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 2i4r_1_B DATA FIRST_RESID -3 DATA SEQUENCE HSHXXXXLAV VGDPDFTIGF XLAGISDIYE VTSDEEIVKA VEDVLKRDDV DATA SEQUENCE GVVIXKQEYL KKLPPVLRRE IDEKVEPTFV SVG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.203 175.328 -0.208 0.000 0.993 -3 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 -3 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 -2 S N 3.358 118.809 115.700 -0.415 0.000 2.547 -2 S HA 0.456 4.926 4.470 0.000 0.000 0.270 -2 S C -1.669 172.550 174.600 -0.635 0.000 1.150 -2 S CA -0.621 57.328 58.200 -0.418 0.000 0.850 -2 S CB 1.616 64.706 63.200 -0.183 0.000 1.118 -2 S HN 0.660 nan 8.310 nan 0.000 0.461 5 A N 4.020 126.815 122.820 -0.042 0.000 2.356 5 A HA 0.977 5.297 4.320 0.000 0.000 0.323 5 A C -1.220 176.338 177.584 -0.043 0.000 1.119 5 A CA -0.502 51.541 52.037 0.010 0.000 0.790 5 A CB 1.974 21.041 19.000 0.113 0.000 1.273 5 A HN 0.889 nan 8.150 nan 0.000 0.452 6 V N 1.028 120.940 119.914 -0.003 0.000 2.735 6 V HA 0.620 4.740 4.120 0.000 0.000 0.310 6 V C -0.731 175.424 176.094 0.102 0.000 1.061 6 V CA -0.550 61.708 62.300 -0.070 0.000 0.913 6 V CB 1.804 33.457 31.823 -0.283 0.000 1.005 6 V HN 0.698 nan 8.190 nan 0.000 0.428 7 V N 2.455 122.415 119.914 0.076 0.000 2.525 7 V HA 1.021 5.141 4.120 0.000 0.000 0.299 7 V C 0.345 176.471 176.094 0.054 0.000 1.034 7 V CA 0.184 62.554 62.300 0.118 0.000 0.863 7 V CB 1.117 32.983 31.823 0.072 0.000 0.999 7 V HN 1.268 nan 8.190 nan 0.000 0.423 8 G N 3.075 111.952 108.800 0.128 0.000 2.322 8 G HA2 0.376 4.336 3.960 0.000 0.000 0.295 8 G HA3 0.376 4.336 3.960 0.000 0.000 0.295 8 G C -1.546 173.460 174.900 0.176 0.000 1.369 8 G CA -0.511 44.626 45.100 0.061 0.000 0.821 8 G HN 0.736 nan 8.290 nan 0.000 0.536 9 D N 0.268 120.777 120.400 0.182 0.000 2.378 9 D HA 0.149 4.789 4.640 0.000 0.000 0.238 9 D C -1.131 175.302 176.300 0.222 0.000 1.180 9 D CA -0.694 53.415 54.000 0.181 0.000 0.895 9 D CB 1.705 42.604 40.800 0.166 0.000 1.192 9 D HN 0.162 nan 8.370 nan 0.000 0.438 10 P HA -0.217 nan 4.420 nan 0.000 0.217 10 P C 0.696 178.091 177.300 0.160 0.000 1.148 10 P CA 1.316 64.505 63.100 0.149 0.000 0.834 10 P CB 0.207 31.967 31.700 0.100 0.000 0.783 11 D N -1.540 118.957 120.400 0.162 0.000 2.178 11 D HA -0.099 4.541 4.640 0.000 0.000 0.202 11 D C 1.574 177.984 176.300 0.183 0.000 0.974 11 D CA 0.679 54.762 54.000 0.139 0.000 0.841 11 D CB -0.750 40.124 40.800 0.123 0.000 0.953 11 D HN 0.119 nan 8.370 nan 0.000 0.478 12 F N 0.383 120.400 119.950 0.113 0.000 2.335 12 F HA 0.062 4.589 4.527 0.000 0.000 0.296 12 F C 2.347 178.324 175.800 0.296 0.000 1.091 12 F CA 1.746 59.849 58.000 0.172 0.000 1.399 12 F CB -0.308 38.793 39.000 0.167 0.000 1.067 12 F HN -0.041 nan 8.300 nan 0.000 0.520 13 T N 1.239 