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 3hty_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.114 45.100 0.024 0.000 0.502 24 S N -0.145 115.599 115.700 0.074 0.000 2.586 24 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 24 S C 0.838 175.499 174.600 0.102 0.000 1.281 24 S CA -0.167 58.078 58.200 0.076 0.000 1.035 24 S CB 0.584 63.827 63.200 0.072 0.000 0.962 24 S HN 1.023 nan 8.310 nan 0.000 0.512 25 I N 4.408 124.994 120.570 0.028 0.000 3.428 25 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 25 I C -0.108 176.014 176.117 0.008 0.000 1.287 25 I CA 0.155 61.431 61.300 -0.040 0.000 1.396 25 I CB 0.236 38.057 38.000 -0.298 0.000 1.062 25 I HN 0.391 nan 8.210 nan 0.000 0.471 26 V N 2.253 122.151 119.914 -0.025 0.000 2.529 26 V HA 0.470 4.590 4.120 -0.000 0.000 0.292 26 V C 0.616 176.678 176.094 -0.054 0.000 1.028 26 V CA 0.725 62.996 62.300 -0.048 0.000 1.074 26 V CB 0.035 31.878 31.823 0.032 0.000 0.958 26 V HN 0.545 nan 8.190 nan 0.000 0.481 27 G N 3.739 112.435 108.800 -0.173 0.000 2.337 27 G HA2 0.248 4.207 3.960 -0.000 0.000 0.298 27 G HA3 0.248 4.207 3.960 -0.000 0.000 0.298 27 G C -1.031 173.516 174.900 -0.588 0.000 1.335 27 G CA -0.676 44.145 45.100 -0.464 0.000 0.875 27 G HN 0.549 nan 8.290 nan 0.000 0.579 28 S N 0.138 115.445 115.700 -0.655 0.000 2.420 28 S HA 0.546 5.016 4.470 -0.000 0.000 0.313 28 S C -1.102 173.130 174.600 -0.614 0.000 1.079 28 S CA -0.238 57.685 58.200 -0.461 0.000 1.104 28 S CB 0.259 63.300 63.200 -0.265 0.000 0.969 28 S HN 0.409 nan 8.310 nan 0.000 0.471 29 W N 3.384 124.523 121.300 -0.268 0.000 2.429 29 W HA 0.599 5.259 4.660 -0.000 0.000 0.314 29 W C -0.173 176.164 176.519 -0.303 0.000 1.062 29 W CA -0.800 56.349 57.345 -0.327 0.000 1.211 29 W CB 1.193 30.281 29.460 -0.620 0.000 1.305 29 W HN 0.449 nan 8.180 nan 0.000 0.476 30 V N 0.553 120.610 119.914 0.238 0.000 3.007 30 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 30 V C -0.652 175.693 176.094 0.417 0.000 1.120 30 V CA -1.311 61.172 62.300 0.306 0.000 0.980 30 V CB 1.785 33.686 31.823 0.130 0.000 1.033 30 V HN 0.674 nan 8.190 nan 0.000 0.429 31 E N 2.809 123.213 120.200 0.341 0.000 2.320 31 E HA 0.774 5.124 4.350 -0.000 0.000 0.264 31 E C -3.102 173.558 176.600 0.101 0.000 0.923 31 E CA -2.613 53.881 56.400 0.157 0.000 0.796 31 E CB 2.204 31.914 29.700 0.017 0.000 1.262 31 E HN 0.487 nan 8.360 nan 0.000 0.428 32 P HA 0.027 nan 4.420 nan 0.000 0.271 32 P C -0.607 176.715 177.300 0.036 0.000 1.218 32 P CA -0.432 62.692 63.100 0.041 0.000 0.780 32 P CB 0.641 32.355 31.700 0.024 0.000 0.901 33 V N 5.762 125.698 119.914 0.037 0.000 2.479 33 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 33 V C -1.868 174.237 176.094 0.018 0.000 1.031 33 V CA -1.213 61.106 62.300 0.032 0.000 1.038 33 V CB 0.001 31.843 31.823 