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 3gdz_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXNIQALLS EKVSQALIAA GAPADCEPQV RQSAKVQFGD YQANGVXAVA DATA SEQUENCE KKLGXAPRQL AEQVLSHLDL NGIANKVEIA GPGFINIFLD PAFLADNVNR DATA SEQUENCE ALQSER 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.511 175.510 0.002 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 I N 2.135 122.707 120.570 0.002 0.000 2.252 3 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 3 I C 2.441 178.395 176.117 -0.271 0.000 1.102 3 I CA 1.070 62.341 61.300 -0.048 0.000 1.385 3 I CB 0.078 38.097 38.000 0.032 0.000 1.064 3 I HN 0.642 nan 8.210 nan 0.000 0.414 4 Q N 0.927 120.549 119.800 -0.296 0.000 2.084 4 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 4 Q C 2.289 178.189 176.000 -0.168 0.000 0.978 4 Q CA 2.006 57.606 55.803 -0.339 0.000 0.844 4 Q CB -0.091 28.606 28.738 -0.068 0.000 0.898 4 Q HN 0.553 nan 8.270 nan 0.000 0.426 5 A N 0.462 123.230 122.820 -0.086 0.000 1.898 5 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 5 A C 1.961 179.511 177.584 -0.055 0.000 1.181 5 A CA 1.175 53.182 52.037 -0.050 0.000 0.620 5 A CB -0.706 18.281 19.000 -0.022 0.000 0.819 5 A HN 0.489 nan 8.150 nan 0.000 0.442 6 L N -0.069 121.119 121.223 -0.058 0.000 1.989 6 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 6 L C 2.279 179.103 176.870 -0.077 0.000 1.071 6 L CA 1.858 56.668 54.840 -0.050 0.000 0.749 6 L CB -0.491 41.553 42.059 -0.024 0.000 0.890 6 L HN 0.395 nan 8.230 nan 0.000 0.431 7 L N -1.159 119.988 121.223 -0.126 0.000 2.083 7 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 7 L C 2.726 179.549 176.870 -0.079 0.000 1.083 7 L CA 1.397 56.163 54.840 -0.124 0.000 0.752 7 L CB -0.772 41.167 42.059 -0.200 0.000 0.899 7 L HN 0.410 nan 8.230 nan 0.000 0.433 8 S N -0.078 115.577 115.700 -0.075 0.000 2.368 8 S HA -0.246 4.223 4.470 -0.000 0.000 0.225 8 S C 1.939 176.520 174.600 -0.032 0.000 1.030 8 S CA 1.781 59.957 58.200 -0.041 0.000 0.999 8 S CB -0.070 63.111 63.200 -0.031 0.000 0.844 8 S HN 0.458 nan 8.310 nan 0.000 0.459 9 E N 1.246 121.425 120.200 -0.035 0.000 2.072 9 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 9 E C 2.063 178.646 176.600 -0.029 0.000 0.985 9 E CA 1.363 57.745 56.400 -0.029 0.000 0.801 9 E CB -0.173 29.512 29.700 -0.025 0.000 0.750 9 E HN 0.319 nan 8.360 nan 0.000 0.452 10 K N 0.033 120.412 120.400 -0.034 0.000 2.025 10 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 10 K C 2.226 178.813 176.600 -0.021 0.000 1.049 10 K CA 1.303 57.573 56.287 -0.029 0.000 0.933 10 K CB -0.623 31.855 32.500 -0.038 0.000 0.714 10 K HN 0.136 nan 8.250 nan 0.000 0.438 11 V N 1.472 121.374 119.914 -0.020 0.000 2.407 11 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 11 V C 2.655 178.738 176.094 -0.018 0.000 1.055 11 V CA 2.007 64.301 62.300 -0.011 0.000 1.049 11 V CB -0.542 31.278 31.823 -0.005 0.000 0.662 11 V HN 0.388 nan 8.190 nan 0.000 0.455 12 S N -0.324 115.363 115.700 -0.023 0.000 2.359 12 S HA -0.311 4.159 4.470 -0.000 0.000 0.224 12 S C 2.050 176.626 174.600 -0.039 0.000 1.035 12 S CA 2.177 60.360 58.200 -0.028 0.000 1.018 12 S CB -0.256 62.929 63.200 -0.025 0.000 0.876 12 S HN 0.720 nan 8.310 nan 0.000 0.448 13 Q N 0.503 120.279 119.800 -0.039 0.000 2.084 13 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 13 Q C 2.589 178.541 176.000 -0.080 0.000 0.978 13 Q CA 1.522 