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_G 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 45.117 45.100 0.029 0.000 0.502 24 S N 0.359 116.108 115.700 0.083 0.000 2.562 24 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 24 S C 0.978 175.652 174.600 0.123 0.000 1.281 24 S CA -0.145 58.107 58.200 0.086 0.000 1.045 24 S CB 0.468 63.712 63.200 0.074 0.000 0.962 24 S HN 1.018 nan 8.310 nan 0.000 0.503 25 I N 4.674 125.278 120.570 0.057 0.000 3.291 25 I HA 0.082 4.252 4.170 -0.000 0.000 0.279 25 I C -0.099 176.039 176.117 0.036 0.000 1.294 25 I CA 0.233 61.544 61.300 0.019 0.000 1.428 25 I CB 0.211 38.075 38.000 -0.226 0.000 1.070 25 I HN 0.382 nan 8.210 nan 0.000 0.478 26 V N 2.309 122.197 119.914 -0.044 0.000 2.529 26 V HA 0.506 4.626 4.120 -0.000 0.000 0.292 26 V C 0.625 176.655 176.094 -0.107 0.000 1.028 26 V CA 0.672 62.916 62.300 -0.093 0.000 1.074 26 V CB -0.084 31.745 31.823 0.011 0.000 0.958 26 V HN 0.554 nan 8.190 nan 0.000 0.481 27 G N 3.871 112.541 108.800 -0.218 0.000 2.369 27 G HA2 0.210 4.170 3.960 -0.000 0.000 0.293 27 G HA3 0.210 4.170 3.960 -0.000 0.000 0.293 27 G C -0.968 173.590 174.900 -0.570 0.000 1.301 27 G CA -0.652 44.185 45.100 -0.437 0.000 0.913 27 G HN 0.589 nan 8.290 nan 0.000 0.540 28 S N -0.180 115.140 115.700 -0.633 0.000 2.442 28 S HA 0.641 5.111 4.470 -0.000 0.000 0.297 28 S C -1.219 172.986 174.600 -0.658 0.000 1.131 28 S CA -0.185 57.727 58.200 -0.480 0.000 1.092 28 S CB 0.586 63.623 63.200 -0.272 0.000 0.998 28 S HN 0.443 nan 8.310 nan 0.000 0.478 29 W N 2.906 124.043 121.300 -0.272 0.000 2.532 29 W HA 0.611 5.271 4.660 -0.000 0.000 0.321 29 W C -0.359 175.942 176.519 -0.363 0.000 1.037 29 W CA -0.830 56.320 57.345 -0.325 0.000 1.220 29 W CB 1.318 30.457 29.460 -0.535 0.000 1.361 29 W HN 0.506 nan 8.180 nan 0.000 0.468 30 V N 0.175 120.191 119.914 0.171 0.000 3.040 30 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 30 V C -0.641 175.704 176.094 0.418 0.000 1.115 30 V CA -1.300 61.147 62.300 0.246 0.000 0.998 30 V CB 1.866 33.754 31.823 0.108 0.000 1.042 30 V HN 0.668 nan 8.190 nan 0.000 0.433 31 E N 1.796 122.210 120.200 0.355 0.000 2.392 31 E HA 0.736 5.086 4.350 -0.000 0.000 0.269 31 E C -3.168 173.503 176.600 0.119 0.000 0.924 31 E CA -2.560 53.956 56.400 0.194 0.000 0.784 31 E CB 2.149 31.901 29.700 0.087 0.000 1.292 31 E HN 0.470 nan 8.360 nan 0.000 0.447 32 P HA 0.013 nan 4.420 nan 0.000 0.269 32 P C -0.619 176.708 177.300 0.046 0.000 1.209 32 P CA -0.363 62.766 63.100 0.049 0.000 0.776 32 P CB 0.563 32.281 31.700 0.030 0.000 0.876 33 V N 5.786 125.725 119.914 0.042 0.000 2.427 33 V HA 0.135 4.255 4.120 -0.000 0.000 0.268 33 V C -1.892 174.216 176.094 0.024 0.000 1.046 33 V CA -1.421 60.902 62.300 0.038 0.000 0.970 33 V CB 0.209 32.054 31.823 0.037 0.000 1.001 33 V