0.032 0.000 0.981 33 V HN 0.566 nan 8.190 nan 0.000 0.478 34 P HA 0.159 nan 4.420 nan 0.000 0.261 34 P C 0.925 178.228 177.300 0.005 0.000 1.183 34 P CA 1.302 64.405 63.100 0.004 0.000 0.761 34 P CB 0.397 32.096 31.700 -0.001 0.000 0.785 35 G N 2.811 111.613 108.800 0.003 0.000 2.162 35 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 35 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 35 G C -0.109 174.794 174.900 0.006 0.000 0.976 35 G CA -0.317 44.785 45.100 0.003 0.000 0.655 35 G HN 0.571 nan 8.290 nan 0.000 0.533 36 L N 0.868 122.096 121.223 0.009 0.000 2.481 36 L HA 0.669 5.009 4.340 -0.000 0.000 0.255 36 L C 0.468 177.345 176.870 0.012 0.000 1.192 36 L CA 0.145 54.991 54.840 0.010 0.000 0.924 36 L CB 0.127 42.193 42.059 0.013 0.000 1.179 36 L HN 0.531 nan 8.230 nan 0.000 0.491 37 E N 1.056 121.262 120.200 0.010 0.000 2.415 37 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 37 E C 1.231 177.837 176.600 0.011 0.000 0.995 37 E CA 0.320 56.726 56.400 0.010 0.000 0.915 37 E CB 0.198 29.903 29.700 0.007 0.000 0.951 37 E HN 1.321 nan 8.360 nan 0.000 0.449 38 G N 1.628 110.436 108.800 0.013 0.000 2.176 38 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.232 38 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.232 38 G C 0.309 175.218 174.900 0.016 0.000 0.986 38 G CA 0.336 45.444 45.100 0.013 0.000 0.643 38 G HN 0.742 nan 8.290 nan 0.000 0.522 39 Q N -0.435 119.377 119.800 0.020 0.000 2.394 39 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 39 Q C -0.235 175.786 176.000 0.035 0.000 1.089 39 Q CA -0.590 55.228 55.803 0.025 0.000 0.812 39 Q CB 3.261 32.014 28.738 0.024 0.000 1.353 39 Q HN 0.818 nan 8.270 nan 0.000 0.438 40 V N -1.083 118.856 119.914 0.043 0.000 3.001 40 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 40 V C -1.157 174.982 176.094 0.076 0.000 1.099 40 V CA -0.725 61.612 62.300 0.062 0.000 0.989 40 V CB 1.958 33.817 31.823 0.061 0.000 1.040 40 V HN 0.927 nan 8.190 nan 0.000 0.434 41 Q N 1.705 121.573 119.800 0.112 0.000 2.482 41 Q HA 0.912 5.252 4.340 -0.000 0.000 0.286 41 Q C -0.421 175.702 176.000 0.206 0.000 1.007 41 Q CA -0.338 55.544 55.803 0.131 0.000 0.801 41 Q CB 2.283 31.093 28.738 0.120 0.000 1.455 41 Q HN 1.749 nan 8.270 nan 0.000 0.398 42 G N 0.677 109.589 108.800 0.187 0.000 2.452 42 G HA2 0.362 4.322 3.960 -0.000 0.000 0.224 42 G HA3 0.362 4.322 3.960 -0.000 0.000 0.224 42 G C -2.026 172.911 174.900 0.060 0.000 1.208 42 G CA -0.330 44.870 45.100 0.166 0.000 0.946 42 G HN 0.814 nan 8.290 nan 0.000 0.481 43 I N 0.524 121.003 120.570 -0.152 0.000 2.686 43 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 43 I C -0.407 175.637 176.117 -0.122 0.000 1.114 43 I CA -0.867 60.339 61.300 -0.157 0.000 1.038 43 I CB 2.098 39.827 38.000 -0.451 0.000 1.238 43 I HN 0.706 nan 8.210 nan 