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 1nmu_1_B DATA FIRST_RESID 2 DATA SEQUENCE APVKSQESIN QKLALVIKSG KYTLGYKSTV KSLRQGKSKL IIIAANTPVL DATA SEQUENCE RKSELEYYAM LSKTKVYYFQ GGNNELGTAV GKLFRVGVVS ILEAGDSDIL DATA SEQUENCE TTLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.643 177.584 0.098 0.000 1.274 2 A CA 0.000 52.077 52.037 0.066 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 P HA 0.133 nan 4.420 nan 0.000 0.246 3 P C 0.652 178.020 177.300 0.112 0.000 1.675 3 P CA 0.497 63.591 63.100 -0.010 0.000 0.908 3 P CB -0.372 31.242 31.700 -0.144 0.000 1.890 4 V N -2.765 117.240 119.914 0.152 0.000 3.140 4 V HA 0.358 4.477 4.120 -0.000 0.000 0.379 4 V C 0.367 176.540 176.094 0.133 0.000 1.296 4 V CA -0.189 62.180 62.300 0.115 0.000 1.351 4 V CB -0.797 31.075 31.823 0.083 0.000 1.311 4 V HN -0.026 nan 8.190 nan 0.000 0.508 5 K N 0.439 120.952 120.400 0.188 0.000 2.422 5 K HA 0.582 4.901 4.320 -0.000 0.000 0.251 5 K C 0.054 176.748 176.600 0.157 0.000 0.933 5 K CA -0.383 55.995 56.287 0.151 0.000 0.798 5 K CB 2.198 34.777 32.500 0.131 0.000 1.238 5 K HN 0.333 nan 8.250 nan 0.000 0.428 6 S N 1.096 116.860 115.700 0.106 0.000 2.563 6 S HA -0.084 4.386 4.470 -0.000 0.000 0.284 6 S C 1.091 175.774 174.600 0.138 0.000 1.331 6 S CA 0.163 58.426 58.200 0.104 0.000 1.047 6 S CB 0.988 64.226 63.200 0.063 0.000 0.859 6 S HN 0.740 nan 8.310 nan 0.000 0.514 7 Q N 1.697 121.604 119.800 0.178 0.000 2.167 7 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 7 Q C 1.228 177.273 176.000 0.075 0.000 0.970 7 Q CA 1.749 57.692 55.803 0.233 0.000 0.855 7 Q CB -0.100 28.820 28.738 0.305 0.000 0.911 7 Q HN 0.811 nan 8.270 nan 0.000 0.438 8 E N -0.027 120.205 120.200 0.054 0.000 2.106 8 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 8 E C 1.877 178.473 176.600 -0.007 0.000 0.984 8 E CA 1.223 57.630 56.400 0.013 0.000 0.806 8 E CB -0.273 29.436 29.700 0.015 0.000 0.750 8 E HN 0.165 nan 8.360 nan 0.000 0.458 9 S N -0.444 115.259 115.700 0.006 0.000 2.371 9 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 9 S C 1.763 176.334 174.600 -0.049 0.000 1.029 9 S CA 0.525 58.716 58.200 -0.015 0.000 0.978 9 S CB -0.071 63.130 63.200 0.002 0.000 0.833 9 S HN 0.094 nan 8.310 nan 0.000 0.466 10 I N 2.537 123.079 120.570 -0.046 0.000 2.179 10 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 10 I C 2.343 178.372 176.117 -0.146 0.000 1.088 10 I CA 1.442 62.674 61.300 -0.113 0.000 1.357 10 I CB -1.921 36.031 38.000 -0.080 0.000 1.051 10 I HN 0.402 nan 8.210 nan 0.000 0.409 11 N N 0.806 119.424 118.700 -0.137 0.000 2.149 11 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 11 N C 1.850 177.292 175.510 -0.113 0.000 1.019 11 N CA 1.333 54.297 53.050 -0.144 0.000 0.857 11 N CB 0.056 38.473 38.487 -0.117 0.000 0.997 11 N HN 0.333 nan 8.380 nan 0.000 0.426 12 Q N -0.031 119.717 119.800 -0.087 0.000 2.123 12 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 12 Q C 1.761 177.709 176.000 -0.087 0.000 0.966 12 Q CA 0.999 56.757 55.803 -0.074 0.000 0.845 12 Q CB -0.041 28.666 28.738 -0.053 0.000 0.907 12 Q HN 0.498 nan 8.270 nan 0.000 0.439 13 K N 0.513 120.854 120.400 -0.099 0.000 2.097 13 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 13 K C 2.214 178.736 176.600 -0.130 0.000 1.050 13 K CA 0.649 56.872 56.287 -0.107 0.000 0.938 13 K CB -0.018 32.409 32.500 -0.121 0.000 0.718 13 K HN 0.119 nan 8.250 nan 0.000 0.442 14 L N 0.528 121.658 121.223 -0.154 0.000 2.056 14 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 14 L C 2.541 179.290 176.870 -0.202 0.000 1.078 14 L CA 0.998 55.724 54.840 -0.190 0.000 0.749 14 L CB -0.471 41.468 42.059 -0.200 0.000 0.901 14 L HN 0.208 nan 