HN 0.560 nan 8.190 nan 0.000 0.476 34 P HA 0.169 nan 4.420 nan 0.000 0.262 34 P C 1.011 178.316 177.300 0.009 0.000 1.182 34 P CA 1.265 64.370 63.100 0.009 0.000 0.761 34 P CB 0.533 32.234 31.700 0.003 0.000 0.795 35 G N 2.060 110.864 108.800 0.006 0.000 2.184 35 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 35 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 35 G C -0.153 174.751 174.900 0.008 0.000 0.975 35 G CA -0.015 45.088 45.100 0.006 0.000 0.642 35 G HN 0.566 nan 8.290 nan 0.000 0.536 36 L N 0.831 122.060 121.223 0.011 0.000 2.481 36 L HA 0.691 5.031 4.340 -0.000 0.000 0.255 36 L C 0.410 177.288 176.870 0.014 0.000 1.192 36 L CA 0.293 55.140 54.840 0.012 0.000 0.924 36 L CB 0.461 42.529 42.059 0.015 0.000 1.179 36 L HN 0.511 nan 8.230 nan 0.000 0.491 37 E N 1.704 121.911 120.200 0.011 0.000 2.529 37 E HA 0.412 4.762 4.350 -0.000 0.000 0.259 37 E C 1.263 177.871 176.600 0.012 0.000 0.966 37 E CA 0.367 56.774 56.400 0.011 0.000 0.937 37 E CB 0.038 29.743 29.700 0.008 0.000 0.923 37 E HN 1.517 nan 8.360 nan 0.000 0.468 38 G N 1.518 110.327 108.800 0.014 0.000 2.176 38 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.232 38 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.232 38 G C 0.304 175.214 174.900 0.017 0.000 0.986 38 G CA 0.374 45.483 45.100 0.014 0.000 0.643 38 G HN 0.743 nan 8.290 nan 0.000 0.522 39 Q N -0.144 119.669 119.800 0.021 0.000 2.351 39 Q HA 0.754 5.094 4.340 -0.000 0.000 0.273 39 Q C 0.251 176.272 176.000 0.036 0.000 1.077 39 Q CA -0.340 55.479 55.803 0.025 0.000 0.843 39 Q CB 2.520 31.273 28.738 0.024 0.000 1.367 39 Q HN 1.022 nan 8.270 nan 0.000 0.449 40 V N -1.495 118.444 119.914 0.041 0.000 3.001 40 V HA 0.848 4.967 4.120 -0.000 0.000 0.314 40 V C -0.875 175.261 176.094 0.071 0.000 1.099 40 V CA -0.855 61.481 62.300 0.060 0.000 0.989 40 V CB 2.070 33.928 31.823 0.058 0.000 1.040 40 V HN 0.877 nan 8.190 nan 0.000 0.434 41 Q N 1.639 121.503 119.800 0.106 0.000 2.462 41 Q HA 0.926 5.266 4.340 -0.000 0.000 0.285 41 Q C -0.403 175.710 176.000 0.188 0.000 1.035 41 Q CA -0.329 55.548 55.803 0.124 0.000 0.799 41 Q CB 2.321 31.131 28.738 0.120 0.000 1.452 41 Q HN 1.711 nan 8.270 nan 0.000 0.404 42 G N 0.695 109.589 108.800 0.157 0.000 2.512 42 G HA2 0.352 4.312 3.960 -0.000 0.000 0.181 42 G HA3 0.352 4.312 3.960 -0.000 0.000 0.181 42 G C -2.005 172.907 174.900 0.020 0.000 1.173 42 G CA -0.323 44.834 45.100 0.094 0.000 0.988 42 G HN 0.816 nan 8.290 nan 0.000 0.485 43 I N 0.567 121.026 120.570 -0.185 0.000 2.686 43 I HA 0.684 4.854 4.170 -0.000 0.000 0.295 43 I C -0.520 175.523 176.117 -0.123 0.000 1.114 43 I CA -0.848 60.369 61.300 -0.138 0.000 1.038 43 I CB 2.109 39.901 38.000 -0.348 0.000 1.238 43 I HN 0.711 nan 8.210 nan 0.000 0.420 47 E N 0.027 120.390 120.200 0.271 0.000 2.452 47 E HA 