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_K 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 0.000 174.923 174.900 0.038 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 24 S N 0.755 116.502 115.700 0.079 0.000 2.586 24 S HA 0.525 4.995 4.470 0.000 0.000 0.274 24 S C 0.960 175.632 174.600 0.120 0.000 1.281 24 S CA -0.155 58.094 58.200 0.083 0.000 1.035 24 S CB 0.649 63.890 63.200 0.067 0.000 0.962 24 S HN 1.031 nan 8.310 nan 0.000 0.512 25 I N 4.055 124.666 120.570 0.070 0.000 3.251 25 I HA 0.134 4.304 4.170 0.000 0.000 0.277 25 I C -0.079 176.050 176.117 0.020 0.000 1.268 25 I CA 0.186 61.523 61.300 0.061 0.000 1.449 25 I CB 0.255 38.166 38.000 -0.149 0.000 1.083 25 I HN 0.379 nan 8.210 nan 0.000 0.464 26 V N 2.578 122.437 119.914 -0.092 0.000 2.540 26 V HA 0.421 4.541 4.120 0.000 0.000 0.297 26 V C 0.630 176.638 176.094 -0.143 0.000 1.024 26 V CA 0.840 63.046 62.300 -0.157 0.000 1.105 26 V CB -0.271 31.539 31.823 -0.021 0.000 0.938 26 V HN 0.575 nan 8.190 nan 0.000 0.482 27 G N 3.976 112.629 108.800 -0.245 0.000 2.369 27 G HA2 0.209 4.169 3.960 0.000 0.000 0.293 27 G HA3 0.209 4.169 3.960 0.000 0.000 0.293 27 G C -0.958 173.617 174.900 -0.542 0.000 1.301 27 G CA -0.626 44.226 45.100 -0.413 0.000 0.913 27 G HN 0.599 nan 8.290 nan 0.000 0.540 28 S N -0.279 115.057 115.700 -0.606 0.000 2.457 28 S HA 0.631 5.101 4.470 0.000 0.000 0.289 28 S C -1.225 172.977 174.600 -0.663 0.000 1.163 28 S CA -0.162 57.754 58.200 -0.474 0.000 1.078 28 S CB 0.684 63.719 63.200 -0.274 0.000 0.987 28 S HN 0.443 nan 8.310 nan 0.000 0.482 29 W N 2.981 124.136 121.300 -0.242 0.000 2.475 29 W HA 0.587 5.247 4.660 0.000 0.000 0.320 29 W C -0.318 176.062 176.519 -0.232 0.000 1.022 29 W CA -0.808 56.383 57.345 -0.257 0.000 1.240 29 W CB 1.297 30.483 29.460 -0.455 0.000 1.328 29 W HN 0.530 nan 8.180 nan 0.000 0.439 30 V N 0.306 120.369 119.914 0.248 0.000 3.102 30 V HA 0.791 4.911 4.120 0.000 0.000 0.312 30 V C -0.630 175.686 176.094 0.371 0.000 1.135 30 V CA -1.302 61.163 62.300 0.276 0.000 1.022 30 V CB 1.952 33.838 31.823 0.105 0.000 1.056 30 V HN 0.613 nan 8.190 nan 0.000 0.436 31 E N 1.395 121.760 120.200 0.275 0.000 2.369 31 E HA 0.712 5.062 4.350 0.000 0.000 0.270 31 E C -3.154 173.495 176.600 0.082 0.000 0.909 31 E CA -2.496 53.981 56.400 0.128 0.000 0.775 31 E CB 2.172 31.887 29.700 0.024 0.000 1.270 31 E HN 0.472 nan 8.360 nan 0.000 0.445 32 P HA -0.016 nan 4.420 nan 0.000 0.269 32 P C -0.565 176.755 177.300 0.032 0.000 1.215 32 P CA -0.342 62.778 63.100 0.033 0.000 0.780 32 P CB 0.502 32.213 31.700 0.019 0.000 0.898 33 V N 4.974 124.907 119.914 0.030 0.000 2.432 33 V HA 0.170 4.290 4.120 0.000 0.000 0.271 33 V C -1.844 174.261 176.094 0.018 0.000 1.046 33 V CA -1.615 60.702 62.300 0.029 