 4.429 4.340 -0.000 0.000 0.302 32 R C 0.990 177.185 176.300 -0.175 0.000 1.268 32 R CA -0.257 55.747 56.100 -0.160 0.000 1.090 32 R CB -0.257 29.897 30.300 -0.243 0.000 1.102 32 R HN 0.686 nan 8.270 nan 0.000 0.522 33 W N 2.389 123.690 121.300 0.001 0.000 2.387 33 W HA -0.190 4.470 4.660 -0.000 0.000 0.272 33 W C 0.582 177.084 176.519 -0.029 0.000 1.224 33 W CA 0.206 57.556 57.345 0.008 0.000 1.210 33 W CB -0.644 28.840 29.460 0.041 0.000 1.125 33 W HN 0.350 nan 8.180 nan 0.000 0.572 34 N N 1.545 119.718 118.700 -0.878 0.000 2.309 34 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 34 N C 1.808 177.107 175.510 -0.352 0.000 1.018 34 N CA 1.272 53.809 53.050 -0.854 0.000 0.876 34 N CB -0.603 37.279 38.487 -1.010 0.000 0.972 34 N HN 0.257 nan 8.380 nan 0.000 0.434 35 L N 0.302 121.372 121.223 -0.255 0.000 2.313 35 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 35 L C 2.187 178.969 176.870 -0.148 0.000 1.119 35 L CA 0.372 55.141 54.840 -0.118 0.000 0.809 35 L CB -0.193 41.842 42.059 -0.039 0.000 0.933 35 L HN 0.196 nan 8.230 nan 0.000 0.449 36 Q N 0.437 120.076 119.800 -0.269 0.000 1.998 36 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 36 Q C -0.550 175.242 176.000 -0.346 0.000 1.002 36 Q CA 2.139 57.581 55.803 -0.600 0.000 0.858 36 Q CB -1.216 27.211 28.738 -0.520 0.000 0.932 36 Q HN 0.411 nan 8.270 nan 0.000 0.416 37 P HA -0.153 nan 4.420 nan 0.000 0.218 37 P C 1.243 178.509 177.300 -0.057 0.000 1.149 37 P CA 1.253 64.311 63.100 -0.070 0.000 0.817 37 P CB -0.116 31.563 31.700 -0.035 0.000 0.785 38 L N -1.270 119.901 121.223 -0.088 0.000 2.046 38 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 38 L C 2.803 179.721 176.870 0.079 0.000 1.077 38 L CA 1.310 56.078 54.840 -0.121 0.000 0.747 38 L CB -1.114 40.795 42.059 -0.251 0.000 0.896 38 L HN -0.078 nan 8.230 nan 0.000 0.432 39 L N -0.717 120.611 121.223 0.175 0.000 2.023 39 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 39 L C 2.580 179.615 176.870 0.274 0.000 1.073 39 L CA 0.692 55.728 54.840 0.327 0.000 0.745 39 L CB -0.506 41.776 42.059 0.372 0.000 0.900 39 L HN 0.175 nan 8.230 nan 0.000 0.435 40 L N -0.389 120.958 121.223 0.206 0.000 2.043 40 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 40 L C 2.621 179.583 176.870 0.153 0.000 1.075 40 L CA 1.784 56.755 54.840 0.218 0.000 0.752 40 L CB -0.444 41.728 42.059 0.188 0.000 0.891 40 L HN 0.124 nan 8.230 nan 0.000 0.432 41 S N -0.778 114.984 115.700 0.103 0.000 2.382 41 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 41 S C 2.049 176.714 174.600 0.107 0.000 1.027 41 S CA 0.974 59.218 58.200 0.073 0.000 0.991 41 S CB -0.498 62.709 63.200 0.011 0.000 0.823 41 S HN 0.676 nan 8.310 