0.181 4.531 4.350 -0.000 0.000 0.261 47 E C 0.759 177.457 176.600 0.164 0.000 0.987 47 E CA 1.639 58.192 56.400 0.254 0.000 0.926 47 E CB 0.277 30.061 29.700 0.139 0.000 0.934 47 E HN 0.754 nan 8.360 nan 0.000 0.452 48 G N 2.595 111.440 108.800 0.074 0.000 2.213 48 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.226 48 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.226 48 G C 0.826 175.623 174.900 -0.172 0.000 0.992 48 G CA 0.143 45.218 45.100 -0.041 0.000 0.632 48 G HN 1.447 nan 8.290 nan 0.000 0.511 49 G N -1.903 106.739 108.800 -0.263 0.000 2.201 49 G HA2 0.024 3.984 3.960 -0.000 0.000 0.212 49 G HA3 0.024 3.984 3.960 -0.000 0.000 0.212 49 G C 0.470 175.237 174.900 -0.222 0.000 0.994 49 G CA 0.467 45.157 45.100 -0.683 0.000 0.644 49 G HN 1.599 nan 8.290 nan 0.000 0.508 50 V N 1.572 121.538 119.914 0.088 0.000 2.572 50 V HA 0.576 4.696 4.120 -0.000 0.000 0.291 50 V C 0.826 177.131 176.094 0.351 0.000 1.039 50 V CA 0.643 63.041 62.300 0.163 0.000 1.055 50 V CB 1.183 33.074 31.823 0.114 0.000 0.969 50 V HN 1.239 nan 8.190 nan 0.000 0.482 51 A N 4.503 127.504 122.820 0.302 0.000 2.374 51 A HA 0.941 5.261 4.320 -0.000 0.000 0.317 51 A C -0.208 177.492 177.584 0.194 0.000 1.094 51 A CA -0.322 51.873 52.037 0.263 0.000 0.765 51 A CB 1.932 21.098 19.000 0.277 0.000 1.268 51 A HN 1.082 nan 8.150 nan 0.000 0.438 52 S N 0.403 116.198 115.700 0.158 0.000 2.541 52 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 52 S C -0.403 174.314 174.600 0.195 0.000 1.133 52 S CA -0.549 57.751 58.200 0.167 0.000 0.876 52 S CB 1.325 64.586 63.200 0.101 0.000 1.105 52 S HN 0.762 nan 8.310 nan 0.000 0.470 53 S N 0.882 116.719 115.700 0.228 0.000 2.580 53 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 53 S C -0.360 174.315 174.600 0.125 0.000 1.329 53 S CA -0.576 57.764 58.200 0.233 0.000 1.036 53 S CB 0.737 64.046 63.200 0.181 0.000 0.919 53 S HN 0.676 nan 8.310 nan 0.000 0.515 54 V N 5.213 125.193 119.914 0.110 0.000 2.326 54 V HA 0.379 4.499 4.120 -0.000 0.000 0.281 54 V C -0.049 176.087 176.094 0.071 0.000 1.015 54 V CA -0.730 61.609 62.300 0.065 0.000 0.823 54 V CB 0.018 31.860 31.823 0.033 0.000 1.009 54 V HN 1.012 nan 8.190 nan 0.000 0.436 58 T N 0.319 114.877 114.554 0.006 0.000 2.770 58 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 58 T C 0.639 175.335 174.700 -0.006 0.000 1.039 58 T CA 1.585 63.685 62.100 0.001 0.000 1.142 58 T CB -0.260 68.605 68.868 -0.006 0.000 0.868 58 T HN 0.346 nan 8.240 nan 0.000 0.435 59 L N 3.193 124.396 121.223 -0.034 0.000 2.312 59 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 59 L C -0.945 175.855 176.870 -0.116 0.000 1.091 59 L CA -0.311 54.468 54.840 -0.101 0.000 0.846 59 L CB 0.220 42.181 42.059 -0.163 0.000 1.219 59 L HN -0.109 nan 8.230 nan 0.000 0.439 60 V N 6.449 126.336 