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 2z0r_1_C DATA FIRST_RESID 4 DATA SEQUENCE DLSGTWYVLE GDPGEHLVVE ALGERLSGIW TSRELAEAFL AHHPHLGXRV DATA SEQUENCE SALESRALKE AYLRALGXLQ VEAVXVDYRP GTHRAQVARV KDLLEEVR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.378 176.300 0.130 0.000 2.045 4 D CA 0.000 54.047 54.000 0.078 0.000 0.868 4 D CB 0.000 40.840 40.800 0.067 0.000 0.688 5 L N 0.331 121.635 121.223 0.136 0.000 2.610 5 L HA 0.052 4.392 4.340 0.000 0.000 0.232 5 L C 2.086 179.213 176.870 0.428 0.000 1.149 5 L CA 0.829 55.843 54.840 0.290 0.000 0.872 5 L CB -1.506 40.653 42.059 0.168 0.000 0.992 5 L HN 0.480 nan 8.230 nan 0.000 0.447 6 S N -0.568 115.262 115.700 0.217 0.000 2.470 6 S HA 0.106 4.576 4.470 0.000 0.000 0.225 6 S C 1.284 175.918 174.600 0.057 0.000 1.006 6 S CA 0.439 58.711 58.200 0.120 0.000 0.934 6 S CB 0.151 63.394 63.200 0.071 0.000 0.778 6 S HN 0.493 nan 8.310 nan 0.000 0.517 7 G N 0.266 109.129 108.800 0.104 0.000 2.509 7 G HA2 0.374 4.334 3.960 0.000 0.000 0.269 7 G HA3 0.374 4.334 3.960 0.000 0.000 0.269 7 G C -0.573 174.321 174.900 -0.010 0.000 1.416 7 G CA -0.381 44.750 45.100 0.051 0.000 1.052 7 G HN 0.294 nan 8.290 nan 0.000 0.542 8 T N 1.054 115.592 114.554 -0.026 0.000 2.888 8 T HA 0.143 4.493 4.350 0.000 0.000 0.301 8 T C -0.764 173.864 174.700 -0.119 0.000 1.001 8 T CA 0.400 62.383 62.100 -0.195 0.000 1.147 8 T CB 0.209 68.925 68.868 -0.252 0.000 0.931 8 T HN 0.248 nan 8.240 nan 0.000 0.541 9 W N 3.199 124.272 121.300 -0.378 0.000 2.417 9 W HA 0.431 5.091 4.660 0.000 0.000 0.317 9 W C -0.643 175.570 176.519 -0.510 0.000 1.121 9 W CA -1.467 55.696 57.345 -0.304 0.000 1.208 9 W CB -0.105 29.226 29.460 -0.216 0.000 1.253 9 W HN 0.585 nan 8.180 nan 0.000 0.533 10 Y N 2.292 122.734 120.300 0.236 0.000 2.328 10 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 10 Y C 0.532 176.562 175.900 0.216 0.000 0.966 10 Y CA -1.018 57.183 58.100 0.170 0.000 1.136 10 Y CB 1.193 39.750 38.460 0.163 0.000 1.170 10 Y HN 0.204 nan 8.280 nan 0.000 0.470 11 V N 0.898 120.932 119.914 0.200 0.000 3.164 11 V HA 0.717 4.837 4.120 0.000 0.000 0.313 11 V C -1.406 174.800 176.094 0.187 0.000 1.188 11 V CA -1.253 61.161 62.300 0.189 0.000 1.058 11 V CB 2.157 33.859 31.823 -0.203 0.000 1.110 11 V HN 0.464 nan 8.190 nan 0.000 0.453 12 L N 1.937 123.307 121.223 0.244 0.000 2.334 12 L HA 0.806 5.146 4.340 0.000 0.000 0.276 12 L C -0.217 176.813 176.870 0.267 0.000 1.014 12 L CA 0.194 55.153 54.840 0.199 0.000 0.815 12 L CB 1.490 43.661 42.059 0.188 0.000 1.268 12 L HN 1.107 nan 8.230 nan 0.000 0.428 13 E N 1.038 121.339 120.200 0.169 0.000 2.363 13 E HA 0.586 4.936 4.350 0.000 0.000 0.281 13 E C -0.707 175.916 176.600 0.037 0.000 0.953 13 E CA -0.717 55.739 56.400 0.095 0.000 0.778 13 E CB 1.055 30.767 29.700 0.020 0.000 1.220 13 E HN 0.508 nan 8.360 nan 0.000 0.431 14 G N 2.142 110.946 108.800 0.006 0.000 2.908 14 G HA2 0.072 4.032 3.960 0.000 0.000 0.188 14 G HA3 0.072 4.032 3.960 0.000 0.000 0.188 14 G C 0.030 174.924 174.900 -0.010 0.000 1.903 14 G CA 