116.078 114.554 0.475 0.000 2.896 13 T HA -0.039 4.311 4.350 0.000 0.000 0.263 13 T C 1.985 176.853 174.700 0.280 0.000 1.050 13 T CA 1.585 63.952 62.100 0.445 0.000 1.140 13 T CB -0.926 68.131 68.868 0.314 0.000 0.877 13 T HN 0.359 nan 8.240 nan 0.000 0.457 14 I N 0.703 121.354 120.570 0.134 0.000 2.145 14 I HA -0.132 4.039 4.170 0.000 0.000 0.244 14 I C 2.758 178.850 176.117 -0.042 0.000 1.075 14 I CA 1.647 62.973 61.300 0.044 0.000 1.332 14 I CB -1.506 36.502 38.000 0.014 0.000 1.033 14 I HN 0.202 nan 8.210 nan 0.000 0.410 15 G N 1.204 109.893 108.800 -0.185 0.000 2.469 15 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 15 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 15 G C 0.692 175.361 174.900 -0.386 0.000 1.136 15 G CA 0.509 45.385 45.100 -0.373 0.000 0.759 15 G HN 0.325 nan 8.290 nan 0.000 0.562 19 A N 0.421 123.235 122.820 -0.011 0.000 2.259 19 A HA 0.486 4.806 4.320 0.000 0.000 0.208 19 A C 1.600 179.198 177.584 0.025 0.000 1.201 19 A CA 1.051 53.086 52.037 -0.003 0.000 0.824 19 A CB -0.520 18.472 19.000 -0.013 0.000 0.838 19 A HN 0.768 nan 8.150 nan 0.000 0.485 20 G N -0.724 108.094 108.800 0.029 0.000 2.136 20 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 20 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 20 G C 0.061 174.986 174.900 0.041 0.000 0.989 20 G CA 0.214 45.331 45.100 0.029 0.000 0.682 20 G HN 0.532 nan 8.290 nan 0.000 0.522 21 I N 2.530 123.143 120.570 0.071 0.000 2.276 21 I HA 0.241 4.411 4.170 0.000 0.000 0.290 21 I C 1.548 177.697 176.117 0.053 0.000 1.109 21 I CA 0.280 61.624 61.300 0.073 0.000 1.229 21 I CB 1.061 39.140 38.000 0.131 0.000 1.452 21 I HN 0.233 nan 8.210 nan 0.000 0.497 22 S N 1.437 117.149 115.700 0.020 0.000 2.593 22 S HA 0.010 4.480 4.470 0.000 0.000 0.217 22 S C 0.821 175.402 174.600 -0.032 0.000 0.966 22 S CA -0.185 58.014 58.200 -0.001 0.000 0.914 22 S CB -0.119 63.075 63.200 -0.009 0.000 0.776 22 S HN 0.545 nan 8.310 nan 0.000 0.523 23 D N 2.227 122.609 120.400 -0.030 0.000 3.168 23 D HA 0.229 4.870 4.640 0.000 0.000 0.255 23 D C -0.327 175.932 176.300 -0.067 0.000 1.314 23 D CA -0.365 53.596 54.000 -0.066 0.000 0.900 23 D CB -0.232 40.549 40.800 -0.031 0.000 1.072 23 D HN 0.403 nan 8.370 nan 0.000 0.487 24 I N 0.423 120.947 120.570 -0.077 0.000 2.498 24 I HA 0.318 4.488 4.170 0.000 0.000 0.301 24 I C -1.414 174.647 176.117 -0.094 0.000 0.984 24 I CA -0.703 60.590 61.300 -0.011 0.000 1.204 24 I CB 1.179 39.216 38.000 0.061 0.000 1.362 24 I HN -0.096 nan 8.210 nan 0.000 0.471 25 Y N 5.451 125.769 120.300 0.030 0.000 2.402 25 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 25 Y C 0.331 176.260 175.900 0.049 0.000 0.960 25 Y CA -0.714 57.404 58.100 0.031 0.000 1.228 25 Y CB 0.853 39.325 38.460 0.020 0.000 1.120 25 