8.230 nan 0.000 0.433 15 A N -0.362 122.364 122.820 -0.157 0.000 1.978 15 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 15 A C 2.255 179.766 177.584 -0.122 0.000 1.170 15 A CA 1.385 53.341 52.037 -0.136 0.000 0.636 15 A CB -0.626 18.316 19.000 -0.096 0.000 0.810 15 A HN 0.400 nan 8.150 nan 0.000 0.448 16 L N -0.540 120.619 121.223 -0.106 0.000 2.093 16 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 16 L C 2.488 179.306 176.870 -0.086 0.000 1.085 16 L CA 1.117 55.908 54.840 -0.080 0.000 0.755 16 L CB -0.218 41.801 42.059 -0.066 0.000 0.904 16 L HN 0.287 nan 8.230 nan 0.000 0.435 17 V N 0.237 120.076 119.914 -0.125 0.000 2.307 17 V HA -0.307 3.812 4.120 -0.000 0.000 0.245 17 V C 2.306 178.300 176.094 -0.166 0.000 1.045 17 V CA 1.753 63.980 62.300 -0.123 0.000 1.024 17 V CB -0.262 31.467 31.823 -0.157 0.000 0.651 17 V HN 0.336 nan 8.190 nan 0.000 0.449 18 I N -0.111 120.255 120.570 -0.340 0.000 2.286 18 I HA -0.277 3.892 4.170 -0.000 0.000 0.248 18 I C 2.551 178.639 176.117 -0.048 0.000 1.115 18 I CA 1.822 62.891 61.300 -0.386 0.000 1.392 18 I CB -0.375 37.384 38.000 -0.401 0.000 1.065 18 I HN 0.288 nan 8.210 nan 0.000 0.418 19 K N 0.775 121.141 120.400 -0.057 0.000 2.031 19 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 19 K C 1.890 178.498 176.600 0.013 0.000 1.049 19 K CA 1.826 58.106 56.287 -0.013 0.000 0.939 19 K CB 0.087 32.569 32.500 -0.029 0.000 0.717 19 K HN 0.350 nan 8.250 nan 0.000 0.438 20 S N -1.570 114.135 115.700 0.008 0.000 2.666 20 S HA 0.303 4.773 4.470 -0.000 0.000 0.239 20 S C 0.420 175.041 174.600 0.035 0.000 1.031 20 S CA -0.347 57.864 58.200 0.018 0.000 1.015 20 S CB 1.251 64.452 63.200 0.002 0.000 0.981 20 S HN 0.307 nan 8.310 nan 0.000 0.547 21 G N 0.860 109.698 108.800 0.063 0.000 3.209 21 G HA2 0.677 4.637 3.960 -0.000 0.000 0.236 21 G HA3 0.677 4.637 3.960 -0.000 0.000 0.236 21 G C -1.459 173.540 174.900 0.164 0.000 1.329 21 G CA -1.001 44.151 45.100 0.085 0.000 1.015 21 G HN 0.271 nan 8.290 nan 0.000 0.571 22 K N -0.354 120.137 120.400 0.151 0.000 2.270 22 K HA 0.609 4.929 4.320 -0.000 0.000 0.255 22 K C -1.598 175.116 176.600 0.190 0.000 0.936 22 K CA -0.569 55.784 56.287 0.110 0.000 0.809 22 K CB 2.176 34.684 32.500 0.013 0.000 1.131 22 K HN 0.662 nan 8.250 nan 0.000 0.427 23 Y N -2.293 117.991 120.300 -0.027 0.000 2.741 23 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 23 Y C -1.020 174.862 175.900 -0.030 0.000 1.226 23 Y CA -1.294 56.788 58.100 -0.030 0.000 1.072 23 Y CB 0.878 39.319 38.460 -0.031 0.000 1.331 23 Y HN 0.578 nan 8.280 nan 0.000 0.453 24 T N 0.115 114.657 114.554 -0.020 0.000 2.916 24 T HA 0.815 5.164 4.350 -0.000 0.000 0.292 24 T C -1.751 172.999 174.700 0.083 0.000 1.064 24 T CA -0.755 61.297 62.100 -0.080 0.000 1.011 24 T CB 1.947 70.770 68.868 -0.076 0.000 1.152 24 T HN 0.662 nan 8.240 nan 0.000 0.510 25 L N 1.137 122.388 121.223 0.047 0.000 2.386 25 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 25 L C 0.729 177.624 176.870 0.043 0.000 0.993 25 L CA 0.824 55.714 54.840 0.082 0.000 0.819 25 L CB 1.095 43.221 42.059 0.113 0.000 1.294 25 L HN 1.489 nan 8.230 nan 0.000 0.414 26 G N 1.502 110.333 108.800 0.052 0.000 2.730 26 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.686 26 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.686 26 G C 0.103 175.043 174.900 0.066 0.000 1.343 26 G CA 0.263 45.403 45.100 0.067 0.000 0.826 26 G HN 0.713 nan 8.290 nan 0.000 0.582 27 Y N 1.050 121.349 120.300 -0.002 0.000 2.030 27 Y HA -0.211 4.339 4.550 -0.000 0.000 0.274 27 Y C 2.996 178.877 175.900 -0.032 0.000 1.153 27 Y CA 3.133 61.230 58.100 -0.005 0.000 1.115 27 Y CB -0.303 38.161 38.460 0.006 0.000 