57.294 55.803 -0.051 0.000 0.844 13 Q CB -0.458 28.258 28.738 -0.037 0.000 0.898 13 Q HN 0.724 nan 8.270 nan 0.000 0.426 14 A N 0.732 123.520 122.820 -0.055 0.000 1.933 14 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 14 A C 2.053 179.577 177.584 -0.101 0.000 1.175 14 A CA 1.069 53.073 52.037 -0.054 0.000 0.628 14 A CB -0.569 18.450 19.000 0.031 0.000 0.814 14 A HN 0.283 nan 8.150 nan 0.000 0.444 15 L N -0.692 120.493 121.223 -0.065 0.000 2.093 15 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 15 L C 2.398 179.214 176.870 -0.091 0.000 1.085 15 L CA 0.967 55.771 54.840 -0.060 0.000 0.755 15 L CB -0.362 41.673 42.059 -0.040 0.000 0.904 15 L HN 0.369 nan 8.230 nan 0.000 0.435 16 I N -0.286 120.224 120.570 -0.099 0.000 2.226 16 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 16 I C 2.656 178.682 176.117 -0.152 0.000 1.100 16 I CA 1.170 62.410 61.300 -0.100 0.000 1.374 16 I CB -0.378 37.575 38.000 -0.077 0.000 1.057 16 I HN 0.191 nan 8.210 nan 0.000 0.413 17 A N 0.408 123.070 122.820 -0.263 0.000 2.067 17 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 17 A C 2.226 179.538 177.584 -0.454 0.000 1.158 17 A CA 1.436 53.208 52.037 -0.442 0.000 0.661 17 A CB -0.485 18.051 19.000 -0.774 0.000 0.801 17 A HN 0.414 nan 8.150 nan 0.000 0.452 18 A N -1.991 120.646 122.820 -0.305 0.000 2.307 18 A HA 0.460 4.780 4.320 -0.000 0.000 0.218 18 A C 1.534 179.093 177.584 -0.042 0.000 1.228 18 A CA 1.038 53.028 52.037 -0.079 0.000 0.857 18 A CB -0.635 18.382 19.000 0.029 0.000 0.897 18 A HN 1.701 nan 8.150 nan 0.000 0.495 19 G N -1.980 106.779 108.800 -0.068 0.000 2.184 19 G HA2 0.145 4.105 3.960 -0.000 0.000 0.206 19 G HA3 0.145 4.105 3.960 -0.000 0.000 0.206 19 G C 0.479 175.356 174.900 -0.039 0.000 0.995 19 G CA 0.021 45.096 45.100 -0.042 0.000 0.651 19 G HN 1.502 nan 8.290 nan 0.000 0.511 20 A N 1.379 124.171 122.820 -0.046 0.000 2.445 20 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 20 A C -1.074 176.489 177.584 -0.036 0.000 1.075 20 A CA -0.309 51.705 52.037 -0.038 0.000 0.777 20 A CB 0.080 19.056 19.000 -0.040 0.000 1.013 20 A HN 0.239 nan 8.150 nan 0.000 0.493 21 P HA 0.169 nan 4.420 nan 0.000 0.270 21 P C 0.684 177.968 177.300 -0.027 0.000 1.223 21 P CA 0.466 63.551 63.100 -0.026 0.000 0.785 21 P CB 0.712 32.400 31.700 -0.021 0.000 0.923 22 A N 2.002 124.807 122.820 -0.025 0.000 2.070 22 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 22 A C 1.231 178.803 177.584 -0.021 0.000 1.159 22 A CA 1.744 53.766 52.037 -0.024 0.000 0.656 22 A CB -1.036 17.951 19.000 -0.022 0.000 0.800 22 A HN 0.640 nan 8.150 nan 0.000 0.453 23 D N -0.397 119.992 120.400 -0.018 0.000 2.358 23 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 23 D C 0.742 177.033 176.300 -0.016 0.000 1.123 23 D CA 0.104 54.095 54.000 -0.015 0.000 0.833 23 D CB -1.833 38.960 40.800 -0.013 0.000 0.946 23 D HN 0.483 nan 8.370 nan 0.000 0.505 24 C N 0.063 119.351 119.300 -0.020 0.000 2.727 24 C HA 0.420 4.880 4.460 -0.000 0.000 0.401 24 C C 0.336 175.316 174.990 -0.018 0.000 1.294 24 C CA -0.954 58.052 59.018 -0.021 0.000 2.134 24 C CB -0.048 27.677 27.740 -0.026 0.000 2.724 24 C HN 0.274 nan 8.230 nan 0.000 0.677 25 E N 2.875 123.065 120.200 -0.016 0.000 2.141 25 E HA 0.257 4.607 4.350 -0.000 0.000 0.259 25 E C -1.936 174.658 176.600 -0.010 0.000 0.883 25 E CA -1.484 54.910 56.400 -0.011 0.000 0.744 25 E CB 1.571 31.267 29.700 -0.006 0.000 1.150 25 E HN 0.550 nan 8.360 nan 0.000 0.420 26 P HA -0.162 nan 4.420 nan 0.000 0.223 26 P C -0.392 176.914 177.300 0.009 0.000 1.151 26 P CA 0.552 63.649 63.100 -0.004 0.000 0.787 26 P CB 0.306 32.003 31.700 -0.004 0.000 0.788 27 Q N -1.731 118.079 119.800 0.016 0.000 2.439 27 Q HA -0.133 4.207 4.340 -0.000 0.000 0.325 27 Q C -0.450 175.586 176.000 0.060 0.000 1.372 27 Q CA 0.469 56.293 55.803 0.035 0.000 0.909 27 Q CB -2.742 26.016 28.738 0.033 0.000 1.167 27 Q HN 0.184 nan 8.270 nan 0.000 0.418 28 V N 1.270 121.218 119.914 0.057 0.000 2.508 28 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 28 V C 0.991 177.169 176.094 0.139 0.000 1.041 28 V CA 0.516 62.872 62.300 0.092 0.000 1.016 28 V CB 0.854 32.702 31.823 0.042 0.000 0.984 28 V HN 0.294 nan 8.190 nan 0.000 0.478 29 R N 2.692 123.308 120.500 0.194 0.000 2.774 29 R HA 0.386 4.726 4.340 -0.000 0.000 0.272 29 R C -0.647 175.760 176.300 0.178 0.000 1.000 29 R CA -0.993 55.220 56.100 0.188 0.000 0.906 29 R CB 2.015 32.376 30.300 0.102 0.000 1.227 29 R HN 0.782 nan 8.270 nan 0.000 0.468 30 Q N 1.359 121.172 119.800 0.022 0.000 2.310 30 Q HA 0.002 4.342 4.340 -0.000 0.000 0.315 30 Q C -0.720 175.175 176.000 -0.174 0.000 1.081 30 Q CA 0.542 56.159 55.803 -0.310 0.000 0.981 30 Q CB 0.608 29.203 28.738 -0.238 0.000 1.184 30 Q HN 0.477 nan 8.270 nan 0.000 0.389 31 S N 2.677 118.241 115.700 -0.226 0.000 2.563 31 S HA 0.069 4.539 4.470 -0.000 0.000 0.284 31 S C 0.905 175.482 174.600 -0.038 0.000 1.331 31 S CA 0.027 58.176 58.200 -0.085 0.000 1.047 31 S CB 1.017 64.153 63.200 -0.108 0.000 0.859 31 S HN 0.793 nan 8.310 nan 0.000 0.514 32 A N 3.171 126.032 122.820 0.069 0.000 2.066 32 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 32 A C 0.650 178.220 177.584 -0.023 0.000 1.157 32 A CA 1.066 53.144 52.037 0.068 0.000 0.670 32 A CB -0.027 19.052 19.000 0.132 0.000 0.804 32 A HN 0.739 nan 8.150 nan 0.000 0.453 33 K N -3.812 116.511 120.400 -0.129 0.000 2.533 33 K HA 0.568 4.888 4.320 -0.000 0.000 0.272 33 K C 0.681 177.112 176.600 -0.282 0.000 0.985 33 K CA -0.040 56.050 56.287 -0.328 0.000 0.876 33 K CB 1.668 33.760 32.500 -0.680 0.000 1.452 33 K HN -0.057 nan 8.250 nan 0.000 0.439 34 V N 1.059 120.843 119.914 -0.217 0.000 2.469 34 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 34 V C 1.845 177.882 176.094 -0.096 0.000 1.064 34 V CA 1.961 64.181 62.300 -0.133 0.000 1.066 34 V CB -0.721 31.053 31.823 -0.083 0.000 0.667 34 V HN 0.712 nan 8.190 nan 0.000 0.461 35 Q N -0.155 119.524 119.800 -0.202 0.000 2.234 35 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 35 Q C 1.459 177.523 176.000 0.107 0.000 0.980 35 Q CA 1.498 57.239 55.803 -0.103 0.000 0.869 35 Q CB -0.269 28.282 28.738 -0.311 0.000 0.912 35 Q HN 0.850 nan 8.270 nan 0.000 0.436 36 F N -0.513 119.408 119.950 -0.047 0.000 2.645 36 F HA 0.433 4.960 4.527 -0.000 0.000 0.300 36 F C 1.363 176.863 175.800 -0.500 0.000 1.115 36 F CA 0.058 57.966 58.000 -0.153 0.000 1.355 36 F CB -0.359 38.549 39.000 -0.152 0.000 1.026 36 F HN 0.065 nan 8.300 nan 0.000 0.536 37 G N 0.438 108.855 108.800 -0.638 0.000 2.527 37 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 37 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 37 G C 0.470 175.103 174.900 -0.445 0.000 1.291 37 G CA 0.051 44.446 45.100 -1.175 0.000 0.904 37 G HN 0.173 nan 8.290 nan 0.000 0.577 38 D N -0.996 119.207 120.400 -0.328 0.000 2.338 38 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 38 D C 0.305 176.310 176.300 -0.490 0.000 0.967 38 D CA 1.340 55.188 54.000 -0.254 0.000 0.896 38 D CB 0.514 41.306 40.800 -0.012 0.000 1.028 38 D HN 0.310 nan 8.370 nan 0.000 0.493 39 Y N 0.401 120.646 120.300 -0.093 0.000 2.545 39 Y HA 0.391 4.941 4.550 -0.000 0.000 0.348 39 Y C -0.139 175.731 175.900 -0.051 0.000 1.002 39 Y CA -0.844 57.230 58.100 -0.045 0.000 1.039 39 Y CB 1.904 40.357 38.460 -0.012 0.000 1.271 39 Y HN -0.360 nan 8.280 nan 0.000 0.467 40 Q N 1.287 121.173 119.800 0.143 0.000 2.375 40 Q HA 0.787 5.127 4.340 -0.000 0.000 0.271 40 Q C -1.218 174.866 176.000 0.140 0.000 1.074 40 Q CA -1.294 54.577 55.803 0.114 0.000 0.808 40 Q CB 2.672 31.461 28.738 0.087 0.000 1.327 40 Q HN 0.754 nan 8.270 nan 0.000 0.441 41 A N 1.980 124.870 122.820 0.118 0.000 2.276 41 A HA 0.347 4.667 4.320 -0.000 0.000 0.300 41 A C -0.233 177.409 177.584 0.095 0.000 1.235 41 A CA -0.391 51.697 52.037 0.085 0.000 0.867 41 A CB -0.035 18.995 19.000 0.049 0.000 1.137 41 A HN 0.910 nan 8.150 nan 0.000 0.527 42 N N 1.590 120.339 118.700 0.082 0.000 2.205 42 N HA 0.143 4.883 4.740 -0.000 0.000 0.201 42 N C 1.369 176.851 175.510 -0.046 0.000 1.128 42 N CA 0.647 53.745 53.050 0.080 0.000 0.867 42 N CB 0.778 39.354 38.487 0.148 0.000 0.996 42 N HN 0.692 nan 8.380 nan 0.000 0.503 43 G N -0.107 108.667 108.800 -0.042 0.000 3.088 43 G HA2 0.110 4.070 3.960 -0.000 0.000 0.217 43 G HA3 0.110 4.070 3.960 -0.000 0.000 0.217 43 G C 0.570 175.419 174.900 -0.084 0.000 1.159 43 G CA -0.112 44.955 45.100 -0.055 0.000 0.760 43 G HN -0.014 nan 8.290 nan 0.000 0.550 47 V N 1.252 121.137 119.914 -0.049 0.000 2.307 47 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 47 V C 3.005 179.076 176.094 -0.038 0.000 1.045 47 V CA 2.525 64.801 62.300 -0.040 0.000 1.024 47 V CB -1.027 30.772 31.823 -0.039 0.000 0.651 47 V HN 0.720 nan 8.190 nan 0.000 0.449 48 A N -0.075 122.717 122.820 -0.046 0.000 1.933 48 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 48 A C 2.323 179.886 177.584 -0.035 0.000 1.175 48 A CA 2.232 54.245 52.037 -0.040 0.000 0.628 48 A CB -0.490 18.480 19.000 -0.049 0.000 0.814 48 A HN 0.556 nan 8.150 nan 0.000 0.444 49 K N -0.015 120.362 120.400 -0.038 0.000 2.009 49 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 49 K C 1.991 178.576 176.600 -0.024 0.000 1.049 49 K CA 1.858 58.127 56.287 -0.031 0.000 0.929 49 K CB -0.219 32.262 32.500 -0.032 0.000 0.714 49 K HN 0.411 nan 8.250 nan 0.000 0.440 50 K N 0.325 120.711 120.400 -0.024 0.000 2.152 50 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 50 K C 1.810 178.400 176.600 -0.018 0.000 1.048 50 K CA 1.203 57.478 56.287 -0.020 0.000 0.933 50 K CB -0.009 32.478 32.500 -0.020 0.000 0.721 50 K HN 0.222 nan 8.250 nan 0.000 0.447 51 L N 0.268 121.479 121.223 -0.020 0.000 2.591 51 L HA 0.107 4.447 4.340 -0.000 0.000 0.228 51 L C 0.904 177.765 176.870 -0.015 0.000 1.133 51 L CA -0.201 54.629 54.840 -0.017 0.000 0.880 51 L CB -0.555 41.493 42.059 -0.018 0.000 1.033 51 L HN 0.299 nan 8.230 nan 0.000 0.450 55 P HA -0.156 nan 4.420 nan 0.000 0.217 55 P C 1.458 178.727 177.300 -0.052 0.000 1.150 55 P CA 0.983 64.048 63.100 -0.060 0.000 0.832 55 P CB 0.219 31.865 31.700 -0.090 0.000 0.787 56 R N 0.812 121.288 120.500 -0.039 0.000 2.083 56 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 56 R C 2.660 