119.914 -0.046 0.000 2.293 60 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 60 V C -0.340 175.731 176.094 -0.039 0.000 1.021 60 V CA -0.645 61.640 62.300 -0.024 0.000 0.815 60 V CB 0.136 31.966 31.823 0.011 0.000 1.025 60 V HN 0.474 nan 8.190 nan 0.000 0.448 61 Y N 2.620 123.015 120.300 0.158 0.000 2.336 61 Y HA 0.269 4.819 4.550 -0.000 0.000 0.331 61 Y C 1.373 177.305 175.900 0.053 0.000 1.211 61 Y CA -0.150 58.031 58.100 0.134 0.000 1.346 61 Y CB 1.083 39.643 38.460 0.165 0.000 1.271 61 Y HN 0.635 nan 8.280 nan 0.000 0.538 62 E N 0.133 120.453 120.200 0.201 0.000 2.489 62 E HA 0.134 4.484 4.350 -0.000 0.000 0.208 62 E C -0.401 176.268 176.600 0.115 0.000 0.814 62 E CA 0.335 56.796 56.400 0.101 0.000 1.348 62 E CB 0.820 30.518 29.700 -0.003 0.000 1.334 62 E HN 0.519 nan 8.360 nan 0.000 0.672 63 S N 0.164 115.949 115.700 0.141 0.000 2.588 63 S HA 0.584 5.054 4.470 -0.000 0.000 0.269 63 S C -1.784 172.942 174.600 0.209 0.000 1.157 63 S CA -1.098 57.174 58.200 0.121 0.000 0.824 63 S CB 1.519 64.716 63.200 -0.004 0.000 1.126 63 S HN 0.309 nan 8.310 nan 0.000 0.464 64 W N 0.773 122.079 121.300 0.010 0.000 3.107 64 W HA 0.823 5.483 4.660 -0.000 0.000 0.331 64 W C -1.821 174.701 176.519 0.005 0.000 1.204 64 W CA -0.831 56.515 57.345 0.002 0.000 1.184 64 W CB 1.305 30.751 29.460 -0.024 0.000 1.421 64 W HN 1.079 nan 8.180 nan 0.000 0.544 65 K N 1.962 122.423 120.400 0.101 0.000 2.557 65 K HA 0.206 4.526 4.320 -0.000 0.000 0.257 65 K C -1.625 175.069 176.600 0.157 0.000 0.933 65 K CA -0.374 55.860 56.287 -0.088 0.000 0.820 65 K CB 2.963 35.388 32.500 -0.125 0.000 1.330 65 K HN 0.651 nan 8.250 nan 0.000 0.432 66 Q N 2.843 122.745 119.800 0.171 0.000 2.290 66 Q HA 0.237 4.577 4.340 -0.000 0.000 0.259 66 Q C -1.284 174.765 176.000 0.082 0.000 0.941 66 Q CA -0.404 55.507 55.803 0.180 0.000 0.912 66 Q CB 1.434 30.327 28.738 0.259 0.000 1.244 66 Q HN 0.516 nan 8.270 nan 0.000 0.441 67 E N 3.072 123.309 120.200 0.063 0.000 2.267 67 E HA 0.375 4.725 4.350 -0.000 0.000 0.248 67 E C 0.070 176.691 176.600 0.034 0.000 0.899 67 E CA -0.145 56.277 56.400 0.037 0.000 0.764 67 E CB 1.457 31.173 29.700 0.027 0.000 1.227 67 E HN 0.990 nan 8.360 nan 0.000 0.421 68 G N 2.705 111.524 108.800 0.031 0.000 2.591 68 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.298 68 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.298 68 G C 0.949 175.865 174.900 0.027 0.000 1.195 68 G CA 0.567 45.682 45.100 0.025 0.000 0.989 68 G HN 0.614 nan 8.290 nan 0.000 0.551 69 T N -0.648 113.917 114.554 0.018 0.000 3.144 69 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 69 T C 0.720 175.427 174.700 0.013 0.000 1.089 69 T CA 1.081 63.188 62.100 0.011 0.000 0.989 69 T CB 0.133 69.003 68.868 0.003 0.000 0.992 69 T HN 0.517 nan 8.240 nan 0.000 0.540 70 K N 1.308 121.723 