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 3pz8_1_H DATA FIRST_RESID 3 DATA SEQUENCE DTKIIYHMDX XETPDLVKLP VAPERVTLAD FKNVLSNRPV HAYKFFFKSM DATA SEQUENCE DQDFGVVKEE IFXDNAKLPC FNGRVVSWLV LAEG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.307 176.300 0.012 0.000 2.045 3 D CA 0.000 54.007 54.000 0.011 0.000 0.868 3 D CB 0.000 40.806 40.800 0.010 0.000 0.688 4 T N 0.609 115.173 114.554 0.017 0.000 2.809 4 T HA 0.491 4.840 4.350 -0.000 0.000 0.284 4 T C -0.858 173.851 174.700 0.016 0.000 0.992 4 T CA -0.398 61.712 62.100 0.017 0.000 0.957 4 T CB 0.897 69.780 68.868 0.024 0.000 0.942 4 T HN -0.164 nan 8.240 nan 0.000 0.439 5 K N 4.716 125.119 120.400 0.005 0.000 2.248 5 K HA 0.510 4.830 4.320 -0.000 0.000 0.281 5 K C -0.079 176.513 176.600 -0.014 0.000 1.054 5 K CA -0.558 55.725 56.287 -0.005 0.000 0.903 5 K CB 0.964 33.454 32.500 -0.017 0.000 1.077 5 K HN 0.656 nan 8.250 nan 0.000 0.474 6 I N 4.229 124.787 120.570 -0.020 0.000 2.439 6 I HA 0.388 4.557 4.170 -0.000 0.000 0.283 6 I C -0.892 175.174 176.117 -0.085 0.000 1.023 6 I CA -0.871 60.394 61.300 -0.059 0.000 1.100 6 I CB 0.922 38.862 38.000 -0.100 0.000 1.238 6 I HN 0.634 nan 8.210 nan 0.000 0.445 7 I N 8.676 129.154 120.570 -0.153 0.000 2.315 7 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 7 I C -1.342 174.563 176.117 -0.353 0.000 1.006 7 I CA -0.488 60.647 61.300 -0.275 0.000 1.265 7 I CB 1.033 38.862 38.000 -0.285 0.000 1.387 7 I HN 0.752 nan 8.210 nan 0.000 0.475 8 Y N 4.096 124.161 120.300 -0.392 0.000 2.524 8 Y HA 0.687 5.236 4.550 -0.000 0.000 0.344 8 Y C -1.214 174.378 175.900 -0.513 0.000 1.012 8 Y CA -1.036 56.808 58.100 -0.426 0.000 1.068 8 Y CB 0.725 39.058 38.460 -0.211 0.000 1.249 8 Y HN 0.569 nan 8.280 nan 0.000 0.468 9 H N 1.768 120.748 119.070 -0.151 0.000 2.615 9 H HA 0.596 5.151 4.556 -0.001 0.000 0.346 9 H C 0.182 175.567 175.328 0.095 0.000 1.200 9 H CA -0.858 55.140 56.048 -0.083 0.000 1.264 9 H CB 1.639 31.317 29.762 -0.139 0.000 1.699 9 H HN 0.760 nan 8.280 nan 0.000 0.567 10 M N -0.671 119.052 119.600 0.205 0.000 1.676 10 M HA 0.119 4.599 4.480 -0.000 0.000 0.177 10 M C -0.663 175.709 176.300 0.120 0.000 1.373 10 M CA 0.298 55.664 55.300 0.111 0.000 0.824 10 M CB 0.436 33.101 32.600 0.108 0.000 1.601 10 M HN 0.746 nan 8.290 nan 0.000 0.602 15 T N 1.120 115.667 114.554 -0.012 0.000 2.861 15 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 15 T C -2.652 171.966 174.700 -0.137 0.000 1.003 15 T CA -1.662 60.407 62.100 -0.052 0.000 0.977 15 T CB 1.633 70.467 68.868 -0.057 0.000 0.996 15 T HN 0.014 nan 8.240 nan 0.000 0.448 16 P HA 0.340 nan 4.420 nan 0.000 0.269 16 P C -1.138 175.869 