178.952 176.300 -0.013 0.000 1.137 56 R CA 2.059 58.145 56.100 -0.023 0.000 0.951 56 R CB -1.392 28.901 30.300 -0.012 0.000 0.851 56 R HN 0.155 nan 8.270 nan 0.000 0.434 57 Q N -0.236 119.557 119.800 -0.011 0.000 2.096 57 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 57 Q C 1.917 177.916 176.000 -0.001 0.000 0.982 57 Q CA 1.969 57.770 55.803 -0.005 0.000 0.850 57 Q CB -0.266 28.470 28.738 -0.004 0.000 0.901 57 Q HN 0.393 nan 8.270 nan 0.000 0.422 58 L N 0.677 121.896 121.223 -0.007 0.000 2.046 58 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 58 L C 2.236 179.109 176.870 0.005 0.000 1.077 58 L CA 2.226 57.066 54.840 -0.001 0.000 0.747 58 L CB -0.996 41.054 42.059 -0.016 0.000 0.896 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 A N -0.646 122.169 122.820 -0.008 0.000 1.902 59 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 59 A C 2.147 179.740 177.584 0.016 0.000 1.181 59 A CA 1.775 53.811 52.037 -0.001 0.000 0.623 59 A CB -0.637 18.355 19.000 -0.014 0.000 0.818 59 A HN 0.614 nan 8.150 nan 0.000 0.443 60 E N -0.370 119.837 120.200 0.011 0.000 2.058 60 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 60 E C 2.320 178.927 176.600 0.011 0.000 0.997 60 E CA 1.538 57.944 56.400 0.010 0.000 0.801 60 E CB -0.219 29.483 29.700 0.003 0.000 0.746 60 E HN 0.732 nan 8.360 nan 0.000 0.450 61 Q N 0.272 120.088 119.800 0.025 0.000 2.061 61 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 61 Q C 2.426 178.503 176.000 0.129 0.000 0.984 61 Q CA 1.447 57.285 55.803 0.057 0.000 0.846 61 Q CB -0.129 28.665 28.738 0.094 0.000 0.902 61 Q HN 0.155 nan 8.270 nan 0.000 0.421 62 V N 1.277 121.258 119.914 0.110 0.000 2.324 62 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 62 V C 2.223 178.372 176.094 0.092 0.000 1.060 62 V CA 1.756 64.122 62.300 0.110 0.000 1.042 62 V CB -0.533 31.320 31.823 0.050 0.000 0.650 62 V HN 0.357 nan 8.190 nan 0.000 0.450 63 L N 0.626 121.880 121.223 0.052 0.000 2.046 63 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 63 L C 2.674 179.550 176.870 0.010 0.000 1.077 63 L CA 2.251 57.111 54.840 0.034 0.000 0.747 63 L CB -0.356 41.719 42.059 0.026 0.000 0.896 63 L HN 0.559 nan 8.230 nan 0.000 0.432 64 S N -2.342 113.339 115.700 -0.033 0.000 2.428 64 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 64 S C 1.947 176.464 174.600 -0.139 0.000 1.014 64 S CA 0.650 58.789 58.200 -0.102 0.000 0.957 64 S CB -0.677 62.428 63.200 -0.157 0.000 0.784 64 S HN 0.542 nan 8.310 nan 0.000 0.499 65 H N 0.227 119.294 119.070 -0.005 0.000 2.470 65 H HA 0.289 4.845 4.556 0.000 0.000 0.289 65 H C 0.279 175.601 175.328 -0.009 0.000 1.033 65 H CA 0.233 56.277 56.048 -0.007 0.000 1.331 65 H CB -0.235 29.522 29.762 -0.009 0.000 1.414 65 H HN 0.314 nan 8.280 nan 0.000 0.545 66 L N 2.431 123.715 121.223 0.102 0.000 2.410 66 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 66 L C 0.011 176.896 176.870 0.025 0.000 1.152 66 L CA 0.130 55.001 54.840 0.052 0.000 0.855 66 L CB 0.592 42.675 42.059 0.040 0.000 1.129 66 L HN 0.047 nan 8.230 nan 0.000 0.463 67 D N 4.696 125.102 120.400 0.010 0.000 2.462 67 D HA 0.269 4.909 4.640 -0.000 0.000 0.245 67 D C -0.139 176.144 176.300 -0.029 0.000 1.122 67 D CA -0.162 53.834 54.000 -0.007 0.000 0.864 67 D CB 0.641 41.439 40.800 -0.004 0.000 1.098 67 D HN 0.513 nan 8.370 nan 0.000 0.541 68 L N 2.673 123.874 121.223 -0.036 0.000 3.122 68 