0.000 0.945 33 V CB 0.352 32.193 31.823 0.030 0.000 0.992 33 V HN 0.569 nan 8.190 nan 0.000 0.471 34 P HA 0.077 nan 4.420 nan 0.000 0.260 34 P C 1.044 178.349 177.300 0.009 0.000 1.172 34 P CA 1.278 64.382 63.100 0.008 0.000 0.760 34 P CB 0.385 32.089 31.700 0.006 0.000 0.773 35 G N 2.620 111.424 108.800 0.006 0.000 2.189 35 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 35 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 35 G C -0.061 174.843 174.900 0.007 0.000 0.975 35 G CA -0.016 45.087 45.100 0.006 0.000 0.644 35 G HN 0.522 nan 8.290 nan 0.000 0.537 36 L N 0.939 122.168 121.223 0.010 0.000 2.384 36 L HA 0.655 4.995 4.340 0.000 0.000 0.261 36 L C 0.770 177.647 176.870 0.010 0.000 1.024 36 L CA -0.259 54.587 54.840 0.010 0.000 0.899 36 L CB 0.848 42.914 42.059 0.013 0.000 1.243 36 L HN 0.341 nan 8.230 nan 0.000 0.449 37 E N 1.305 121.510 120.200 0.008 0.000 2.502 37 E HA 0.366 4.716 4.350 0.000 0.000 0.261 37 E C 1.322 177.927 176.600 0.008 0.000 0.974 37 E CA 0.613 57.017 56.400 0.007 0.000 0.936 37 E CB 0.478 30.181 29.700 0.005 0.000 0.926 37 E HN 0.936 nan 8.360 nan 0.000 0.459 38 G N 1.604 110.409 108.800 0.008 0.000 2.299 38 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 38 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 38 G C 0.633 175.539 174.900 0.011 0.000 1.027 38 G CA 0.431 45.536 45.100 0.008 0.000 0.619 38 G HN 0.809 nan 8.290 nan 0.000 0.513 39 Q N 0.543 120.351 119.800 0.014 0.000 2.259 39 Q HA 0.566 4.906 4.340 0.000 0.000 0.246 39 Q C 0.313 176.328 176.000 0.025 0.000 0.920 39 Q CA 0.117 55.931 55.803 0.018 0.000 0.895 39 Q CB 2.383 31.133 28.738 0.019 0.000 1.220 39 Q HN 0.944 nan 8.270 nan 0.000 0.439 40 V N -0.872 119.060 119.914 0.030 0.000 3.074 40 V HA 0.713 4.833 4.120 0.000 0.000 0.314 40 V C -1.112 175.015 176.094 0.055 0.000 1.117 40 V CA -0.935 61.392 62.300 0.045 0.000 1.014 40 V CB 1.993 33.842 31.823 0.043 0.000 1.057 40 V HN 0.922 nan 8.190 nan 0.000 0.438 41 Q N 1.367 121.217 119.800 0.083 0.000 2.377 41 Q HA 0.911 5.251 4.340 0.000 0.000 0.279 41 Q C -0.438 175.647 176.000 0.142 0.000 1.049 41 Q CA -0.332 55.530 55.803 0.097 0.000 0.825 41 Q CB 2.412 31.209 28.738 0.098 0.000 1.401 41 Q HN 1.737 nan 8.270 nan 0.000 0.404 42 G N 0.964 109.826 108.800 0.103 0.000 2.392 42 G HA2 0.416 4.376 3.960 0.000 0.000 0.260 42 G HA3 0.416 4.376 3.960 0.000 0.000 0.260 42 G C -1.789 173.055 174.900 -0.094 0.000 1.226 42 G CA -0.769 44.352 45.100 0.035 0.000 0.913 42 G HN 0.598 nan 8.290 nan 0.000 0.483 43 I N 0.799 121.222 120.570 -0.244 0.000 2.569 43 I HA 0.473 4.643 4.170 0.000 0.000 0.290 43 I C -0.017 175.991 176.117 -0.181 0.000 1.088 43 I CA -0.685 60.453 61.300 -0.271 0.000 1.047 43 I CB 2.469 40.162 38.000 -0.512 0.000 1.237 