0.046 45.153 45.100 0.011 0.000 0.883 14 G HN 0.608 nan 8.290 nan 0.000 0.515 15 D N 1.327 121.716 120.400 -0.017 0.000 2.384 15 D HA 0.269 4.909 4.640 0.000 0.000 0.244 15 D C -2.228 174.043 176.300 -0.048 0.000 1.251 15 D CA -0.811 53.177 54.000 -0.020 0.000 0.961 15 D CB 0.167 40.960 40.800 -0.012 0.000 1.116 15 D HN -0.094 nan 8.370 nan 0.000 0.484 16 P HA 0.061 nan 4.420 nan 0.000 0.258 16 P C 0.723 177.976 177.300 -0.080 0.000 1.187 16 P CA 0.908 63.983 63.100 -0.042 0.000 0.767 16 P CB 0.244 31.937 31.700 -0.012 0.000 0.770 17 G N 2.812 111.511 108.800 -0.168 0.000 2.234 17 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 17 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 17 G C 0.354 175.047 174.900 -0.345 0.000 0.987 17 G CA 0.078 45.039 45.100 -0.232 0.000 0.625 17 G HN 0.621 nan 8.290 nan 0.000 0.532 18 E N 1.888 121.935 120.200 -0.254 0.000 1.791 18 E HA 0.255 4.605 4.350 0.000 0.000 0.263 18 E C 0.089 176.599 176.600 -0.151 0.000 1.213 18 E CA -0.576 55.744 56.400 -0.133 0.000 0.991 18 E CB -0.175 29.493 29.700 -0.052 0.000 1.068 18 E HN 0.511 nan 8.360 nan 0.000 0.417 19 H N 2.673 121.806 119.070 0.104 0.000 2.482 19 H HA 0.121 4.677 4.556 0.000 0.000 0.344 19 H C 0.007 175.408 175.328 0.121 0.000 1.151 19 H CA -0.757 55.377 56.048 0.143 0.000 1.300 19 H CB 1.220 31.099 29.762 0.196 0.000 1.494 19 H HN 0.437 nan 8.280 nan 0.000 0.542 20 L N 2.931 124.324 121.223 0.285 0.000 2.462 20 L HA 0.057 4.397 4.340 0.000 0.000 0.272 20 L C -0.660 176.305 176.870 0.158 0.000 1.166 20 L CA 0.183 55.144 54.840 0.203 0.000 0.880 20 L CB 0.083 42.278 42.059 0.227 0.000 1.142 20 L HN 0.276 nan 8.230 nan 0.000 0.473 21 V N 6.315 126.295 119.914 0.111 0.000 2.444 21 V HA 0.486 4.606 4.120 0.000 0.000 0.294 21 V C -0.358 175.765 176.094 0.049 0.000 1.022 21 V CA -0.659 61.679 62.300 0.064 0.000 0.850 21 V CB 1.785 33.639 31.823 0.051 0.000 0.992 21 V HN 0.522 nan 8.190 nan 0.000 0.426 22 V N 4.086 124.011 119.914 0.019 0.000 2.555 22 V HA 0.456 4.576 4.120 0.000 0.000 0.302 22 V C -0.145 175.941 176.094 -0.013 0.000 1.038 22 V CA -0.667 61.641 62.300 0.012 0.000 0.887 22 V CB 2.174 33.996 31.823 -0.001 0.000 0.991 22 V HN 0.903 nan 8.190 nan 0.000 0.434 23 E N 2.885 123.083 120.200 -0.002 0.000 2.055 23 E HA 0.709 5.059 4.350 0.000 0.000 0.274 23 E C -0.420 176.171 176.600 -0.015 0.000 0.949 23 E CA -0.108 56.286 56.400 -0.011 0.000 0.775 23 E CB 1.509 31.209 29.700 0.000 0.000 1.097 23 E HN 0.875 nan 8.360 nan 0.000 0.404 24 A N 2.705 125.505 122.820 -0.034 0.000 2.610 24 A HA 0.465 4.785 4.320 0.000 0.000 0.291 24 A C -0.291 177.267 177.584 -0.043 0.000 1.086 24 A CA -0.726 51.289 52.037 -0.036 0.000 0.677 24 A CB 0.720 19.687 19.000 -0.055 0.000 1.278 24 A HN 0.663 nan 8.150 nan 0.000 0.414 25 L N -0.023 121.182 121.223 -0.031 0.000 3.839 25 L HA -0.305 4.035 4.340 0.000 0.000 0.416 25 L C 1.354 178.207 176.870 -0.028 0.000 1.195 25 L CA 0.976 55.798 54.840 -0.029 0.000 0.946 25 L CB -1.829 40.204 42.059 -0.043 0.000 1.891 25 L HN 2.454 nan 8.230 nan 0.000 