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 68 L C 0.245 177.069 176.870 -0.077 0.000 1.222 68 L CA -0.576 54.222 54.840 -0.070 0.000 1.028 68 L CB 0.049 42.074 42.059 -0.057 0.000 1.386 68 L HN 0.163 nan 8.230 nan 0.000 0.578 69 N N 1.573 120.243 118.700 -0.050 0.000 2.294 69 N HA 0.098 4.838 4.740 -0.000 0.000 0.263 69 N C 1.298 176.768 175.510 -0.067 0.000 1.281 69 N CA 1.445 54.469 53.050 -0.042 0.000 0.846 69 N CB 0.834 39.306 38.487 -0.024 0.000 1.061 69 N HN 0.420 nan 8.380 nan 0.000 0.478 70 G N 1.110 109.876 108.800 -0.057 0.000 2.217 70 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 70 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 70 G C 0.751 175.552 174.900 -0.165 0.000 0.990 70 G CA 0.461 45.527 45.100 -0.056 0.000 0.627 70 G HN 0.535 nan 8.290 nan 0.000 0.522 71 I N 0.185 120.579 120.570 -0.294 0.000 3.518 71 I HA 0.545 4.715 4.170 -0.000 0.000 0.260 71 I C 1.416 177.356 176.117 -0.295 0.000 1.148 71 I CA 0.603 61.509 61.300 -0.657 0.000 1.440 71 I CB 0.221 37.834 38.000 -0.645 0.000 1.485 71 I HN 0.330 nan 8.210 nan 0.000 0.456 72 A N 0.750 123.493 122.820 -0.128 0.000 2.317 72 A HA 0.352 4.672 4.320 -0.000 0.000 0.327 72 A C 0.253 177.864 177.584 0.045 0.000 1.178 72 A CA -0.354 51.691 52.037 0.013 0.000 0.817 72 A CB 0.910 19.937 19.000 0.046 0.000 1.189 72 A HN 0.278 nan 8.150 nan 0.000 0.489 73 N N 0.737 119.494 118.700 0.095 0.000 2.300 73 N HA -0.029 4.710 4.740 -0.000 0.000 0.179 73 N C 0.284 175.826 175.510 0.053 0.000 1.016 73 N CA 1.604 54.695 53.050 0.068 0.000 0.876 73 N CB -0.055 38.476 38.487 0.073 0.000 0.979 73 N HN 0.759 nan 8.380 nan 0.000 0.432 74 K N -1.735 118.727 120.400 0.104 0.000 2.575 74 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 74 K C -1.803 174.933 176.600 0.226 0.000 0.969 74 K CA -0.975 55.364 56.287 0.086 0.000 0.868 74 K CB 1.783 34.250 32.500 -0.056 0.000 1.457 74 K HN -0.225 nan 8.250 nan 0.000 0.426 75 V N 1.077 121.094 119.914 0.172 0.000 2.686 75 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 75 V C -1.005 175.195 176.094 0.176 0.000 1.065 75 V CA -0.648 61.778 62.300 0.209 0.000 0.894 75 V CB 1.687 33.583 31.823 0.122 0.000 1.004 75 V HN 0.882 nan 8.190 nan 0.000 0.424 76 E N 3.077 123.416 120.200 0.231 0.000 2.416 76 E HA 0.667 5.017 4.350 -0.000 0.000 0.273 76 E C -1.438 175.249 176.600 0.146 0.000 0.935 76 E CA -0.888 55.617 56.400 0.176 0.000 0.784 76 E CB 3.174 33.007 29.700 0.221 0.000 1.301 76 E HN 0.526 nan 8.360 nan 0.000 0.454 77 I N 1.361 121.993 120.570 0.104 0.000 2.460 77 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 77 I C -0.435 175.733 176.117 0.086 0.000 0.989 77 I CA -0.445 60.907 61.300 0.086 0.000 1.173 77 I CB 1.651 39.684 38.000 0.056 0.000 1.338 77 I HN 0.488 nan 8.210 nan 0.000 0.456 78 A N 3.856 126.730 122.820 0.091 0.000 2.454 78 A HA 0.863 5.183 4.320 -0.000 0.000 0.302 78 A C 0.258 177.927 177.584 0.141 0.000 1.079 78 A CA 0.023 52.097 52.037 0.062 0.000 0.731 78 A CB 1.130 20.082 19.000 -0.081 0.000 1.299 78 A HN 1.055 nan 8.150 nan 0.000 0.413 79 G N 1.489 110.350 108.800 0.102 0.000 2.596 79 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.295 79 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.295 79 G C -0.707 174.248 174.900 0.092 0.000 1.240 79 G CA 0.528 45.711 45.100 0.138 0.000 0.985 79 G HN 0.976 nan 8.290 nan 0.000 0.555 80 P HA 0.213 nan 4.420 nan 0.000 0.236 