0.000 0.420 47 E N 0.371 120.730 120.200 0.265 0.000 2.529 47 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 47 E C 0.922 177.614 176.600 0.154 0.000 0.966 47 E CA 1.750 58.294 56.400 0.240 0.000 0.937 47 E CB 0.832 30.609 29.700 0.129 0.000 0.923 47 E HN 0.850 nan 8.360 nan 0.000 0.468 48 G N 2.371 111.213 108.800 0.070 0.000 2.213 48 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 48 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 48 G C 0.867 175.623 174.900 -0.241 0.000 0.992 48 G CA 0.157 45.215 45.100 -0.069 0.000 0.632 48 G HN 1.186 nan 8.290 nan 0.000 0.511 49 G N -1.886 106.679 108.800 -0.391 0.000 2.211 49 G HA2 0.040 4.000 3.960 -0.000 0.000 0.201 49 G HA3 0.040 4.000 3.960 -0.000 0.000 0.201 49 G C 0.475 175.159 174.900 -0.359 0.000 0.997 49 G CA 0.448 45.028 45.100 -0.866 0.000 0.652 49 G HN 1.572 nan 8.290 nan 0.000 0.500 50 V N 1.538 121.457 119.914 0.009 0.000 2.637 50 V HA 0.590 4.710 4.120 -0.000 0.000 0.296 50 V C 0.824 177.112 176.094 0.323 0.000 1.046 50 V CA 0.764 63.138 62.300 0.123 0.000 1.066 50 V CB 1.233 33.114 31.823 0.096 0.000 0.968 50 V HN 1.297 nan 8.190 nan 0.000 0.483 51 A N 4.211 127.193 122.820 0.270 0.000 2.469 51 A HA 0.977 5.297 4.320 -0.000 0.000 0.299 51 A C -0.340 177.358 177.584 0.191 0.000 1.098 51 A CA -0.201 51.994 52.037 0.263 0.000 0.737 51 A CB 2.171 21.346 19.000 0.291 0.000 1.312 51 A HN 1.148 nan 8.150 nan 0.000 0.414 52 S N -0.163 115.636 115.700 0.165 0.000 2.550 52 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 52 S C -0.538 174.188 174.600 0.209 0.000 1.145 52 S CA -0.523 57.782 58.200 0.176 0.000 0.852 52 S CB 1.272 64.538 63.200 0.110 0.000 1.119 52 S HN 0.857 nan 8.310 nan 0.000 0.465 53 S N 0.790 116.639 115.700 0.248 0.000 2.584 53 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 53 S C -0.477 174.213 174.600 0.150 0.000 1.311 53 S CA -0.580 57.784 58.200 0.274 0.000 1.034 53 S CB 0.882 64.210 63.200 0.213 0.000 0.939 53 S HN 0.673 nan 8.310 nan 0.000 0.513 54 V N 4.734 124.731 119.914 0.138 0.000 2.350 54 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 54 V C 0.293 176.440 176.094 0.089 0.000 1.014 54 V CA -0.652 61.699 62.300 0.085 0.000 0.831 54 V CB 0.686 32.541 31.823 0.054 0.000 1.000 54 V HN 1.047 nan 8.190 nan 0.000 0.433 58 T N -0.890 113.632 114.554 -0.053 0.000 2.942 58 T HA 0.393 4.743 4.350 -0.000 0.000 0.265 58 T C 0.609 175.222 174.700 -0.145 0.000 1.062 58 T CA 1.102 63.148 62.100 -0.090 0.000 1.139 58 T CB -0.281 68.525 68.868 -0.103 0.000 0.883 58 T HN 0.354 nan 8.240 nan 0.000 0.468 59 L N 0.956 122.071 121.223 -0.181 0.000 2.381 59 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 59 L C -1.244 175.532 176.870 -0.157 0.000 0.997 59 L CA -1.367 53.320 54.840 -0.255 0.000 0.818 59 L CB 2.843 44.528 42.059 -0.624 0.000 