0.963 26 G N -0.540 108.247 108.800 -0.022 0.000 2.159 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 26 G C 0.130 175.015 174.900 -0.024 0.000 0.977 26 G CA 0.909 45.997 45.100 -0.020 0.000 0.652 26 G HN 0.883 nan 8.290 nan 0.000 0.531 27 E N -1.701 118.480 120.200 -0.032 0.000 2.449 27 E HA 0.615 4.965 4.350 0.000 0.000 0.278 27 E C -0.694 175.882 176.600 -0.040 0.000 1.059 27 E CA -1.398 54.981 56.400 -0.035 0.000 0.854 27 E CB 0.680 30.355 29.700 -0.041 0.000 1.465 27 E HN 0.163 nan 8.360 nan 0.000 0.462 28 R N 0.959 121.435 120.500 -0.040 0.000 2.248 28 R HA 0.412 4.752 4.340 0.000 0.000 0.328 28 R C -0.534 175.730 176.300 -0.060 0.000 1.067 28 R CA -0.108 55.968 56.100 -0.039 0.000 0.924 28 R CB 0.257 30.538 30.300 -0.031 0.000 1.013 28 R HN 0.305 nan 8.270 nan 0.000 0.454 29 L N 0.968 122.150 121.223 -0.068 0.000 2.333 29 L HA 0.522 4.862 4.340 0.000 0.000 0.269 29 L C 0.198 177.015 176.870 -0.088 0.000 1.010 29 L CA -0.629 54.151 54.840 -0.100 0.000 0.818 29 L CB 2.074 44.052 42.059 -0.134 0.000 1.306 29 L HN 0.522 nan 8.230 nan 0.000 0.430 30 S N -0.233 115.401 115.700 -0.109 0.000 2.823 30 S HA 0.898 5.368 4.470 0.000 0.000 0.316 30 S C -0.626 173.875 174.600 -0.164 0.000 1.116 30 S CA -0.256 57.907 58.200 -0.062 0.000 0.911 30 S CB 1.960 65.149 63.200 -0.017 0.000 1.276 30 S HN 0.769 nan 8.310 nan 0.000 0.565 31 G N 0.494 109.208 108.800 -0.144 0.000 2.638 31 G HA2 0.714 4.674 3.960 0.000 0.000 0.302 31 G HA3 0.714 4.674 3.960 0.000 0.000 0.302 31 G C -1.753 172.813 174.900 -0.556 0.000 1.365 31 G CA -0.470 44.297 45.100 -0.556 0.000 0.987 31 G HN 0.646 nan 8.290 nan 0.000 0.495 32 I N 1.117 121.170 120.570 -0.863 0.000 2.498 32 I HA 0.455 4.625 4.170 0.000 0.000 0.290 32 I C -0.857 174.850 176.117 -0.684 0.000 1.032 32 I CA -0.793 60.173 61.300 -0.557 0.000 1.073 32 I CB 2.290 39.924 38.000 -0.609 0.000 1.251 32 I HN 0.339 nan 8.210 nan 0.000 0.426 33 W N 4.323 125.585 121.300 -0.064 0.000 2.702 33 W HA 0.269 4.929 4.660 0.000 0.000 0.331 33 W C 0.468 177.088 176.519 0.168 0.000 1.049 33 W CA -0.577 56.780 57.345 0.021 0.000 1.230 33 W CB 2.140 31.617 29.460 0.029 0.000 1.408 33 W HN 0.410 nan 8.180 nan 0.000 0.492 34 T N 1.213 115.938 114.554 0.284 0.000 3.148 34 T HA -0.034 4.316 4.350 0.000 0.000 0.253 34 T C 0.523 175.428 174.700 0.342 0.000 1.134 34 T CA 0.774 63.054 62.100 0.300 0.000 1.051 34 T CB -0.097 68.865 68.868 0.157 0.000 0.959 34 T HN 0.340 nan 8.240 nan 0.000 0.525 35 S N -0.148 115.706 115.700 0.256 0.000 2.543 35 S HA 0.527 4.997 4.470 0.000 0.000 0.271 35 S C 0.320 174.628 174.600 -0.487 0.000 1.148 35 S CA -0.967 57.187 58.200 -0.077 0.000 0.914 35 S CB 2.010 65.200 63.200 -0.016 0.000 1.096 35 S HN -0.047 nan 8.310 nan 0.000 0.471 36 R N 2.130 121.973 120.500 -1.095 0.000 2.127 36 R HA -0.060 4.280 4.340 0.000 0.000 0.238 36 R C 1.464 177.521 176.300 -0.404 0.000 1.134 36 R CA 2.439 57.962 56.100 -0.961 0.000 0.975 36 R CB -0.825 29.030 30.300 -0.741 0.000 0.865 36 R HN 0.879 nan 8.270 nan 0.000 0.447 37 E N -0.210 119.824 