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 1tzy_1_D DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.601 176.600 0.002 0.000 0.988 20 K CA 0.000 56.288 56.287 0.002 0.000 0.838 20 K CB 0.000 32.501 32.500 0.002 0.000 1.064 21 V N 2.342 122.258 119.914 0.002 0.000 2.843 21 V HA -0.069 4.051 4.120 0.000 0.000 0.305 21 V C 0.049 176.145 176.094 0.003 0.000 1.120 21 V CA 0.236 62.538 62.300 0.003 0.000 1.254 21 V CB -0.107 31.718 31.823 0.003 0.000 0.901 21 V HN 0.424 nan 8.190 nan 0.000 0.503 22 L N 6.929 128.155 121.223 0.004 0.000 2.278 22 L HA 0.396 4.736 4.340 0.000 0.000 0.287 22 L C 0.363 177.237 176.870 0.005 0.000 1.072 22 L CA 0.331 55.174 54.840 0.005 0.000 0.819 22 L CB 0.401 42.463 42.059 0.005 0.000 1.176 22 L HN 0.579 nan 8.230 nan 0.000 0.435 23 R N 4.053 124.557 120.500 0.006 0.000 2.352 23 R HA 0.320 4.660 4.340 0.000 0.000 0.304 23 R C -0.910 175.395 176.300 0.009 0.000 1.104 23 R CA -0.347 55.758 56.100 0.007 0.000 0.991 23 R CB 0.678 30.982 30.300 0.006 0.000 1.140 23 R HN 0.525 nan 8.270 nan 0.000 0.540 24 D N 1.050 121.456 120.400 0.010 0.000 3.007 24 D HA 0.094 4.734 4.640 0.000 0.000 0.363 24 D C 0.096 176.404 176.300 0.013 0.000 1.474 24 D CA -0.112 53.895 54.000 0.011 0.000 0.767 24 D CB 0.182 40.989 40.800 0.010 0.000 1.227 24 D HN 0.374 nan 8.370 nan 0.000 0.471 25 N N 0.014 118.722 118.700 0.013 0.000 2.520 25 N HA -0.098 4.642 4.740 0.000 0.000 0.185 25 N C 1.658 177.179 175.510 0.018 0.000 1.068 25 N CA 0.159 53.217 53.050 0.014 0.000 0.911 25 N CB 0.343 38.839 38.487 0.014 0.000 0.961 25 N HN 0.236 nan 8.380 nan 0.000 0.446 26 I N 1.464 122.047 120.570 0.021 0.000 2.454 26 I HA -0.221 3.949 4.170 0.000 0.000 0.254 26 I C 1.634 177.766 176.117 0.025 0.000 1.156 26 I CA 1.420 62.736 61.300 0.026 0.000 1.433 26 I CB -0.066 37.951 38.000 0.029 0.000 1.082 26 I HN 0.105 nan 8.210 nan 0.000 0.432 27 Q N -0.017 119.795 119.800 0.020 0.000 2.482 27 Q HA 0.133 4.473 4.340 0.000 0.000 0.209 27 Q C 2.045 178.051 176.000 0.011 0.000 0.961 27 Q CA 0.848 56.660 55.803 0.016 0.000 0.945 27 Q CB -0.452 28.294 28.738 0.013 0.000 1.012 27 Q HN 0.598 nan 8.270 nan 0.000 0.515 28 G N 0.346 109.153 108.800 0.012 0.000 2.598 28 G HA2 -0.056 3.904 3.960 0.000 0.000 0.215 28 G HA3 -0.056 3.904 3.960 0.000 0.000 0.215 28 G C 0.674 175.580 174.900 0.011 0.000 1.131 28 G CA -0.083 45.023 45.100 0.010 0.000 0.785 28 G HN 0.151 nan 8.290 nan 0.000 0.539 29 I N 2.236 122.817 120.570 0.017 0.000 2.337 29 I HA 0.214 4.384 4.170 0.000 0.000 0.291 29 I C 0.417 176.543 176.117 0.016 0.000 1.046 29 I CA -0.385 60.928 61.300 0.021 0.000 1.324 29 I CB 0.163 38.182 38.000 0.031 0.000 1.409 29 I HN -0.221 nan 8.210 nan 0.000 0.494 30 T N 6.187 120.744 114.554 0.004 0.000 2.882 30 T HA 0.114 4.464 4.350 0.000 0.000 0.287 30 T C 1.377 176.053 174.700 -0.040 