1.310 59 L HN -0.154 nan 8.230 nan 0.000 0.416 60 V N 2.340 122.237 119.914 -0.029 0.000 2.284 60 V HA 0.284 4.404 4.120 -0.000 0.000 0.274 60 V C -0.652 175.487 176.094 0.076 0.000 1.023 60 V CA -0.528 61.790 62.300 0.030 0.000 0.808 60 V CB 0.627 32.482 31.823 0.053 0.000 1.035 60 V HN 0.394 nan 8.190 nan 0.000 0.445 61 Y N 2.781 123.197 120.300 0.192 0.000 2.511 61 Y HA 0.156 4.706 4.550 -0.000 0.000 0.332 61 Y C 1.416 177.367 175.900 0.084 0.000 1.177 61 Y CA 0.173 58.374 58.100 0.168 0.000 1.422 61 Y CB 0.786 39.350 38.460 0.173 0.000 1.271 61 Y HN 0.631 nan 8.280 nan 0.000 0.550 62 E N 0.418 120.738 120.200 0.201 0.000 2.467 62 E HA 0.131 4.481 4.350 -0.000 0.000 0.213 62 E C -0.308 176.353 176.600 0.100 0.000 0.823 62 E CA 0.324 56.788 56.400 0.107 0.000 1.233 62 E CB 0.748 30.464 29.700 0.026 0.000 1.233 62 E HN 0.526 nan 8.360 nan 0.000 0.585 63 S N 0.138 115.904 115.700 0.111 0.000 2.588 63 S HA 0.559 5.029 4.470 -0.000 0.000 0.269 63 S C -1.759 172.944 174.600 0.171 0.000 1.157 63 S CA -1.126 57.127 58.200 0.088 0.000 0.824 63 S CB 1.362 64.539 63.200 -0.038 0.000 1.126 63 S HN 0.302 nan 8.310 nan 0.000 0.464 64 W N 0.803 122.097 121.300 -0.010 0.000 3.033 64 W HA 0.826 5.486 4.660 -0.000 0.000 0.336 64 W C -1.706 174.806 176.519 -0.013 0.000 1.173 64 W CA -0.849 56.486 57.345 -0.017 0.000 1.185 64 W CB 1.415 30.855 29.460 -0.034 0.000 1.425 64 W HN 1.043 nan 8.180 nan 0.000 0.536 65 K N 1.893 122.380 120.400 0.144 0.000 2.543 65 K HA 0.221 4.541 4.320 -0.000 0.000 0.255 65 K C -1.565 175.156 176.600 0.203 0.000 0.934 65 K CA -0.415 55.856 56.287 -0.026 0.000 0.810 65 K CB 3.130 35.577 32.500 -0.088 0.000 1.315 65 K HN 0.652 nan 8.250 nan 0.000 0.433 66 Q N 2.965 122.896 119.800 0.217 0.000 2.293 66 Q HA 0.246 4.586 4.340 -0.000 0.000 0.261 66 Q C -1.245 174.812 176.000 0.094 0.000 0.960 66 Q CA -0.453 55.466 55.803 0.194 0.000 0.882 66 Q CB 1.453 30.344 28.738 0.255 0.000 1.275 66 Q HN 0.507 nan 8.270 nan 0.000 0.445 67 E N 3.642 123.882 120.200 0.066 0.000 2.518 67 E HA 0.321 4.670 4.350 -0.000 0.000 0.240 67 E C 0.042 176.662 176.600 0.033 0.000 0.996 67 E CA -0.033 56.391 56.400 0.039 0.000 0.768 67 E CB 1.333 31.049 29.700 0.027 0.000 1.329 67 E HN 1.026 nan 8.360 nan 0.000 0.408 68 G N 2.772 111.591 108.800 0.032 0.000 2.536 68 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.280 68 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.280 68 G C 0.947 175.860 174.900 0.022 0.000 1.152 68 G CA 0.467 45.581 45.100 0.024 0.000 0.970 68 G HN 0.534 nan 8.290 nan 0.000 0.549 69 T N -0.424 114.138 114.554 0.013 0.000 3.169 69 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 69 T C 0.700 175.405 174.700 0.008 0.000 1.111 69 T CA 1.201 63.303 62.100 0.005 0.000 1.010 69 T CB 0.107 68.974 68.868 -0.002 0.000 0.984 69 