80 P C 0.936 178.173 177.300 -0.105 0.000 1.177 80 P CA 2.247 65.323 63.100 -0.040 0.000 0.773 80 P CB 0.213 31.864 31.700 -0.082 0.000 0.878 81 G N -1.315 107.401 108.800 -0.139 0.000 3.698 81 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.222 81 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.222 81 G C -0.380 174.394 174.900 -0.210 0.000 0.908 81 G CA -0.723 44.287 45.100 -0.150 0.000 1.077 81 G HN 0.021 nan 8.290 nan 0.000 0.709 82 F N 0.878 120.787 119.950 -0.069 0.000 2.563 82 F HA 0.472 4.999 4.527 -0.000 0.000 0.363 82 F C 1.170 176.937 175.800 -0.055 0.000 1.123 82 F CA 0.172 58.122 58.000 -0.084 0.000 1.307 82 F CB 0.644 39.544 39.000 -0.166 0.000 1.115 82 F HN -0.072 nan 8.300 nan 0.000 0.592 83 I N 3.799 124.454 120.570 0.141 0.000 2.355 83 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 83 I C -0.723 175.452 176.117 0.098 0.000 0.999 83 I CA -0.713 60.648 61.300 0.100 0.000 1.163 83 I CB 0.870 38.911 38.000 0.067 0.000 1.316 83 I HN 0.459 nan 8.210 nan 0.000 0.454 84 N N 8.022 126.783 118.700 0.101 0.000 2.426 84 N HA 0.488 5.228 4.740 -0.000 0.000 0.257 84 N C -0.691 174.850 175.510 0.050 0.000 1.002 84 N CA -0.210 52.862 53.050 0.038 0.000 0.942 84 N CB 1.661 40.215 38.487 0.111 0.000 1.112 84 N HN 0.457 nan 8.380 nan 0.000 0.499 85 I N 2.968 123.500 120.570 -0.064 0.000 2.354 85 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 85 I C -0.574 175.506 176.117 -0.063 0.000 1.007 85 I CA -0.632 60.696 61.300 0.046 0.000 1.167 85 I CB 0.471 38.525 38.000 0.090 0.000 1.320 85 I HN 0.230 nan 8.210 nan 0.000 0.458 86 F N 6.541 126.551 119.950 0.099 0.000 2.391 86 F HA 0.419 4.946 4.527 0.000 0.000 0.359 86 F C 0.327 176.185 175.800 0.097 0.000 1.122 86 F CA -0.630 57.427 58.000 0.095 0.000 1.120 86 F CB 0.756 39.799 39.000 0.070 0.000 1.142 86 F HN 0.206 nan 8.300 nan 0.000 0.483 87 L N 2.473 123.844 121.223 0.247 0.000 2.417 87 L HA 0.162 4.502 4.340 -0.000 0.000 0.268 87 L C 0.268 177.269 176.870 0.218 0.000 1.158 87 L CA -0.505 54.471 54.840 0.227 0.000 0.819 87 L CB 0.449 42.682 42.059 0.290 0.000 1.112 87 L HN 0.509 nan 8.230 nan 0.000 0.458 88 D N 3.064 123.584 120.400 0.200 0.000 2.417 88 D HA 0.064 4.704 4.640 -0.000 0.000 0.250 88 D C -1.783 174.649 176.300 0.219 0.000 1.166 88 D CA -1.529 52.583 54.000 0.185 0.000 0.881 88 D CB 1.359 42.253 40.800 0.157 0.000 1.164 88 D HN 0.159 nan 8.370 nan 0.000 0.467 89 P HA -0.000 nan 4.420 nan 0.000 0.221 89 P C 0.814 178.170 177.300 0.094 0.000 1.150 89 P CA 0.969 64.137 63.100 0.114 0.000 0.800 89 P CB 0.147 31.896 31.700 0.082 0.000 0.787 90 A N -0.801 122.082 122.820 0.104 0.000 1.930 90 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 90 A C 2.043 179.690 177.584 0.105 0.000 1.175 90 A CA 1.121 53.209 52.037 0.085 0.000 0.627 90 A CB -1.792 17.257 19.000 0.082 0.000 0.815 90 A HN 0.158 nan 8.150 nan 0.000 0.443 91 F N 0.757 120.726 119.950 0.032 0.000 2.134 91 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 91 F C 1.831 177.651 175.800 0.032 0.000 1.097 91 F CA 1.633 59.651 58.000 0.031 0.000 1.264 91 F CB -0.290 38.731 39.000 0.034 0.000 1.001 91 F HN 0.140 nan 8.300 nan 0.000 0.479 92 L N -0.024 121.135 121.223 -0.107 0.000 2.027 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 92 L C 2.864 179.624 176.870 -0.183 0.000 1.074 92 L CA 1.218 55.941 54.840 -0.195 0.000 0.745 92 L CB -1.367 40.703 42.059 0.018 