0.000 1.014 30 T CA -0.538 61.548 62.100 -0.023 0.000 1.049 30 T CB 1.672 70.523 68.868 -0.028 0.000 1.001 30 T HN 0.610 nan 8.240 nan 0.000 0.525 31 K N 2.052 122.372 120.400 -0.133 0.000 2.020 31 K HA -0.131 4.189 4.320 0.000 0.000 0.212 31 K C -0.898 175.599 176.600 -0.171 0.000 1.050 31 K CA 1.622 57.720 56.287 -0.315 0.000 0.929 31 K CB -0.998 31.154 32.500 -0.579 0.000 0.714 31 K HN 0.345 nan 8.250 nan 0.000 0.443 32 P HA -0.150 nan 4.420 nan 0.000 0.215 32 P C 1.111 178.415 177.300 0.006 0.000 1.153 32 P CA 1.975 65.049 63.100 -0.042 0.000 0.853 32 P CB -0.193 31.484 31.700 -0.038 0.000 0.788 33 A N -0.245 122.579 122.820 0.008 0.000 1.883 33 A HA -0.191 4.129 4.320 0.000 0.000 0.217 33 A C 2.308 179.922 177.584 0.049 0.000 1.186 33 A CA 1.693 53.744 52.037 0.023 0.000 0.624 33 A CB -1.650 17.361 19.000 0.019 0.000 0.822 33 A HN 0.134 nan 8.150 nan 0.000 0.444 34 I N -1.071 119.552 120.570 0.088 0.000 2.226 34 I HA -0.247 3.923 4.170 0.000 0.000 0.245 34 I C 2.706 178.915 176.117 0.153 0.000 1.100 34 I CA 1.692 63.077 61.300 0.142 0.000 1.374 34 I CB -0.334 37.820 38.000 0.257 0.000 1.057 34 I HN 0.393 nan 8.210 nan 0.000 0.413 35 R N 1.349 121.967 120.500 0.196 0.000 2.081 35 R HA -0.145 4.195 4.340 0.000 0.000 0.235 35 R C 2.443 178.787 176.300 0.075 0.000 1.131 35 R CA 1.404 57.600 56.100 0.160 0.000 0.960 35 R CB -0.078 30.314 30.300 0.154 0.000 0.856 35 R HN 0.273 nan 8.270 nan 0.000 0.436 36 R N 0.211 120.742 120.500 0.051 0.000 2.092 36 R HA -0.053 4.287 4.340 0.000 0.000 0.231 36 R C 2.421 178.733 176.300 0.020 0.000 1.119 36 R CA 1.275 57.393 56.100 0.029 0.000 0.970 36 R CB -0.338 29.975 30.300 0.021 0.000 0.864 36 R HN 0.242 nan 8.270 nan 0.000 0.440 37 L N 0.364 121.599 121.223 0.020 0.000 2.012 37 L HA -0.220 4.120 4.340 0.000 0.000 0.210 37 L C 2.726 179.594 176.870 -0.003 0.000 1.073 37 L CA 1.505 56.347 54.840 0.003 0.000 0.748 37 L CB -0.670 41.387 42.059 -0.003 0.000 0.891 37 L HN 0.250 nan 8.230 nan 0.000 0.431 38 A N -0.367 122.455 122.820 0.004 0.000 1.908 38 A HA -0.201 4.120 4.320 0.000 0.000 0.218 38 A C 2.388 179.970 177.584 -0.004 0.000 1.181 38 A CA 1.426 53.458 52.037 -0.008 0.000 0.627 38 A CB -0.426 18.566 19.000 -0.014 0.000 0.818 38 A HN 0.258 nan 8.150 nan 0.000 0.445 39 R N -0.713 119.792 120.500 0.007 0.000 2.081 39 R HA -0.098 4.242 4.340 0.000 0.000 0.235 39 R C 2.262 178.562 176.300 -0.000 0.000 1.131 39 R CA 1.653 57.757 56.100 0.006 0.000 0.960 39 R CB -0.697 29.610 30.300 0.012 0.000 0.856 39 R HN 0.620 nan 8.270 nan 0.000 0.436 40 R N 0.260 120.760 120.500 -0.001 0.000 2.120 40 R HA -0.066 4.274 4.340 0.000 0.000 0.234 40 R C 1.892 178.185 176.300 -0.011 0.000 1.123 40 R CA 1.583 57.680 56.100 -0.005 0.000 0.975 40 R CB -0.600 29.697 30.300 -0.005 0.000 0.866 40 R HN 0.299 nan 8.270 nan 0.000 0.446 41 G N -1.476 