120.400 0.025 0.000 2.110 70 K HA 0.566 4.885 4.320 -0.000 0.000 0.263 70 K C -1.027 175.604 176.600 0.051 0.000 0.975 70 K CA -0.925 55.380 56.287 0.031 0.000 0.895 70 K CB 2.175 34.695 32.500 0.033 0.000 1.060 70 K HN 0.169 nan 8.250 nan 0.000 0.448 71 L N 3.434 124.689 121.223 0.054 0.000 2.349 71 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 71 L C -1.033 175.899 176.870 0.102 0.000 0.996 71 L CA -0.361 54.531 54.840 0.087 0.000 0.825 71 L CB 0.999 43.086 42.059 0.046 0.000 1.243 71 L HN 0.522 nan 8.230 nan 0.000 0.412 72 I N 6.426 127.074 120.570 0.130 0.000 2.330 72 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 72 I C -0.756 175.466 176.117 0.175 0.000 1.001 72 I CA -0.387 60.990 61.300 0.130 0.000 1.193 72 I CB 1.148 39.202 38.000 0.090 0.000 1.345 72 I HN 0.439 nan 8.210 nan 0.000 0.461 73 L N 6.254 127.612 121.223 0.225 0.000 2.322 73 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 73 L C 0.241 177.317 176.870 0.344 0.000 1.014 73 L CA -0.509 54.513 54.840 0.303 0.000 0.815 73 L CB 2.024 44.289 42.059 0.343 0.000 1.247 73 L HN 0.586 nan 8.230 nan 0.000 0.421 74 T N -0.390 114.277 114.554 0.188 0.000 2.912 74 T HA 0.934 5.284 4.350 -0.000 0.000 0.288 74 T C -0.079 174.425 174.700 -0.327 0.000 1.030 74 T CA -0.282 61.761 62.100 -0.095 0.000 1.020 74 T CB 2.455 71.269 68.868 -0.091 0.000 1.056 74 T HN 0.846 nan 8.240 nan 0.000 0.480 75 G N 1.266 109.443 108.800 -1.039 0.000 2.364 75 G HA2 0.551 4.511 3.960 -0.000 0.000 0.286 75 G HA3 0.551 4.511 3.960 -0.000 0.000 0.286 75 G C -2.061 172.227 174.900 -1.019 0.000 1.241 75 G CA -1.038 43.487 45.100 -0.958 0.000 0.887 75 G HN 0.825 nan 8.290 nan 0.000 0.484 76 K N -0.400 119.737 120.400 -0.438 0.000 2.469 76 K HA 0.656 4.976 4.320 -0.000 0.000 0.254 76 K C -1.118 175.605 176.600 0.205 0.000 0.939 76 K CA -0.625 55.625 56.287 -0.062 0.000 0.812 76 K CB 2.341 34.813 32.500 -0.047 0.000 1.301 76 K HN 0.482 nan 8.250 nan 0.000 0.433 77 S N 3.038 118.877 115.700 0.231 0.000 2.433 77 S HA 0.569 5.039 4.470 -0.000 0.000 0.310 77 S C -0.602 174.039 174.600 0.068 0.000 1.097 77 S CA -0.664 57.620 58.200 0.139 0.000 1.103 77 S CB 0.131 63.397 63.200 0.110 0.000 0.992 77 S HN 0.450 nan 8.310 nan 0.000 0.469 78 I N 3.912 124.506 120.570 0.040 0.000 2.509 78 I HA 0.781 4.951 4.170 -0.000 0.000 0.293 78 I C 0.451 176.577 176.117 0.016 0.000 1.020 78 I CA -0.696 60.619 61.300 0.025 0.000 1.088 78 I CB 2.180 40.191 38.000 0.019 0.000 1.267 78 I HN 0.818 nan 8.210 nan 0.000 0.430 79 G N 3.063 111.871 108.800 0.014 0.000 2.377 79 G HA2 0.159 4.119 3.960 -0.000 0.000 0.297 79 G HA3 0.159 4.119 3.960 -0.000 0.000 0.297 79 G C -0.611 174.294 174.900 0.009 0.000 1.547 79 G CA -0.745 44.361 45.100 0.010 0.000 0.833 79 G HN 0.574 nan 8.290 nan 0.000 0.583 80 N N -0.766 117.938 