T HN 0.500 nan 8.240 nan 0.000 0.537 70 K N 1.454 121.867 120.400 0.021 0.000 2.130 70 K HA 0.538 4.858 4.320 -0.000 0.000 0.268 70 K C -1.020 175.608 176.600 0.046 0.000 0.983 70 K CA -0.914 55.390 56.287 0.029 0.000 0.893 70 K CB 2.170 34.689 32.500 0.032 0.000 1.066 70 K HN 0.182 nan 8.250 nan 0.000 0.450 71 L N 3.779 125.031 121.223 0.048 0.000 2.319 71 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 71 L C -1.233 175.695 176.870 0.096 0.000 1.005 71 L CA -0.577 54.308 54.840 0.076 0.000 0.828 71 L CB 0.929 43.004 42.059 0.026 0.000 1.227 71 L HN 0.436 nan 8.230 nan 0.000 0.415 72 I N 6.252 126.894 120.570 0.120 0.000 2.312 72 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 72 I C -0.518 175.686 176.117 0.145 0.000 1.008 72 I CA 0.039 61.407 61.300 0.113 0.000 1.226 72 I CB 1.183 39.227 38.000 0.073 0.000 1.371 72 I HN 0.446 nan 8.210 nan 0.000 0.468 73 L N 6.128 127.459 121.223 0.180 0.000 2.329 73 L HA 0.716 5.056 4.340 -0.000 0.000 0.279 73 L C 0.298 177.247 176.870 0.131 0.000 1.014 73 L CA -0.545 54.430 54.840 0.225 0.000 0.814 73 L CB 1.904 44.162 42.059 0.331 0.000 1.257 73 L HN 0.636 nan 8.230 nan 0.000 0.424 74 T N -0.714 113.826 114.554 -0.022 0.000 2.930 74 T HA 0.963 5.313 4.350 -0.000 0.000 0.290 74 T C -0.134 174.244 174.700 -0.537 0.000 1.052 74 T CA -0.178 61.695 62.100 -0.378 0.000 1.017 74 T CB 2.526 71.265 68.868 -0.215 0.000 1.137 74 T HN 0.922 nan 8.240 nan 0.000 0.511 75 G N 0.812 109.050 108.800 -0.935 0.000 2.367 75 G HA2 0.459 4.419 3.960 -0.000 0.000 0.272 75 G HA3 0.459 4.419 3.960 -0.000 0.000 0.272 75 G C -2.088 172.584 174.900 -0.380 0.000 1.271 75 G CA -0.961 43.819 45.100 -0.534 0.000 0.893 75 G HN 0.784 nan 8.290 nan 0.000 0.485 76 K N 0.053 120.490 120.400 0.061 0.000 2.270 76 K HA 0.775 5.094 4.320 -0.000 0.000 0.255 76 K C -0.523 176.284 176.600 0.345 0.000 0.936 76 K CA -0.426 55.979 56.287 0.197 0.000 0.809 76 K CB 1.865 34.416 32.500 0.086 0.000 1.131 76 K HN 0.533 nan 8.250 nan 0.000 0.427 77 S N 3.031 118.900 115.700 0.282 0.000 2.451 77 S HA 0.604 5.074 4.470 -0.000 0.000 0.301 77 S C -0.586 174.027 174.600 0.021 0.000 1.116 77 S CA -0.743 57.490 58.200 0.056 0.000 1.093 77 S CB 0.242 63.418 63.200 -0.040 0.000 1.017 77 S HN 0.462 nan 8.310 nan 0.000 0.482 78 I N 3.921 124.480 120.570 -0.018 0.000 2.378 78 I HA 0.703 4.873 4.170 -0.000 0.000 0.291 78 I C 0.529 176.631 176.117 -0.025 0.000 0.992 78 I CA -0.471 60.823 61.300 -0.011 0.000 1.154 78 I CB 1.774 39.769 38.000 -0.008 0.000 1.315 78 I HN 0.797 nan 8.210 nan 0.000 0.448 79 G N 3.839 112.630 108.800 -0.015 0.000 2.498 79 G HA2 0.139 4.099 3.960 -0.000 0.000 0.301 79 G HA3 0.139 4.099 3.960 -0.000 0.000 0.301 79 G C -0.655 174.239 174.900 -0.010 0.000 1.577 79 G CA -0.824 44.265 45.100 -0.018 0.000 0.868 79 G HN 0.577 nan 