107.315 108.800 -0.015 0.000 2.848 41 G HA2 0.142 4.102 3.960 0.000 0.000 0.208 41 G HA3 0.142 4.102 3.960 0.000 0.000 0.208 41 G C 0.758 175.647 174.900 -0.017 0.000 1.152 41 G CA 0.267 45.355 45.100 -0.020 0.000 0.789 41 G HN 0.565 nan 8.290 nan 0.000 0.531 42 G N -1.243 107.549 108.800 -0.012 0.000 2.137 42 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 42 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 42 G C 0.129 175.023 174.900 -0.011 0.000 1.002 42 G CA 0.084 45.178 45.100 -0.010 0.000 0.702 42 G HN 0.650 nan 8.290 nan 0.000 0.515 43 V N 0.553 120.460 119.914 -0.011 0.000 2.465 43 V HA 0.393 4.513 4.120 0.000 0.000 0.279 43 V C 1.531 177.621 176.094 -0.006 0.000 1.045 43 V CA 0.573 62.864 62.300 -0.014 0.000 0.938 43 V CB 1.643 33.453 31.823 -0.022 0.000 0.986 43 V HN 0.378 nan 8.190 nan 0.000 0.467 44 K N 3.840 124.236 120.400 -0.006 0.000 2.211 44 K HA 0.193 4.513 4.320 0.000 0.000 0.201 44 K C 0.874 177.476 176.600 0.003 0.000 1.052 44 K CA 0.497 56.783 56.287 -0.001 0.000 0.973 44 K CB 0.382 32.880 32.500 -0.002 0.000 0.766 44 K HN 0.602 nan 8.250 nan 0.000 0.466 45 R N 0.332 120.830 120.500 -0.003 0.000 2.566 45 R HA 0.388 4.728 4.340 0.000 0.000 0.271 45 R C -1.771 174.522 176.300 -0.012 0.000 1.071 45 R CA -0.500 55.601 56.100 0.001 0.000 0.915 45 R CB 1.329 31.629 30.300 0.001 0.000 1.228 45 R HN -0.006 nan 8.270 nan 0.000 0.449 46 I N 2.365 122.932 120.570 -0.006 0.000 2.447 46 I HA 0.224 4.394 4.170 0.000 0.000 0.287 46 I C 0.084 176.178 176.117 -0.038 0.000 1.023 46 I CA -0.789 60.481 61.300 -0.049 0.000 1.083 46 I CB 2.041 40.003 38.000 -0.063 0.000 1.245 46 I HN 0.545 nan 8.210 nan 0.000 0.434 47 S N 3.835 119.493 115.700 -0.070 0.000 2.560 47 S HA 0.125 4.595 4.470 0.000 0.000 0.284 47 S C 1.502 176.069 174.600 -0.054 0.000 1.327 47 S CA 0.278 58.451 58.200 -0.045 0.000 1.055 47 S CB 1.164 64.334 63.200 -0.050 0.000 0.868 47 S HN 0.863 nan 8.310 nan 0.000 0.506 48 G N 3.579 112.408 108.800 0.049 0.000 2.470 48 G HA2 -0.091 3.869 3.960 0.000 0.000 0.220 48 G HA3 -0.091 3.869 3.960 0.000 0.000 0.220 48 G C 1.103 176.069 174.900 0.110 0.000 1.121 48 G CA 0.643 45.839 45.100 0.161 0.000 0.766 48 G HN 0.745 nan 8.290 nan 0.000 0.553 49 L N 0.459 121.686 121.223 0.007 0.000 2.478 49 L HA 0.137 4.477 4.340 0.000 0.000 0.223 49 L C 2.503 179.326 176.870 -0.078 0.000 1.140 49 L CA 0.059 54.895 54.840 -0.007 0.000 0.842 49 L CB -0.217 41.836 42.059 -0.010 0.000 0.953 49 L HN 0.362 nan 8.230 nan 0.000 0.452 50 I N -2.711 117.729 120.570 -0.217 0.000 2.676 50 I HA -0.217 3.953 4.170 0.000 0.000 0.259 50 I C 2.202 178.129 176.117 -0.315 0.000 1.194 50 I CA 1.450 62.570 61.300 -0.299 0.000 1.473 50 I CB -0.438 37.358 38.000 -0.340 0.000 1.096 50 I HN 0.015 nan 8.210 nan 0.000 0.443 51 Y N 1.053 121.351 120.300 -0.003 0.000 2.145 51 