nan 0.000 0.469 42 A N 1.608 124.533 122.820 0.175 0.000 1.841 42 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 42 A C 2.100 179.778 177.584 0.157 0.000 1.199 42 A CA 1.976 54.148 52.037 0.225 0.000 0.621 42 A CB -1.106 18.129 19.000 0.393 0.000 0.835 42 A HN 0.575 nan 8.150 nan 0.000 0.445 43 Q N -0.600 119.299 119.800 0.165 0.000 2.118 43 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 43 Q C 1.971 178.037 176.000 0.111 0.000 0.998 43 Q CA 2.025 57.908 55.803 0.134 0.000 0.872 43 Q CB -0.271 28.565 28.738 0.164 0.000 0.925 43 Q HN 0.653 nan 8.270 nan 0.000 0.414 44 L N 0.080 121.369 121.223 0.110 0.000 2.291 44 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 44 L C 1.975 178.885 176.870 0.068 0.000 1.120 44 L CA 1.575 56.467 54.840 0.087 0.000 0.799 44 L CB -0.085 42.024 42.059 0.082 0.000 0.925 44 L HN 0.517 nan 8.230 nan 0.000 0.446 45 T N -5.287 109.308 114.554 0.068 0.000 3.044 45 T HA 0.234 4.584 4.350 -0.000 0.000 0.260 45 T C 1.168 175.900 174.700 0.054 0.000 1.019 45 T CA 0.354 62.486 62.100 0.054 0.000 0.921 45 T CB 0.745 69.642 68.868 0.048 0.000 1.053 45 T HN 0.315 nan 8.240 nan 0.000 0.533 46 G N 2.132 110.970 108.800 0.063 0.000 2.256 46 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.272 46 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.272 46 G C -0.053 174.880 174.900 0.054 0.000 1.076 46 G CA 0.155 45.288 45.100 0.055 0.000 0.882 46 G HN 0.575 nan 8.290 nan 0.000 0.497 47 M N 0.016 119.662 119.600 0.077 0.000 2.198 47 M HA 0.325 4.805 4.480 -0.000 0.000 0.315 47 M C 0.895 177.224 176.300 0.049 0.000 1.134 47 M CA 0.616 55.966 55.300 0.084 0.000 1.171 47 M CB 0.510 33.207 32.600 0.161 0.000 1.413 47 M HN 0.173 nan 8.290 nan 0.000 0.467 48 T N 1.934 116.503 114.554 0.026 0.000 2.795 48 T HA 0.538 4.887 4.350 -0.000 0.000 0.282 48 T C -0.733 173.918 174.700 -0.083 0.000 0.980 48 T CA -0.767 61.319 62.100 -0.024 0.000 1.012 48 T CB 0.822 69.675 68.868 -0.024 0.000 0.936 48 T HN 0.522 nan 8.240 nan 0.000 0.457 49 V N 1.142 120.964 119.914 -0.152 0.000 2.680 49 V HA 0.822 4.942 4.120 -0.000 0.000 0.309 49 V C -0.316 175.603 176.094 -0.291 0.000 1.052 49 V CA -0.743 61.375 62.300 -0.304 0.000 0.908 49 V CB 1.996 33.569 31.823 -0.417 0.000 1.001 49 V HN 0.779 nan 8.190 nan 0.000 0.431 50 T N 6.471 120.827 114.554 -0.329 0.000 2.772 50 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 50 T C -0.211 174.263 174.700 -0.377 0.000 0.994 50 T CA -0.203 61.722 62.100 -0.291 0.000 0.951 50 T CB 0.726 69.469 68.868 -0.209 0.000 0.933 50 T HN 0.594 nan 8.240 nan 0.000 0.447 51 I N 4.307 124.589 120.570 -0.481 0.000 2.312 51 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 51 I C 