8.290 nan 0.000 0.599 80 N N -0.348 118.346 118.700 -0.009 0.000 2.716 80 N HA -0.237 4.502 4.740 -0.000 0.000 0.250 80 N C 1.562 177.071 175.510 -0.003 0.000 1.033 80 N CA 2.627 55.673 53.050 -0.006 0.000 0.727 80 N CB -0.997 37.486 38.487 -0.007 0.000 0.950 80 N HN 2.465 nan 8.380 nan 0.000 0.541 81 G N -1.774 107.025 108.800 -0.002 0.000 2.176 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 81 G C -0.179 174.723 174.900 0.003 0.000 0.979 81 G CA 0.517 45.618 45.100 0.001 0.000 0.641 81 G HN 0.456 nan 8.290 nan 0.000 0.530 82 Q N -0.012 119.790 119.800 0.004 0.000 2.348 82 Q HA 0.715 5.055 4.340 -0.000 0.000 0.271 82 Q C -0.765 175.242 176.000 0.011 0.000 1.067 82 Q CA -0.214 55.594 55.803 0.008 0.000 0.839 82 Q CB 2.032 30.775 28.738 0.009 0.000 1.354 82 Q HN 0.187 nan 8.270 nan 0.000 0.447 83 T N 2.489 117.054 114.554 0.018 0.000 2.965 83 T HA 0.621 4.971 4.350 -0.000 0.000 0.306 83 T C -0.121 174.600 174.700 0.036 0.000 0.991 83 T CA -0.495 61.621 62.100 0.026 0.000 1.001 83 T CB 0.248 69.129 68.868 0.022 0.000 0.984 83 T HN 0.530 nan 8.240 nan 0.000 0.446 84 I N -0.549 120.054 120.570 0.056 0.000 2.828 84 I HA 0.835 5.005 4.170 -0.000 0.000 0.302 84 I C -0.479 175.699 176.117 0.103 0.000 1.101 84 I CA -1.413 59.925 61.300 0.064 0.000 1.031 84 I CB 2.140 40.175 38.000 0.058 0.000 1.231 84 I HN 0.270 nan 8.210 nan 0.000 0.427 85 E N 3.495 123.736 120.200 0.068 0.000 2.373 85 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 85 E C -1.364 175.305 176.600 0.115 0.000 1.032 85 E CA 0.076 56.499 56.400 0.040 0.000 0.889 85 E CB 0.616 30.309 29.700 -0.011 0.000 0.984 85 E HN 0.490 nan 8.360 nan 0.000 0.425 86 F N 1.692 121.648 119.950 0.009 0.000 2.603 86 F HA 0.768 5.295 4.527 -0.000 0.000 0.317 86 F C -1.514 174.309 175.800 0.040 0.000 1.066 86 F CA -1.261 56.750 58.000 0.017 0.000 0.941 86 F CB 1.244 40.248 39.000 0.006 0.000 1.291 86 F HN 0.099 nan 8.300 nan 0.000 0.472 87 V N 2.258 122.282 119.914 0.182 0.000 2.525 87 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 87 V C -1.442 174.820 176.094 0.280 0.000 1.034 87 V CA -0.486 61.882 62.300 0.113 0.000 0.863 87 V CB 1.510 33.362 31.823 0.048 0.000 0.999 87 V HN 0.771 nan 8.190 nan 0.000 0.423 88 D N 2.407 123.017 120.400 0.350 0.000 2.350 88 D HA 0.735 5.375 4.640 -0.000 0.000 0.245 88 D C -0.020 176.396 176.300 0.193 0.000 1.036 88 D CA -0.086 54.087 54.000 0.289 0.000 0.848 88 D CB 2.472 43.487 40.800 0.358 0.000 1.307 88 D HN 0.511 nan 8.370 nan 0.000 0.469 92 I N 2.698 123.248 120.570 -0.034 0.000 2.322 92 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 92 I C 1.563 177.648 176.117 -0.053 0.000 1.060 92 I CA -0.304 60.959 61.300 -0.062 0.000 1.309 92 I CB 0.824 38.780 38.000 -0.072 0.000 1.415 92 I HN 0.080 nan 8.210 nan 0.000 0.492 93 K N 5.383 125.747 