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 51 Y C 2.668 178.567 175.900 -0.001 0.000 1.145 51 Y CA 1.857 59.956 58.100 -0.003 0.000 1.148 51 Y CB -0.898 37.561 38.460 -0.002 0.000 0.981 51 Y HN 0.238 nan 8.280 nan 0.000 0.507 52 E N 0.440 120.710 120.200 0.117 0.000 2.152 52 E HA -0.159 4.191 4.350 0.000 0.000 0.192 52 E C 1.975 178.594 176.600 0.031 0.000 0.983 52 E CA 0.996 57.438 56.400 0.071 0.000 0.818 52 E CB -0.070 29.665 29.700 0.059 0.000 0.758 52 E HN 0.354 nan 8.360 nan 0.000 0.467 53 E N -0.673 119.529 120.200 0.004 0.000 2.077 53 E HA -0.131 4.219 4.350 0.000 0.000 0.193 53 E C 1.840 178.435 176.600 -0.008 0.000 0.989 53 E CA 1.901 58.295 56.400 -0.011 0.000 0.800 53 E CB -0.426 29.253 29.700 -0.036 0.000 0.746 53 E HN 0.242 nan 8.360 nan 0.000 0.452 54 T N 0.253 114.797 114.554 -0.016 0.000 2.708 54 T HA -0.121 4.229 4.350 0.000 0.000 0.266 54 T C 1.826 176.536 174.700 0.016 0.000 1.037 54 T CA 1.386 63.480 62.100 -0.010 0.000 1.146 54 T CB -0.210 68.646 68.868 -0.020 0.000 0.865 54 T HN 0.163 nan 8.240 nan 0.000 0.435 55 R N 0.449 120.971 120.500 0.036 0.000 2.083 55 R HA -0.080 4.260 4.340 0.000 0.000 0.237 55 R C 2.885 179.207 176.300 0.037 0.000 1.137 55 R CA 1.456 57.581 56.100 0.041 0.000 0.951 55 R CB -0.864 29.465 30.300 0.049 0.000 0.851 55 R HN 0.463 nan 8.270 nan 0.000 0.434 56 G N 0.623 109.441 108.800 0.031 0.000 2.446 56 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 56 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 56 G C 1.464 176.387 174.900 0.039 0.000 1.168 56 G CA 1.125 46.243 45.100 0.030 0.000 0.771 56 G HN 0.351 nan 8.290 nan 0.000 0.551 57 V N -0.018 119.915 119.914 0.033 0.000 2.453 57 V HA 0.014 4.134 4.120 0.000 0.000 0.247 57 V C 2.538 178.676 176.094 0.074 0.000 1.048 57 V CA 1.867 64.192 62.300 0.043 0.000 1.049 57 V CB -0.293 31.541 31.823 0.018 0.000 0.672 57 V HN 0.230 nan 8.190 nan 0.000 0.457 58 L N 0.942 122.198 121.223 0.055 0.000 2.046 58 L HA -0.101 4.239 4.340 0.000 0.000 0.208 58 L C 2.565 179.517 176.870 0.138 0.000 1.077 58 L CA 2.686 57.578 54.840 0.086 0.000 0.747 58 L CB -1.007 41.079 42.059 0.045 0.000 0.896 58 L HN 0.447 nan 8.230 nan 0.000 0.432 59 K N -1.127 119.327 120.400 0.091 0.000 2.097 59 K HA -0.116 4.204 4.320 0.000 0.000 0.205 59 K C 1.889 178.536 176.600 0.078 0.000 1.050 59 K CA 1.547 57.880 56.287 0.077 0.000 0.938 59 K CB -0.039 32.491 32.500 0.049 0.000 0.718 59 K HN 0.307 nan 8.250 nan 0.000 0.442 60 V N 1.105 121.070 119.914 0.085 0.000 2.295 60 V HA -0.234 3.886 4.120 0.000 0.000 0.246 60 V C 2.001 178.148 176.094 0.088 0.000 1.049 60 V CA 1.876 64.218 62.300 0.070 0.000 1.024 60 V CB -0.575 31.288 31.823 0.067 0.000 0.648 60 V HN 0.335 nan 8.190 nan 0.000 0.447 61 F N 0.323 120.274 119.950 0.001 0.000 2.069 61 F HA -0.210 4.317 4.527 0.000 0.000 0.298 61 F C 2.079 177.880 