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 1scf_1_A DATA FIRST_RESID 11 DATA SEQUENCE NVKDVTKLVA NLPKDYXITL KYVPGXDVLP SHcWISEXVV QLSDSLTDLL DATA SEQUENCE DKFSNISEGL SNYSIIDKLV NIVDDLVECV KXXXXXXXXX XXXSPEPRLF DATA SEQUENCE TPEEFFRIFN RSIDAFKDFV VASETSDcVV S 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.561 175.510 0.085 0.000 1.280 11 N CA 0.000 53.098 53.050 0.080 0.000 0.885 11 N CB 0.000 38.522 38.487 0.058 0.000 1.341 12 V N -0.759 119.201 119.914 0.077 0.000 3.630 12 V HA 0.363 4.486 4.120 0.004 0.000 0.273 12 V C 2.149 178.253 176.094 0.018 0.000 1.248 12 V CA 2.268 64.608 62.300 0.067 0.000 1.170 12 V CB -1.071 30.799 31.823 0.078 0.000 0.899 12 V HN 1.071 nan 8.190 nan 0.000 0.457 13 K N -0.456 119.947 120.400 0.005 0.000 2.062 13 K HA -0.171 4.152 4.320 0.004 0.000 0.205 13 K C 1.884 178.457 176.600 -0.044 0.000 1.051 13 K CA 1.675 57.954 56.287 -0.014 0.000 0.941 13 K CB -0.587 31.907 32.500 -0.010 0.000 0.719 13 K HN 0.625 nan 8.250 nan 0.000 0.440 14 D N 0.075 120.444 120.400 -0.051 0.000 2.194 14 D HA -0.024 4.619 4.640 0.004 0.000 0.204 14 D C 1.942 178.140 176.300 -0.170 0.000 0.964 14 D CA 0.988 54.932 54.000 -0.094 0.000 0.846 14 D CB 0.106 40.862 40.800 -0.074 0.000 0.962 14 D HN 0.155 nan 8.370 nan 0.000 0.490 15 V N 1.242 121.056 119.914 -0.167 0.000 2.287 15 V HA -0.265 3.858 4.120 0.004 0.000 0.248 15 V C 2.761 178.688 176.094 -0.278 0.000 1.053 15 V CA 2.293 64.409 62.300 -0.307 0.000 1.027 15 V CB -1.116 30.626 31.823 -0.135 0.000 0.646 15 V HN 0.384 nan 8.190 nan 0.000 0.447 16 T N -1.540 112.935 114.554 -0.132 0.000 2.746 16 T HA -0.238 4.114 4.350 0.004 0.000 0.267 16 T C 1.824 176.458 174.700 -0.111 0.000 1.039 16 T CA 1.499 63.543 62.100 -0.093 0.000 1.142 16 T CB -0.397 68.449 68.868 -0.037 0.000 0.866 16 T HN 0.454 nan 8.240 nan 0.000 0.444 17 K N 0.416 120.747 120.400 -0.116 0.000 2.103 17 K HA -0.002 4.321 4.320 0.004 0.000 0.207 17 K C 2.191 178.700 176.600 -0.152 0.000 1.048 17 K CA 1.274 57.495 56.287 -0.111 0.000 0.930 17 K CB -0.397 32.045 32.500 -0.097 0.000 0.716 17 K HN 0.240 nan 8.250 nan 0.000 0.444 18 L N 0.851 121.931 121.223 -0.239 0.000 2.007 18 L HA -0.128 4.214 4.340 0.004 0.000 0.205 18 L C 2.066 178.790 176.870 -0.243 0.000 1.073 18 L CA 1.406 56.065 54.840 -0.302 0.000 0.744 18 L CB -0.504 41.260 42.059 -0.491 0.000 0.898 18 L HN -0.130 nan 8.230 nan 0.000 0.435 19 V N 0.527 120.275 119.914 -0.276 0.000 2.317 19 V HA -0.374 3.748 4.120 0.004 0.000 0.251 19 V C 2.761 178.835 176.094 -0.033 0.000 1.065 19 V CA 1.880 64.125 62.300 -0.092 0.000 1.049 19 V CB -1.480 30.318 31.823 -0.042 0.000 0.651 19 V HN 0.635 nan 8.190 nan 0.000 0.450 20 A N -0.467 122.321 122.820 -0.054 0.000 2.066 20 A HA -0.136 4.187 4.320 0.004 0.000 0.218 20 A C 1.888 179.455 177.584 -0.028 0.000 1.157 20 A CA 1.716 53.737 52.037 -0.028 0.000 0.670 20 A CB -0.525 18.455 19.000 -0.034 0.000 0.804 20 A HN 0.565 nan 8.150 nan 0.000 0.453 21 N N -0.795 117.871 118.700 -0.056 0.000 2.268 21 N HA 0.260 5.003 4.740 0.004 0.000 0.204 21 N C -0.448 175.043 175.510 -0.032 0.000 1.124 21 N CA 0.067 53.086 53.050 -0.051 0.000 0.838 21 N CB -0.078 38.358 38.487 -0.085 0.000 0.994 21 N HN 0.374 nan 8.380 nan 0.000 0.489 22 L N 0.898 122.121 121.223 0.001 0.000 2.325 22 L HA 0.558 4.900 4.340 0.004 0.000 0.278 22 L C -2.106 174.818 176.870 0.091 0.000 1.023 22 L CA -2.107 52.773 54.840 0.067 0.000 0.811 22 L CB 1.589 43.728 42.059 0.133 0.000 1.249 22 L HN -0.050 nan 8.230 nan 0.000 0.431 23 P HA 0.108 nan 4.420 nan 0.000 0.268 23 P C -0.131 177.253 177.300 0.140 0.000 1.204 23 P CA -0.282 62.876 63.100 0.097 0.000 0.768 23 P CB 0.561 32.311 31.700 0.083 0.000 0.842 24 K N 1.652 