Y HN 0.452 nan 8.280 nan 0.000 0.491 26 E N 3.056 123.350 120.200 0.157 0.000 2.344 26 E HA 0.268 4.619 4.350 0.000 0.000 0.270 26 E C -0.737 175.934 176.600 0.118 0.000 1.021 26 E CA -0.014 56.464 56.400 0.131 0.000 0.887 26 E CB 1.802 31.556 29.700 0.089 0.000 0.997 26 E HN 0.306 nan 8.360 nan 0.000 0.429 27 V N 2.227 122.202 119.914 0.102 0.000 3.012 27 V HA 0.327 4.447 4.120 0.000 0.000 0.307 27 V C 0.568 176.675 176.094 0.023 0.000 1.166 27 V CA -0.188 62.138 62.300 0.043 0.000 0.974 27 V CB 2.398 34.222 31.823 0.001 0.000 1.040 27 V HN 0.958 nan 8.190 nan 0.000 0.428 28 T N -1.346 113.197 114.554 -0.018 0.000 3.601 28 T HA 0.135 4.485 4.350 0.000 0.000 0.242 28 T C 0.619 175.283 174.700 -0.060 0.000 0.958 28 T CA 0.261 62.351 62.100 -0.017 0.000 1.120 28 T CB 0.002 68.877 68.868 0.011 0.000 1.154 28 T HN 0.491 nan 8.240 nan 0.000 0.375 29 S N 2.856 118.527 115.700 -0.048 0.000 2.546 29 S HA 0.123 4.593 4.470 0.000 0.000 0.290 29 S C 0.562 175.103 174.600 -0.099 0.000 1.290 29 S CA -0.173 57.993 58.200 -0.057 0.000 1.069 29 S CB 0.599 63.777 63.200 -0.037 0.000 0.846 29 S HN 0.362 nan 8.310 nan 0.000 0.495 30 D N 2.020 122.361 120.400 -0.099 0.000 2.172 30 D HA -0.177 4.463 4.640 0.000 0.000 0.196 30 D C 1.826 178.055 176.300 -0.118 0.000 0.999 30 D CA 1.568 55.493 54.000 -0.126 0.000 0.856 30 D CB -0.006 40.742 40.800 -0.086 0.000 0.934 30 D HN 0.822 nan 8.370 nan 0.000 0.453 31 E N 0.245 120.396 120.200 -0.080 0.000 2.150 31 E HA -0.175 4.176 4.350 0.000 0.000 0.193 31 E C 1.591 178.150 176.600 -0.069 0.000 0.985 31 E CA 0.828 57.189 56.400 -0.065 0.000 0.814 31 E CB 0.114 29.789 29.700 -0.042 0.000 0.752 31 E HN 0.364 nan 8.360 nan 0.000 0.466 32 E N 0.257 120.414 120.200 -0.072 0.000 2.152 32 E HA -0.135 4.215 4.350 0.000 0.000 0.192 32 E C 2.152 178.693 176.600 -0.098 0.000 0.983 32 E CA 0.822 57.186 56.400 -0.060 0.000 0.818 32 E CB 0.015 29.691 29.700 -0.040 0.000 0.758 32 E HN 0.411 nan 8.360 nan 0.000 0.467 33 I N 0.785 121.251 120.570 -0.173 0.000 2.163 33 I HA -0.243 3.927 4.170 0.000 0.000 0.240 33 I C 2.366 178.377 176.117 -0.176 0.000 1.081 33 I CA 0.900 62.045 61.300 -0.259 0.000 1.353 33 I CB -0.350 37.368 38.000 -0.468 0.000 1.054 33 I HN -0.019 nan 8.210 nan 0.000 0.407 34 V N 1.063 120.890 119.914 -0.144 0.000 2.407 34 V HA -0.293 3.827 4.120 0.000 0.000 0.248 34 V C 2.526 178.569 176.094 -0.084 0.000 1.055 34 V CA 1.865 64.103 62.300 -0.103 0.000 1.049 34 V CB -0.793 30.980 31.823 -0.085 0.000 0.662 34 V HN 0.420 nan 8.190 nan 0.000 0.455 35 K N 0.354 120.710 120.400 -0.073 0.000 2.025 35 K HA -0.135 4.185 4.320 0.000 0.000 0.207 35 K C 2.286 178.838 176.600 -0.080 0.000 1.049 35 K CA 1.407 57.662 56.287 -0.053 0.000 0.933 35 K CB -0.335 32.150 32.500 -0.025 0.000 0.714 