43 I HN 0.612 nan 8.210 nan 0.000 0.421 47 E N 0.244 120.597 120.200 0.254 0.000 2.502 47 E HA 0.146 4.496 4.350 0.000 0.000 0.261 47 E C 0.967 177.662 176.600 0.159 0.000 0.974 47 E CA 1.810 58.347 56.400 0.228 0.000 0.936 47 E CB 0.813 30.589 29.700 0.127 0.000 0.926 47 E HN 0.848 nan 8.360 nan 0.000 0.459 48 G N 2.131 110.982 108.800 0.085 0.000 2.194 48 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 48 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 48 G C 0.890 175.731 174.900 -0.097 0.000 0.987 48 G CA 0.250 45.347 45.100 -0.004 0.000 0.635 48 G HN 1.227 nan 8.290 nan 0.000 0.520 49 G N -1.976 106.735 108.800 -0.148 0.000 2.176 49 G HA2 -0.004 3.956 3.960 0.000 0.000 0.232 49 G HA3 -0.004 3.956 3.960 0.000 0.000 0.232 49 G C 0.503 175.309 174.900 -0.156 0.000 0.986 49 G CA 0.550 45.335 45.100 -0.525 0.000 0.643 49 G HN 1.625 nan 8.290 nan 0.000 0.522 50 V N 1.352 121.337 119.914 0.117 0.000 2.637 50 V HA 0.604 4.724 4.120 0.000 0.000 0.296 50 V C 0.830 177.139 176.094 0.359 0.000 1.046 50 V CA 0.542 62.946 62.300 0.174 0.000 1.066 50 V CB 1.287 33.181 31.823 0.118 0.000 0.968 50 V HN 1.218 nan 8.190 nan 0.000 0.483 51 A N 4.401 127.406 122.820 0.310 0.000 2.380 51 A HA 0.952 5.272 4.320 0.000 0.000 0.315 51 A C -0.212 177.492 177.584 0.199 0.000 1.101 51 A CA -0.280 51.927 52.037 0.283 0.000 0.771 51 A CB 1.897 21.096 19.000 0.332 0.000 1.287 51 A HN 1.116 nan 8.150 nan 0.000 0.436 52 S N 0.262 116.051 115.700 0.147 0.000 2.556 52 S HA 0.687 5.157 4.470 0.000 0.000 0.271 52 S C -0.484 174.201 174.600 0.142 0.000 1.135 52 S CA -0.560 57.732 58.200 0.153 0.000 0.858 52 S CB 1.196 64.455 63.200 0.098 0.000 1.114 52 S HN 0.815 nan 8.310 nan 0.000 0.468 53 S N 1.014 116.837 115.700 0.205 0.000 2.564 53 S HA 0.455 4.925 4.470 0.000 0.000 0.278 53 S C -0.278 174.382 174.600 0.099 0.000 1.333 53 S CA -0.580 57.742 58.200 0.204 0.000 1.048 53 S CB 0.695 64.046 63.200 0.253 0.000 0.900 53 S HN 0.677 nan 8.310 nan 0.000 0.505 54 V N 4.839 124.795 119.914 0.070 0.000 2.334 54 V HA 0.370 4.490 4.120 0.000 0.000 0.281 54 V C 0.357 176.487 176.094 0.060 0.000 1.016 54 V CA -0.564 61.761 62.300 0.042 0.000 0.832 54 V CB 0.369 32.196 31.823 0.007 0.000 0.999 54 V HN 1.039 nan 8.190 nan 0.000 0.439 58 T N 0.792 115.371 114.554 0.042 0.000 2.942 58 T HA 0.285 4.635 4.350 0.000 0.000 0.265 58 T C 0.553 175.275 174.700 0.035 0.000 1.062 58 T CA 0.817 62.936 62.100 0.031 0.000 1.139 58 T CB -0.198 68.681 68.868 0.019 0.000 0.883 58 T HN 0.280 nan 8.240 nan 0.000 0.468 59 L N 2.005 123.257 121.223 0.049 0.000 2.282 59 L HA 0.467 4.807 4.340 0.000 0.000 0.288 59 L C -0.855 176.058 176.870 0.072 0.000 1.033 59 L CA -0.710 54.154 54.840 0.040 0.000 0.807 59 L CB 1.851 43.927 42.059 0.029 0.000 