122.114 120.400 0.103 0.000 2.360 24 K HA -0.143 4.180 4.320 0.004 0.000 0.201 24 K C 0.871 177.535 176.600 0.106 0.000 1.046 24 K CA 1.471 57.819 56.287 0.101 0.000 0.940 24 K CB -0.184 32.359 32.500 0.070 0.000 0.748 24 K HN 0.614 nan 8.250 nan 0.000 0.465 25 D N -1.134 119.334 120.400 0.114 0.000 2.431 25 D HA -0.063 4.579 4.640 0.004 0.000 0.213 25 D C 0.218 176.603 176.300 0.141 0.000 1.130 25 D CA -0.424 53.635 54.000 0.098 0.000 0.834 25 D CB -0.248 40.594 40.800 0.070 0.000 0.985 25 D HN 0.032 nan 8.370 nan 0.000 0.504 29 T N 6.080 120.627 114.554 -0.011 0.000 2.832 29 T HA 0.632 4.985 4.350 0.004 0.000 0.296 29 T C -0.596 174.244 174.700 0.234 0.000 0.968 29 T CA -0.181 61.975 62.100 0.095 0.000 1.107 29 T CB 1.170 70.052 68.868 0.023 0.000 0.916 29 T HN 0.343 nan 8.240 nan 0.000 0.517 30 L N 2.813 124.270 121.223 0.389 0.000 2.431 30 L HA 0.525 4.868 4.340 0.004 0.000 0.266 30 L C -0.982 176.095 176.870 0.344 0.000 0.978 30 L CA -0.650 54.421 54.840 0.385 0.000 0.822 30 L CB 1.806 44.075 42.059 0.349 0.000 1.310 30 L HN 0.438 nan 8.230 nan 0.000 0.409 31 K N 4.240 124.778 120.400 0.230 0.000 2.276 31 K HA 0.324 4.646 4.320 0.004 0.000 0.285 31 K C -1.704 175.023 176.600 0.212 0.000 1.062 31 K CA -0.324 56.080 56.287 0.195 0.000 0.918 31 K CB 1.069 33.642 32.500 0.123 0.000 1.055 31 K HN 0.581 nan 8.250 nan 0.000 0.477 32 Y N 2.162 122.513 120.300 0.085 0.000 2.350 32 Y HA 0.221 4.773 4.550 0.004 0.000 0.338 32 Y C -0.571 175.331 175.900 0.004 0.000 0.961 32 Y CA -1.073 57.049 58.100 0.037 0.000 1.100 32 Y CB 1.123 39.670 38.460 0.145 0.000 1.179 32 Y HN 0.239 nan 8.280 nan 0.000 0.454 33 V N 8.825 128.440 119.914 -0.498 0.000 2.450 33 V HA 0.125 4.248 4.120 0.004 0.000 0.281 33 V C -2.035 173.726 176.094 -0.554 0.000 1.019 33 V CA -1.342 60.724 62.300 -0.391 0.000 1.062 33 V CB 0.051 31.703 31.823 -0.285 0.000 0.979 33 V HN 0.705 nan 8.190 nan 0.000 0.477 34 P HA 0.297 nan 4.420 nan 0.000 0.262 34 P C 0.545 177.791 177.300 -0.090 0.000 1.199 34 P CA 1.452 64.540 63.100 -0.020 0.000 0.763 34 P CB 0.216 31.936 31.700 0.033 0.000 0.790 38 V N 0.911 120.795 119.914 -0.051 0.000 3.451 38 V HA 0.348 4.470 4.120 0.004 0.000 0.288 38 V C 0.297 176.407 176.094 0.026 0.000 1.502 38 V CA 0.020 62.317 62.300 -0.004 0.000 1.026 38 V CB 0.776 32.596 31.823 -0.005 0.000 0.840 38 V HN 0.065 nan 8.190 nan 0.000 0.437 39 L N 3.001 124.249 121.223 0.042 0.000 2.399 39 L HA 0.427 4.770 4.340 0.004 0.000 0.266 39 L C -1.834 175.141 176.870 0.174 0.000 1.114 39 L CA -1.690 53.207 54.840 0.094 0.000 0.804 39 L CB 0.795 42.914 42.059 0.101 0.000 1.146 39 L HN 0.107 nan 8.230 nan 0.000 0.451 40 P HA -0.015 nan 4.420 nan 0.000 0.268 40 P C 0.361 177.557 177.300 -0.174 0.000 1.208 40 P CA -0.187 62.943 63.100 0.050 0.000 0.777 40 P CB 0.780 32.581 31.700 0.168 0.000 0.875 41 S N 1.818 117.309 115.700 -0.348 0.000 2.399 41 S HA -0.245 4.228 4.470 0.004 0.000 0.231 41 S C 1.797 175.664 174.600 -1.222 0.000 1.022 41 S CA 1.408 58.947 58.200 -1.103 0.000 0.983 41 S CB -1.671 60.894 63.200 -1.058 0.000 0.803 41 S HN 0.744 nan 8.310 nan 0.000 0.480 42 H N -0.146 118.557 119.070 -0.611 0.000 2.518 42 H HA 0.050 4.608 4.556 0.004 0.000 0.292 42 H C 1.613 176.759 175.328 -0.304 0.000 1.068 42 H CA 1.246 57.093 56.048 -0.334 0.000 1.275 42 H CB -1.103 28.605 29.762 -0.090 0.000 1.375 42 H HN 0.454 nan 8.280 nan 0.000 0.563 43 c N 0.091 118.140 118.600 -0.918 0.000 2.495 43 c HA 0.064 4.637 4.570 0.004 0.000 0.275 43 c C 1.600 175.549 174.090 -0.234 0.000 1.392 43 c CA 0.489 56.490 56.329 -0.546 0.000 1.766 43 c CB -1.005 41.300 42.510 -0.342 0.000 1.933 43 c HN 1.002 nan 8.230 nan 0.000 0.519 44 W N -2.597 118.555 121.300 -0.247 