0.969 27 Y HN 0.783 nan 8.280 nan 0.000 0.488 28 K N -0.221 120.230 120.400 0.084 0.000 2.034 28 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 28 K C 2.284 178.809 176.600 -0.125 0.000 1.051 28 K CA 2.480 58.758 56.287 -0.015 0.000 0.931 28 K CB -0.495 32.042 32.500 0.062 0.000 0.715 28 K HN 0.542 nan 8.250 nan 0.000 0.446 29 S N -0.742 114.906 115.700 -0.087 0.000 2.428 29 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 29 S C 1.915 176.433 174.600 -0.137 0.000 1.014 29 S CA 1.455 59.595 58.200 -0.100 0.000 0.957 29 S CB -0.340 62.817 63.200 -0.073 0.000 0.784 29 S HN 0.302 nan 8.310 nan 0.000 0.499 30 T N 2.925 117.382 114.554 -0.161 0.000 2.732 30 T HA -0.046 4.303 4.350 -0.000 0.000 0.261 30 T C 2.123 176.666 174.700 -0.261 0.000 1.040 30 T CA 1.606 63.603 62.100 -0.173 0.000 1.145 30 T CB -0.736 68.045 68.868 -0.144 0.000 0.866 30 T HN 0.537 nan 8.240 nan 0.000 0.427 31 V N 1.009 120.656 119.914 -0.445 0.000 2.490 31 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 31 V C 2.279 178.125 176.094 -0.413 0.000 1.061 31 V CA 1.938 63.881 62.300 -0.595 0.000 1.064 31 V CB -0.757 30.436 31.823 -1.049 0.000 0.670 31 V HN 0.370 nan 8.190 nan 0.000 0.461 32 K N 1.552 121.775 120.400 -0.296 0.000 2.057 32 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 32 K C 2.409 178.922 176.600 -0.145 0.000 1.049 32 K CA 1.979 58.151 56.287 -0.191 0.000 0.931 32 K CB -0.381 32.036 32.500 -0.138 0.000 0.714 32 K HN 0.755 nan 8.250 nan 0.000 0.440 33 S N 0.241 115.860 115.700 -0.136 0.000 2.423 33 S HA -0.101 4.368 4.470 -0.000 0.000 0.231 33 S C 1.864 176.414 174.600 -0.085 0.000 1.014 33 S CA 0.601 58.744 58.200 -0.095 0.000 0.965 33 S CB -0.143 63.009 63.200 -0.080 0.000 0.785 33 S HN 0.170 nan 8.310 nan 0.000 0.495 34 L N 1.946 123.100 121.223 -0.115 0.000 2.049 34 L HA 0.303 4.643 4.340 -0.000 0.000 0.203 34 L C 2.817 179.655 176.870 -0.053 0.000 1.074 34 L CA 1.545 56.340 54.840 -0.075 0.000 0.749 34 L CB -1.316 40.694 42.059 -0.082 0.000 0.907 34 L HN 0.350 nan 8.230 nan 0.000 0.439 35 R N -0.489 119.956 120.500 -0.092 0.000 2.127 35 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 35 R C 1.885 178.168 176.300 -0.028 0.000 1.134 35 R CA 1.437 57.512 56.100 -0.042 0.000 0.975 35 R CB -0.004 30.249 30.300 -0.079 0.000 0.865 35 R HN 0.478 nan 8.270 nan 0.000 0.447 36 Q N -1.147 118.625 119.800 -0.046 0.000 2.403 36 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 36 Q C 0.660 176.645 176.000 -0.025 0.000 0.932 36 Q CA 0.446 56.229 55.803 -0.033 0.000 0.945 36 Q CB 0.808 29.520 28.738 -0.042 0.000 1.045 36 Q HN 0.636 nan 8.270 nan 0.000 0.511 37 G N 1.548 110.334 108.800 -0.023 0.000 2.179 37 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 37 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 37 G C 0.669 175.558 174.900 -0.018 0.000 1.010 37 G CA 0.838 45.928 45.100 -0.016 0.000 0.736 37 G HN 0.329 nan 8.290 nan 0.000 0.513 38 K N -0.268 120.117 120.400 -0.025 0.000 2.323 38 K HA 0.205 4.525 4.320 -0.000 0.000 0.197 38 K C 1.590 178.178 176.600 -0.020 0.000 1.043 38 K CA 0.557 56.830 56.287 -0.024 0.000 0.997 38 K CB 0.319 32.800 32.500 -0.031 0.000 0.807 38 K HN 0.306 nan 8.250 nan 0.000 0.497 39 S N 1.142 116.828 115.700 -0.023 0.000 2.549 39 S HA 0.057 4.527 4.470 -0.000 0.000 0.279 39 S C 0.828 175.423 174.600 -0.007 0.000 1.321 39 S CA -0.248 57.943 58.200 -0.016 0.000 1.054 39 S CB 0.548 63.735 63.200 -0.022 0.000 0.899 39 S HN 0.046 nan 8.310 nan 0.000 0.497 40 K N 2.931 123.330 120.400 -0.002 0.000 2.354 40 K HA 0.341 4.661 4.320 -0.000 0.000 0.194 40 K C -0.040 176.561 176.600 0.003 0.000 1.045 40 K CA 0.081 56.368 56.287 0.001 0.000 1.026 