120.200 -0.278 0.000 2.072 37 E HA -0.119 4.231 4.350 0.000 0.000 0.191 37 E C 1.933 178.442 176.600 -0.152 0.000 0.985 37 E CA 1.519 57.817 56.400 -0.169 0.000 0.801 37 E CB -0.155 29.480 29.700 -0.108 0.000 0.750 37 E HN 0.287 nan 8.360 nan 0.000 0.452 38 L N 0.298 121.456 121.223 -0.108 0.000 2.056 38 L HA -0.122 4.218 4.340 0.000 0.000 0.207 38 L C 2.495 179.178 176.870 -0.312 0.000 1.078 38 L CA 0.954 55.765 54.840 -0.049 0.000 0.749 38 L CB -0.499 41.677 42.059 0.195 0.000 0.901 38 L HN 0.182 nan 8.230 nan 0.000 0.433 39 A N -0.107 122.453 122.820 -0.433 0.000 1.933 39 A HA -0.210 4.110 4.320 0.000 0.000 0.218 39 A C 2.151 179.433 177.584 -0.503 0.000 1.175 39 A CA 1.548 53.098 52.037 -0.812 0.000 0.628 39 A CB -0.364 18.424 19.000 -0.353 0.000 0.814 39 A HN 0.439 nan 8.150 nan 0.000 0.444 40 E N -0.362 119.653 120.200 -0.308 0.000 2.072 40 E HA -0.066 4.284 4.350 0.000 0.000 0.191 40 E C 2.347 178.806 176.600 -0.235 0.000 0.985 40 E CA 0.807 57.074 56.400 -0.221 0.000 0.801 40 E CB -0.255 29.343 29.700 -0.170 0.000 0.750 40 E HN 0.617 nan 8.360 nan 0.000 0.452 41 A N 1.092 123.758 122.820 -0.256 0.000 1.902 41 A HA -0.196 4.124 4.320 0.000 0.000 0.217 41 A C 1.976 179.271 177.584 -0.481 0.000 1.181 41 A CA 1.114 52.941 52.037 -0.350 0.000 0.623 41 A CB -0.746 18.099 19.000 -0.259 0.000 0.818 41 A HN 0.331 nan 8.150 nan 0.000 0.443 42 F N 0.292 119.982 119.950 -0.433 0.000 2.102 42 F HA -0.158 4.369 4.527 0.000 0.000 0.298 42 F C 1.972 177.691 175.800 -0.135 0.000 1.105 42 F CA 1.815 59.657 58.000 -0.263 0.000 1.239 42 F CB -0.256 38.468 39.000 -0.461 0.000 0.991 42 F HN 0.193 nan 8.300 nan 0.000 0.474 43 L N -0.033 121.092 121.223 -0.164 0.000 2.042 43 L HA -0.216 4.124 4.340 0.000 0.000 0.210 43 L C 2.557 179.329 176.870 -0.163 0.000 1.076 43 L CA 1.585 56.343 54.840 -0.137 0.000 0.749 43 L CB -0.878 41.120 42.059 -0.103 0.000 0.893 43 L HN 0.323 nan 8.230 nan 0.000 0.432 44 A N -1.089 121.611 122.820 -0.200 0.000 1.978 44 A HA -0.257 4.063 4.320 0.000 0.000 0.220 44 A C 1.768 179.311 177.584 -0.069 0.000 1.170 44 A CA 1.627 53.577 52.037 -0.145 0.000 0.636 44 A CB -0.921 17.984 19.000 -0.158 0.000 0.810 44 A HN 0.697 nan 8.150 nan 0.000 0.448 45 H N -2.645 116.290 119.070 -0.225 0.000 2.539 45 H HA 0.088 4.644 4.556 0.000 0.000 0.267 45 H C -0.258 174.655 175.328 -0.692 0.000 0.982 45 H CA 0.145 55.971 56.048 -0.370 0.000 1.146 45 H CB 0.149 29.714 29.762 -0.328 0.000 1.382 45 H HN 0.635 nan 8.280 nan 0.000 0.577 46 H N -0.178 118.709 119.070 -0.304 0.000 2.379 46 H HA 0.218 4.774 4.556 0.000 0.000 0.229 46 H C -2.431 172.754 175.328 -0.240 0.000 1.423 46 H CA -1.767 54.098 56.048 -0.305 0.000 1.375 46 H CB 0.430 29.910 29.762 -0.471 0.000 1.592 46 H HN 0.247 nan 8.280 nan 0.000 0.507 47 P HA 0.053 nan 4.420 nan 0.000 0.273 47 P C -0.069 177.002 177.300 -0.381 0.000 1.250 47 P CA -0.121 62.721 63.100 -0.429 0.000 0.793 47 P CB 0.567 31.788 31.700 -0.799 0.000 1.011 48 H N -1.732 117.343 119.070 0.008 0.000 2.861 48 H HA -0.130 4.426 4.556 0.000 0.000 0.289 48 