175.800 0.002 0.000 1.113 61 F CA 1.861 59.861 58.000 0.001 0.000 1.214 61 F CB -0.240 38.759 39.000 -0.001 0.000 0.978 61 F HN 0.014 nan 8.300 nan 0.000 0.474 62 L N -0.043 121.255 121.223 0.125 0.000 2.093 62 L HA -0.182 4.158 4.340 0.000 0.000 0.208 62 L C 2.383 179.216 176.870 -0.063 0.000 1.085 62 L CA 1.501 56.351 54.840 0.017 0.000 0.755 62 L CB -0.659 41.462 42.059 0.104 0.000 0.904 62 L HN 0.189 nan 8.230 nan 0.000 0.435 63 E N -0.159 120.023 120.200 -0.031 0.000 2.110 63 E HA -0.205 4.145 4.350 0.000 0.000 0.193 63 E C 1.891 178.444 176.600 -0.078 0.000 0.988 63 E CA 1.074 57.452 56.400 -0.037 0.000 0.804 63 E CB 0.023 29.714 29.700 -0.014 0.000 0.745 63 E HN 0.441 nan 8.360 nan 0.000 0.458 64 N N 0.036 118.662 118.700 -0.122 0.000 2.106 64 N HA -0.116 4.624 4.740 0.000 0.000 0.188 64 N C 1.888 177.292 175.510 -0.178 0.000 1.029 64 N CA 0.930 53.893 53.050 -0.145 0.000 0.848 64 N CB -0.292 38.098 38.487 -0.161 0.000 1.007 64 N HN 0.009 nan 8.380 nan 0.000 0.423 65 V N 1.459 121.202 119.914 -0.285 0.000 2.323 65 V HA -0.091 4.029 4.120 0.000 0.000 0.244 65 V C 2.249 178.278 176.094 -0.109 0.000 1.041 65 V CA 1.047 63.203 62.300 -0.241 0.000 1.025 65 V CB -0.364 31.229 31.823 -0.383 0.000 0.656 65 V HN 0.188 nan 8.190 nan 0.000 0.451 66 I N -0.157 120.357 120.570 -0.093 0.000 2.252 66 I HA -0.239 3.931 4.170 0.000 0.000 0.245 66 I C 2.733 178.834 176.117 -0.028 0.000 1.102 66 I CA 1.625 62.900 61.300 -0.041 0.000 1.385 66 I CB -0.432 37.550 38.000 -0.029 0.000 1.064 66 I HN 0.226 nan 8.210 nan 0.000 0.414 67 R N 1.165 121.640 120.500 -0.041 0.000 2.112 67 R HA -0.259 4.081 4.340 0.000 0.000 0.242 67 R C 1.888 178.165 176.300 -0.039 0.000 1.137 67 R CA 2.495 58.572 56.100 -0.038 0.000 0.944 67 R CB -0.274 29.999 30.300 -0.046 0.000 0.857 67 R HN 0.294 nan 8.270 nan 0.000 0.435 68 D N -0.182 120.196 120.400 -0.036 0.000 2.117 68 D HA -0.105 4.535 4.640 0.000 0.000 0.198 68 D C 1.750 178.090 176.300 0.067 0.000 0.982 68 D CA 1.506 55.491 54.000 -0.025 0.000 0.828 68 D CB -0.321 40.488 40.800 0.016 0.000 0.967 68 D HN 0.447 nan 8.370 nan 0.000 0.464 69 A N 0.802 123.684 122.820 0.103 0.000 1.902 69 A HA -0.138 4.182 4.320 0.000 0.000 0.217 69 A C 2.459 180.114 177.584 0.118 0.000 1.181 69 A CA 2.011 54.145 52.037 0.161 0.000 0.623 69 A CB -0.844 18.201 19.000 0.075 0.000 0.818 69 A HN 0.240 nan 8.150 nan 0.000 0.443 70 V N -2.714 117.227 119.914 0.046 0.000 2.515 70 V HA -0.144 3.976 4.120 0.000 0.000 0.250 70 V C 2.091 178.191 176.094 0.011 0.000 1.058 70 V CA 2.703 65.020 62.300 0.027 0.000 1.064 70 V CB -1.713 30.114 31.823 0.007 0.000 0.675 70 V HN 0.408 nan 8.190 nan 0.000 0.461 71 T N 0.167 114.698 114.554 -0.039 0.000 2.684 71 T HA -0.187 4.163 4.350 0.000 0.000 0.267 71 T C 1.688 176.328 174.700 -0.100 0.000 1.036 71 T CA 2.650 64.686 62.100 -0.107 