177.300 -0.489 0.000 1.215 16 P CA -0.181 62.617 63.100 -0.503 0.000 0.780 16 P CB 0.469 31.769 31.700 -0.668 0.000 0.898 17 D N 1.307 121.252 120.400 -0.759 0.000 2.344 17 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 17 D C -0.252 175.648 176.300 -0.667 0.000 1.064 17 D CA -0.297 53.272 54.000 -0.719 0.000 0.829 17 D CB 1.155 41.416 40.800 -0.898 0.000 1.129 17 D HN 0.242 nan 8.370 nan 0.000 0.506 18 L N 2.414 123.435 121.223 -0.337 0.000 2.276 18 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 18 L C -1.275 175.548 176.870 -0.078 0.000 1.061 18 L CA -0.441 54.281 54.840 -0.196 0.000 0.807 18 L CB 0.782 42.757 42.059 -0.139 0.000 1.177 18 L HN 0.069 nan 8.230 nan 0.000 0.429 19 V N 5.482 125.404 119.914 0.014 0.000 2.577 19 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 19 V C -0.577 175.562 176.094 0.075 0.000 1.042 19 V CA -0.844 61.510 62.300 0.090 0.000 0.872 19 V CB 1.955 33.912 31.823 0.223 0.000 0.998 19 V HN 0.754 nan 8.190 nan 0.000 0.423 20 K N 5.746 126.177 120.400 0.052 0.000 2.110 20 K HA 0.845 5.165 4.320 -0.000 0.000 0.263 20 K C -1.362 175.270 176.600 0.054 0.000 0.975 20 K CA -0.633 55.678 56.287 0.040 0.000 0.895 20 K CB 2.329 34.840 32.500 0.019 0.000 1.060 20 K HN 0.462 nan 8.250 nan 0.000 0.448 21 L N 2.179 123.432 121.223 0.050 0.000 2.388 21 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 21 L C -1.667 175.226 176.870 0.038 0.000 0.998 21 L CA -2.325 52.548 54.840 0.054 0.000 0.817 21 L CB 2.348 44.452 42.059 0.075 0.000 1.338 21 L HN 0.441 nan 8.230 nan 0.000 0.414 22 P HA -0.130 nan 4.420 nan 0.000 0.212 22 P C 0.475 177.789 177.300 0.023 0.000 1.178 22 P CA 0.901 64.016 63.100 0.025 0.000 0.915 22 P CB -0.128 31.586 31.700 0.024 0.000 0.788 23 V N 1.355 121.285 119.914 0.026 0.000 2.886 23 V HA -0.065 4.054 4.120 -0.000 0.000 0.294 23 V C 1.454 177.560 176.094 0.021 0.000 1.219 23 V CA 0.180 62.495 62.300 0.024 0.000 1.334 23 V CB -1.880 29.961 31.823 0.030 0.000 0.828 23 V HN 0.364 nan 8.190 nan 0.000 0.480 24 A N 7.492 130.322 122.820 0.016 0.000 2.339 24 A HA 0.280 4.600 4.320 -0.000 0.000 0.272 24 A C -0.351 177.242 177.584 0.016 0.000 1.182 24 A CA -0.142 51.903 52.037 0.014 0.000 0.819 24 A CB -0.784 18.222 19.000 0.010 0.000 1.115 24 A HN 0.708 nan 8.150 nan 0.000 0.512 25 P HA -0.167 nan 4.420 nan 0.000 0.217 25 P C 0.377 177.687 177.300 0.017 0.000 1.151 25 P CA 1.565 64.676 63.100 0.017 0.000 0.849 25 P CB -0.077 31.633 31.700 0.016 0.000 0.787 26 E N -0.893 119.316 120.200 0.014 0.000 4.068 26 E HA 0.018 4.368 4.350 -0.000 0.000 0.355 26 E C 0.635 177.241 176.600 0.010 0.000 1.511 26 E CA -0.576 55.831 56.400 0.011 