35 K HN 0.399 nan 8.250 nan 0.000 0.438 36 A N 0.874 123.624 122.820 -0.116 0.000 1.892 36 A HA -0.156 4.164 4.320 0.000 0.000 0.218 36 A C 2.222 179.582 177.584 -0.373 0.000 1.188 36 A CA 1.986 53.854 52.037 -0.282 0.000 0.631 36 A CB -0.770 18.078 19.000 -0.254 0.000 0.822 36 A HN 0.197 nan 8.150 nan 0.000 0.447 37 V N -0.223 119.575 119.914 -0.194 0.000 2.515 37 V HA -0.234 3.886 4.120 0.000 0.000 0.250 37 V C 2.341 178.400 176.094 -0.058 0.000 1.058 37 V CA 2.130 64.376 62.300 -0.089 0.000 1.064 37 V CB -0.840 30.969 31.823 -0.023 0.000 0.675 37 V HN 0.623 nan 8.190 nan 0.000 0.461 38 E N 0.056 120.216 120.200 -0.067 0.000 2.047 38 E HA -0.202 4.148 4.350 0.000 0.000 0.191 38 E C 2.006 178.589 176.600 -0.029 0.000 0.987 38 E CA 1.406 57.785 56.400 -0.035 0.000 0.799 38 E CB -0.149 29.532 29.700 -0.031 0.000 0.752 38 E HN 0.622 nan 8.360 nan 0.000 0.449 39 D N 0.447 120.814 120.400 -0.055 0.000 2.117 39 D HA -0.142 4.498 4.640 0.000 0.000 0.197 39 D C 2.032 178.326 176.300 -0.009 0.000 0.987 39 D CA 0.740 54.734 54.000 -0.011 0.000 0.829 39 D CB -0.339 40.487 40.800 0.043 0.000 0.961 39 D HN 0.032 nan 8.370 nan 0.000 0.460 40 V N 0.892 120.722 119.914 -0.140 0.000 2.626 40 V HA -0.156 3.964 4.120 0.000 0.000 0.252 40 V C 2.257 178.363 176.094 0.020 0.000 1.067 40 V CA 1.020 63.275 62.300 -0.074 0.000 1.081 40 V CB -0.219 31.474 31.823 -0.218 0.000 0.686 40 V HN 0.135 nan 8.190 nan 0.000 0.468 41 L N -0.799 120.449 121.223 0.041 0.000 2.240 41 L HA -0.023 4.317 4.340 0.000 0.000 0.211 41 L C 2.483 179.382 176.870 0.049 0.000 1.106 41 L CA 1.067 55.952 54.840 0.074 0.000 0.793 41 L CB -0.427 41.679 42.059 0.077 0.000 0.927 41 L HN 0.207 nan 8.230 nan 0.000 0.446 42 K N 0.130 120.552 120.400 0.037 0.000 2.296 42 K HA 0.002 4.322 4.320 0.000 0.000 0.200 42 K C 0.637 177.260 176.600 0.037 0.000 1.048 42 K CA 0.287 56.594 56.287 0.034 0.000 0.966 42 K CB 0.099 32.618 32.500 0.031 0.000 0.754 42 K HN 0.299 nan 8.250 nan 0.000 0.466 43 R N 1.556 122.083 120.500 0.047 0.000 2.679 43 R HA -0.029 4.311 4.340 0.000 0.000 0.269 43 R C 0.787 177.104 176.300 0.028 0.000 1.076 43 R CA 0.367 56.493 56.100 0.043 0.000 1.160 43 R CB 0.338 30.675 30.300 0.062 0.000 1.054 43 R HN 0.220 nan 8.270 nan 0.000 0.507 44 D N -0.173 120.235 120.400 0.014 0.000 2.469 44 D HA -0.058 4.583 4.640 0.000 0.000 0.213 44 D C 0.048 176.330 176.300 -0.030 0.000 1.135 44 D CA 0.131 54.132 54.000 0.002 0.000 0.834 44 D CB 0.267 41.070 40.800 0.004 0.000 1.009 44 D HN 0.556 nan 8.370 nan 0.000 0.507 45 D N 0.282 120.662 120.400 -0.034 0.000 2.395 45 D HA 0.091 4.731 4.640 0.000 0.000 0.213 45 D C 0.299 176.558 176.300 -0.068 0.000 1.110 45 D CA -0.375 53.580 54.000 -0.074 0.000 0.835 45 D CB 0.334 41.104 40.800 -0.049 0.000 0.965 45 D