0.000 1.148 71 T CB -0.519 68.224 68.868 -0.208 0.000 0.863 71 T HN 0.645 nan 8.240 nan 0.000 0.436 72 Y N 1.751 122.051 120.300 0.001 0.000 2.128 72 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 72 Y C 3.041 178.948 175.900 0.012 0.000 1.154 72 Y CA 1.246 59.337 58.100 -0.014 0.000 1.149 72 Y CB -1.274 37.148 38.460 -0.063 0.000 0.976 72 Y HN 0.178 nan 8.280 nan 0.000 0.505 73 T N -0.271 114.371 114.554 0.146 0.000 2.720 73 T HA -0.205 4.145 4.350 0.000 0.000 0.268 73 T C 1.656 176.392 174.700 0.059 0.000 1.037 73 T CA 1.810 63.958 62.100 0.080 0.000 1.144 73 T CB -0.290 68.608 68.868 0.051 0.000 0.864 73 T HN 0.424 nan 8.240 nan 0.000 0.444 74 E N -0.086 120.144 120.200 0.050 0.000 2.106 74 E HA -0.151 4.199 4.350 0.000 0.000 0.192 74 E C 2.169 178.785 176.600 0.027 0.000 0.984 74 E CA 0.673 57.088 56.400 0.025 0.000 0.806 74 E CB -0.195 29.512 29.700 0.012 0.000 0.750 74 E HN 0.555 nan 8.360 nan 0.000 0.458 75 H N 0.483 119.542 119.070 -0.019 0.000 2.387 75 H HA -0.025 4.531 4.556 0.000 0.000 0.299 75 H C 1.641 176.967 175.328 -0.004 0.000 1.090 75 H CA 1.565 57.603 56.048 -0.017 0.000 1.332 75 H CB 0.180 29.930 29.762 -0.020 0.000 1.386 75 H HN 0.151 nan 8.280 nan 0.000 0.516 76 A N 0.669 123.521 122.820 0.052 0.000 2.238 76 A HA 0.047 4.367 4.320 0.000 0.000 0.208 76 A C 0.975 178.532 177.584 -0.045 0.000 1.177 76 A CA 0.456 52.493 52.037 0.001 0.000 0.804 76 A CB -0.203 18.828 19.000 0.051 0.000 0.823 76 A HN 0.523 nan 8.150 nan 0.000 0.482 77 K N -0.863 119.505 120.400 -0.053 0.000 3.096 77 K HA -0.177 4.143 4.320 0.000 0.000 0.266 77 K C -0.188 176.399 176.600 -0.022 0.000 1.043 77 K CA 0.820 57.081 56.287 -0.043 0.000 0.758 77 K CB -1.249 31.215 32.500 -0.059 0.000 1.260 77 K HN 0.638 nan 8.250 nan 0.000 0.481 78 R N 0.164 120.660 120.500 -0.008 0.000 2.720 78 R HA 0.342 4.682 4.340 0.000 0.000 0.272 78 R C 0.734 177.035 176.300 0.001 0.000 0.991 78 R CA -0.743 55.356 56.100 -0.002 0.000 1.010 78 R CB 0.868 31.170 30.300 0.004 0.000 1.141 78 R HN 0.028 nan 8.270 nan 0.000 0.494 79 K N -0.232 120.169 120.400 0.001 0.000 2.402 79 K HA 0.162 4.483 4.320 0.000 0.000 0.204 79 K C -0.516 176.087 176.600 0.006 0.000 1.056 79 K CA 0.274 56.562 56.287 0.003 0.000 1.069 79 K CB 1.317 33.818 32.500 0.000 0.000 0.888 79 K HN 0.393 nan 8.250 nan 0.000 0.546 80 T N 1.133 115.691 114.554 0.007 0.000 2.786 80 T HA 0.256 4.606 4.350 0.000 0.000 0.283 80 T C -0.468 174.238 174.700 0.011 0.000 0.992 80 T CA -0.511 61.594 62.100 0.009 0.000 0.954 80 T CB 1.967 70.840 68.868 0.008 0.000 0.934 80 T HN -0.251 nan 8.240 nan 0.000 0.440 81 V N 5.267 125.188 119.914 0.012 0.000 2.470 81 V HA 0.285 4.405 4.120 0.000 0.000 0.276 81 V C 1.194 177.294 176.094 0.011 0.000 1.040 81 V CA -0.396 61.913 62.300 0.014 0.000 1.008 81 V CB 0.353 32.184 31.823 0.014 0.000 0.990 81 V HN 