40 K CB 0.013 32.514 32.500 0.002 0.000 0.866 40 K HN 0.583 nan 8.250 nan 0.000 0.530 41 L N 0.624 121.848 121.223 0.003 0.000 2.845 41 L HA 0.400 4.740 4.340 -0.000 0.000 0.256 41 L C -1.997 174.874 176.870 0.001 0.000 0.968 41 L CA -0.725 54.118 54.840 0.005 0.000 0.944 41 L CB 1.721 43.783 42.059 0.006 0.000 1.494 41 L HN 0.075 nan 8.230 nan 0.000 0.419 42 I N 0.783 121.351 120.570 -0.004 0.000 2.647 42 I HA 0.662 4.832 4.170 -0.000 0.000 0.295 42 I C -1.286 174.823 176.117 -0.013 0.000 1.078 42 I CA -0.805 60.489 61.300 -0.011 0.000 1.048 42 I CB 2.388 40.374 38.000 -0.024 0.000 1.239 42 I HN 0.505 nan 8.210 nan 0.000 0.421 43 I N 6.137 126.711 120.570 0.008 0.000 2.406 43 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 43 I C -0.588 175.552 176.117 0.039 0.000 0.999 43 I CA -0.455 60.878 61.300 0.054 0.000 1.124 43 I CB 2.051 40.099 38.000 0.080 0.000 1.289 43 I HN 0.478 nan 8.210 nan 0.000 0.441 44 I N 5.299 125.873 120.570 0.006 0.000 2.406 44 I HA 0.453 4.622 4.170 -0.000 0.000 0.290 44 I C 0.249 176.488 176.117 0.203 0.000 0.999 44 I CA -0.638 60.693 61.300 0.051 0.000 1.124 44 I CB 1.940 39.915 38.000 -0.041 0.000 1.289 44 I HN 0.628 nan 8.210 nan 0.000 0.441 45 A N 5.173 128.126 122.820 0.222 0.000 2.666 45 A HA 0.525 4.845 4.320 -0.000 0.000 0.312 45 A C 1.397 179.094 177.584 0.188 0.000 1.471 45 A CA 0.038 52.275 52.037 0.333 0.000 1.134 45 A CB 0.099 19.279 19.000 0.301 0.000 1.129 45 A HN 0.967 nan 8.150 nan 0.000 0.539 46 A N 2.617 125.563 122.820 0.210 0.000 1.997 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 46 A C 1.552 179.184 177.584 0.080 0.000 1.172 46 A CA 1.905 54.031 52.037 0.148 0.000 0.645 46 A CB -0.310 18.759 19.000 0.116 0.000 0.813 46 A HN 0.708 nan 8.150 nan 0.000 0.454 47 N N -0.506 118.258 118.700 0.106 0.000 2.276 47 N HA 0.028 4.768 4.740 -0.000 0.000 0.212 47 N C 0.166 175.670 175.510 -0.012 0.000 1.127 47 N CA 0.352 53.476 53.050 0.123 0.000 0.834 47 N CB 0.068 38.700 38.487 0.240 0.000 1.014 47 N HN 0.394 nan 8.380 nan 0.000 0.491 48 T N 1.652 116.034 114.554 -0.287 0.000 2.870 48 T HA 0.125 4.475 4.350 -0.000 0.000 0.300 48 T C -1.317 173.236 174.700 -0.246 0.000 0.989 48 T CA -1.325 60.395 62.100 -0.634 0.000 1.139 48 T CB 1.038 69.581 68.868 -0.542 0.000 0.920 48 T HN -0.004 nan 8.240 nan 0.000 0.537 49 P HA -0.177 nan 4.420 nan 0.000 0.223 49 P C 0.112 177.384 177.300 -0.046 0.000 0.816 49 P CA 0.730 63.798 63.100 -0.053 0.000 1.074 49 P CB -0.104 31.579 31.700 -0.029 0.000 0.700 50 V N 0.267 120.152 119.914 -0.048 0.000 2.348 50 V HA 0.483 4.602 4.120 -0.000 0.000 0.270 50 V C -0.735 175.332 176.094 -0.046 0.000 1.037 50 V CA -0.624 61.652 62.300 -0.040 0.000 0.872 50 V CB 0.009 31.811 31.823 -0.037 0.000 1.002 50 V HN 0.032 nan 8.190 nan 0.000 0.464 51 L N 7.308 128.512 121.223 -0.032 0.000 2.410 51 L HA 0.637 4.976 4.340 -0.000 0.000 0.270 51 L C 0.278 177.152 176.870 0.006 0.000 0.983 51 L CA -0.313 54.522 54.840 -0.008 0.000 0.822 51 L CB 2.050 44.113 42.059 0.006 0.000 1.285 51 L HN 0.572 nan 8.230 nan 0.000 0.409 52 R N 4.077 124.582 120.500 0.010 0.000 4.496 52 R HA 0.090 4.429 4.340 -0.000 0.000 0.211 52 R C 0.954 177.345 176.300 0.152 0.000 1.738 52 R CA -0.200 55.908 56.100 0.014 0.000 1.528 52 R CB -0.002 30.187 30.300 -0.185 0.000 1.414 52 R HN 0.677 nan 8.270 nan 0.000 0.812 53 K N 0.629 121.100 120.400 0.118 0.000 2.001 53 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 53 K C 1.739 178.439 176.600 0.167 0.000 1.050 53 K CA 1.822 58.199 56.287 0.150 0.000 0.934 53 K CB 0.101 32.675 32.500 0.123 0.000 0.718 53 K HN 0.120 nan 8.250 nan 0.000 0.443 54 S N 0.689 116.464 115.700 0.125 0.000 2.359 54 