0.000 2.120 44 W HA 0.375 5.037 4.660 0.003 0.000 0.227 44 W C 1.285 177.693 176.519 -0.184 0.000 0.910 44 W CA -0.119 57.099 57.345 -0.210 0.000 1.111 44 W CB -1.083 28.226 29.460 -0.252 0.000 0.887 44 W HN 0.061 nan 8.180 nan 0.000 0.598 45 I N 2.743 123.028 120.570 -0.474 0.000 2.493 45 I HA -0.146 4.026 4.170 0.004 0.000 0.254 45 I C 2.193 178.236 176.117 -0.124 0.000 1.160 45 I CA 1.822 62.855 61.300 -0.446 0.000 1.445 45 I CB -0.295 37.131 38.000 -0.957 0.000 1.086 45 I HN -0.172 nan 8.210 nan 0.000 0.433 46 S N -0.245 115.406 115.700 -0.081 0.000 2.371 46 S HA -0.092 4.381 4.470 0.004 0.000 0.224 46 S C 1.101 175.730 174.600 0.048 0.000 1.029 46 S CA 0.509 58.718 58.200 0.015 0.000 0.978 46 S CB -0.242 62.964 63.200 0.009 0.000 0.833 46 S HN 0.501 nan 8.310 nan 0.000 0.466 50 V N 0.931 120.905 119.914 0.100 0.000 2.323 50 V HA -0.122 4.000 4.120 0.004 0.000 0.244 50 V C 2.857 179.008 176.094 0.094 0.000 1.041 50 V CA 2.764 65.117 62.300 0.088 0.000 1.025 50 V CB -0.539 31.327 31.823 0.073 0.000 0.656 50 V HN 0.541 nan 8.190 nan 0.000 0.451 51 Q N -0.306 119.548 119.800 0.091 0.000 2.124 51 Q HA -0.131 4.212 4.340 0.004 0.000 0.202 51 Q C 2.212 178.291 176.000 0.131 0.000 0.977 51 Q CA 1.579 57.442 55.803 0.100 0.000 0.850 51 Q CB -0.494 28.295 28.738 0.084 0.000 0.901 51 Q HN 0.534 nan 8.270 nan 0.000 0.429 52 L N 0.126 121.426 121.223 0.128 0.000 2.109 52 L HA -0.111 4.232 4.340 0.004 0.000 0.207 52 L C 2.594 179.612 176.870 0.246 0.000 1.086 52 L CA 1.018 55.972 54.840 0.191 0.000 0.760 52 L CB -0.393 41.764 42.059 0.163 0.000 0.910 52 L HN 0.169 nan 8.230 nan 0.000 0.437 53 S N -0.176 115.636 115.700 0.186 0.000 2.368 53 S HA -0.214 4.259 4.470 0.004 0.000 0.225 53 S C 1.605 176.284 174.600 0.131 0.000 1.030 53 S CA 1.810 60.105 58.200 0.159 0.000 0.999 53 S CB -0.190 63.082 63.200 0.120 0.000 0.844 53 S HN 0.396 nan 8.310 nan 0.000 0.459 54 D N 0.876 121.348 120.400 0.120 0.000 2.117 54 D HA 0.004 4.647 4.640 0.004 0.000 0.198 54 D C 2.306 178.667 176.300 0.102 0.000 0.982 54 D CA 1.332 55.391 54.000 0.098 0.000 0.828 54 D CB -0.641 40.212 40.800 0.087 0.000 0.967 54 D HN 0.396 nan 8.370 nan 0.000 0.464 55 S N 0.177 115.962 115.700 0.141 0.000 2.382 55 S HA -0.055 4.417 4.470 0.004 0.000 0.228 55 S C 2.138 176.770 174.600 0.053 0.000 1.027 55 S CA 0.514 58.785 58.200 0.118 0.000 0.991 55 S CB -0.178 63.159 63.200 0.229 0.000 0.823 55 S HN 0.217 nan 8.310 nan 0.000 0.469 56 L N 0.997 122.287 121.223 0.111 0.000 2.109 56 L HA -0.074 4.268 4.340 0.004 0.000 0.207 56 L C 2.614 179.506 176.870 0.038 0.000 1.086 56 L CA 1.059 55.935 54.840 0.061 0.000 0.760 56 L CB -0.904 41.230 42.059 0.125 0.000 0.910 56 L HN 0.295 nan 8.230 nan 0.000 0.437 57 T N -1.277 113.308 114.554 0.052 0.000 2.788 57 T HA -0.243 4.110 4.350 0.004 0.000 0.268 57 T C 1.449 176.171 174.700 0.037 0.000 1.044 57 T CA 1.745 63.865 62.100 0.033 0.000 1.139 57 T CB -0.281 68.615 68.868 0.047 0.000 0.867 57 T HN 0.399 nan 8.240 nan 0.000 0.454 58 D N 0.422 120.849 120.400 0.045 0.000 2.178 58 D HA -0.084 4.559 4.640 0.004 0.000 0.201 58 D C 1.917 178.251 176.300 0.058 0.000 0.980 58 D CA 0.484 54.512 54.000 0.047 0.000 0.842 58 D CB -0.244 40.580 40.800 0.040 0.000 0.948 58 D HN 0.062 nan 8.370 nan 0.000 0.472 59 L N 0.443 121.702 121.223 0.060 0.000 2.131 59 L HA -0.018 4.325 4.340 0.004 0.000 0.210 59 L C 2.031 179.023 176.870 0.203 0.000 1.092 59 L CA 1.178 56.098 54.840 0.132 0.000 0.759 59 L CB -0.678 41.448 42.059 0.111 0.000 0.903 59 L HN 0.294 nan 8.230 nan 0.000 0.435 60 L N -0.931 120.351 121.223 0.099 0.000 2.127 60 L HA -0.270 4.073 4.340 0.004 0.000 0.211 60 L C 2.043 179.072 176.870 0.264 0.000 1.089 60 L CA 1.588 56.467 