1.076 nan 8.190 nan 0.000 0.477 82 T N 2.446 117.005 114.554 0.008 0.000 2.912 82 T HA 0.615 4.965 4.350 0.000 0.000 0.280 82 T C 1.319 176.024 174.700 0.009 0.000 0.989 82 T CA -0.076 62.030 62.100 0.011 0.000 0.995 82 T CB 1.787 70.659 68.868 0.008 0.000 1.077 82 T HN 0.641 nan 8.240 nan 0.000 0.531 83 A N 0.890 123.727 122.820 0.029 0.000 1.908 83 A HA -0.058 4.262 4.320 0.000 0.000 0.218 83 A C 2.248 179.856 177.584 0.040 0.000 1.181 83 A CA 2.028 54.080 52.037 0.024 0.000 0.627 83 A CB -1.044 18.034 19.000 0.131 0.000 0.818 83 A HN 0.835 nan 8.150 nan 0.000 0.445 84 M N 0.215 119.851 119.600 0.060 0.000 2.159 84 M HA -0.120 4.360 4.480 0.000 0.000 0.263 84 M C 1.150 177.459 176.300 0.015 0.000 1.063 84 M CA 1.823 57.169 55.300 0.076 0.000 1.110 84 M CB -0.590 32.041 32.600 0.051 0.000 1.374 84 M HN 0.405 nan 8.290 nan 0.000 0.411 85 D N -0.681 119.688 120.400 -0.051 0.000 2.123 85 D HA -0.163 4.477 4.640 0.000 0.000 0.196 85 D C 2.104 178.414 176.300 0.016 0.000 0.992 85 D CA 1.662 55.627 54.000 -0.060 0.000 0.833 85 D CB -0.546 40.264 40.800 0.017 0.000 0.954 85 D HN 0.289 nan 8.370 nan 0.000 0.455 86 V N 0.817 120.739 119.914 0.014 0.000 2.358 86 V HA -0.190 3.930 4.120 0.000 0.000 0.246 86 V C 2.719 178.824 176.094 0.019 0.000 1.047 86 V CA 0.927 63.228 62.300 0.003 0.000 1.035 86 V CB -0.446 31.341 31.823 -0.061 0.000 0.658 86 V HN 0.047 nan 8.190 nan 0.000 0.452 87 V N -1.024 118.915 119.914 0.041 0.000 2.287 87 V HA -0.299 3.821 4.120 0.000 0.000 0.248 87 V C 2.242 178.360 176.094 0.040 0.000 1.053 87 V CA 2.195 64.532 62.300 0.062 0.000 1.027 87 V CB -0.790 31.103 31.823 0.116 0.000 0.646 87 V HN 0.508 nan 8.190 nan 0.000 0.447 88 Y N 0.575 120.771 120.300 -0.174 0.000 2.181 88 Y HA -0.177 4.374 4.550 0.000 0.000 0.288 88 Y C 2.516 178.348 175.900 -0.113 0.000 1.146 88 Y CA 1.289 59.211 58.100 -0.296 0.000 1.164 88 Y CB -1.019 36.920 38.460 -0.869 0.000 0.982 88 Y HN 0.193 nan 8.280 nan 0.000 0.515 89 A N -0.173 122.744 122.820 0.163 0.000 1.902 89 A HA -0.163 4.157 4.320 0.000 0.000 0.217 89 A C 2.278 179.906 177.584 0.073 0.000 1.181 89 A CA 1.628 53.792 52.037 0.212 0.000 0.623 89 A CB -1.085 18.002 19.000 0.146 0.000 0.818 89 A HN 0.472 nan 8.150 nan 0.000 0.443 90 L N -1.006 120.234 121.223 0.029 0.000 2.056 90 L HA -0.167 4.173 4.340 0.000 0.000 0.207 90 L C 2.567 179.443 176.870 0.009 0.000 1.078 90 L CA 1.692 56.535 54.840 0.005 0.000 0.749 90 L CB -0.327 41.745 42.059 0.023 0.000 0.901 90 L HN 0.314 nan 8.230 nan 0.000 0.433 91 K N 0.336 120.731 120.400 -0.008 0.000 2.152 91 K HA -0.158 4.162 4.320 0.000 0.000 0.206 91 K C 2.190 178.790 176.600 0.000 0.000 1.048 91 K CA 1.333 57.601 56.287 -0.032 0.000 0.933 91 K CB -0.084 32.345 32.500 -0.120 0.000 0.721 91 K HN 0.055 nan 8.250 nan 0.000 0.447 92 R N 0.212 120.738 120.500 0.042 0.000 2.120 92 