1.209 59 L HN -0.098 nan 8.230 nan 0.000 0.423 60 V N 3.971 123.910 119.914 0.041 0.000 2.266 60 V HA 0.237 4.357 4.120 0.000 0.000 0.271 60 V C -0.350 175.734 176.094 -0.016 0.000 1.032 60 V CA -0.632 61.696 62.300 0.046 0.000 0.806 60 V CB 0.191 32.029 31.823 0.024 0.000 1.052 60 V HN 0.422 nan 8.190 nan 0.000 0.449 61 Y N 2.321 122.703 120.300 0.137 0.000 2.480 61 Y HA 0.124 4.674 4.550 -0.000 0.000 0.338 61 Y C 1.439 177.360 175.900 0.036 0.000 1.220 61 Y CA 0.483 58.646 58.100 0.105 0.000 1.430 61 Y CB 0.995 39.542 38.460 0.145 0.000 1.311 61 Y HN 0.607 nan 8.280 nan 0.000 0.575 62 E N 0.214 120.495 120.200 0.134 0.000 2.475 62 E HA 0.108 4.458 4.350 0.000 0.000 0.205 62 E C -0.330 176.328 176.600 0.096 0.000 0.822 62 E CA 0.384 56.823 56.400 0.065 0.000 1.240 62 E CB 0.732 30.408 29.700 -0.040 0.000 1.222 62 E HN 0.516 nan 8.360 nan 0.000 0.581 63 S N 0.191 115.959 115.700 0.114 0.000 2.618 63 S HA 0.592 5.062 4.470 0.000 0.000 0.277 63 S C -1.617 173.115 174.600 0.219 0.000 1.138 63 S CA -1.066 57.199 58.200 0.109 0.000 0.844 63 S CB 1.629 64.817 63.200 -0.020 0.000 1.127 63 S HN 0.332 nan 8.310 nan 0.000 0.474 64 W N 0.275 121.597 121.300 0.037 0.000 3.033 64 W HA 0.823 5.483 4.660 -0.000 0.000 0.336 64 W C -2.040 174.492 176.519 0.022 0.000 1.173 64 W CA -0.975 56.390 57.345 0.033 0.000 1.185 64 W CB 1.042 30.515 29.460 0.022 0.000 1.425 64 W HN 0.813 nan 8.180 nan 0.000 0.536 65 K N 1.902 122.307 120.400 0.008 0.000 2.523 65 K HA 0.273 4.593 4.320 0.000 0.000 0.257 65 K C -1.265 175.414 176.600 0.132 0.000 0.932 65 K CA -0.695 55.486 56.287 -0.176 0.000 0.812 65 K CB 3.236 35.657 32.500 -0.132 0.000 1.326 65 K HN 0.478 nan 8.250 nan 0.000 0.433 66 Q N 2.335 122.217 119.800 0.137 0.000 2.333 66 Q HA 0.257 4.597 4.340 0.000 0.000 0.268 66 Q C -1.308 174.743 176.000 0.084 0.000 1.007 66 Q CA -0.498 55.419 55.803 0.188 0.000 0.810 66 Q CB 1.420 30.341 28.738 0.304 0.000 1.264 66 Q HN 0.543 nan 8.270 nan 0.000 0.452 67 E N 3.071 123.307 120.200 0.060 0.000 2.182 67 E HA 0.434 4.784 4.350 0.000 0.000 0.258 67 E C 0.153 176.774 176.600 0.036 0.000 0.879 67 E CA -0.109 56.312 56.400 0.034 0.000 0.754 67 E CB 1.619 31.331 29.700 0.020 0.000 1.162 67 E HN 0.988 nan 8.360 nan 0.000 0.419 68 G N 2.966 111.785 108.800 0.032 0.000 2.591 68 G HA2 -0.402 3.558 3.960 0.000 0.000 0.298 68 G HA3 -0.402 3.558 3.960 0.000 0.000 0.298 68 G C 0.819 175.739 174.900 0.032 0.000 1.195 68 G CA 0.617 45.734 45.100 0.028 0.000 0.989 68 G HN 0.654 nan 8.290 nan 0.000 0.551 69 T N -1.482 113.086 114.554 0.024 0.000 3.176 69 T HA 0.546 4.896 4.350 0.000 0.000 0.263 69 T C 0.503 175.215 174.700 0.020 0.000 1.021 69 T CA 1.009 63.120 62.100 0.019 0.000 0.905 69 T CB 0.386 69.259 68.868 0.007 0.000 1.057 69 T HN 