54.840 0.064 0.000 0.757 60 L CB -0.550 41.420 42.059 -0.148 0.000 0.899 60 L HN 0.298 nan 8.230 nan 0.000 0.434 61 D N -0.216 120.281 120.400 0.161 0.000 2.311 61 D HA -0.174 4.469 4.640 0.004 0.000 0.212 61 D C 1.750 178.072 176.300 0.037 0.000 0.972 61 D CA 0.899 54.967 54.000 0.113 0.000 0.887 61 D CB 0.292 41.133 40.800 0.068 0.000 0.915 61 D HN 0.063 nan 8.370 nan 0.000 0.497 62 K N -0.710 119.665 120.400 -0.041 0.000 2.353 62 K HA 0.143 4.466 4.320 0.004 0.000 0.195 62 K C -0.380 175.826 176.600 -0.658 0.000 1.031 62 K CA 0.054 56.129 56.287 -0.353 0.000 1.079 62 K CB 0.454 32.658 32.500 -0.493 0.000 0.857 62 K HN 0.156 nan 8.250 nan 0.000 0.535 63 F N -0.230 119.790 119.950 0.116 0.000 2.598 63 F HA 0.363 4.894 4.527 0.006 0.000 0.327 63 F C 0.593 176.466 175.800 0.122 0.000 1.057 63 F CA -1.155 56.918 58.000 0.122 0.000 0.957 63 F CB 1.588 40.685 39.000 0.162 0.000 1.278 63 F HN -0.352 nan 8.300 nan 0.000 0.484 64 S N 0.565 116.391 115.700 0.211 0.000 2.578 64 S HA 0.254 4.727 4.470 0.004 0.000 0.283 64 S C 0.564 175.115 174.600 -0.082 0.000 1.195 64 S CA -0.528 57.679 58.200 0.012 0.000 1.050 64 S CB 0.818 64.020 63.200 0.003 0.000 1.012 64 S HN 0.657 nan 8.310 nan 0.000 0.511 65 N N 2.455 120.960 118.700 -0.325 0.000 2.376 65 N HA 0.105 4.848 4.740 0.004 0.000 0.177 65 N C -0.014 175.391 175.510 -0.174 0.000 1.024 65 N CA 0.498 53.278 53.050 -0.450 0.000 0.893 65 N CB -0.082 38.083 38.487 -0.537 0.000 0.980 65 N HN 0.574 nan 8.380 nan 0.000 0.439 66 I N 1.106 121.608 120.570 -0.114 0.000 2.308 66 I HA 0.221 4.393 4.170 0.004 0.000 0.293 66 I C 0.021 176.120 176.117 -0.030 0.000 1.078 66 I CA -0.063 61.200 61.300 -0.061 0.000 1.292 66 I CB -0.150 37.820 38.000 -0.050 0.000 1.423 66 I HN -0.175 nan 8.210 nan 0.000 0.493 67 S N 4.666 120.355 115.700 -0.019 0.000 2.582 67 S HA 0.241 4.714 4.470 0.004 0.000 0.287 67 S C -0.624 173.974 174.600 -0.003 0.000 1.146 67 S CA -0.672 57.527 58.200 -0.003 0.000 0.941 67 S CB 1.312 64.520 63.200 0.013 0.000 1.115 67 S HN 0.665 nan 8.310 nan 0.000 0.458 68 E N 2.530 122.728 120.200 -0.003 0.000 2.371 68 E HA 0.591 4.943 4.350 0.004 0.000 0.257 68 E C 1.242 177.840 176.600 -0.003 0.000 1.134 68 E CA 1.268 57.666 56.400 -0.003 0.000 0.919 68 E CB 0.631 30.328 29.700 -0.004 0.000 1.025 68 E HN 1.035 nan 8.360 nan 0.000 0.438 69 G N 1.792 110.589 108.800 -0.004 0.000 2.611 69 G HA2 -0.352 3.610 3.960 0.004 0.000 0.301 69 G HA3 -0.352 3.610 3.960 0.004 0.000 0.301 69 G C -0.420 174.475 174.900 -0.009 0.000 1.233 69 G CA 0.086 45.182 45.100 -0.007 0.000 0.993 69 G HN 0.690 nan 8.290 nan 0.000 0.553 70 L N 1.339 122.553 121.223 -0.015 0.000 2.534 70 L HA 0.544 4.886 4.340 0.004 0.000 0.271 70 L C 0.710 177.565 176.870 -0.024 0.000 1.178 70 L CA 1.227 56.052 54.840 -0.026 0.000 0.907 70 L CB 0.841 42.880 42.059 -0.034 0.000 1.164 70 L HN 1.106 nan 8.230 nan 0.000 0.482 71 S N 4.072 119.754 115.700 -0.030 0.000 2.647 71 S HA 0.433 4.906 4.470 0.004 0.000 0.300 71 S C 0.754 175.308 174.600 -0.077 0.000 1.129 71 S CA -0.815 57.374 58.200 -0.017 0.000 1.029 71 S CB 0.697 63.916 63.200 0.032 0.000 1.007 71 S HN 0.744 nan 8.310 nan 0.000 0.484 72 N N 2.911 121.508 118.700 -0.171 0.000 2.166 72 N HA -0.088 4.654 4.740 0.004 0.000 0.186 72 N C 1.225 176.549 175.510 -0.311 0.000 1.019 72 N CA 1.330 54.146 53.050 -0.389 0.000 0.856 72 N CB -0.651 37.294 38.487 -0.903 0.000 0.993 72 N HN 0.776 nan 8.380 nan 0.000 0.426 73 Y N 2.177 122.355 120.300 -0.204 0.000 2.053 73 Y HA -0.308 4.245 4.550 0.004 0.000 0.277 73 Y C 2.631 178.501 175.900 -0.050 0.000 1.159 73 Y CA 2.404 60.478 58.100 -0.043 0.000 1.125 73 Y CB -0.440 38.050 38.460 0.050 0.000 0.969 73 Y HN 0.165 nan 8.280 nan 