HN -0.029 nan 8.370 nan 0.000 0.505 46 V N 0.630 120.526 119.914 -0.030 0.000 2.439 46 V HA 0.619 4.739 4.120 0.000 0.000 0.282 46 V C 1.347 177.453 176.094 0.021 0.000 1.039 46 V CA -0.103 62.190 62.300 -0.011 0.000 0.913 46 V CB 1.611 33.428 31.823 -0.010 0.000 0.983 46 V HN 0.291 nan 8.190 nan 0.000 0.460 47 G N 3.410 112.246 108.800 0.060 0.000 2.747 47 G HA2 0.369 4.329 3.960 0.000 0.000 0.202 47 G HA3 0.369 4.329 3.960 0.000 0.000 0.202 47 G C 0.056 174.971 174.900 0.025 0.000 1.090 47 G CA 0.250 45.452 45.100 0.169 0.000 0.779 47 G HN 0.516 nan 8.290 nan 0.000 0.535 48 V N -0.241 119.643 119.914 -0.051 0.000 3.012 48 V HA 0.658 4.778 4.120 0.000 0.000 0.307 48 V C -1.348 174.620 176.094 -0.211 0.000 1.166 48 V CA -0.861 61.362 62.300 -0.129 0.000 0.974 48 V CB 2.287 34.069 31.823 -0.069 0.000 1.040 48 V HN 0.116 nan 8.190 nan 0.000 0.428 49 V N 4.807 124.510 119.914 -0.350 0.000 2.612 49 V HA 0.602 4.722 4.120 0.000 0.000 0.301 49 V C -0.732 175.218 176.094 -0.241 0.000 1.059 49 V CA -0.320 61.769 62.300 -0.352 0.000 0.886 49 V CB 1.481 32.953 31.823 -0.586 0.000 1.007 49 V HN 0.687 nan 8.190 nan 0.000 0.426 53 Q N 1.210 120.903 119.800 -0.178 0.000 2.364 53 Q HA -0.139 4.202 4.340 0.000 0.000 0.209 53 Q C 0.678 176.648 176.000 -0.050 0.000 0.977 53 Q CA 1.637 57.399 55.803 -0.069 0.000 0.885 53 Q CB 0.303 29.026 28.738 -0.024 0.000 0.941 53 Q HN 0.521 nan 8.270 nan 0.000 0.464 54 E N -1.484 118.659 120.200 -0.095 0.000 2.335 54 E HA -0.071 4.279 4.350 0.000 0.000 0.191 54 E C 0.193 176.941 176.600 0.248 0.000 1.077 54 E CA -0.060 56.358 56.400 0.029 0.000 1.010 54 E CB 0.048 29.762 29.700 0.024 0.000 1.141 54 E HN 0.528 nan 8.360 nan 0.000 0.452 55 Y N -0.488 119.783 120.300 -0.047 0.000 2.535 55 Y HA 0.075 4.625 4.550 0.000 0.000 0.264 55 Y C 1.598 177.464 175.900 -0.056 0.000 1.087 55 Y CA -0.594 57.472 58.100 -0.057 0.000 1.285 55 Y CB 0.509 38.927 38.460 -0.071 0.000 1.200 55 Y HN 0.082 nan 8.280 nan 0.000 0.514 56 L N 1.451 122.735 121.223 0.101 0.000 2.012 56 L HA -0.244 4.096 4.340 0.000 0.000 0.210 56 L C 2.744 179.612 176.870 -0.003 0.000 1.073 56 L CA 2.566 57.411 54.840 0.009 0.000 0.748 56 L CB -1.198 40.847 42.059 -0.023 0.000 0.891 56 L HN 0.118 nan 8.230 nan 0.000 0.431 57 K N 0.399 120.807 120.400 0.015 0.000 2.160 57 K HA -0.225 4.095 4.320 0.000 0.000 0.206 57 K C 2.056 178.650 176.600 -0.010 0.000 1.047 57 K CA 2.003 58.292 56.287 0.003 0.000 0.930 57 K CB -1.013 31.496 32.500 0.015 0.000 0.720 57 K HN 0.502 nan 8.250 nan 0.000 0.450 58 K N -0.375 120.019 120.400 -0.011 0.000 2.486 58 K HA 0.189 4.509 4.320 0.000 0.000 0.194 58 K C 0.095 176.661 176.600 -0.056 0.000 1.033 58 K CA -0.024 56.238 56.287 -0.042 0.000 1.004 58 K CB -0.117 32.335 32.500 -0.079 0.000 0.798 58 K