0.617 nan 8.240 nan 0.000 0.558 70 K N 1.254 121.673 120.400 0.032 0.000 2.172 70 K HA 0.577 4.897 4.320 0.000 0.000 0.276 70 K C -1.136 175.500 176.600 0.060 0.000 1.013 70 K CA -1.027 55.282 56.287 0.037 0.000 0.913 70 K CB 0.860 33.381 32.500 0.035 0.000 1.055 70 K HN 0.174 nan 8.250 nan 0.000 0.461 71 L N 5.624 126.885 121.223 0.063 0.000 2.322 71 L HA 0.509 4.849 4.340 0.000 0.000 0.281 71 L C -1.525 175.412 176.870 0.112 0.000 1.014 71 L CA -0.413 54.487 54.840 0.100 0.000 0.815 71 L CB 1.282 43.378 42.059 0.061 0.000 1.247 71 L HN 0.564 nan 8.230 nan 0.000 0.421 72 I N 6.008 126.663 120.570 0.142 0.000 2.389 72 I HA 0.469 4.639 4.170 0.000 0.000 0.288 72 I C -0.761 175.466 176.117 0.182 0.000 0.999 72 I CA -0.111 61.268 61.300 0.132 0.000 1.129 72 I CB 1.611 39.660 38.000 0.083 0.000 1.288 72 I HN 0.424 nan 8.210 nan 0.000 0.444 73 L N 5.637 126.991 121.223 0.219 0.000 2.362 73 L HA 0.794 5.134 4.340 0.000 0.000 0.271 73 L C -0.044 176.980 176.870 0.257 0.000 1.002 73 L CA -0.538 54.482 54.840 0.301 0.000 0.818 73 L CB 2.310 44.617 42.059 0.412 0.000 1.298 73 L HN 0.674 nan 8.230 nan 0.000 0.420 74 T N -0.906 113.727 114.554 0.131 0.000 2.906 74 T HA 0.955 5.305 4.350 0.000 0.000 0.295 74 T C -0.256 174.173 174.700 -0.452 0.000 1.075 74 T CA -0.317 61.665 62.100 -0.197 0.000 1.005 74 T CB 2.553 71.331 68.868 -0.149 0.000 1.136 74 T HN 0.916 nan 8.240 nan 0.000 0.498 75 G N 0.830 108.969 108.800 -1.101 0.000 2.348 75 G HA2 0.574 4.534 3.960 0.000 0.000 0.296 75 G HA3 0.574 4.534 3.960 0.000 0.000 0.296 75 G C -2.071 172.216 174.900 -1.022 0.000 1.258 75 G CA -0.764 43.760 45.100 -0.961 0.000 0.868 75 G HN 1.022 nan 8.290 nan 0.000 0.488 76 K N -1.107 119.040 120.400 -0.421 0.000 2.477 76 K HA 0.770 5.090 4.320 0.000 0.000 0.255 76 K C -0.647 176.069 176.600 0.193 0.000 0.952 76 K CA -0.622 55.633 56.287 -0.053 0.000 0.826 76 K CB 2.185 34.652 32.500 -0.055 0.000 1.331 76 K HN 0.977 nan 8.250 nan 0.000 0.437 77 S N 1.918 117.747 115.700 0.215 0.000 2.549 77 S HA 0.623 5.093 4.470 0.000 0.000 0.297 77 S C -0.122 174.514 174.600 0.060 0.000 1.115 77 S CA -0.881 57.388 58.200 0.115 0.000 1.059 77 S CB 0.536 63.770 63.200 0.057 0.000 1.046 77 S HN 0.578 nan 8.310 nan 0.000 0.506 78 I N 1.651 122.243 120.570 0.037 0.000 2.441 78 I HA 0.803 4.973 4.170 0.000 0.000 0.295 78 I C 0.545 176.673 176.117 0.019 0.000 0.994 78 I CA -0.445 60.870 61.300 0.026 0.000 1.144 78 I CB 1.897 39.912 38.000 0.025 0.000 1.314 78 I HN 1.069 nan 8.210 nan 0.000 0.445 79 G N 3.104 111.913 108.800 0.015 0.000 2.358 79 G HA2 0.128 4.088 3.960 0.000 0.000 0.301 79 G HA3 0.128 4.088 3.960 0.000 0.000 0.301 79 G C -0.781 174.125 174.900 0.010 0.000 1.539 79 G CA -0.903 44.204 45.100 0.011 0.000 0.893 79 G HN 0.575 