120.400 -0.061 0.000 2.242 93 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 93 K C 0.701 177.271 176.600 -0.050 0.000 1.050 93 K CA 0.625 56.883 56.287 -0.048 0.000 0.981 93 K CB 0.290 32.761 32.500 -0.048 0.000 0.795 93 K HN 0.527 nan 8.250 nan 0.000 0.477 94 R N 0.168 120.626 120.500 -0.070 0.000 2.604 94 R HA 0.321 4.661 4.340 -0.000 0.000 0.270 94 R C -2.094 174.145 176.300 -0.101 0.000 1.052 94 R CA -0.614 55.448 56.100 -0.064 0.000 0.902 94 R CB 1.183 31.455 30.300 -0.047 0.000 1.233 94 R HN -0.031 nan 8.270 nan 0.000 0.455 95 L N 3.397 124.574 121.223 -0.077 0.000 2.541 95 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 95 L C -1.139 175.726 176.870 -0.009 0.000 0.966 95 L CA 0.113 54.897 54.840 -0.093 0.000 0.871 95 L CB 1.824 43.817 42.059 -0.109 0.000 1.232 95 L HN 0.889 nan 8.230 nan 0.000 0.408 96 T N 0.920 115.502 114.554 0.047 0.000 2.724 96 T HA 0.758 5.108 4.350 -0.000 0.000 0.274 96 T C 1.068 175.861 174.700 0.154 0.000 0.984 96 T CA -0.105 62.044 62.100 0.082 0.000 1.024 96 T CB 1.148 70.057 68.868 0.068 0.000 1.320 96 T HN 0.621 nan 8.240 nan 0.000 0.555 97 A N 0.588 123.474 122.820 0.111 0.000 1.978 97 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 97 A C 1.400 179.056 177.584 0.121 0.000 1.170 97 A CA 2.173 54.269 52.037 0.099 0.000 0.636 97 A CB -1.111 17.919 19.000 0.049 0.000 0.810 97 A HN 0.985 nan 8.150 nan 0.000 0.448 98 D N -2.949 117.543 120.400 0.152 0.000 2.556 98 D HA 0.286 4.926 4.640 -0.000 0.000 0.237 98 D C -0.174 176.314 176.300 0.313 0.000 1.296 98 D CA 0.097 54.188 54.000 0.152 0.000 0.807 98 D CB 0.122 40.957 40.800 0.059 0.000 1.084 98 D HN 0.063 nan 8.370 nan 0.000 0.510 99 S N 0.160 116.081 115.700 0.368 0.000 2.547 99 S HA 0.636 5.106 4.470 -0.000 0.000 0.281 99 S C -1.735 172.894 174.600 0.049 0.000 1.118 99 S CA -0.801 57.568 58.200 0.283 0.000 0.947 99 S CB 2.090 65.364 63.200 0.122 0.000 1.053 99 S HN 0.233 nan 8.310 nan 0.000 0.482 100 L N 3.639 124.765 121.223 -0.163 0.000 2.404 100 L HA 0.720 5.059 4.340 -0.000 0.000 0.272 100 L C -1.614 175.141 176.870 -0.193 0.000 0.980 100 L CA -0.394 54.144 54.840 -0.503 0.000 0.836 100 L CB 1.453 42.708 42.059 -1.339 0.000 1.238 100 L HN 0.469 nan 8.230 nan 0.000 0.408 101 V N 6.252 126.071 119.914 -0.159 0.000 2.417 101 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 101 V C -0.058 175.967 176.094 -0.114 0.000 1.024 101 V CA -0.498 61.731 62.300 -0.119 0.000 0.861 101 V CB 1.567 33.338 31.823 -0.086 0.000 0.985 101 V HN 0.644 nan 8.190 nan 0.000 0.436 102 L N 3.538 124.695 121.223 -0.110 0.000 2.333 102 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 102 L C -0.521 176.309 176.870 -0.067 0.000 1.010 102 L CA -0.550 54.246 54.840 -0.075 0.000 0.818 102 L CB 2.215 44.254 42.059 -0.033 0.000 1.306 102 L HN 0.580 nan 