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 54 S C 1.698 176.394 174.600 0.160 0.000 1.035 54 S CA 1.653 59.925 58.200 0.120 0.000 1.018 54 S CB -0.243 62.996 63.200 0.065 0.000 0.876 54 S HN 0.369 nan 8.310 nan 0.000 0.448 55 E N 0.571 120.876 120.200 0.175 0.000 2.077 55 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 55 E C 2.082 178.921 176.600 0.397 0.000 0.989 55 E CA 0.962 57.508 56.400 0.242 0.000 0.800 55 E CB -0.228 29.678 29.700 0.343 0.000 0.746 55 E HN 0.408 nan 8.360 nan 0.000 0.452 56 L N 0.710 122.172 121.223 0.398 0.000 2.046 56 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 56 L C 2.309 179.325 176.870 0.244 0.000 1.077 56 L CA 1.295 56.328 54.840 0.321 0.000 0.747 56 L CB -0.265 41.933 42.059 0.231 0.000 0.896 56 L HN 0.122 nan 8.230 nan 0.000 0.432 57 E N -1.034 119.292 120.200 0.210 0.000 2.110 57 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 57 E C 1.955 178.640 176.600 0.141 0.000 0.988 57 E CA 1.267 57.767 56.400 0.167 0.000 0.804 57 E CB -0.133 29.678 29.700 0.184 0.000 0.745 57 E HN 0.437 nan 8.360 nan 0.000 0.458 58 Y N -0.243 120.070 120.300 0.020 0.000 2.181 58 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 58 Y C 1.664 177.507 175.900 -0.096 0.000 1.146 58 Y CA 1.568 59.618 58.100 -0.082 0.000 1.164 58 Y CB -0.156 38.184 38.460 -0.201 0.000 0.982 58 Y HN 0.041 nan 8.280 nan 0.000 0.515 59 Y N -0.305 120.086 120.300 0.150 0.000 2.242 59 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 59 Y C 2.609 178.477 175.900 -0.054 0.000 1.137 59 Y CA 1.091 59.211 58.100 0.034 0.000 1.181 59 Y CB -0.994 37.501 38.460 0.058 0.000 0.989 59 Y HN 0.249 nan 8.280 nan 0.000 0.527 60 A N -0.259 122.630 122.820 0.116 0.000 1.930 60 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 60 A C 2.332 179.910 177.584 -0.011 0.000 1.175 60 A CA 1.659 53.722 52.037 0.044 0.000 0.627 60 A CB -0.748 18.275 19.000 0.038 0.000 0.815 60 A HN 0.533 nan 8.150 nan 0.000 0.443 61 M N -0.973 118.589 119.600 -0.063 0.000 2.077 61 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 61 M C 1.685 177.895 176.300 -0.151 0.000 1.070 61 M CA 1.732 56.965 55.300 -0.112 0.000 1.125 61 M CB -0.216 32.286 32.600 -0.163 0.000 1.339 61 M HN 0.272 nan 8.290 nan 0.000 0.409 62 L N 0.597 121.669 121.223 -0.253 0.000 2.191 62 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 62 L C 2.558 179.385 176.870 -0.072 0.000 1.103 62 L CA 1.834 56.552 54.840 -0.203 0.000 0.769 62 L CB -0.693 41.200 42.059 -0.277 0.000 0.908 62 L HN 0.560 nan 8.230 nan 0.000 0.438 63 S N -2.166 113.515 115.700 -0.031 0.000 2.556 63 S HA 0.060 4.530 4.470 -0.000 0.000 0.216 63 S C 0.713 175.306 174.600 -0.011 0.000 0.970 63 S CA -0.449 57.749 58.200 -0.004 0.000 0.912 63 S CB -0.164 63.047 63.200 0.019 0.000 0.790 63 S HN 0.317 nan 8.310 nan 0.000 0.504 64 K N 1.169 121.556 120.400 -0.022 0.000 3.150 64 K HA -0.111 4.209 4.320 -0.000 0.000 0.267 64 K C -0.940 175.658 176.600 -0.004 0.000 1.028 64 K CA 0.900 57.178 56.287 -0.015 0.000 0.753 64 K CB -2.650 29.843 32.500 -0.013 0.000 1.288 64 K HN 0.526 nan 8.250 nan 0.000 0.473 65 T N 1.193 115.746 114.554 -0.001 0.000 2.797 65 T HA 0.277 4.627 4.350 -0.000 0.000 0.279 65 T C 0.252 174.958 174.700 0.009 0.000 0.991 65 T CA -0.798 61.304 62.100 0.004 0.000 0.979 65 T CB 1.667 70.536 68.868 0.002 0.000 0.943 65 T HN 0.064 nan 8.240 nan 0.000 0.444 66 K N 1.631 122.040 120.400 0.015 0.000 2.355 66 K HA 0.447 4.767 4.320 -0.000 0.000 0.270 66 K C -0.235 176.372 176.600 0.012 0.000 1.003 66 K CA -0.443 55.859 56.287 0.025 0.000 0.957 66 K CB 0.902 33.426 32.500 0.040 0.000 0.939 66 K HN 0.377 nan 8.250 nan 0.000 0.482 67 V N 3.705 123.617 