R HA -0.073 4.267 4.340 0.000 0.000 0.234 92 R C 1.467 177.779 176.300 0.020 0.000 1.123 92 R CA 1.171 57.302 56.100 0.053 0.000 0.975 92 R CB -0.166 30.192 30.300 0.096 0.000 0.866 92 R HN 0.428 nan 8.270 nan 0.000 0.446 93 Q N -0.377 119.426 119.800 0.005 0.000 2.322 93 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 93 Q C 0.902 176.913 176.000 0.018 0.000 0.923 93 Q CA 0.657 56.459 55.803 -0.003 0.000 0.949 93 Q CB 0.450 29.166 28.738 -0.037 0.000 1.039 93 Q HN 0.492 nan 8.270 nan 0.000 0.496 94 G N 1.822 110.630 108.800 0.014 0.000 2.143 94 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 94 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 94 G C -0.117 174.792 174.900 0.015 0.000 0.991 94 G CA 0.002 45.109 45.100 0.012 0.000 0.689 94 G HN 0.329 nan 8.290 nan 0.000 0.522 95 R N 0.083 120.596 120.500 0.023 0.000 2.445 95 R HA 0.579 4.919 4.340 0.000 0.000 0.308 95 R C -0.809 175.496 176.300 0.008 0.000 0.961 95 R CA -0.482 55.634 56.100 0.026 0.000 0.862 95 R CB 1.539 31.885 30.300 0.077 0.000 1.144 95 R HN 0.106 nan 8.270 nan 0.000 0.447 96 T N 3.955 118.498 114.554 -0.017 0.000 2.788 96 T HA 0.244 4.594 4.350 0.000 0.000 0.296 96 T C -0.809 173.877 174.700 -0.024 0.000 1.009 96 T CA -0.536 61.558 62.100 -0.010 0.000 0.949 96 T CB 0.705 69.558 68.868 -0.024 0.000 0.946 96 T HN 0.181 nan 8.240 nan 0.000 0.453 97 L N 5.261 126.532 121.223 0.079 0.000 2.282 97 L HA 0.537 4.877 4.340 0.000 0.000 0.288 97 L C -1.362 175.711 176.870 0.338 0.000 1.033 97 L CA -0.556 54.368 54.840 0.141 0.000 0.807 97 L CB 0.231 42.377 42.059 0.146 0.000 1.209 97 L HN 0.446 nan 8.230 nan 0.000 0.423 98 Y N 3.900 124.270 120.300 0.117 0.000 2.334 98 Y HA 0.629 5.179 4.550 0.000 0.000 0.328 98 Y C 1.248 177.209 175.900 0.101 0.000 1.130 98 Y CA -1.097 57.056 58.100 0.090 0.000 1.163 98 Y CB 1.741 40.225 38.460 0.040 0.000 1.207 98 Y HN 0.745 nan 8.280 nan 0.000 0.471 99 G N 1.168 110.057 108.800 0.148 0.000 2.260 99 G HA2 -0.227 3.733 3.960 0.000 0.000 0.179 99 G HA3 -0.227 3.733 3.960 0.000 0.000 0.179 99 G C 0.041 174.680 174.900 -0.436 0.000 1.002 99 G CA -0.432 44.576 45.100 -0.153 0.000 0.677 99 G HN 0.471 nan 8.290 nan 0.000 0.486 100 F N 1.572 121.554 119.950 0.053 0.000 2.735 100 F HA 0.466 4.993 4.527 0.000 0.000 0.304 100 F C 1.906 177.726 175.800 0.033 0.000 1.119 100 F CA 0.413 58.438 58.000 0.043 0.000 1.280 100 F CB 1.249 40.281 39.000 0.053 0.000 0.994 100 F HN 0.178 nan 8.300 nan 0.000 0.520 101 G N -0.089 108.768 108.800 0.095 0.000 3.042 101 G HA2 0.305 4.265 3.960 0.000 0.000 0.212 101 G HA3 0.305 4.265 3.960 0.000 0.000 0.212 101 G C 0.850 175.770 174.900 0.033 0.000 1.166 101 G CA 0.272 45.413 45.100 0.068 0.000 0.767 101 G HN 0.404 nan 8.290 nan 0.000 0.546 102 G N 0.000 108.808 108.800 0.013 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925