H C 0.345 175.690 175.328 0.029 0.000 1.176 48 H CA 0.491 56.547 56.048 0.014 0.000 1.146 48 H CB -2.432 27.334 29.762 0.007 0.000 1.330 48 H HN 0.323 nan 8.280 nan 0.000 0.379 49 L N -0.783 120.506 121.223 0.110 0.000 2.766 49 L HA 0.370 4.710 4.340 0.000 0.000 0.242 49 L C 1.564 178.484 176.870 0.083 0.000 1.136 49 L CA 0.359 55.259 54.840 0.099 0.000 0.933 49 L CB 0.651 42.771 42.059 0.102 0.000 1.241 49 L HN 0.557 nan 8.230 nan 0.000 0.522 53 V N 0.116 120.047 119.914 0.029 0.000 2.617 53 V HA 0.789 4.909 4.120 0.000 0.000 0.298 53 V C -0.430 175.719 176.094 0.091 0.000 1.048 53 V CA 0.081 62.414 62.300 0.054 0.000 0.964 53 V CB 1.818 33.654 31.823 0.021 0.000 1.004 53 V HN 0.722 nan 8.190 nan 0.000 0.466 54 S N 3.942 119.713 115.700 0.118 0.000 2.548 54 S HA 0.876 5.346 4.470 0.000 0.000 0.286 54 S C -0.310 174.343 174.600 0.087 0.000 1.098 54 S CA -0.181 58.078 58.200 0.098 0.000 0.930 54 S CB 1.700 64.951 63.200 0.085 0.000 1.070 54 S HN 1.490 nan 8.310 nan 0.000 0.480 55 A N 2.442 125.286 122.820 0.039 0.000 2.292 55 A HA 0.754 5.074 4.320 0.000 0.000 0.319 55 A C -0.698 176.786 177.584 -0.166 0.000 1.206 55 A CA -0.654 51.302 52.037 -0.135 0.000 0.835 55 A CB 0.108 19.068 19.000 -0.066 0.000 1.164 55 A HN 0.810 nan 8.150 nan 0.000 0.505 56 L N 3.091 124.159 121.223 -0.259 0.000 2.435 56 L HA 0.305 4.645 4.340 0.000 0.000 0.253 56 L C 0.189 176.880 176.870 -0.298 0.000 1.087 56 L CA -0.385 54.328 54.840 -0.212 0.000 0.950 56 L CB 0.677 42.635 42.059 -0.169 0.000 1.304 56 L HN 0.853 nan 8.230 nan 0.000 0.453 57 E N 0.183 120.243 120.200 -0.233 0.000 2.033 57 E HA -0.052 4.298 4.350 0.000 0.000 0.189 57 E C 1.046 177.515 176.600 -0.219 0.000 0.979 57 E CA 0.551 56.820 56.400 -0.218 0.000 0.802 57 E CB -0.039 29.581 29.700 -0.133 0.000 0.763 57 E HN 0.552 nan 8.360 nan 0.000 0.449 58 S N 1.376 116.975 115.700 -0.169 0.000 2.564 58 S HA 0.094 4.564 4.470 0.000 0.000 0.278 58 S C 1.073 175.551 174.600 -0.204 0.000 1.333 58 S CA -0.575 57.534 58.200 -0.153 0.000 1.048 58 S CB 1.246 64.387 63.200 -0.099 0.000 0.900 58 S HN 0.376 nan 8.310 nan 0.000 0.505 59 R N 1.343 121.725 120.500 -0.197 0.000 2.328 59 R HA 0.039 4.379 4.340 0.000 0.000 0.207 59 R C 1.639 177.848 176.300 -0.152 0.000 1.056 59 R CA 1.038 57.002 56.100 -0.226 0.000 1.016 59 R CB -0.730 29.463 30.300 -0.178 0.000 0.872 59 R HN 0.683 nan 8.270 nan 0.000 0.471 60 A N 1.532 124.288 122.820 -0.107 0.000 1.930 60 A HA 0.088 4.408 4.320 0.000 0.000 0.215 60 A C 2.128 179.684 177.584 -0.046 0.000 1.176 60 A CA 0.490 52.491 52.037 -0.061 0.000 0.632 60 A CB -0.188 18.786 19.000 -0.044 0.000 0.819 60 A HN 0.302 nan 8.150 nan 0.000 0.445 61 L N -0.760 120.421 121.223 -0.069 0.000 2.217 61 L HA -0.110 4.230 4.340 0.000 0.000 0.211 61 L C 2.428 179.290 176.870 -0.012 0.000 1.107 61 L CA 1.097 55.917 54.840 -0.034 0.000 0.783 61 L CB -0.246 41.776 42.059 -0.062 0.000 0.919 61 L HN 0.351 nan 8.230 nan 0.000 0.442 62 K N -0.203 120.125 120.400 -0.120 0.000 2.062 62 K HA -0.125 4.195 4.320 0.000 0.000 0.205 62 K C 