0.565 176.377 176.117 -0.508 0.000 1.031 51 I CA -0.502 60.385 61.300 -0.687 0.000 1.293 51 I CB 0.475 37.794 38.000 -1.136 0.000 1.403 51 I HN 0.469 nan 8.210 nan 0.000 0.484 52 K N 4.485 124.684 120.400 -0.335 0.000 2.164 52 K HA 0.709 5.028 4.320 -0.000 0.000 0.258 52 K C -0.335 176.168 176.600 -0.163 0.000 0.951 52 K CA -0.635 55.525 56.287 -0.212 0.000 0.844 52 K CB 2.412 34.837 32.500 -0.125 0.000 1.099 52 K HN 0.560 nan 8.250 nan 0.000 0.435 53 S N 0.285 115.901 115.700 -0.141 0.000 2.622 53 S HA 0.092 4.562 4.470 -0.000 0.000 0.275 53 S C 0.361 174.921 174.600 -0.068 0.000 1.112 53 S CA -0.632 57.511 58.200 -0.095 0.000 0.837 53 S CB 1.436 64.558 63.200 -0.131 0.000 1.082 53 S HN 0.544 nan 8.310 nan 0.000 0.456 54 S N 1.015 116.691 115.700 -0.041 0.000 2.370 54 S HA 0.012 4.482 4.470 -0.000 0.000 0.226 54 S C 0.887 175.479 174.600 -0.013 0.000 1.033 54 S CA 1.825 60.010 58.200 -0.025 0.000 1.011 54 S CB -0.269 62.922 63.200 -0.015 0.000 0.852 54 S HN 1.015 nan 8.310 nan 0.000 0.457 55 T N -1.416 113.137 114.554 -0.001 0.000 2.833 55 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 55 T C -0.082 174.656 174.700 0.063 0.000 1.015 55 T CA -0.706 61.410 62.100 0.027 0.000 0.963 55 T CB 1.032 69.923 68.868 0.039 0.000 0.955 55 T HN 0.087 nan 8.240 nan 0.000 0.449 56 c N 3.158 121.795 118.600 0.061 0.000 2.480 56 c HA 0.261 4.831 4.570 -0.000 0.000 0.317 56 c C 0.728 174.925 174.090 0.179 0.000 1.300 56 c CA -0.463 55.935 56.329 0.114 0.000 1.706 56 c CB -2.227 40.299 42.510 0.027 0.000 1.840 56 c HN 0.836 nan 8.230 nan 0.000 0.596 57 E N 1.123 121.400 120.200 0.128 0.000 2.259 57 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 57 E C 0.283 176.849 176.600 -0.057 0.000 1.027 57 E CA 0.165 56.592 56.400 0.044 0.000 0.838 57 E CB 0.663 30.381 29.700 0.031 0.000 1.066 57 E HN 0.232 nan 8.360 nan 0.000 0.401 58 S N 2.690 118.277 115.700 -0.188 0.000 2.525 58 S HA 0.334 4.804 4.470 -0.000 0.000 0.285 58 S C 1.123 175.567 174.600 -0.260 0.000 1.283 58 S CA 0.738 58.675 58.200 -0.439 0.000 1.072 58 S CB -0.257 62.762 63.200 -0.303 0.000 0.867 58 S HN 0.861 nan 8.310 nan 0.000 0.492 59 G N 3.459 112.088 108.800 -0.285 0.000 2.179 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 59 G C 0.210 175.243 174.900 0.222 0.000 0.990 59 G CA 0.089 45.210 45.100 0.035 0.000 0.646 59 G HN 0.908 nan 8.290 nan 0.000 0.517 60 S N 0.202 115.939 115.700 0.062 0.000 2.603 60 S HA 0.610 5.080 4.470 -0.000 0.000 0.268 60 S C 1.040 175.504 174.600 -0.226 0.000 1.317 60 S CA 0.181 58.444 58.200 0.105 0.000 1.012 60 S CB 1.356 64.649 63.200 0.156 0.000 0.926 60 S HN 1.222 nan 8.310 nan 0.000 0.539 61 G N 0.228 108.694 108.800 -0.556 