HN 0.337 nan 8.250 nan 0.000 0.495 59 L N 3.678 124.870 121.223 -0.052 0.000 2.276 59 L HA 0.251 4.591 4.340 0.000 0.000 0.286 59 L C -1.991 174.846 176.870 -0.055 0.000 1.061 59 L CA -2.338 52.464 54.840 -0.062 0.000 0.807 59 L CB 0.389 42.403 42.059 -0.076 0.000 1.177 59 L HN -0.090 nan 8.230 nan 0.000 0.429 60 P HA 0.044 nan 4.420 nan 0.000 0.267 60 P C -2.253 175.020 177.300 -0.046 0.000 1.201 60 P CA -1.058 62.016 63.100 -0.043 0.000 0.775 60 P CB 0.149 31.825 31.700 -0.039 0.000 0.854 61 P HA -0.204 nan 4.420 nan 0.000 0.218 61 P C 1.628 178.903 177.300 -0.042 0.000 1.154 61 P CA 1.235 64.312 63.100 -0.038 0.000 0.872 61 P CB -0.240 31.442 31.700 -0.029 0.000 0.790 62 V N -0.722 119.169 119.914 -0.039 0.000 2.255 62 V HA -0.259 3.861 4.120 0.000 0.000 0.247 62 V C 2.483 178.547 176.094 -0.051 0.000 1.051 62 V CA 1.798 64.075 62.300 -0.038 0.000 1.018 62 V CB -1.368 30.436 31.823 -0.031 0.000 0.641 62 V HN 0.093 nan 8.190 nan 0.000 0.445 63 L N -0.225 120.962 121.223 -0.059 0.000 2.017 63 L HA -0.245 4.095 4.340 0.000 0.000 0.208 63 L C 3.192 179.993 176.870 -0.116 0.000 1.073 63 L CA 2.199 56.990 54.840 -0.082 0.000 0.745 63 L CB -0.806 41.204 42.059 -0.082 0.000 0.894 63 L HN 0.437 nan 8.230 nan 0.000 0.432 64 R N 1.180 121.617 120.500 -0.105 0.000 2.083 64 R HA -0.213 4.127 4.340 0.000 0.000 0.237 64 R C 2.230 178.461 176.300 -0.114 0.000 1.137 64 R CA 1.960 57.987 56.100 -0.121 0.000 0.951 64 R CB -1.459 28.789 30.300 -0.086 0.000 0.851 64 R HN 0.644 nan 8.270 nan 0.000 0.434 65 R N -0.699 119.753 120.500 -0.080 0.000 2.090 65 R HA 0.041 4.381 4.340 0.000 0.000 0.228 65 R C 2.433 178.693 176.300 -0.067 0.000 1.110 65 R CA 1.667 57.729 56.100 -0.064 0.000 0.973 65 R CB -0.697 29.577 30.300 -0.043 0.000 0.869 65 R HN 0.487 nan 8.270 nan 0.000 0.440 66 E N 2.793 122.950 120.200 -0.071 0.000 2.085 66 E HA -0.147 4.203 4.350 0.000 0.000 0.194 66 E C 1.990 178.545 176.600 -0.076 0.000 0.994 66 E CA 1.784 58.149 56.400 -0.058 0.000 0.801 66 E CB -0.801 28.868 29.700 -0.052 0.000 0.743 66 E HN 0.774 nan 8.360 nan 0.000 0.453 67 I N -2.523 117.951 120.570 -0.160 0.000 3.419 67 I HA 0.076 4.246 4.170 0.000 0.000 0.286 67 I C 2.162 178.163 176.117 -0.194 0.000 1.268 67 I CA 1.219 62.360 61.300 -0.266 0.000 1.414 67 I CB 0.267 37.843 38.000 -0.706 0.000 1.074 67 I HN 0.203 nan 8.210 nan 0.000 0.457 68 D N 2.519 122.839 120.400 -0.133 0.000 2.084 68 D HA -0.283 4.357 4.640 0.000 0.000 0.194 68 D C 2.086 178.365 176.300 -0.035 0.000 0.990 68 D CA 2.537 56.488 54.000 -0.080 0.000 0.826 68 D CB 0.188 40.951 40.800 -0.062 0.000 0.971 68 D HN 0.554 nan 8.370 nan 0.000 0.453 69 E N 1.387 121.573 120.200 -0.023 0.000 2.048 69 E HA -0.251 4.099 4.350 0.000 0.000 0.202 69 E C 1.502 178.118 176.600 0.027 0.000 