0.000 0.492 74 S N -0.219 115.563 115.700 0.137 0.000 2.399 74 S HA -0.212 4.261 4.470 0.004 0.000 0.231 74 S C 1.982 176.558 174.600 -0.039 0.000 1.022 74 S CA 1.542 59.779 58.200 0.061 0.000 0.983 74 S CB -0.995 62.247 63.200 0.071 0.000 0.803 74 S HN 0.537 nan 8.310 nan 0.000 0.480 75 I N 1.796 122.312 120.570 -0.091 0.000 2.113 75 I HA -0.160 4.013 4.170 0.004 0.000 0.238 75 I C 2.441 178.474 176.117 -0.139 0.000 1.070 75 I CA 1.491 62.717 61.300 -0.125 0.000 1.332 75 I CB -0.544 37.350 38.000 -0.176 0.000 1.044 75 I HN 0.242 nan 8.210 nan 0.000 0.402 76 I N 0.933 121.392 120.570 -0.184 0.000 2.248 76 I HA -0.342 3.830 4.170 0.004 0.000 0.248 76 I C 2.262 178.300 176.117 -0.131 0.000 1.107 76 I CA 1.819 63.025 61.300 -0.156 0.000 1.373 76 I CB -0.543 37.344 38.000 -0.189 0.000 1.055 76 I HN 0.340 nan 8.210 nan 0.000 0.418 77 D N 1.112 121.403 120.400 -0.182 0.000 2.144 77 D HA -0.184 4.458 4.640 0.004 0.000 0.200 77 D C 2.116 178.392 176.300 -0.040 0.000 0.978 77 D CA 1.471 55.389 54.000 -0.137 0.000 0.833 77 D CB 0.045 40.756 40.800 -0.148 0.000 0.961 77 D HN 0.173 nan 8.370 nan 0.000 0.470 78 K N -0.442 119.942 120.400 -0.026 0.000 2.217 78 K HA 0.008 4.331 4.320 0.004 0.000 0.202 78 K C 2.124 178.751 176.600 0.044 0.000 1.051 78 K CA 0.514 56.807 56.287 0.009 0.000 0.952 78 K CB 0.063 32.566 32.500 0.005 0.000 0.736 78 K HN 0.275 nan 8.250 nan 0.000 0.453 79 L N 0.295 121.540 121.223 0.036 0.000 2.179 79 L HA -0.106 4.237 4.340 0.004 0.000 0.208 79 L C 2.200 179.174 176.870 0.173 0.000 1.096 79 L CA 0.494 55.408 54.840 0.122 0.000 0.779 79 L CB -0.313 41.731 42.059 -0.025 0.000 0.922 79 L HN -0.052 nan 8.230 nan 0.000 0.443 80 V N 0.309 120.275 119.914 0.087 0.000 2.358 80 V HA -0.240 3.883 4.120 0.004 0.000 0.246 80 V C 2.211 178.357 176.094 0.087 0.000 1.047 80 V CA 1.630 63.984 62.300 0.091 0.000 1.035 80 V CB -0.590 31.252 31.823 0.032 0.000 0.658 80 V HN 0.496 nan 8.190 nan 0.000 0.452 81 N N 0.133 118.871 118.700 0.064 0.000 2.166 81 N HA -0.066 4.676 4.740 0.004 0.000 0.186 81 N C 1.772 177.314 175.510 0.052 0.000 1.019 81 N CA 1.427 54.508 53.050 0.051 0.000 0.856 81 N CB -0.272 38.238 38.487 0.037 0.000 0.993 81 N HN 0.425 nan 8.380 nan 0.000 0.426 82 I N 0.631 121.250 120.570 0.082 0.000 2.179 82 I HA -0.218 3.954 4.170 0.004 0.000 0.242 82 I C 1.915 178.049 176.117 0.029 0.000 1.088 82 I CA 0.873 62.209 61.300 0.061 0.000 1.357 82 I CB -0.101 37.974 38.000 0.125 0.000 1.051 82 I HN -0.075 nan 8.210 nan 0.000 0.409 83 V N -0.111 119.866 119.914 0.105 0.000 2.453 83 V HA -0.205 3.918 4.120 0.004 0.000 0.247 83 V C 1.849 177.964 176.094 0.035 0.000 1.048 83 V CA 1.563 63.902 62.300 0.066 0.000 1.049 83 V CB -0.816 31.116 31.823 0.182 0.000 0.672 83 V HN 0.339 nan 8.190 nan 0.000 0.457 84 D N 0.529 120.960 120.400 0.050 0.000 2.178 84 D HA -0.146 4.497 4.640 0.004 0.000 0.201 84 D C 1.848 178.150 176.300 0.003 0.000 0.980 84 D CA 1.253 55.273 54.000 0.034 0.000 0.842 84 D CB -0.369 40.456 40.800 0.041 0.000 0.948 84 D HN 0.387 nan 8.370 nan 0.000 0.472 85 D N 0.224 120.612 120.400 -0.020 0.000 2.133 85 D HA -0.129 4.514 4.640 0.004 0.000 0.195 85 D C 2.207 178.453 176.300 -0.090 0.000 0.997 85 D CA 0.630 54.599 54.000 -0.052 0.000 0.840 85 D CB -0.275 40.481 40.800 -0.073 0.000 0.947 85 D HN 0.266 nan 8.370 nan 0.000 0.452 86 L N 0.008 121.146 121.223 -0.142 0.000 2.179 86 L HA -0.061 4.282 4.340 0.004 0.000 0.208 86 L C 2.412 179.270 176.870 -0.021 0.000 1.096 86 L CA 0.238 54.947 54.840 -0.219 0.000 0.779 86 L CB -0.151 41.650 42.059 -0.430 0.000 0.922 86 L HN -0.076 nan 8.230 nan 0.000 0.443 87 V N -0.236 119.690 119.914 0.019 0.000 2.490 87 V HA -0.207 3.915 4.120 0.004 0.000 0.250 87 V