0.000 1.957 26 E CB -0.557 29.149 29.700 0.010 0.000 1.345 26 E HN -0.058 nan 8.360 nan 0.000 0.796 27 R N -0.803 119.701 120.500 0.007 0.000 3.701 27 R HA -0.188 4.152 4.340 -0.000 0.000 0.276 27 R C -0.532 175.774 176.300 0.011 0.000 1.150 27 R CA 0.608 56.712 56.100 0.008 0.000 0.763 27 R CB -1.690 28.616 30.300 0.010 0.000 1.147 27 R HN 0.304 nan 8.270 nan 0.000 0.489 28 V N -1.945 117.973 119.914 0.006 0.000 2.581 28 V HA 0.847 4.967 4.120 -0.000 0.000 0.303 28 V C 0.310 176.400 176.094 -0.006 0.000 1.041 28 V CA 0.041 62.348 62.300 0.011 0.000 0.907 28 V CB 1.875 33.704 31.823 0.009 0.000 0.994 28 V HN 0.282 nan 8.190 nan 0.000 0.442 29 T N 1.211 115.774 114.554 0.015 0.000 2.916 29 T HA 0.465 4.815 4.350 -0.000 0.000 0.305 29 T C 0.244 174.967 174.700 0.039 0.000 1.119 29 T CA -0.426 61.672 62.100 -0.003 0.000 1.008 29 T CB 1.760 70.627 68.868 -0.001 0.000 1.129 29 T HN 0.849 nan 8.240 nan 0.000 0.480 30 L N 2.090 123.311 121.223 -0.004 0.000 2.651 30 L HA 0.238 4.578 4.340 -0.000 0.000 0.236 30 L C 2.021 178.886 176.870 -0.009 0.000 1.173 30 L CA 2.179 57.048 54.840 0.048 0.000 0.843 30 L CB -0.859 41.165 42.059 -0.059 0.000 0.964 30 L HN 0.919 nan 8.230 nan 0.000 0.454 31 A N -1.900 120.917 122.820 -0.005 0.000 1.993 31 A HA 0.004 4.324 4.320 -0.000 0.000 0.207 31 A C 1.942 179.529 177.584 0.004 0.000 1.224 31 A CA 0.554 52.570 52.037 -0.035 0.000 0.749 31 A CB -0.451 18.535 19.000 -0.023 0.000 0.884 31 A HN 0.353 nan 8.150 nan 0.000 0.467 32 D N -0.612 119.820 120.400 0.053 0.000 2.244 32 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 32 D C 1.169 177.557 176.300 0.147 0.000 1.006 32 D CA 1.946 55.998 54.000 0.085 0.000 0.888 32 D CB -0.183 40.673 40.800 0.094 0.000 0.912 32 D HN 0.527 nan 8.370 nan 0.000 0.452 33 F N -0.877 119.080 119.950 0.013 0.000 2.728 33 F HA 0.306 4.833 4.527 0.000 0.000 0.314 33 F C 1.640 177.441 175.800 0.001 0.000 1.094 33 F CA -0.267 57.752 58.000 0.032 0.000 1.217 33 F CB 0.268 39.321 39.000 0.088 0.000 1.056 33 F HN -0.301 nan 8.300 nan 0.000 0.577 34 K N 1.748 121.939 120.400 -0.348 0.000 2.021 34 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 34 K C 2.037 178.471 176.600 -0.276 0.000 1.047 34 K CA 1.795 57.816 56.287 -0.442 0.000 0.943 34 K CB -0.558 31.766 32.500 -0.293 0.000 0.725 34 K HN 0.371 nan 8.250 nan 0.000 0.439 35 N N 0.593 119.205 118.700 -0.145 0.000 2.334 35 N HA -0.149 4.590 4.740 -0.000 0.000 0.187 35 N C 1.335 176.798 175.510 -0.078 0.000 1.016 35 N CA 1.590 54.588 53.050 -0.086 0.000 0.879 35 N CB -0.545 37.920 38.487 -0.038 0.000 0.965 35 N HN 0.080 nan 8.380 nan 0.000 0.438 36 V N 0.416 120.276 119.914 -0.091 