1.958 178.610 176.600 0.087 0.000 1.051 62 K CA 1.001 57.216 56.287 -0.119 0.000 0.941 62 K CB 0.008 32.129 32.500 -0.631 0.000 0.719 62 K HN 0.286 nan 8.250 nan 0.000 0.440 63 E N 0.627 120.834 120.200 0.011 0.000 2.106 63 E HA -0.156 4.194 4.350 0.000 0.000 0.192 63 E C 2.062 178.699 176.600 0.062 0.000 0.984 63 E CA 0.967 57.392 56.400 0.043 0.000 0.806 63 E CB -0.049 29.654 29.700 0.005 0.000 0.750 63 E HN 0.297 nan 8.360 nan 0.000 0.458 64 A N 0.809 123.671 122.820 0.070 0.000 1.933 64 A HA -0.207 4.113 4.320 0.000 0.000 0.218 64 A C 2.004 179.659 177.584 0.119 0.000 1.175 64 A CA 1.258 53.344 52.037 0.082 0.000 0.628 64 A CB -0.640 18.412 19.000 0.086 0.000 0.814 64 A HN 0.380 nan 8.150 nan 0.000 0.444 65 Y N 0.516 120.839 120.300 0.038 0.000 2.200 65 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 65 Y C 1.836 177.730 175.900 -0.011 0.000 1.137 65 Y CA 1.590 59.690 58.100 0.000 0.000 1.163 65 Y CB -0.305 38.174 38.460 0.031 0.000 0.988 65 Y HN 0.196 nan 8.280 nan 0.000 0.518 66 L N -0.282 120.903 121.223 -0.063 0.000 2.201 66 L HA -0.161 4.179 4.340 0.000 0.000 0.212 66 L C 2.347 179.132 176.870 -0.141 0.000 1.105 66 L CA 0.779 55.533 54.840 -0.143 0.000 0.775 66 L CB -0.429 41.666 42.059 0.058 0.000 0.913 66 L HN 0.102 nan 8.230 nan 0.000 0.440 67 R N 0.184 120.640 120.500 -0.073 0.000 2.093 67 R HA 0.071 4.411 4.340 0.000 0.000 0.224 67 R C 2.319 178.579 176.300 -0.067 0.000 1.101 67 R CA 1.155 57.224 56.100 -0.050 0.000 0.979 67 R CB -0.910 29.385 30.300 -0.009 0.000 0.877 67 R HN 0.266 nan 8.270 nan 0.000 0.441 68 A N 1.465 124.238 122.820 -0.079 0.000 1.902 68 A HA -0.090 4.230 4.320 0.000 0.000 0.217 68 A C 2.321 179.837 177.584 -0.113 0.000 1.181 68 A CA 1.068 53.083 52.037 -0.037 0.000 0.623 68 A CB -0.585 18.454 19.000 0.064 0.000 0.818 68 A HN 0.167 nan 8.150 nan 0.000 0.443 69 L N -0.321 120.727 121.223 -0.292 0.000 2.042 69 L HA -0.097 4.243 4.340 0.000 0.000 0.210 69 L C 2.058 178.842 176.870 -0.143 0.000 1.076 69 L CA 0.555 55.227 54.840 -0.279 0.000 0.749 69 L CB -1.365 40.449 42.059 -0.410 0.000 0.893 69 L HN 0.513 nan 8.230 nan 0.000 0.432 73 Q N 1.650 121.432 119.800 -0.030 0.000 2.463 73 Q HA -0.146 4.194 4.340 0.000 0.000 0.299 73 Q C -1.034 174.940 176.000 -0.044 0.000 1.353 73 Q CA 0.504 56.286 55.803 -0.034 0.000 0.828 73 Q CB -1.382 27.343 28.738 -0.021 0.000 1.157 73 Q HN 0.264 nan 8.270 nan 0.000 0.436 74 V N 1.388 121.263 119.914 -0.065 0.000 2.357 74 V HA 0.219 4.339 4.120 0.000 0.000 0.284 74 V C 1.068 177.105 176.094 -0.094 0.000 1.018 74 V CA -0.128 62.123 62.300 -0.081 0.000 0.841 74 V CB 1.707 33.468 31.823 -0.103 0.000 0.991 74 V HN 0.305 nan 8.190 nan 0.000 0.437 75 E N 3.230 123.381 120.200 -0.081 0.000 2.481 75 E HA 0.505 4.855 4.350 0.000 0.000 0.198 75 E C 0.356 176.903 176.600 -0.089 0.000 1.027 75 E CA 0.194 56.547 56.400 -0.078 0.000 0.900 75 E CB 1.213 30.878 29.700 -0.058 0.000 0.993 75 E HN 0.748 nan 8.360 nan 0.000 0.482 76 A N 0.409 123.167 122.820 -0.104 0.000 2.594 76 A HA 0.727 5.047 4.320 0.000 0.000 