nan 8.290 nan 0.000 0.636 80 N N -0.933 117.772 118.700 0.008 0.000 2.725 80 N HA -0.184 4.556 4.740 0.000 0.000 0.249 80 N C 1.466 176.980 175.510 0.007 0.000 1.103 80 N CA 2.530 55.584 53.050 0.007 0.000 0.707 80 N CB -1.236 37.255 38.487 0.006 0.000 1.043 80 N HN 2.569 nan 8.380 nan 0.000 0.553 81 G N -1.634 107.170 108.800 0.007 0.000 2.249 81 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 81 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 81 G C -0.232 174.672 174.900 0.007 0.000 1.036 81 G CA 0.947 46.051 45.100 0.007 0.000 0.824 81 G HN 0.688 nan 8.290 nan 0.000 0.504 82 Q N -1.582 118.224 119.800 0.009 0.000 2.456 82 Q HA 0.839 5.179 4.340 0.000 0.000 0.284 82 Q C 0.011 176.019 176.000 0.013 0.000 1.061 82 Q CA -0.310 55.499 55.803 0.010 0.000 0.799 82 Q CB 2.412 31.156 28.738 0.010 0.000 1.445 82 Q HN 1.390 nan 8.270 nan 0.000 0.411 83 T N -1.801 112.761 114.554 0.014 0.000 2.893 83 T HA 0.858 5.208 4.350 0.000 0.000 0.293 83 T C -0.588 174.125 174.700 0.021 0.000 1.027 83 T CA -0.629 61.482 62.100 0.018 0.000 0.988 83 T CB 0.745 69.620 68.868 0.011 0.000 1.043 83 T HN 0.603 nan 8.240 nan 0.000 0.461 84 I N 1.948 122.541 120.570 0.039 0.000 2.534 84 I HA 0.349 4.519 4.170 0.000 0.000 0.288 84 I C 0.007 176.165 176.117 0.068 0.000 1.077 84 I CA -1.010 60.319 61.300 0.048 0.000 1.051 84 I CB 2.163 40.197 38.000 0.057 0.000 1.234 84 I HN 0.597 nan 8.210 nan 0.000 0.425 85 E N 5.274 125.483 120.200 0.015 0.000 2.383 85 E HA 0.340 4.690 4.350 0.000 0.000 0.264 85 E C -1.038 175.585 176.600 0.039 0.000 1.050 85 E CA 0.228 56.594 56.400 -0.057 0.000 0.896 85 E CB 1.330 30.977 29.700 -0.087 0.000 0.982 85 E HN 0.412 nan 8.360 nan 0.000 0.424 86 F N -1.576 118.354 119.950 -0.034 0.000 2.613 86 F HA 0.668 5.195 4.527 0.000 0.000 0.314 86 F C -1.100 174.699 175.800 -0.002 0.000 1.075 86 F CA -1.214 56.773 58.000 -0.022 0.000 0.945 86 F CB 0.989 39.967 39.000 -0.037 0.000 1.310 86 F HN 0.008 nan 8.300 nan 0.000 0.467 87 V N 1.833 121.893 119.914 0.244 0.000 2.569 87 V HA 0.425 4.545 4.120 0.000 0.000 0.301 87 V C -1.458 174.796 176.094 0.266 0.000 1.044 87 V CA -0.515 61.891 62.300 0.177 0.000 0.874 87 V CB 1.649 33.518 31.823 0.078 0.000 1.002 87 V HN 0.774 nan 8.190 nan 0.000 0.424 88 D N 2.388 122.972 120.400 0.307 0.000 2.350 88 D HA 0.775 5.415 4.640 0.000 0.000 0.245 88 D C -0.077 176.324 176.300 0.169 0.000 1.036 88 D CA -0.117 54.024 54.000 0.235 0.000 0.848 88 D CB 2.467 43.439 40.800 0.286 0.000 1.307 88 D HN 0.548 nan 8.370 nan 0.000 0.469 92 I N 2.539 123.094 120.570 -0.025 0.000 2.379 92 I HA 0.059 4.229 4.170 0.000 0.000 0.290 92 I C 1.530 177.620 176.117 -0.045 0.000 1.063 92 I CA -0.108 61.159 61.300 -0.054 0.000 1.351 92 I CB 0.683 38.645 38.000 -0.062 0.000 