0.000 2.970 36 V HA -0.017 4.103 4.120 -0.000 0.000 0.260 36 V C 1.246 177.302 176.094 -0.063 0.000 1.100 36 V CA 0.708 62.983 62.300 -0.040 0.000 1.122 36 V CB -0.384 31.457 31.823 0.031 0.000 0.721 36 V HN 0.227 nan 8.190 nan 0.000 0.483 37 L N 0.412 121.548 121.223 -0.144 0.000 3.048 37 L HA 0.325 4.664 4.340 -0.000 0.000 0.234 37 L C 1.266 178.088 176.870 -0.079 0.000 1.318 37 L CA 0.544 55.312 54.840 -0.119 0.000 1.109 37 L CB -0.247 41.686 42.059 -0.210 0.000 1.480 37 L HN 0.189 nan 8.230 nan 0.000 0.495 38 S N 0.104 115.774 115.700 -0.051 0.000 2.701 38 S HA -0.006 4.463 4.470 -0.000 0.000 0.220 38 S C 1.600 176.191 174.600 -0.016 0.000 0.954 38 S CA 0.084 58.262 58.200 -0.037 0.000 0.936 38 S CB -0.262 62.922 63.200 -0.026 0.000 0.777 38 S HN 0.675 nan 8.310 nan 0.000 0.518 39 N N 1.782 120.478 118.700 -0.007 0.000 2.356 39 N HA -0.008 4.731 4.740 -0.000 0.000 0.178 39 N C 0.494 176.014 175.510 0.017 0.000 1.075 39 N CA -0.187 52.868 53.050 0.010 0.000 0.889 39 N CB 0.409 38.909 38.487 0.022 0.000 0.999 39 N HN 0.377 nan 8.380 nan 0.000 0.464 40 R N 0.334 120.845 120.500 0.018 0.000 2.867 40 R HA 0.520 4.859 4.340 -0.000 0.000 0.268 40 R C -3.123 173.199 176.300 0.037 0.000 1.014 40 R CA -1.699 54.431 56.100 0.049 0.000 0.946 40 R CB 0.116 30.480 30.300 0.105 0.000 1.208 40 R HN -0.234 nan 8.270 nan 0.000 0.477 41 P HA -0.002 nan 4.420 nan 0.000 0.257 41 P C 0.714 178.008 177.300 -0.010 0.000 1.269 41 P CA 0.028 63.104 63.100 -0.041 0.000 1.122 41 P CB 0.365 31.979 31.700 -0.143 0.000 1.285 42 V N 2.071 121.935 119.914 -0.084 0.000 2.626 42 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 42 V C 1.191 177.209 176.094 -0.127 0.000 1.067 42 V CA 1.844 64.050 62.300 -0.157 0.000 1.081 42 V CB -1.134 30.410 31.823 -0.465 0.000 0.686 42 V HN 0.628 nan 8.190 nan 0.000 0.468 43 H N -1.125 118.025 119.070 0.133 0.000 2.755 43 H HA 0.479 5.035 4.556 -0.000 0.000 0.273 43 H C 1.674 177.045 175.328 0.071 0.000 1.055 43 H CA 0.502 56.630 56.048 0.134 0.000 1.191 43 H CB 0.298 30.097 29.762 0.062 0.000 1.536 43 H HN 0.355 nan 8.280 nan 0.000 0.529 44 A N 0.420 123.249 122.820 0.015 0.000 2.310 44 A HA 0.146 4.466 4.320 -0.000 0.000 0.230 44 A C -0.474 176.972 177.584 -0.229 0.000 1.294 44 A CA 0.213 52.163 52.037 -0.144 0.000 0.898 44 A CB -0.655 18.171 19.000 -0.291 0.000 0.917 44 A HN 0.382 nan 8.150 nan 0.000 0.491 45 Y N -1.040 119.316 120.300 0.094 0.000 2.477 45 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 45 Y C 0.160 176.063 175.900 0.006 0.000 0.981 45 Y CA -0.995 57.069 58.100 -0.061 0.000 1.033 45 Y CB 1.918 40.191 38.460 -0.312 0.000 1.245 45 Y HN -0.009 nan 8.280 