0.291 76 A C -1.229 176.266 177.584 -0.148 0.000 1.105 76 A CA -0.564 51.403 52.037 -0.118 0.000 0.694 76 A CB 2.042 20.981 19.000 -0.102 0.000 1.291 76 A HN 0.008 nan 8.150 nan 0.000 0.410 80 D N 1.814 121.879 120.400 -0.558 0.000 2.689 80 D HA -0.219 4.421 4.640 0.000 0.000 0.237 80 D C -0.341 175.930 176.300 -0.049 0.000 1.148 80 D CA 1.014 54.860 54.000 -0.257 0.000 0.656 80 D CB -0.519 40.249 40.800 -0.054 0.000 1.050 80 D HN 0.688 nan 8.370 nan 0.000 0.426 81 Y N 1.400 121.561 120.300 -0.232 0.000 2.411 81 Y HA 0.326 4.876 4.550 0.000 0.000 0.333 81 Y C 1.175 177.266 175.900 0.318 0.000 1.186 81 Y CA 0.249 58.362 58.100 0.022 0.000 1.381 81 Y CB 0.602 39.027 38.460 -0.058 0.000 1.273 81 Y HN 0.250 nan 8.280 nan 0.000 0.546 82 R N 3.696 123.979 120.500 -0.362 0.000 2.774 82 R HA 0.342 4.682 4.340 0.000 0.000 0.279 82 R C -2.895 173.207 176.300 -0.330 0.000 1.022 82 R CA -1.605 54.420 56.100 -0.125 0.000 0.855 82 R CB 0.634 30.956 30.300 0.037 0.000 1.279 82 R HN 0.274 nan 8.270 nan 0.000 0.485 83 P HA -0.073 nan 4.420 nan 0.000 0.215 83 P C 1.184 178.402 177.300 -0.137 0.000 1.157 83 P CA 1.999 65.035 63.100 -0.107 0.000 0.868 83 P CB -0.123 31.569 31.700 -0.013 0.000 0.788 84 G N -1.372 107.352 108.800 -0.126 0.000 2.776 84 G HA2 -0.101 3.859 3.960 0.000 0.000 0.209 84 G HA3 -0.101 3.859 3.960 0.000 0.000 0.209 84 G C 0.574 175.262 174.900 -0.353 0.000 1.145 84 G CA 0.167 45.159 45.100 -0.181 0.000 0.791 84 G HN 0.278 nan 8.290 nan 0.000 0.530 85 T N 0.295 114.668 114.554 -0.301 0.000 2.933 85 T HA -0.007 4.343 4.350 0.000 0.000 0.306 85 T C 1.344 175.871 174.700 -0.289 0.000 1.045 85 T CA -0.135 61.782 62.100 -0.306 0.000 1.143 85 T CB 0.300 69.048 68.868 -0.201 0.000 1.003 85 T HN 0.373 nan 8.240 nan 0.000 0.540 86 H N 3.570 122.637 119.070 -0.006 0.000 2.525 86 H HA 0.239 4.795 4.556 0.000 0.000 0.275 86 H C 1.102 176.437 175.328 0.012 0.000 0.984 86 H CA 0.457 56.507 56.048 0.003 0.000 1.264 86 H CB 0.424 30.188 29.762 0.003 0.000 1.432 86 H HN 0.340 nan 8.280 nan 0.000 0.549 87 R N -0.069 120.493 120.500 0.104 0.000 2.594 87 R HA 0.472 4.812 4.340 0.000 0.000 0.265 87 R C -1.548 174.793 176.300 0.068 0.000 1.070 87 R CA -0.359 55.788 56.100 0.080 0.000 0.909 87 R CB 1.157 31.501 30.300 0.073 0.000 1.243 87 R HN 0.074 nan 8.270 nan 0.000 0.455 88 A N 3.337 126.204 122.820 0.078 0.000 2.491 88 A HA 0.223 4.543 4.320 0.000 0.000 0.261 88 A C -0.534 177.065 177.584 0.024 0.000 1.101 88 A CA 0.128 52.217 52.037 0.087 0.000 0.772 88 A CB 0.079 19.124 19.000 0.075 0.000 1.043 88 A HN 0.670 nan 8.150 nan 0.000 0.501 89 Q N 2.142 121.943 119.800 0.001 0.000 2.421 89 Q HA 0.405 4.745 4.340 0.000 0.000 0.242 89 Q C -1.001 174.939 176.000 -0.100 0.000 1.024 89 Q CA -0.247 55.525 55.803 -0.051 0.000 0.891 89 Q CB 1.209 29.904 28.738 -0.072 0.000 1.222 89 Q HN 0.573 nan 8.270 nan 0.000 0.483 90 V N 1.836 121.697 119.914 -0.089 0.000 2.435 90 V HA 0.743 4.863 4.120 0.000 0.000 0.290 90 V C -0.244 175.782 176.094 -0.112 0.000 1.030 90 V CA -0.638 61.593 62.300 -0.114 0.000 