C 2.439 178.559 176.094 0.045 0.000 1.061 87 V CA 1.511 63.845 62.300 0.056 0.000 1.064 87 V CB -0.388 31.468 31.823 0.054 0.000 0.670 87 V HN 0.437 nan 8.190 nan 0.000 0.461 88 E N -1.279 118.934 120.200 0.021 0.000 2.102 88 E HA -0.115 4.238 4.350 0.004 0.000 0.190 88 E C 2.249 178.857 176.600 0.012 0.000 0.971 88 E CA 1.142 57.551 56.400 0.015 0.000 0.821 88 E CB -0.796 28.907 29.700 0.004 0.000 0.777 88 E HN 0.578 nan 8.360 nan 0.000 0.460 89 C N 0.999 120.299 119.300 0.000 0.000 2.388 89 C HA -0.144 4.318 4.460 0.004 0.000 0.277 89 C C 2.783 177.805 174.990 0.053 0.000 1.210 89 C CA 1.022 60.046 59.018 0.010 0.000 1.743 89 C CB -0.923 26.802 27.740 -0.025 0.000 2.047 89 C HN 0.184 nan 8.230 nan 0.000 0.458 90 V N 1.220 121.200 119.914 0.109 0.000 2.660 90 V HA -0.044 4.078 4.120 0.004 0.000 0.257 90 V C 1.630 177.759 176.094 0.059 0.000 1.088 90 V CA 2.173 64.544 62.300 0.118 0.000 1.106 90 V CB -1.509 30.416 31.823 0.170 0.000 0.686 90 V HN 0.811 nan 8.190 nan 0.000 0.481 105 P HA 0.175 nan 4.420 nan 0.000 0.269 105 P C -0.752 176.587 177.300 0.067 0.000 1.215 105 P CA -0.260 62.869 63.100 0.048 0.000 0.780 105 P CB 0.189 31.917 31.700 0.046 0.000 0.898 106 E N 3.138 123.382 120.200 0.074 0.000 2.324 106 E HA 0.150 4.502 4.350 0.004 0.000 0.271 106 E C -2.178 174.480 176.600 0.097 0.000 1.028 106 E CA -2.104 54.337 56.400 0.068 0.000 0.890 106 E CB -0.316 29.415 29.700 0.053 0.000 1.004 106 E HN 0.331 nan 8.360 nan 0.000 0.431 107 P HA 0.072 nan 4.420 nan 0.000 0.267 107 P C -0.592 176.727 177.300 0.032 0.000 1.205 107 P CA 0.161 63.310 63.100 0.083 0.000 0.765 107 P CB 0.631 32.363 31.700 0.054 0.000 0.828 108 R N 2.288 122.811 120.500 0.038 0.000 2.686 108 R HA 0.538 4.880 4.340 0.004 0.000 0.283 108 R C -0.344 175.739 176.300 -0.360 0.000 0.978 108 R CA -1.133 54.846 56.100 -0.202 0.000 0.897 108 R CB 1.828 31.938 30.300 -0.316 0.000 1.192 108 R HN 0.447 nan 8.270 nan 0.000 0.457 109 L N 3.086 124.020 121.223 -0.481 0.000 2.305 109 L HA 0.468 4.810 4.340 0.004 0.000 0.281 109 L C -0.750 175.680 176.870 -0.734 0.000 1.085 109 L CA -0.078 54.506 54.840 -0.426 0.000 0.813 109 L CB 0.310 42.213 42.059 -0.260 0.000 1.157 109 L HN 0.392 nan 8.230 nan 0.000 0.436 110 F N -0.404 119.516 119.950 -0.050 0.000 2.588 110 F HA 0.420 4.950 4.527 0.005 0.000 0.314 110 F C 0.706 176.496 175.800 -0.017 0.000 1.069 110 F CA -0.804 57.182 58.000 -0.023 0.000 0.931 110 F CB 2.043 41.072 39.000 0.049 0.000 1.260 110 F HN 0.438 nan 8.300 nan 0.000 0.465 111 T N -1.056 113.607 114.554 0.182 0.000 2.828 111 T HA 0.228 4.581 4.350 0.004 0.000 0.290 111 T C -2.134 172.695 174.700 0.215 0.000 1.019 111 T CA -1.481 60.706 62.100 0.144 0.000 1.031 111 T CB 1.200 70.140 68.868 0.120 0.000 1.001 111 T HN 0.272 nan 8.240 nan 0.000 0.531 112 P HA -0.179 nan 4.420 nan 0.000 0.215 112 P C 1.579 179.129 177.300 0.418 0.000 1.163 112 P CA 1.279 64.580 63.100 0.335 0.000 0.894 112 P CB 0.049 31.931 31.700 0.303 0.000 0.791 113 E N 0.095 120.466 120.200 0.284 0.000 2.058 113 E HA -0.255 4.097 4.350 0.004 0.000 0.194 113 E C 1.808 178.534 176.600 0.209 0.000 0.997 113 E CA 1.402 57.946 56.400 0.241 0.000 0.801 113 E CB -0.280 29.513 29.700 0.154 0.000 0.746 113 E HN 0.315 nan 8.360 nan 0.000 0.450 114 E N -0.378 119.932 120.200 0.183 0.000 2.106 114 E HA -0.170 4.182 4.350 0.004 0.000 0.192 114 E C 1.893 178.493 176.600 -0.001 0.000 0.984 114 E CA 1.004 57.482 56.400 0.129 0.000 0.806 114 E CB -0.266 29.569 29.700 0.226 0.000 0.750 114 E HN 0.302 nan 8.360 nan 0.000 0.458 115 F N 0.394 120.278 119.950 -0.109 0.000 2.146 115 F HA -0.155 4.374 4.527 0.004 0.000 0.298 115 F C 1.625 177.169 175.800 -0.426 0.000 1.096 115 F CA 1.240 59.002 