nan 0.000 0.455 46 K N 2.926 123.362 120.400 0.060 0.000 2.138 46 K HA 0.503 4.823 4.320 -0.000 0.000 0.263 46 K C -1.733 174.669 176.600 -0.331 0.000 0.965 46 K CA -0.595 55.699 56.287 0.010 0.000 0.868 46 K CB 1.180 33.648 32.500 -0.053 0.000 1.083 46 K HN 0.438 nan 8.250 nan 0.000 0.443 47 F N 3.467 123.310 119.950 -0.179 0.000 2.430 47 F HA 0.366 4.893 4.527 -0.001 0.000 0.362 47 F C -0.421 175.314 175.800 -0.108 0.000 1.103 47 F CA -0.878 57.090 58.000 -0.053 0.000 1.045 47 F CB 0.578 39.750 39.000 0.287 0.000 1.276 47 F HN 0.319 nan 8.300 nan 0.000 0.444 48 F N 2.316 122.364 119.950 0.163 0.000 2.380 48 F HA 0.672 5.198 4.527 -0.000 0.000 0.321 48 F C -0.483 175.334 175.800 0.027 0.000 1.103 48 F CA -0.847 57.295 58.000 0.238 0.000 1.067 48 F CB 1.045 40.137 39.000 0.154 0.000 1.265 48 F HN 0.117 nan 8.300 nan 0.000 0.517 49 F N 0.450 120.681 119.950 0.468 0.000 2.588 49 F HA 0.277 4.803 4.527 -0.001 0.000 0.314 49 F C -0.237 175.750 175.800 0.312 0.000 1.134 49 F CA -1.417 56.789 58.000 0.344 0.000 0.961 49 F CB 1.607 40.706 39.000 0.166 0.000 1.239 49 F HN 0.241 nan 8.300 nan 0.000 0.448 50 K N 2.545 123.247 120.400 0.504 0.000 2.472 50 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 50 K C -0.168 176.429 176.600 -0.005 0.000 1.028 50 K CA 0.447 56.894 56.287 0.267 0.000 1.045 50 K CB 0.405 33.058 32.500 0.255 0.000 0.902 50 K HN 0.888 nan 8.250 nan 0.000 0.478 51 S N 3.131 118.718 115.700 -0.189 0.000 2.625 51 S HA 0.443 4.912 4.470 -0.000 0.000 0.271 51 S C -1.084 173.280 174.600 -0.394 0.000 1.161 51 S CA -1.159 56.851 58.200 -0.316 0.000 0.820 51 S CB 1.166 64.329 63.200 -0.063 0.000 1.137 51 S HN 0.600 nan 8.310 nan 0.000 0.470 52 M N 2.524 121.960 119.600 -0.273 0.000 2.055 52 M HA 0.473 4.953 4.480 -0.000 0.000 0.347 52 M C -1.002 175.303 176.300 0.007 0.000 1.123 52 M CA -0.088 55.153 55.300 -0.099 0.000 1.035 52 M CB 0.386 33.047 32.600 0.102 0.000 1.484 52 M HN 0.785 nan 8.290 nan 0.000 0.428 53 D N 2.345 122.761 120.400 0.027 0.000 2.312 53 D HA 0.092 4.732 4.640 -0.000 0.000 0.252 53 D C 0.527 176.889 176.300 0.103 0.000 1.150 53 D CA 0.129 54.178 54.000 0.082 0.000 0.870 53 D CB 1.136 42.013 40.800 0.128 0.000 1.153 53 D HN 0.572 nan 8.370 nan 0.000 0.457 54 Q N 2.222 122.076 119.800 0.090 0.000 2.515 54 Q HA -0.027 4.312 4.340 -0.000 0.000 0.212 54 Q C 0.000 176.021 176.000 0.035 0.000 0.970 54 Q CA 0.825 56.666 55.803 0.063 0.000 0.941 54 Q CB 0.414 29.183 28.738 0.051 0.000 0.998 54 Q HN 0.589 nan 8.270 nan 0.000 0.518 55 D N -1.696 118.741 120.400 0.062 0.000 2.470 55 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 55 D C 0.510 176.613 176.300 -0.327 0.000 1.054 55 D CA 0.310 54.244 54.000 -0.110 0.000 0.896 55 D CB 0.139 40.894 40.800 -0.075 0.000 1.118 55 D HN 0.145 nan 8.370 nan 0.000 0.497 56 F N 0.351 120.298 119.950 -0.004 0.000 2.688 56 F HA 0.432 4.959 4.527 -0.000 0.000 0.310 56 F C 1.638 177.431 175.800 -0.012 0.000 1.098 56 F CA 0.027 58.021 58.000 -0.010 0.000 1.228 56 F CB 0.736 39.725 39.000 -0.018 0.000 1.042 56 F HN 0.004 nan 8.300 nan 0.000 0.557 57 G N 0.593 109.468 108.800 0.125 0.000 2.527 57 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.268 57 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.268 57 G C -0.469 174.461 174.900 0.050 0.000 1.175 57 G CA -0.410 44.738 45.100 0.080 0.000 0.962 57 G HN 0.029 nan 8.290 nan 0.000 0.560 58 V N 1.657 121.583 119.914 0.021 0.000 2.488 58 V HA 0.532 4.652 4.120 -0.000 0.000 0.277 58 V C 1.077 177.136 176.094 -0.058 0.000 1.046 58 V CA 0.409 62.674 62.300 -0.058 0.000 0.986 58 V CB 0.387 32.191 31.823 -0.032 0.000 0.989 58 V HN 1.670 nan 8.190 nan 0.000 0.475 59 V N 2.378 122.235 119.914 -0.094 0.000 3.181 59 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 59 V C -0.784 175.257 176.094 -0.088 0.000 1.214 59 V CA -1.341 60.904 62.300 -0.092 0.000 1.053 59 V CB 2.419 34.199 31.823 -0.071 0.000 1.069 59 V HN 0.691 nan 8.190 nan 0.000 0.441 60 K N 1.649 121.973 120.400 -0.125 0.000 2.292 60 K HA 0.406 4.726 4.320 -0.000 0.000 0.270 60 K C -0.623 176.038 176.600 0.101 0.000 1.062 60 K CA -0.123 56.123 56.287 -0.068 0.000 0.916 60 K CB 1.563 33.826 32.500 -0.396 0.000 1.166 60 K HN 0.892 nan 8.250 nan 0.000 0.458 61 E N 4.096 124.426 120.200 0.217 0.000 2.001 61 E HA -0.008 4.341 4.350 -0.000 0.000 0.279 61 E C -0.574 176.233 176.600 0.345 0.000 1.045 61 E CA -0.387 56.143 56.400 0.217 0.000 0.833 61 E CB 0.542 30.315 29.700 0.122 0.000 1.077 61 E HN 0.446 nan 8.360 nan 0.000 0.397 62 E N 4.642 125.055 120.200 0.355 0.000 2.413 62 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 62 E C -0.774 175.779 176.600 -0.079 0.000 1.015 62 E CA 0.118 56.531 56.400 0.022 0.000 0.916 62 E CB 0.606 30.136 29.700 -0.284 0.000 0.947 62 E HN 0.542 nan 8.360 nan 0.000 0.440 63 I N 5.258 125.804 120.570 -0.040 0.000 2.534 63 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 63 I C -0.803 175.305 176.117 -0.015 0.000 1.077 63 I CA -0.983 60.228 61.300 -0.149 0.000 1.051 63 I CB 0.999 38.904 38.000 -0.159 0.000 1.234 63 I HN 0.459 nan 8.210 nan 0.000 0.425 67 N N 0.487 119.191 118.700 0.006 0.000 2.159 67 N HA 0.486 5.226 4.740 -0.000 0.000 0.217 67 N C 0.752 176.253 175.510 -0.014 0.000 1.223 67 N CA 0.540 53.586 53.050 -0.007 0.000 0.896 67 N CB 2.126 40.609 38.487 -0.005 0.000 1.064 67 N HN 0.828 nan 8.380 nan 0.000 0.518 68 A N 1.961 124.771 122.820 -0.017 0.000 2.547 68 A HA -0.024 4.296 4.320 -0.000 0.000 0.233 68 A C 0.783 178.326 177.584 -0.069 0.000 1.067 68 A CA 0.267 52.281 52.037 -0.039 0.000 0.763 68 A CB 0.409 19.377 19.000 -0.053 0.000 1.007 68 A HN 0.214 nan 8.150 nan 0.000 0.506 69 K N 0.654 121.017 120.400 -0.062 0.000 2.234 69 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 69 K C -0.738 175.781 176.600 -0.136 0.000 1.011 69 K CA -0.077 56.169 56.287 -0.068 0.000 0.889 69 K CB 0.124 32.600 32.500 -0.040 0.000 1.011 69 K HN 0.608 nan 8.250 nan 0.000 0.505 70 L N 3.502 124.647 121.223 -0.129 0.000 2.307 70 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 70 L C -1.896 174.914 176.870 -0.100 0.000 1.023 70 L CA -2.254 52.457 54.840 -0.216 0.000 0.810 70 L CB 1.649 43.600 42.059 -0.181 0.000 1.231 70 L HN 0.570 nan 8.230 nan 0.000 0.423 71 P HA -0.050 nan 4.420 nan 0.000 0.290 71 P C 0.345 177.714 177.300 0.115 0.000 1.584 71 P CA -0.133 62.979 63.100 0.021 0.000 0.813 71 P CB -0.640 31.093 31.700 0.056 0.000 1.775 72 C N 0.653 120.013 119.300 0.100 0.000 2.494 72 C HA -0.041 4.419 4.460 -0.000 0.000 0.399 72 C C 0.195 175.341 174.990 0.260 0.000 1.388 72 C CA 0.358 59.462 59.018 0.144 0.000 1.657 72 C CB -1.573 26.218 27.740 0.085 0.000 2.585 72 C HN 0.329 nan 8.230 nan 0.000 0.601 73 F N 6.696 126.673 119.950 0.045 0.000 2.810 73 F HA 0.366 4.893 4.527 -0.000 0.000 0.373 73 F C 0.154 175.974 175.800 0.034 0.000 1.174 73 F CA -0.763 57.266 58.000 0.048 0.000 1.141 73 F CB -0.182 38.861 39.000 0.072 0.000 1.420 73 F HN 0.852 nan 8.300 nan 0.000 0.518 74 N N 2.898 121.483 118.700 -0.192 0.000 2.814 74 N HA -0.111 4.628 4.740 -0.000 0.000 0.247 74 N C 0.889 176.334 175.510 -0.109 0.000 1.089 74 N CA 1.171 54.071 53.050 -0.249 0.000 0.682 74 N CB -1.386 36.816 38.487 -0.475 0.000 0.970 74 N HN 1.208 nan 8.380 nan 0.000 0.554 75 G N -1.599 107.174 108.800 -0.046 0.000 2.234 75 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 75 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 75 G C 0.176 175.074 174.900 -0.003 0.000 0.987 75 G CA 0.681 45.767 45.100 -0.022 0.000 0.625 75 G HN 0.641 nan 8.290 nan 0.000 0.532 76 R N -0.979 119.528 120.500 0.013 0.000 2.744 76 R HA 0.629 4.969 4.340 -0.000 0.000 0.279 76 R C -1.120 175.226 176.300 0.078 0.000 0.977 76 R CA -0.702 55.415 56.100 0.029 0.000 0.906 76 R CB 2.658 32.965 30.300 0.012 0.000 1.197 76 R HN 0.079 nan 8.270 nan 0.000 0.463 77 V N 3.647 123.592 119.914 0.052 0.000 2.357 77 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 77 V C -0.564 175.537 176.094 0.011 