118.700 0.007 0.000 2.725 80 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 80 N C 1.524 177.037 175.510 0.006 0.000 1.103 80 N CA 2.594 55.648 53.050 0.006 0.000 0.707 80 N CB -0.880 37.611 38.487 0.006 0.000 1.043 80 N HN 2.465 nan 8.380 nan 0.000 0.553 81 G N -0.266 108.538 108.800 0.007 0.000 2.168 81 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 81 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 81 G C -0.094 174.811 174.900 0.007 0.000 0.997 81 G CA 1.246 46.350 45.100 0.006 0.000 0.708 81 G HN 0.886 nan 8.290 nan 0.000 0.520 82 Q N -1.325 118.481 119.800 0.009 0.000 2.456 82 Q HA 0.777 5.117 4.340 -0.000 0.000 0.283 82 Q C -1.127 174.881 176.000 0.014 0.000 1.084 82 Q CA -0.871 54.938 55.803 0.011 0.000 0.801 82 Q CB 1.835 30.579 28.738 0.011 0.000 1.434 82 Q HN 0.118 nan 8.270 nan 0.000 0.419 83 T N 2.096 116.659 114.554 0.015 0.000 2.812 83 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 83 T C -0.638 174.076 174.700 0.024 0.000 0.990 83 T CA -0.470 61.641 62.100 0.018 0.000 0.960 83 T CB 0.535 69.409 68.868 0.008 0.000 0.948 83 T HN 0.472 nan 8.240 nan 0.000 0.438 84 I N 3.246 123.842 120.570 0.043 0.000 2.410 84 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 84 I C 0.173 176.337 176.117 0.079 0.000 1.009 84 I CA -0.987 60.347 61.300 0.057 0.000 1.111 84 I CB 1.511 39.552 38.000 0.069 0.000 1.262 84 I HN 0.426 nan 8.210 nan 0.000 0.443 85 E N 6.165 126.388 120.200 0.038 0.000 2.383 85 E HA 0.304 4.654 4.350 -0.000 0.000 0.264 85 E C -0.825 175.823 176.600 0.081 0.000 1.050 85 E CA 0.080 56.471 56.400 -0.014 0.000 0.896 85 E CB 1.183 30.857 29.700 -0.043 0.000 0.982 85 E HN 0.410 nan 8.360 nan 0.000 0.424 86 F N -1.660 118.298 119.950 0.013 0.000 2.613 86 F HA 0.661 5.188 4.527 -0.000 0.000 0.314 86 F C -1.036 174.791 175.800 0.044 0.000 1.075 86 F CA -1.320 56.694 58.000 0.023 0.000 0.945 86 F CB 1.102 40.112 39.000 0.017 0.000 1.310 86 F HN 0.004 nan 8.300 nan 0.000 0.467 87 V N 2.350 122.459 119.914 0.325 0.000 2.447 87 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 87 V C -1.407 174.874 176.094 0.312 0.000 1.021 87 V CA -0.496 61.955 62.300 0.252 0.000 0.850 87 V CB 1.316 33.208 31.823 0.116 0.000 1.005 87 V HN 0.749 nan 8.190 nan 0.000 0.426 88 D N 2.642 123.270 120.400 0.380 0.000 2.256 88 D HA 0.690 5.330 4.640 -0.000 0.000 0.246 88 D C 0.125 176.528 176.300 0.172 0.000 1.042 88 D CA -0.092 54.047 54.000 0.232 0.000 0.841 88 D CB 2.387 43.308 40.800 0.202 0.000 1.223 88 D HN 0.467 nan 8.370 nan 0.000 0.470 92 I N 2.720 123.271 120.570 -0.032 0.000 2.322 92 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 92 I C 1.572 177.657 176.117 -0.054 0.000 1.060 92 I CA -0.201 61.063 61.300 -0.060 0.000 1.309 92 I CB 0.801 38.762 38.000 -0.065 0.000 1.415 92 I HN 0.064 nan 8.210 nan 