8.230 nan 0.000 0.430 103 D N 1.511 121.887 120.400 -0.041 0.000 2.391 103 D HA 0.169 4.809 4.640 -0.000 0.000 0.245 103 D C -1.421 174.872 176.300 -0.013 0.000 1.069 103 D CA -0.342 53.639 54.000 -0.032 0.000 0.831 103 D CB 1.822 42.606 40.800 -0.026 0.000 1.204 103 D HN 0.370 nan 8.370 nan 0.000 0.503 104 N N 3.529 122.222 118.700 -0.012 0.000 2.626 104 N HA 0.044 4.784 4.740 -0.000 0.000 0.249 104 N C -0.608 174.901 175.510 -0.002 0.000 1.021 104 N CA -0.149 52.903 53.050 0.003 0.000 0.886 104 N CB 0.490 38.983 38.487 0.010 0.000 1.149 104 N HN 0.347 nan 8.380 nan 0.000 0.517 105 Q N 0.936 120.736 119.800 0.001 0.000 2.453 105 Q HA -0.178 4.162 4.340 -0.000 0.000 0.294 105 Q C 0.526 176.522 176.000 -0.007 0.000 1.295 105 Q CA 1.421 57.224 55.803 -0.001 0.000 0.853 105 Q CB -2.096 26.643 28.738 0.002 0.000 1.193 105 Q HN 1.121 nan 8.270 nan 0.000 0.461 109 I N 4.153 124.622 120.570 -0.169 0.000 2.355 109 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 109 I C -0.086 175.800 176.117 -0.384 0.000 0.999 109 I CA -0.745 60.370 61.300 -0.309 0.000 1.163 109 I CB 1.512 39.279 38.000 -0.389 0.000 1.316 109 I HN 0.264 nan 8.210 nan 0.000 0.454 110 R N 5.931 126.226 120.500 -0.343 0.000 2.246 110 R HA 0.487 4.827 4.340 -0.000 0.000 0.332 110 R C -1.504 174.672 176.300 -0.207 0.000 0.974 110 R CA -0.691 55.276 56.100 -0.221 0.000 0.837 110 R CB 1.245 31.483 30.300 -0.102 0.000 1.145 110 R HN 0.403 nan 8.270 nan 0.000 0.467 111 Y N 0.669 120.982 120.300 0.023 0.000 2.420 111 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 111 Y C 0.371 176.417 175.900 0.243 0.000 1.094 111 Y CA -0.860 57.318 58.100 0.130 0.000 1.126 111 Y CB 2.004 40.564 38.460 0.167 0.000 1.217 111 Y HN 0.578 nan 8.280 nan 0.000 0.462 112 A N 2.977 126.053 122.820 0.426 0.000 2.340 112 A HA 0.559 4.879 4.320 -0.000 0.000 0.331 112 A C -0.664 177.049 177.584 0.215 0.000 1.140 112 A CA -1.055 51.166 52.037 0.307 0.000 0.801 112 A CB 0.911 20.001 19.000 0.150 0.000 1.234 112 A HN 0.722 nan 8.150 nan 0.000 0.469 113 K N 1.722 122.103 120.400 -0.030 0.000 2.322 113 K HA 0.167 4.487 4.320 -0.000 0.000 0.283 113 K C -0.300 176.121 176.600 -0.298 0.000 1.042 113 K CA -0.087 55.872 56.287 -0.547 0.000 0.958 113 K CB 0.377 32.405 32.500 -0.785 0.000 0.984 113 K HN 0.799 nan 8.250 nan 0.000 0.473 114 Q N 2.310 121.921 119.800 -0.316 0.000 2.313 114 Q HA 0.075 4.415 4.340 -0.000 0.000 0.266 114 Q C 0.267 176.163 176.000 -0.173 0.000 0.989 114 Q CA -0.002 55.691 55.803 -0.184 0.000 0.890 114 Q CB 1.140 29.786 28.738 -0.153 0.000 1.200 114 Q HN 0.625 nan 8.270 nan 0.000 0.396 115 K N 0.000 120.333 120.400 -0.112 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 115 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 115 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543