119.914 -0.002 0.000 2.656 67 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 67 V C -1.868 174.167 176.094 -0.100 0.000 1.051 67 V CA -0.683 61.557 62.300 -0.100 0.000 0.893 67 V CB 1.362 33.048 31.823 -0.227 0.000 0.999 67 V HN 0.721 nan 8.190 nan 0.000 0.426 68 Y N 6.022 126.187 120.300 -0.226 0.000 2.393 68 Y HA 0.736 5.286 4.550 -0.000 0.000 0.341 68 Y C -1.473 174.313 175.900 -0.191 0.000 0.988 68 Y CA -1.057 56.983 58.100 -0.100 0.000 1.078 68 Y CB 1.910 40.369 38.460 -0.002 0.000 1.203 68 Y HN 0.709 nan 8.280 nan 0.000 0.453 69 Y N 6.694 126.728 120.300 -0.444 0.000 2.331 69 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 69 Y C -0.788 175.054 175.900 -0.095 0.000 0.992 69 Y CA -0.915 57.088 58.100 -0.162 0.000 1.121 69 Y CB 0.848 39.210 38.460 -0.163 0.000 1.184 69 Y HN 0.590 nan 8.280 nan 0.000 0.469 70 F N 5.237 125.335 119.950 0.247 0.000 2.411 70 F HA 0.229 4.756 4.527 -0.000 0.000 0.355 70 F C 1.027 176.949 175.800 0.203 0.000 1.117 70 F CA -0.987 57.186 58.000 0.289 0.000 1.139 70 F CB 1.095 40.264 39.000 0.281 0.000 1.120 70 F HN 0.639 nan 8.300 nan 0.000 0.493 71 Q N 4.043 123.492 119.800 -0.584 0.000 2.384 71 Q HA 0.240 4.580 4.340 -0.000 0.000 0.207 71 Q C 0.907 176.520 176.000 -0.645 0.000 0.904 71 Q CA 0.287 55.803 55.803 -0.478 0.000 0.933 71 Q CB -0.005 28.593 28.738 -0.234 0.000 1.077 71 Q HN 0.758 nan 8.270 nan 0.000 0.522 72 G N 1.014 109.019 108.800 -1.324 0.000 2.699 72 G HA2 0.365 4.325 3.960 -0.000 0.000 0.246 72 G HA3 0.365 4.325 3.960 -0.000 0.000 0.246 72 G C -0.026 174.730 174.900 -0.240 0.000 1.219 72 G CA 0.100 44.817 45.100 -0.639 0.000 0.866 72 G HN 0.294 nan 8.290 nan 0.000 0.572 73 G N -1.757 106.966 108.800 -0.128 0.000 2.552 73 G HA2 0.262 4.222 3.960 -0.000 0.000 0.318 73 G HA3 0.262 4.222 3.960 -0.000 0.000 0.318 73 G C 0.848 175.389 174.900 -0.599 0.000 1.240 73 G CA -0.394 44.580 45.100 -0.209 0.000 1.002 73 G HN 0.655 nan 8.290 nan 0.000 0.493 74 N N -0.135 117.942 118.700 -1.039 0.000 2.364 74 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 74 N C 0.520 175.808 175.510 -0.371 0.000 1.022 74 N CA 0.128 52.574 53.050 -1.006 0.000 0.883 74 N CB -0.167 37.956 38.487 -0.607 0.000 0.965 74 N HN 0.600 nan 8.380 nan 0.000 0.438 75 N N 1.626 120.186 118.700 -0.233 0.000 2.492 75 N HA -0.104 4.636 4.740 -0.000 0.000 0.260 75 N C -0.584 174.879 175.510 -0.078 0.000 1.215 75 N CA 0.359 53.341 53.050 -0.113 0.000 0.923 75 N CB 0.484 38.927 38.487 -0.073 0.000 1.092 75 N HN 0.319 nan 8.380 nan 0.000 0.448 76 E N -0.531 119.640 120.200 -0.048 0.000 2.210 76 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 76 E C -1.229 175.362 176.600 -0.015 0.000 1.339 76 E CA 0.425 56.810 56.400 -0.024 0.000 0.699 76 E CB -1.792 27.902 29.700 -0.009 0.000 1.126 76 E HN 0.543 nan 8.360 nan 0.000 0.355 77 L N 0.779 121.983 121.223 -0.032 0.000 2.331 77 L HA 0.659 4.998 4.340 -0.000 0.000 0.275 77 L C 1.278 178.127 176.870 -0.034 0.000 1.022 77 L CA -0.499 54.323 54.840 -0.030 0.000 0.812 77 L CB 1.627 43.654 42.059 -0.054 0.000 1.257 77 L HN 0.339 nan 8.230 nan 0.000 0.435 78 G N 0.339 109.111 108.800 -0.047 0.000 2.588 78 G HA2 0.239 4.199 3.960 -0.000 0.000 0.278 78 G HA3 0.239 4.199 3.960 -0.000 0.000 0.278 78 G C 0.725 175.594 174.900 -0.052 0.000 1.307 78 G CA -0.156 44.916 45.100 -0.048 0.000 1.016 78 G HN 0.652 nan 8.290 nan 0.000 0.503 79 T N 0.874 115.400 114.554 -0.047 0.000 2.622 79 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 79 T C 2.849 177.514 174.700 -0.058 0.000 1.047 79 T CA 2.171 64.246 62.100 -0.042 0.000 1.159 79 T CB -0.562 68.283 68.868 -0.038 0.000 0.863 79 T HN 0.630 nan 8.240 nan 0.000 0.422 80 A N 