0.881 90 V CB 1.508 33.277 31.823 -0.090 0.000 0.983 90 V HN 0.736 nan 8.190 nan 0.000 0.445 91 A N 5.617 128.352 122.820 -0.142 0.000 2.386 91 A HA 0.809 5.129 4.320 0.000 0.000 0.311 91 A C -0.327 177.182 177.584 -0.125 0.000 1.068 91 A CA -0.906 51.052 52.037 -0.131 0.000 0.743 91 A CB 1.346 20.244 19.000 -0.170 0.000 1.258 91 A HN 0.781 nan 8.150 nan 0.000 0.429 92 R N 1.979 122.424 120.500 -0.092 0.000 2.404 92 R HA 0.340 4.680 4.340 0.000 0.000 0.291 92 R C 0.737 176.991 176.300 -0.078 0.000 1.025 92 R CA -0.642 55.409 56.100 -0.081 0.000 0.991 92 R CB 1.109 31.374 30.300 -0.058 0.000 1.053 92 R HN 0.466 nan 8.270 nan 0.000 0.479 93 V N 3.333 123.198 119.914 -0.082 0.000 2.282 93 V HA -0.344 3.776 4.120 0.000 0.000 0.249 93 V C 2.038 178.113 176.094 -0.032 0.000 1.057 93 V CA 1.984 64.243 62.300 -0.069 0.000 1.032 93 V CB -0.592 31.182 31.823 -0.082 0.000 0.645 93 V HN 0.767 nan 8.190 nan 0.000 0.447 94 K N 0.205 120.586 120.400 -0.032 0.000 2.089 94 K HA -0.252 4.068 4.320 0.000 0.000 0.210 94 K C 1.801 178.398 176.600 -0.004 0.000 1.048 94 K CA 2.086 58.364 56.287 -0.016 0.000 0.926 94 K CB -0.404 32.084 32.500 -0.020 0.000 0.714 94 K HN 0.482 nan 8.250 nan 0.000 0.448 95 D N 0.602 120.995 120.400 -0.011 0.000 2.162 95 D HA -0.042 4.598 4.640 0.000 0.000 0.203 95 D C 1.876 178.193 176.300 0.028 0.000 0.967 95 D CA 0.789 54.790 54.000 0.001 0.000 0.840 95 D CB -0.122 40.670 40.800 -0.014 0.000 0.972 95 D HN 0.101 nan 8.370 nan 0.000 0.482 96 L N 0.203 121.441 121.223 0.026 0.000 2.141 96 L HA -0.072 4.268 4.340 0.000 0.000 0.209 96 L C 2.294 179.268 176.870 0.172 0.000 1.094 96 L CA 0.527 55.430 54.840 0.105 0.000 0.763 96 L CB -0.199 41.882 42.059 0.036 0.000 0.908 96 L HN 0.048 nan 8.230 nan 0.000 0.437 97 L N -0.465 120.815 121.223 0.095 0.000 2.291 97 L HA -0.155 4.185 4.340 0.000 0.000 0.214 97 L C 2.514 179.419 176.870 0.058 0.000 1.120 97 L CA 0.787 55.674 54.840 0.078 0.000 0.799 97 L CB -0.140 41.942 42.059 0.038 0.000 0.925 97 L HN 0.337 nan 8.230 nan 0.000 0.446 98 E N 0.168 120.399 120.200 0.052 0.000 2.086 98 E HA -0.176 4.174 4.350 0.000 0.000 0.190 98 E C 1.837 178.465 176.600 0.046 0.000 0.975 98 E CA 0.663 57.086 56.400 0.037 0.000 0.813 98 E CB 0.193 29.908 29.700 0.026 0.000 0.768 98 E HN 0.465 nan 8.360 nan 0.000 0.457 99 E N 0.272 120.516 120.200 0.073 0.000 2.031 99 E HA -0.175 4.175 4.350 0.000 0.000 0.193 99 E C 2.234 178.871 176.600 0.062 0.000 0.994 99 E CA 1.497 57.946 56.400 0.082 0.000 0.800 99 E CB -0.004 29.778 29.700 0.137 0.000 0.752 99 E HN 0.150 nan 8.360 nan 0.000 0.447 100 V N 1.498 121.457 119.914 0.075 0.000 2.453 100 V HA -0.237 3.883 4.120 0.000 0.000 0.252 100 V C 1.534 177.614 176.094 -0.025 0.000 1.068 100 V CA 1.510 63.803 62.300 -0.012 0.000 1.070 100 V CB -0.611 31.197 31.823 -0.026 0.000 0.664 100 V HN 0.169 nan 8.190 nan 0.000 0.461 101 R N 0.000 120.500 120.500 0.001 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 101 R CB 0.000 30.301 30.300 0.002 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535