1.021 69 E CA 1.963 58.365 56.400 0.003 0.000 0.825 69 E CB -0.959 28.745 29.700 0.007 0.000 0.756 69 E HN 0.549 nan 8.360 nan 0.000 0.454 70 K N -1.415 119.013 120.400 0.047 0.000 3.257 70 K HA -0.195 4.125 4.320 0.000 0.000 0.270 70 K C 1.199 177.859 176.600 0.101 0.000 0.984 70 K CA 0.472 56.828 56.287 0.114 0.000 0.739 70 K CB -2.242 30.336 32.500 0.131 0.000 1.351 70 K HN 0.833 nan 8.250 nan 0.000 0.463 71 V N -1.147 118.816 119.914 0.083 0.000 2.261 71 V HA -0.006 4.114 4.120 0.000 0.000 0.246 71 V C 0.851 176.998 176.094 0.089 0.000 1.047 71 V CA 2.545 64.887 62.300 0.070 0.000 1.015 71 V CB -0.643 31.215 31.823 0.058 0.000 0.642 71 V HN 0.755 nan 8.190 nan 0.000 0.446 72 E N 0.571 120.837 120.200 0.110 0.000 2.422 72 E HA 0.576 4.926 4.350 0.000 0.000 0.289 72 E C -3.135 173.541 176.600 0.128 0.000 0.985 72 E CA -0.617 55.856 56.400 0.123 0.000 0.812 72 E CB 0.678 30.469 29.700 0.150 0.000 1.226 72 E HN 0.487 nan 8.360 nan 0.000 0.419 73 P HA 0.450 nan 4.420 nan 0.000 0.276 73 P C -0.158 177.171 177.300 0.049 0.000 1.244 73 P CA -0.148 62.967 63.100 0.025 0.000 0.801 73 P CB 1.085 32.706 31.700 -0.131 0.000 1.006 74 T N 2.267 116.827 114.554 0.009 0.000 2.737 74 T HA 0.268 4.618 4.350 0.000 0.000 0.296 74 T C 0.054 174.747 174.700 -0.012 0.000 0.922 74 T CA 0.206 62.343 62.100 0.062 0.000 1.079 74 T CB -0.568 68.319 68.868 0.032 0.000 0.892 74 T HN 0.120 nan 8.240 nan 0.000 0.514 75 F N 2.664 122.620 119.950 0.011 0.000 2.399 75 F HA 0.408 4.936 4.527 0.000 0.000 0.342 75 F C 0.408 176.212 175.800 0.007 0.000 1.106 75 F CA -0.609 57.394 58.000 0.005 0.000 1.196 75 F CB 0.864 39.864 39.000 -0.000 0.000 1.163 75 F HN 0.168 nan 8.300 nan 0.000 0.547 76 V N 2.668 122.644 119.914 0.104 0.000 2.407 76 V HA 0.377 4.498 4.120 0.000 0.000 0.291 76 V C -0.643 175.508 176.094 0.096 0.000 1.018 76 V CA -0.872 61.475 62.300 0.079 0.000 0.842 76 V CB 1.616 33.458 31.823 0.031 0.000 0.996 76 V HN 0.767 nan 8.190 nan 0.000 0.426 77 S N 4.128 119.883 115.700 0.092 0.000 2.474 77 S HA 0.569 5.039 4.470 0.000 0.000 0.321 77 S C -0.524 174.114 174.600 0.063 0.000 1.080 77 S CA -0.702 57.540 58.200 0.069 0.000 1.106 77 S CB 1.423 64.656 63.200 0.054 0.000 0.984 77 S HN 0.398 nan 8.310 nan 0.000 0.464 78 V N 4.793 124.756 119.914 0.082 0.000 2.390 78 V HA 0.298 4.418 4.120 0.000 0.000 0.260 78 V C 1.703 177.834 176.094 0.062 0.000 1.043 78 V CA 0.306 62.678 62.300 0.120 0.000 1.047 78 V CB -0.919 31.073 31.823 0.282 0.000 1.066 78 V HN 1.117 nan 8.190 nan 0.000 0.481 79 G N 0.000 108.830 108.800 0.050 0.000 5.446 79 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 79 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 79 G CA 0.000 45.118 45.100 0.030 0.000 0.502 79 G HN 0.000 nan 8.290 nan 0.000 0.925