0.000 0.492 93 K N 5.451 125.812 120.400 -0.064 0.000 2.284 93 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 93 K C 0.598 177.166 176.600 -0.053 0.000 1.048 93 K CA 0.525 56.782 56.287 -0.051 0.000 0.987 93 K CB 0.315 32.785 32.500 -0.050 0.000 0.800 93 K HN 0.532 nan 8.250 nan 0.000 0.486 94 R N 0.190 120.645 120.500 -0.074 0.000 2.561 94 R HA 0.292 4.632 4.340 -0.000 0.000 0.266 94 R C -2.121 174.115 176.300 -0.106 0.000 1.091 94 R CA -0.593 55.466 56.100 -0.068 0.000 0.927 94 R CB 1.086 31.354 30.300 -0.054 0.000 1.240 94 R HN -0.032 nan 8.270 nan 0.000 0.449 95 L N 3.523 124.700 121.223 -0.077 0.000 2.555 95 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 95 L C -1.190 175.678 176.870 -0.003 0.000 0.972 95 L CA 0.126 54.912 54.840 -0.090 0.000 0.876 95 L CB 1.881 43.882 42.059 -0.098 0.000 1.216 95 L HN 0.870 nan 8.230 nan 0.000 0.415 96 T N 0.838 115.423 114.554 0.052 0.000 2.773 96 T HA 0.760 5.109 4.350 -0.000 0.000 0.278 96 T C 1.034 175.839 174.700 0.175 0.000 1.011 96 T CA -0.144 62.010 62.100 0.091 0.000 1.014 96 T CB 1.214 70.125 68.868 0.071 0.000 1.293 96 T HN 0.588 nan 8.240 nan 0.000 0.554 97 A N 0.171 123.065 122.820 0.123 0.000 1.972 97 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 97 A C 1.648 179.308 177.584 0.126 0.000 1.169 97 A CA 1.779 53.880 52.037 0.107 0.000 0.635 97 A CB -0.853 18.175 19.000 0.048 0.000 0.810 97 A HN 0.834 nan 8.150 nan 0.000 0.446 98 D N -1.292 119.199 120.400 0.152 0.000 2.417 98 D HA 0.121 4.761 4.640 -0.000 0.000 0.207 98 D C 0.392 176.871 176.300 0.299 0.000 1.075 98 D CA 0.972 55.065 54.000 0.154 0.000 0.851 98 D CB 0.407 41.260 40.800 0.088 0.000 0.976 98 D HN 0.494 nan 8.370 nan 0.000 0.505 99 S N 0.175 116.074 115.700 0.333 0.000 2.569 99 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 99 S C -1.163 173.432 174.600 -0.007 0.000 1.111 99 S CA -0.937 57.416 58.200 0.254 0.000 0.887 99 S CB 2.738 66.001 63.200 0.106 0.000 1.095 99 S HN 0.004 nan 8.310 nan 0.000 0.476 100 L N 1.703 122.793 121.223 -0.222 0.000 2.476 100 L HA 0.754 5.094 4.340 -0.000 0.000 0.269 100 L C -1.829 174.907 176.870 -0.224 0.000 0.965 100 L CA -0.402 54.123 54.840 -0.525 0.000 0.845 100 L CB 1.858 43.128 42.059 -1.315 0.000 1.259 100 L HN 0.700 nan 8.230 nan 0.000 0.403 101 V N 6.282 126.087 119.914 -0.181 0.000 2.444 101 V HA 0.548 4.668 4.120 -0.000 0.000 0.294 101 V C -0.248 175.771 176.094 -0.124 0.000 1.022 101 V CA -0.466 61.756 62.300 -0.130 0.000 0.850 101 V CB 1.630 33.397 31.823 -0.094 0.000 0.992 101 V HN 0.632 nan 8.190 nan 0.000 0.426 102 L N 3.916 125.070 121.223 -0.116 0.000 2.346 102 L HA 0.644 4.984 4.340 -0.000 0.000 0.276 102 L C -0.537 176.290 176.870 -0.072 0.000 1.006 102 L CA -0.447 54.344 54.840 -0.082 0.000 0.817 102 L CB 2.092 44.121 42.059 -0.050 0.000 1.272 