58.000 -0.396 0.000 1.275 115 F CB -0.078 38.689 39.000 -0.389 0.000 1.008 115 F HN -0.106 nan 8.300 nan 0.000 0.480 116 F N 0.433 120.472 119.950 0.148 0.000 2.558 116 F HA 0.080 4.609 4.527 0.005 0.000 0.298 116 F C 2.504 178.338 175.800 0.057 0.000 1.119 116 F CA 0.875 58.935 58.000 0.101 0.000 1.451 116 F CB -0.641 38.438 39.000 0.130 0.000 1.091 116 F HN -0.080 nan 8.300 nan 0.000 0.563 117 R N 0.783 121.339 120.500 0.092 0.000 2.073 117 R HA -0.089 4.254 4.340 0.004 0.000 0.229 117 R C 2.115 178.384 176.300 -0.053 0.000 1.120 117 R CA 1.446 57.571 56.100 0.041 0.000 0.967 117 R CB -0.369 29.943 30.300 0.019 0.000 0.862 117 R HN 0.251 nan 8.270 nan 0.000 0.436 118 I N 0.443 120.887 120.570 -0.210 0.000 2.286 118 I HA -0.254 3.919 4.170 0.004 0.000 0.248 118 I C 2.137 178.129 176.117 -0.209 0.000 1.115 118 I CA 1.056 62.189 61.300 -0.278 0.000 1.392 118 I CB -0.339 37.370 38.000 -0.485 0.000 1.065 118 I HN 0.190 nan 8.210 nan 0.000 0.418 119 F N 2.355 122.057 119.950 -0.413 0.000 2.075 119 F HA -0.253 4.276 4.527 0.003 0.000 0.297 119 F C 2.408 178.192 175.800 -0.027 0.000 1.113 119 F CA 1.823 59.686 58.000 -0.228 0.000 1.218 119 F CB -0.418 38.459 39.000 -0.205 0.000 0.984 119 F HN 0.061 nan 8.300 nan 0.000 0.472 120 N N 0.361 119.199 118.700 0.229 0.000 2.289 120 N HA -0.182 4.560 4.740 0.004 0.000 0.184 120 N C 2.084 177.603 175.510 0.015 0.000 1.016 120 N CA 0.942 54.062 53.050 0.117 0.000 0.872 120 N CB -0.468 38.127 38.487 0.181 0.000 0.973 120 N HN 0.397 nan 8.380 nan 0.000 0.433 121 R N 0.823 121.328 120.500 0.007 0.000 2.073 121 R HA 0.054 4.397 4.340 0.004 0.000 0.229 121 R C 1.938 178.283 176.300 0.076 0.000 1.120 121 R CA 0.939 57.051 56.100 0.020 0.000 0.967 121 R CB 0.065 30.350 30.300 -0.025 0.000 0.862 121 R HN 0.090 nan 8.270 nan 0.000 0.436 122 S N 0.923 116.655 115.700 0.054 0.000 2.399 122 S HA -0.089 4.384 4.470 0.004 0.000 0.231 122 S C 1.835 176.486 174.600 0.084 0.000 1.022 122 S CA 0.772 59.057 58.200 0.142 0.000 0.983 122 S CB -0.085 63.168 63.200 0.088 0.000 0.803 122 S HN 0.219 nan 8.310 nan 0.000 0.480 123 I N 2.336 122.866 120.570 -0.068 0.000 2.286 123 I HA -0.099 4.074 4.170 0.004 0.000 0.245 123 I C 1.893 178.064 176.117 0.090 0.000 1.104 123 I CA 1.198 62.464 61.300 -0.057 0.000 1.397 123 I CB -1.236 36.598 38.000 -0.277 0.000 1.072 123 I HN 0.212 nan 8.210 nan 0.000 0.417 124 D N 0.970 121.396 120.400 0.043 0.000 2.219 124 D HA -0.047 4.595 4.640 0.004 0.000 0.205 124 D C 2.061 178.376 176.300 0.025 0.000 0.970 124 D CA 1.103 55.131 54.000 0.047 0.000 0.851 124 D CB 0.155 40.973 40.800 0.030 0.000 0.943 124 D HN 0.255 nan 8.370 nan 0.000 0.488 125 A N -0.220 122.577 122.820 -0.038 0.000 2.259 125 A HA -0.105 4.217 4.320 0.004 0.000 0.212 125 A C 1.507 178.784 177.584 -0.512 0.000 1.178 125 A CA 0.635 52.497 52.037 -0.292 0.000 0.734 125 A CB -0.678 18.066 19.000 -0.426 0.000 0.774 125 A HN 0.112 nan 8.150 nan 0.000 0.481 126 F N -0.393 119.451 119.950 -0.176 0.000 2.446 126 F HA 0.137 4.666 4.527 0.003 0.000 0.292 126 F C 2.664 178.544 175.800 0.134 0.000 1.096 126 F CA 1.152 59.184 58.000 0.053 0.000 1.438 126 F CB -0.336 38.727 39.000 0.105 0.000 1.107 126 F HN 0.251 nan 8.300 nan 0.000 0.546 127 K N 0.810 121.341 120.400 0.219 0.000 1.973 127 K HA -0.183 4.140 4.320 0.004 0.000 0.212 127 K C 0.773 177.438 176.600 0.109 0.000 1.047 127 K CA 1.840 58.211 56.287 0.139 0.000 0.937 127 K CB -1.943 30.607 32.500 0.084 0.000 0.721 127 K HN 0.517 nan 8.250 nan 0.000 0.440 128 D N -0.757 119.669 120.400 0.043 0.000 2.767 128 D HA 0.239 4.882 4.640 0.004 0.000 0.231 128 D C -0.609 175.670 176.300 -0.036 0.000 1.105 128 D CA -0.500 53.505 54.000 0.008 0.000 1.024 128 D CB -0.770 40.021 40.800 -0.014 0.000 1.123 128 D HN 0.208 nan 8.370 nan 0.000 0.470 129 F N 1.327 121.250 119.950 -0.045 0.000 2.408 129 F HA 0.436 4.965 4.527 0.004 0.000 0.344 129 F C -0.205 175.557 175.800 -0.064 0.000 1.112 129 F CA -1.222 56.729 58.000 -0.082 0.000 1.096 129 F CB 1.313 40.264 39.000 -0.082 0.000 1.129 129 F HN -0.011 nan 8.300 nan 0.000 0.486 130 V N 4.401 124.463 119.914 0.248 0.000 2.876 130 V HA 0.387 4.510 4.120 0.004 0.000 0.312 130 V C -0.452 175.705 176.094 0.104 0.000 1.085 130 V CA -1.354 61.019 62.300 0.122 0.000 0.945 130 V CB 1.625 33.474 31.823 0.042 0.000 1.017 130 V HN 0.411 nan 8.190 nan 0.000 0.428 131 V N 2.625 122.546 119.914 0.011 0.000 2.681 131 V HA 0.037 4.159 4.120 0.004 0.000 0.306 131 V C 1.711 177.715 176.094 -0.149 0.000 1.077 131 V CA 1.095 63.358 62.300 -0.062 0.000 1.224 131 V CB 0.486 32.270 31.823 -0.065 0.000 0.879 131 V HN 1.198 nan 8.190 nan 0.000 0.494 132 A N 4.177 126.828 122.820 -0.281 0.000 1.972 132 A HA -0.083 4.240 4.320 0.004 0.000 0.219 132 A C 2.372 179.714 177.584 -0.403 0.000 1.169 132 A CA 1.991 53.630 52.037 -0.664 0.000 0.635 132 A CB -0.693 17.912 19.000 -0.658 0.000 0.810 132 A HN 1.144 nan 8.150 nan 0.000 0.446 133 S N -0.182 115.392 115.700 -0.210 0.000 2.436 133 S HA -0.050 4.422 4.470 0.004 0.000 0.228 133 S C 1.702 176.249 174.600 -0.089 0.000 1.014 133 S CA 1.121 59.249 58.200 -0.121 0.000 0.950 133 S CB -0.234 62.914 63.200 -0.085 0.000 0.784 133 S HN 0.673 nan 8.310 nan 0.000 0.504 134 E N 0.875 121.020 120.200 -0.092 0.000 2.489 134 E HA 0.028 4.381 4.350 0.004 0.000 0.193 134 E C 1.512 178.085 176.600 -0.044 0.000 1.057 134 E CA 0.731 57.098 56.400 -0.056 0.000 0.866 134 E CB 0.278 29.952 29.700 -0.043 0.000 0.916 134 E HN 0.819 nan 8.360 nan 0.000 0.500 135 T N -2.180 112.337 114.554 -0.063 0.000 2.437 135 T HA 0.297 4.650 4.350 0.004 0.000 0.186 135 T C 0.775 175.489 174.700 0.023 0.000 0.692 135 T CA -0.452 61.645 62.100 -0.006 0.000 1.890 135 T CB 0.658 69.547 68.868 0.036 0.000 3.035 135 T HN -0.127 nan 8.240 nan 0.000 0.386 136 S N 1.413 117.165 115.700 0.087 0.000 2.661 136 S HA 0.562 5.034 4.470 0.004 0.000 0.285 136 S C -0.932 173.751 174.600 0.139 0.000 1.138 136 S CA -0.745 57.507 58.200 0.087 0.000 0.855 136 S CB 1.674 64.920 63.200 0.077 0.000 1.136 136 S HN 0.936 nan 8.310 nan 0.000 0.484 137 D N -0.455 119.999 120.400 0.089 0.000 2.228 137 D HA 0.070 4.713 4.640 0.004 0.000 0.259 137 D C 0.150 176.493 176.300 0.072 0.000 1.249 137 D CA -0.301 53.751 54.000 0.087 0.000 0.997 137 D CB -0.248 40.581 40.800 0.049 0.000 1.151 137 D HN 0.437 nan 8.370 nan 0.000 0.536 138 c N -0.367 118.253 118.600 0.034 0.000 2.969 138 c HA 0.431 5.003 4.570 0.004 0.000 0.260 138 c C -0.374 173.715 174.090 -0.001 0.000 1.618 138 c CA -0.591 55.733 56.329 -0.008 0.000 1.774 138 c CB -1.115 41.366 42.510 -0.048 0.000 3.063 138 c HN 0.351 nan 8.230 nan 0.000 0.506 139 V N 0.058 119.978 119.914 0.010 0.000 2.581 139 V HA 0.579 4.701 4.120 0.004 0.000 0.303 139 V C 0.589 176.688 176.094 0.009 0.000 1.041 139 V CA -0.374 61.931 62.300 0.008 0.000 0.907 139 V CB 1.418 33.247 31.823 0.010 0.000 0.994 139 V HN 0.101 nan 8.190 nan 0.000 0.442 140 V N 1.301 121.218 119.914 0.006 0.000 2.695 140 V HA 0.327 4.450 4.120 0.004 0.000 0.230 140 V C 0.711 176.809 176.094 0.007 0.000 1.110 140 V CA 0.911 63.215 62.300 0.007 0.000 1.159 140 V CB -0.193 31.632 31.823 0.003 0.000 0.875 140 V HN 1.103 nan 8.190 nan 0.000 0.502 141 S N 0.000 115.704 115.700 0.006 0.000 2.498 141 S HA 0.000 4.473 4.470 0.004 0.000 0.327 141 S CA 0.000 58.204 58.200 0.006 0.000 1.107 141 S CB 0.000 63.204 63.200 0.006 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517