0.775 123.543 122.820 -0.087 0.000 1.865 80 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 80 A C 2.563 180.068 177.584 -0.132 0.000 1.191 80 A CA 1.837 53.802 52.037 -0.119 0.000 0.623 80 A CB -1.275 17.636 19.000 -0.149 0.000 0.826 80 A HN 0.357 nan 8.150 nan 0.000 0.444 81 V N 0.147 119.957 119.914 -0.174 0.000 2.720 81 V HA -0.083 4.037 4.120 -0.000 0.000 0.256 81 V C 2.249 178.273 176.094 -0.118 0.000 1.082 81 V CA 2.281 64.420 62.300 -0.268 0.000 1.101 81 V CB -0.783 30.787 31.823 -0.423 0.000 0.693 81 V HN 0.569 nan 8.190 nan 0.000 0.479 82 G N -0.458 108.313 108.800 -0.048 0.000 2.403 82 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.216 82 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.216 82 G C 1.606 176.558 174.900 0.086 0.000 1.154 82 G CA 0.767 45.889 45.100 0.036 0.000 0.784 82 G HN 0.529 nan 8.290 nan 0.000 0.538 83 K N -0.115 120.303 120.400 0.032 0.000 2.025 83 K HA 0.127 4.447 4.320 -0.000 0.000 0.207 83 K C 2.371 179.005 176.600 0.056 0.000 1.049 83 K CA 0.570 56.882 56.287 0.042 0.000 0.933 83 K CB -0.380 32.126 32.500 0.011 0.000 0.714 83 K HN 0.215 nan 8.250 nan 0.000 0.438 84 L N 0.500 121.737 121.223 0.023 0.000 1.971 84 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 84 L C 2.354 179.288 176.870 0.106 0.000 1.072 84 L CA 1.726 56.585 54.840 0.031 0.000 0.758 84 L CB -0.337 41.689 42.059 -0.055 0.000 0.889 84 L HN 0.142 nan 8.230 nan 0.000 0.433 85 F N 0.515 120.485 119.950 0.033 0.000 2.202 85 F HA -0.256 4.270 4.527 -0.000 0.000 0.301 85 F C 2.696 178.548 175.800 0.088 0.000 1.082 85 F CA 1.617 59.687 58.000 0.116 0.000 1.313 85 F CB -0.196 38.892 39.000 0.147 0.000 1.024 85 F HN -0.001 nan 8.300 nan 0.000 0.495 86 R N -0.389 120.210 120.500 0.165 0.000 2.073 86 R HA -0.079 4.260 4.340 -0.000 0.000 0.229 86 R C 2.032 178.336 176.300 0.006 0.000 1.120 86 R CA 1.689 57.843 56.100 0.089 0.000 0.967 86 R CB -0.274 30.097 30.300 0.117 0.000 0.862 86 R HN 0.378 nan 8.270 nan 0.000 0.436 87 V N -3.701 116.224 119.914 0.019 0.000 3.647 87 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 87 V C 1.194 177.294 176.094 0.011 0.000 1.314 87 V CA 0.762 63.075 62.300 0.021 0.000 1.125 87 V CB 0.313 32.163 31.823 0.046 0.000 0.907 87 V HN 0.492 nan 8.190 nan 0.000 0.434 88 G N 0.979 109.763 108.800 -0.027 0.000 2.609 88 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 88 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 88 G C 0.308 175.234 174.900 0.043 0.000 1.177 88 G CA 0.648 45.738 45.100 -0.017 0.000 0.707 88 G HN 1.508 nan 8.290 nan 0.000 0.513 89 V N -0.877 119.070 119.914 0.054 0.000 2.789 89 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 89 V C -0.272 175.851 176.094 0.048 0.000 1.073 89 V CA -0.982 61.350 62.300 0.053 0.000 0.921 89 V CB 2.131 33.984 31.823 0.050 0.000 1.009 89 V HN 0.638 nan 8.190 nan 0.000 0.426 90 V N 1.921 121.860 119.914 0.041 0.000 2.577 90 V HA 0.632 4.752 4.120 -0.000 0.000 0.303 90 V C -0.171 175.949 176.094 0.042 0.000 1.042 90 V CA -0.231 62.102 62.300 0.054 0.000 0.872 90 V CB 2.080 33.919 31.823 0.028 0.000 0.998 90 V HN 1.010 nan 8.190 nan 0.000 0.423 91 S N 5.059 120.795 115.700 0.060 0.000 2.456 91 S HA 0.699 5.169 4.470 -0.000 0.000 0.316 91 S C -0.739 173.903 174.600 0.070 0.000 1.089 91 S CA -0.466 57.754 58.200 0.034 0.000 1.101 91 S CB 0.591 63.789 63.200 -0.003 0.000 0.995 91 S HN 0.454 nan 8.310 nan 0.000 0.468 92 I N 6.423 127.020 120.570 0.045 0.000 2.325 92 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 92 I C 0.911 177.050 176.117 0.037 0.000 1.019 92 I CA 0.145 61.480 61.300 0.057 0.000 1.302 92 I CB 1.182 39.194 38.000 0.019 0.000 1.401 92 I HN 0.726 nan 