1.410 92 I HN 0.086 nan 8.210 nan 0.000 0.505 93 K N 5.529 125.897 120.400 -0.053 0.000 2.308 93 K HA 0.227 4.547 4.320 0.000 0.000 0.197 93 K C 0.583 177.157 176.600 -0.043 0.000 1.049 93 K CA 0.428 56.691 56.287 -0.040 0.000 0.991 93 K CB 0.356 32.834 32.500 -0.037 0.000 0.836 93 K HN 0.519 nan 8.250 nan 0.000 0.500 94 R N 0.359 120.822 120.500 -0.063 0.000 2.566 94 R HA 0.353 4.693 4.340 0.000 0.000 0.271 94 R C -2.045 174.200 176.300 -0.092 0.000 1.071 94 R CA -0.623 55.443 56.100 -0.057 0.000 0.915 94 R CB 1.176 31.451 30.300 -0.042 0.000 1.228 94 R HN -0.028 nan 8.270 nan 0.000 0.449 95 L N 3.659 124.845 121.223 -0.062 0.000 2.541 95 L HA 0.511 4.851 4.340 0.000 0.000 0.266 95 L C -1.161 175.719 176.870 0.016 0.000 0.966 95 L CA 0.120 54.919 54.840 -0.068 0.000 0.871 95 L CB 1.898 43.913 42.059 -0.073 0.000 1.232 95 L HN 0.883 nan 8.230 nan 0.000 0.408 96 T N 0.864 115.463 114.554 0.075 0.000 2.773 96 T HA 0.748 5.098 4.350 0.000 0.000 0.278 96 T C 1.004 175.813 174.700 0.182 0.000 1.011 96 T CA -0.143 62.018 62.100 0.102 0.000 1.014 96 T CB 1.202 70.117 68.868 0.078 0.000 1.293 96 T HN 0.587 nan 8.240 nan 0.000 0.554 97 A N -0.031 122.862 122.820 0.121 0.000 2.019 97 A HA 0.029 4.349 4.320 0.000 0.000 0.219 97 A C 1.634 179.278 177.584 0.101 0.000 1.164 97 A CA 1.612 53.707 52.037 0.096 0.000 0.644 97 A CB -0.776 18.246 19.000 0.036 0.000 0.805 97 A HN 0.832 nan 8.150 nan 0.000 0.449 98 D N -1.433 119.055 120.400 0.146 0.000 2.454 98 D HA 0.173 4.813 4.640 0.000 0.000 0.214 98 D C -0.234 176.249 176.300 0.306 0.000 1.088 98 D CA 0.425 54.511 54.000 0.142 0.000 0.855 98 D CB 0.606 41.454 40.800 0.080 0.000 1.025 98 D HN 0.267 nan 8.370 nan 0.000 0.502 99 S N 0.498 116.409 115.700 0.352 0.000 2.548 99 S HA 0.593 5.063 4.470 0.000 0.000 0.286 99 S C -1.106 173.506 174.600 0.020 0.000 1.098 99 S CA -0.666 57.691 58.200 0.263 0.000 0.930 99 S CB 2.665 65.928 63.200 0.105 0.000 1.070 99 S HN 0.057 nan 8.310 nan 0.000 0.480 100 L N 3.036 124.135 121.223 -0.207 0.000 2.446 100 L HA 0.655 4.995 4.340 0.000 0.000 0.268 100 L C -1.635 175.105 176.870 -0.217 0.000 0.975 100 L CA -0.368 54.155 54.840 -0.529 0.000 0.848 100 L CB 1.407 42.645 42.059 -1.369 0.000 1.225 100 L HN 0.493 nan 8.230 nan 0.000 0.410 101 V N 6.348 126.165 119.914 -0.162 0.000 2.384 101 V HA 0.528 4.648 4.120 0.000 0.000 0.287 101 V C -0.004 176.032 176.094 -0.097 0.000 1.020 101 V CA -0.442 61.796 62.300 -0.103 0.000 0.850 101 V CB 1.465 33.244 31.823 -0.073 0.000 0.987 101 V HN 0.613 nan 8.190 nan 0.000 0.436 102 L N 3.897 125.075 121.223 -0.075 0.000 2.333 102 L HA 0.704 5.044 4.340 0.000 0.000 0.269 102 L C -0.469 176.378 176.870 -0.039 0.000 1.010 102 L CA -0.517 54.294 54.840 -0.048 0.000 0.818 102 L CB 2.136 44.189 