0.000 2.537 61 G HA2 0.624 4.584 3.960 -0.000 0.000 0.273 61 G HA3 0.624 4.584 3.960 -0.000 0.000 0.273 61 G C -0.830 173.832 174.900 -0.397 0.000 1.189 61 G CA -0.481 43.846 45.100 -1.289 0.000 0.881 61 G HN 0.607 nan 8.290 nan 0.000 0.535 62 F N -2.706 116.894 119.950 -0.584 0.000 2.773 62 F HA 0.709 5.236 4.527 -0.000 0.000 0.314 62 F C -0.158 175.511 175.800 -0.219 0.000 1.160 62 F CA -1.050 56.761 58.000 -0.315 0.000 0.920 62 F CB 1.600 40.432 39.000 -0.280 0.000 1.323 62 F HN 0.862 nan 8.300 nan 0.000 0.457 63 A N 0.818 123.535 122.820 -0.172 0.000 2.474 63 A HA 0.436 4.755 4.320 -0.000 0.000 0.249 63 A C -0.722 176.840 177.584 -0.037 0.000 0.891 63 A CA 0.156 52.057 52.037 -0.226 0.000 1.135 63 A CB -0.379 18.501 19.000 -0.200 0.000 1.191 63 A HN 0.867 nan 8.150 nan 0.000 0.471 64 E N 0.035 120.298 120.200 0.105 0.000 2.256 64 E HA 0.626 4.976 4.350 -0.000 0.000 0.268 64 E C -1.870 174.793 176.600 0.106 0.000 0.877 64 E CA -0.619 55.825 56.400 0.074 0.000 0.757 64 E CB 2.478 32.188 29.700 0.015 0.000 1.183 64 E HN 0.494 nan 8.360 nan 0.000 0.418 65 V N 3.943 123.889 119.914 0.054 0.000 2.852 65 V HA 0.319 4.439 4.120 -0.000 0.000 0.300 65 V C -1.668 174.314 176.094 -0.186 0.000 1.205 65 V CA -0.448 61.790 62.300 -0.103 0.000 0.940 65 V CB 1.915 33.671 31.823 -0.113 0.000 1.047 65 V HN 0.869 nan 8.190 nan 0.000 0.429 66 Q N 4.346 123.980 119.800 -0.276 0.000 2.230 66 Q HA 0.633 4.972 4.340 -0.000 0.000 0.253 66 Q C -1.776 174.015 176.000 -0.349 0.000 0.919 66 Q CA -0.560 55.139 55.803 -0.174 0.000 0.908 66 Q CB 1.586 30.262 28.738 -0.102 0.000 1.245 66 Q HN 0.725 nan 8.270 nan 0.000 0.437 67 F N 2.860 122.797 119.950 -0.021 0.000 2.403 67 F HA 0.412 4.940 4.527 0.000 0.000 0.355 67 F C -0.245 175.546 175.800 -0.015 0.000 1.119 67 F CA -0.724 57.267 58.000 -0.015 0.000 1.007 67 F CB 1.416 40.411 39.000 -0.007 0.000 1.194 67 F HN 0.519 nan 8.300 nan 0.000 0.443 68 N N 0.917 119.681 118.700 0.106 0.000 2.432 68 N HA 0.291 5.031 4.740 -0.000 0.000 0.292 68 N C 0.279 175.829 175.510 0.068 0.000 1.193 68 N CA -0.692 52.399 53.050 0.068 0.000 0.878 68 N CB 0.819 39.319 38.487 0.021 0.000 1.252 68 N HN 0.369 nan 8.380 nan 0.000 0.520 69 N N 0.562 119.291 118.700 0.048 0.000 2.280 69 N HA 0.079 4.819 4.740 -0.000 0.000 0.192 69 N C -1.096 174.432 175.510 0.030 0.000 1.109 69 N CA 0.146 53.221 53.050 0.042 0.000 0.855 69 N CB -0.229 38.278 38.487 0.033 0.000 0.974 69 N HN 0.689 nan 8.380 nan 0.000 0.482 70 D N 0.000 120.413 120.400 0.022 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 70 D CA 0.000 54.009 54.000 0.015 0.000 0.868 70 D CB 0.000 40.811 40.800 0.018 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683