8.210 nan 0.000 0.485 93 L N 4.193 125.443 121.223 0.046 0.000 2.357 93 L HA 0.325 4.665 4.340 -0.000 0.000 0.211 93 L C 0.176 177.055 176.870 0.016 0.000 1.075 93 L CA 0.423 55.272 54.840 0.015 0.000 0.830 93 L CB -0.031 42.026 42.059 -0.004 0.000 0.996 93 L HN 0.483 nan 8.230 nan 0.000 0.467 94 E N -0.315 119.905 120.200 0.032 0.000 2.291 94 E HA 0.336 4.686 4.350 -0.000 0.000 0.276 94 E C -0.077 176.540 176.600 0.029 0.000 0.896 94 E CA -0.013 56.402 56.400 0.024 0.000 0.774 94 E CB 2.316 32.030 29.700 0.022 0.000 1.227 94 E HN -0.043 nan 8.360 nan 0.000 0.413 95 A N 2.399 125.225 122.820 0.011 0.000 1.968 95 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 95 A C 1.282 178.865 177.584 -0.001 0.000 1.169 95 A CA 1.776 53.812 52.037 -0.001 0.000 0.638 95 A CB -0.496 18.498 19.000 -0.011 0.000 0.812 95 A HN 0.948 nan 8.150 nan 0.000 0.446 96 G N -0.407 108.395 108.800 0.005 0.000 2.536 96 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.280 96 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.280 96 G C 0.294 175.191 174.900 -0.005 0.000 1.152 96 G CA 0.448 45.550 45.100 0.003 0.000 0.970 96 G HN 0.295 nan 8.290 nan 0.000 0.549 97 D N 0.999 121.394 120.400 -0.010 0.000 2.340 97 D HA 0.299 4.938 4.640 -0.000 0.000 0.220 97 D C 1.318 177.605 176.300 -0.020 0.000 1.039 97 D CA 1.019 55.011 54.000 -0.013 0.000 0.866 97 D CB 0.375 41.167 40.800 -0.013 0.000 0.913 97 D HN 0.402 nan 8.370 nan 0.000 0.523 98 S N 0.995 116.679 115.700 -0.026 0.000 2.601 98 S HA 0.088 4.558 4.470 -0.000 0.000 0.271 98 S C 0.509 175.089 174.600 -0.032 0.000 1.305 98 S CA -0.606 57.572 58.200 -0.037 0.000 1.022 98 S CB 1.021 64.191 63.200 -0.051 0.000 0.940 98 S HN 0.081 nan 8.310 nan 0.000 0.525 99 D N 3.223 123.601 120.400 -0.037 0.000 2.424 99 D HA 0.039 4.678 4.640 -0.000 0.000 0.220 99 D C 1.319 177.594 176.300 -0.041 0.000 1.150 99 D CA -0.211 53.770 54.000 -0.031 0.000 0.831 99 D CB -0.489 40.296 40.800 -0.026 0.000 0.981 99 D HN 0.507 nan 8.370 nan 0.000 0.500 100 I N -0.154 120.382 120.570 -0.056 0.000 2.248 100 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 100 I C 1.460 177.541 176.117 -0.061 0.000 1.107 100 I CA 0.976 62.229 61.300 -0.079 0.000 1.373 100 I CB 0.208 38.151 38.000 -0.094 0.000 1.055 100 I HN 0.016 nan 8.210 nan 0.000 0.418 101 L N 0.348 121.549 121.223 -0.037 0.000 2.156 101 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 101 L C 2.512 179.376 176.870 -0.010 0.000 1.095 101 L CA 2.196 57.024 54.840 -0.020 0.000 0.770 101 L CB -1.048 41.005 42.059 -0.012 0.000 0.914 101 L HN 0.453 nan 8.230 nan 0.000 0.439 102 T N -7.109 107.437 114.554 -0.012 0.000 3.086 102 T HA 0.004 4.354 4.350 -0.000 0.000 0.250 102 T C 1.436 176.136 174.700 -0.001 0.000 1.074 102 T CA 0.813 62.911 62.100 -0.003 0.000 0.988 102 T CB 0.008 68.874 68.868 -0.003 0.000 0.988 102 T HN 0.140 nan 8.240 nan 0.000 0.530 103 T N -0.252 114.295 114.554 -0.012 0.000 3.004 103 T HA 0.422 4.772 4.350 -0.000 0.000 0.266 103 T C 0.744 175.438 174.700 -0.009 0.000 0.986 103 T CA -0.172 61.922 62.100 -0.010 0.000 0.902 103 T CB 0.012 68.864 68.868 -0.027 0.000 1.118 103 T HN 0.219 nan 8.240 nan 0.000 0.522 104 L N 0.729 121.939 121.223 -0.021 0.000 2.993 104 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 104 L C 0.653 177.577 176.870 0.090 0.000 1.154 104 L CA 0.180 55.016 54.840 -0.007 0.000 0.972 104 L CB 0.782 42.713 42.059 -0.214 0.000 1.373 104 L HN 0.270 nan 8.230 nan 0.000 0.564 105 A N 0.000 122.850 122.820 0.050 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.071 52.037 0.057 0.000 0.836 105 A CB 0.000 19.021 19.000 0.035 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486