42.059 -0.010 0.000 1.306 102 L HN 0.556 nan 8.230 nan 0.000 0.430 103 D N 1.622 122.008 120.400 -0.023 0.000 2.620 103 D HA 0.111 4.751 4.640 0.000 0.000 0.252 103 D C -1.359 174.939 176.300 -0.003 0.000 1.207 103 D CA -0.366 53.624 54.000 -0.018 0.000 0.884 103 D CB 1.667 42.456 40.800 -0.018 0.000 1.262 103 D HN 0.374 nan 8.370 nan 0.000 0.552 104 N N 2.713 121.413 118.700 0.001 0.000 2.801 104 N HA 0.135 4.875 4.740 0.000 0.000 0.235 104 N C -0.153 175.361 175.510 0.007 0.000 1.069 104 N CA 0.508 53.566 53.050 0.013 0.000 0.946 104 N CB 0.374 38.875 38.487 0.023 0.000 1.212 104 N HN 0.674 nan 8.380 nan 0.000 0.509 105 Q N 0.741 120.545 119.800 0.007 0.000 2.439 105 Q HA 0.005 4.345 4.340 0.000 0.000 0.325 105 Q C 0.816 176.816 176.000 -0.001 0.000 1.372 105 Q CA 1.705 57.511 55.803 0.005 0.000 0.909 105 Q CB -2.405 26.338 28.738 0.009 0.000 1.167 105 Q HN 1.578 nan 8.270 nan 0.000 0.418 109 I N 3.063 123.563 120.570 -0.115 0.000 2.569 109 I HA 0.487 4.657 4.170 0.000 0.000 0.290 109 I C -1.641 174.321 176.117 -0.259 0.000 1.088 109 I CA -0.390 60.781 61.300 -0.215 0.000 1.047 109 I CB 1.511 39.364 38.000 -0.245 0.000 1.237 109 I HN 0.521 nan 8.210 nan 0.000 0.421 110 R N 6.492 126.810 120.500 -0.304 0.000 2.437 110 R HA 0.578 4.918 4.340 0.000 0.000 0.310 110 R C -1.657 174.473 176.300 -0.284 0.000 0.955 110 R CA -0.640 55.331 56.100 -0.214 0.000 0.851 110 R CB 1.526 31.761 30.300 -0.108 0.000 1.161 110 R HN 0.481 nan 8.270 nan 0.000 0.446 111 Y N 0.431 120.724 120.300 -0.012 0.000 2.509 111 Y HA 0.640 5.190 4.550 0.000 0.000 0.341 111 Y C 0.213 176.239 175.900 0.211 0.000 1.038 111 Y CA -0.898 57.258 58.100 0.094 0.000 1.089 111 Y CB 2.140 40.679 38.460 0.133 0.000 1.241 111 Y HN 0.643 nan 8.280 nan 0.000 0.468 112 A N 1.825 124.901 122.820 0.428 0.000 2.337 112 A HA 0.668 4.988 4.320 0.000 0.000 0.331 112 A C -0.935 176.810 177.584 0.270 0.000 1.137 112 A CA -1.011 51.228 52.037 0.337 0.000 0.807 112 A CB 1.089 20.187 19.000 0.163 0.000 1.250 112 A HN 0.612 nan 8.150 nan 0.000 0.468 113 K N 1.317 121.742 120.400 0.042 0.000 2.416 113 K HA 0.079 4.399 4.320 0.000 0.000 0.283 113 K C 0.326 176.791 176.600 -0.225 0.000 1.037 113 K CA 0.396 56.428 56.287 -0.425 0.000 0.995 113 K CB 0.222 32.448 32.500 -0.457 0.000 0.938 113 K HN 0.707 nan 8.250 nan 0.000 0.475 114 Q N 2.535 122.179 119.800 -0.261 0.000 2.300 114 Q HA 0.138 4.478 4.340 0.000 0.000 0.280 114 Q C -0.276 175.649 176.000 -0.126 0.000 1.033 114 Q CA 0.162 55.879 55.803 -0.143 0.000 0.903 114 Q CB 0.526 29.180 28.738 -0.140 0.000 1.195 114 Q HN 0.658 nan 8.270 nan 0.000 0.386 115 K N 0.000 120.355 120.400 -0.075 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 115 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543