0.000 0.898 92 L HN 0.250 nan 8.230 nan 0.000 0.433 93 A N 0.057 122.825 122.820 -0.086 0.000 1.908 93 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 93 A C 1.947 179.475 177.584 -0.093 0.000 1.181 93 A CA 2.303 54.303 52.037 -0.063 0.000 0.627 93 A CB -0.693 18.294 19.000 -0.021 0.000 0.818 93 A HN 0.480 nan 8.150 nan 0.000 0.445 94 D N -0.750 119.579 120.400 -0.119 0.000 2.117 94 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 94 D C 1.842 178.036 176.300 -0.177 0.000 0.982 94 D CA 1.466 55.397 54.000 -0.115 0.000 0.828 94 D CB -0.228 40.527 40.800 -0.075 0.000 0.967 94 D HN 0.422 nan 8.370 nan 0.000 0.464 95 N N -0.593 117.904 118.700 -0.338 0.000 2.069 95 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 95 N C 1.739 177.145 175.510 -0.172 0.000 1.031 95 N CA 1.475 54.331 53.050 -0.323 0.000 0.852 95 N CB -0.220 37.947 38.487 -0.533 0.000 1.018 95 N HN 0.081 nan 8.380 nan 0.000 0.423 96 V N 1.091 120.919 119.914 -0.144 0.000 2.287 96 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 96 V C 2.005 178.063 176.094 -0.061 0.000 1.053 96 V CA 1.775 64.026 62.300 -0.081 0.000 1.027 96 V CB -0.733 31.053 31.823 -0.062 0.000 0.646 96 V HN 0.438 nan 8.190 nan 0.000 0.447 97 N N 0.220 118.883 118.700 -0.062 0.000 2.104 97 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 97 N C 1.962 177.450 175.510 -0.038 0.000 1.024 97 N CA 1.481 54.506 53.050 -0.042 0.000 0.853 97 N CB -0.403 38.062 38.487 -0.037 0.000 1.008 97 N HN 0.496 nan 8.380 nan 0.000 0.424 98 R N 0.625 121.096 120.500 -0.049 0.000 2.091 98 R HA 0.002 4.342 4.340 -0.000 0.000 0.238 98 R C 2.132 178.414 176.300 -0.031 0.000 1.136 98 R CA 1.364 57.442 56.100 -0.037 0.000 0.959 98 R CB -0.299 29.975 30.300 -0.043 0.000 0.856 98 R HN 0.202 nan 8.270 nan 0.000 0.437 99 A N 0.574 123.371 122.820 -0.038 0.000 2.014 99 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 99 A C 1.956 179.528 177.584 -0.020 0.000 1.163 99 A CA 0.953 52.974 52.037 -0.027 0.000 0.652 99 A CB -0.133 18.849 19.000 -0.031 0.000 0.808 99 A HN 0.185 nan 8.150 nan 0.000 0.449 100 L N -1.214 119.996 121.223 -0.022 0.000 2.554 100 L HA -0.002 4.338 4.340 -0.000 0.000 0.225 100 L C 2.523 179.385 176.870 -0.013 0.000 1.104 100 L CA 0.576 55.406 54.840 -0.016 0.000 0.866 100 L CB -0.278 41.770 42.059 -0.017 0.000 1.047 100 L HN 0.576 nan 8.230 nan 0.000 0.468 101 Q N 1.077 120.869 119.800 -0.014 0.000 2.062 101 Q HA -0.292 4.048 4.340 -0.000 0.000 0.209 101 Q C 2.309 178.304 176.000 -0.008 0.000 0.996 101 Q CA 2.619 58.416 55.803 -0.011 0.000 0.859 101 Q CB -0.068 28.663 28.738 -0.011 0.000 0.920 101 Q HN 0.583 nan 8.270 nan 0.000 0.415 102 S N 0.289 115.985 115.700 -0.007 0.000 2.440 102 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 102 S C 1.588 176.186 174.600 -0.005 0.000 1.010 102 S CA 1.402 59.599 58.200 -0.005 0.000 0.972 102 S CB -0.178 63.019 63.200 -0.004 0.000 0.774 102 S HN 0.385 nan 8.310 nan 0.000 0.501 103 E N 0.215 120.412 120.200 -0.006 0.000 2.452 103 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 103 E C 0.498 177.095 176.600 -0.005 0.000 1.022 103 E CA -0.206 56.191 56.400 -0.005 0.000 0.890 103 E CB 0.108 29.805 29.700 -0.005 0.000 0.918 103 E HN 0.341 nan 8.360 nan 0.000 0.496 104 R N 0.000 120.497 120.500 -0.005 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 104 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535