102 L HN 0.540 nan 8.230 nan 0.000 0.421 103 D N 2.565 122.936 120.400 -0.049 0.000 2.440 103 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 103 D C -1.124 175.162 176.300 -0.023 0.000 1.084 103 D CA -0.348 53.628 54.000 -0.040 0.000 0.843 103 D CB 1.392 42.172 40.800 -0.034 0.000 1.097 103 D HN 0.336 nan 8.370 nan 0.000 0.531 104 N N 3.296 121.983 118.700 -0.022 0.000 2.609 104 N HA 0.071 4.811 4.740 -0.000 0.000 0.234 104 N C -0.438 175.064 175.510 -0.013 0.000 1.001 104 N CA -0.211 52.833 53.050 -0.010 0.000 0.926 104 N CB 0.507 38.991 38.487 -0.005 0.000 1.130 104 N HN 0.348 nan 8.380 nan 0.000 0.510 105 Q N 2.151 121.946 119.800 -0.009 0.000 2.439 105 Q HA -0.179 4.161 4.340 -0.000 0.000 0.325 105 Q C 0.207 176.198 176.000 -0.014 0.000 1.372 105 Q CA 1.522 57.320 55.803 -0.009 0.000 0.909 105 Q CB -1.523 27.212 28.738 -0.006 0.000 1.167 105 Q HN 1.105 nan 8.270 nan 0.000 0.418 109 I N 3.325 123.789 120.570 -0.175 0.000 2.406 109 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 109 I C -0.316 175.581 176.117 -0.367 0.000 0.999 109 I CA -0.387 60.721 61.300 -0.321 0.000 1.124 109 I CB 1.738 39.470 38.000 -0.447 0.000 1.289 109 I HN 0.356 nan 8.210 nan 0.000 0.441 110 R N 5.658 125.946 120.500 -0.354 0.000 2.288 110 R HA 0.562 4.902 4.340 -0.000 0.000 0.326 110 R C -1.442 174.738 176.300 -0.202 0.000 0.959 110 R CA -0.713 55.255 56.100 -0.220 0.000 0.834 110 R CB 1.119 31.354 30.300 -0.110 0.000 1.157 110 R HN 0.392 nan 8.270 nan 0.000 0.470 111 Y N 0.655 120.955 120.300 -0.001 0.000 2.496 111 Y HA 0.639 5.188 4.550 -0.000 0.000 0.331 111 Y C 0.313 176.332 175.900 0.199 0.000 1.140 111 Y CA -0.959 57.200 58.100 0.098 0.000 1.166 111 Y CB 1.998 40.532 38.460 0.124 0.000 1.249 111 Y HN 0.580 nan 8.280 nan 0.000 0.479 112 A N 1.912 124.997 122.820 0.440 0.000 2.365 112 A HA 0.632 4.952 4.320 -0.000 0.000 0.318 112 A C -0.942 176.808 177.584 0.275 0.000 1.091 112 A CA -1.093 51.143 52.037 0.331 0.000 0.763 112 A CB 1.011 20.113 19.000 0.170 0.000 1.248 112 A HN 0.651 nan 8.150 nan 0.000 0.442 113 K N 1.597 122.054 120.400 0.095 0.000 2.436 113 K HA 0.065 4.385 4.320 -0.000 0.000 0.282 113 K C 0.370 176.836 176.600 -0.224 0.000 1.044 113 K CA 0.408 56.456 56.287 -0.399 0.000 1.028 113 K CB 0.130 32.346 32.500 -0.472 0.000 0.919 113 K HN 0.732 nan 8.250 nan 0.000 0.474 114 Q N 2.508 122.151 119.800 -0.263 0.000 2.330 114 Q HA 0.104 4.444 4.340 -0.000 0.000 0.279 114 Q C -0.126 175.795 176.000 -0.131 0.000 1.024 114 Q CA 0.228 55.943 55.803 -0.147 0.000 0.900 114 Q CB 0.580 29.232 28.738 -0.143 0.000 1.221 114 Q HN 0.666 nan 8.270 nan 0.000 0.396 115 K N 0.000 120.354 120.400 -0.077 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 115 K CA 0.000 56.249 56.287 -0.063 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