0.000 1.018 77 V CA -0.638 61.710 62.300 0.079 0.000 0.841 77 V CB 1.779 33.640 31.823 0.064 0.000 0.991 77 V HN 0.430 nan 8.190 nan 0.000 0.437 78 V N 4.487 124.417 119.914 0.026 0.000 2.398 78 V HA 0.728 4.848 4.120 -0.000 0.000 0.286 78 V C 0.088 175.996 176.094 -0.310 0.000 1.026 78 V CA -0.219 61.981 62.300 -0.165 0.000 0.868 78 V CB 1.724 33.470 31.823 -0.128 0.000 0.982 78 V HN 0.861 nan 8.190 nan 0.000 0.443 79 S N 5.106 120.471 115.700 -0.558 0.000 2.549 79 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 79 S C -1.487 172.776 174.600 -0.561 0.000 1.109 79 S CA -0.621 57.208 58.200 -0.618 0.000 0.905 79 S CB 1.647 64.325 63.200 -0.871 0.000 1.081 79 S HN 0.636 nan 8.310 nan 0.000 0.477 80 W N 1.996 123.239 121.300 -0.095 0.000 2.762 80 W HA 0.705 5.364 4.660 -0.001 0.000 0.355 80 W C -1.362 175.109 176.519 -0.079 0.000 1.124 80 W CA -0.899 56.458 57.345 0.020 0.000 1.141 80 W CB 1.763 31.234 29.460 0.018 0.000 1.432 80 W HN 0.467 nan 8.180 nan 0.000 0.586 81 L N 1.380 122.658 121.223 0.092 0.000 2.516 81 L HA 0.431 4.771 4.340 -0.000 0.000 0.267 81 L C -0.461 176.291 176.870 -0.197 0.000 0.957 81 L CA -0.529 54.121 54.840 -0.317 0.000 0.860 81 L CB 1.682 43.307 42.059 -0.723 0.000 1.265 81 L HN 0.079 nan 8.230 nan 0.000 0.403 82 V N 1.942 121.843 119.914 -0.022 0.000 2.823 82 V HA 0.551 4.670 4.120 -0.000 0.000 0.312 82 V C -0.039 176.288 176.094 0.388 0.000 1.072 82 V CA -1.218 61.211 62.300 0.215 0.000 0.937 82 V CB 1.895 33.870 31.823 0.254 0.000 1.013 82 V HN 0.621 nan 8.190 nan 0.000 0.430 83 L N 1.393 122.832 121.223 0.360 0.000 2.477 83 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 83 L C 1.540 178.456 176.870 0.077 0.000 1.157 83 L CA -0.084 54.814 54.840 0.096 0.000 0.889 83 L CB 0.345 42.388 42.059 -0.026 0.000 1.158 83 L HN 0.813 nan 8.230 nan 0.000 0.473 84 A N 3.142 125.991 122.820 0.049 0.000 2.204 84 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 84 A C 0.762 178.378 177.584 0.054 0.000 1.165 84 A CA 1.565 53.644 52.037 0.071 0.000 0.671 84 A CB -0.573 18.468 19.000 0.068 0.000 0.792 84 A HN 0.964 nan 8.150 nan 0.000 0.473 85 E N -2.746 117.473 120.200 0.032 0.000 2.400 85 E HA 0.514 4.864 4.350 -0.000 0.000 0.285 85 E C -0.419 176.192 176.600 0.019 0.000 1.005 85 E CA -0.348 56.069 56.400 0.029 0.000 0.816 85 E CB 0.687 30.401 29.700 0.022 0.000 1.220 85 E HN 0.289 nan 8.360 nan 0.000 0.426 86 G N 0.000 108.814 108.800 0.024 0.000 5.446 86 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 86 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 86 G CA 0.000 45.111 45.100 0.019 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925