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 3g48_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMANFEDFLT LDLRIGTVTH AEEFXXXXXP AIRLEIDFGE LGMKQSSAQI DATA SEQUENCE TKRYNPEDLI GQQIVAVVNF PPKRVAGFKS EVLVLGGVPE AGDVVLLQPN DATA SEQUENCE MELPNGTKIS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.046 52.037 0.015 0.000 0.836 0 A CB 0.000 19.009 19.000 0.016 0.000 0.831 1 M N 2.113 121.724 119.600 0.018 0.000 2.228 1 M HA 0.571 5.051 4.480 0.000 0.000 0.351 1 M C 0.460 176.779 176.300 0.031 0.000 1.233 1 M CA 0.910 56.223 55.300 0.022 0.000 1.129 1 M CB 0.834 33.446 32.600 0.019 0.000 1.604 1 M HN 1.387 nan 8.290 nan 0.000 0.457 2 A N 3.528 126.371 122.820 0.039 0.000 2.294 2 A HA 0.608 4.929 4.320 0.000 0.000 0.330 2 A C -0.612 177.018 177.584 0.077 0.000 1.133 2 A CA -0.815 51.255 52.037 0.056 0.000 0.836 2 A CB 0.635 19.670 19.000 0.059 0.000 1.190 2 A HN 0.763 nan 8.150 nan 0.000 0.492 3 N N 0.654 119.409 118.700 0.091 0.000 2.419 3 N HA 0.181 4.921 4.740 0.000 0.000 0.264 3 N C 0.225 175.841 175.510 0.177 0.000 1.031 3 N CA -0.673 52.449 53.050 0.119 0.000 0.951 3 N CB 0.352 38.891 38.487 0.087 0.000 1.101 3 N HN 0.533 nan 8.380 nan 0.000 0.488 4 F N 3.367 123.353 119.950 0.059 0.000 2.202 4 F HA -0.115 4.412 4.527 0.000 0.000 0.301 4 F C 1.727 177.619 175.800 0.153 0.000 1.082 4 F CA 1.493 59.554 58.000 0.102 0.000 1.313 4 F CB 0.346 39.384 39.000 0.063 0.000 1.024 4 F HN 0.567 nan 8.300 nan 0.000 0.495 5 E N 0.180 120.446 120.200 0.109 0.000 2.153 5 E HA -0.190 4.160 4.350 0.000 0.000 0.194 5 E C 1.844 178.415 176.600 -0.048 0.000 0.988 5 E CA 1.259 57.657 56.400 -0.003 0.000 0.811 5 E CB -0.550 29.186 29.700 0.060 0.000 0.746 5 E HN 0.498 nan 8.360 nan 0.000 0.466 6 D N 0.280 120.685 120.400 0.008 0.000 2.117 6 D HA -0.142 4.498 4.640 0.000 0.000 0.197 6 D C 1.718 178.015 176.300 -0.005 0.000 0.987 6 D CA 0.552 54.560 54.000 0.013 0.000 0.829 6 D CB -0.451 40.383 40.800 0.057 0.000 0.961 6 D HN 0.155 nan 8.370 nan 0.000 0.460 7 F N 1.414 121.253 119.950 -0.184 0.000 2.134 7 F HA -0.102 4.425 4.527 0.000 0.000 0.299 7 F C 2.038 177.654 175.800 -0.306 0.000 1.097 7 F CA 1.037 58.897 58.000 -0.233 0.000 1.264 7 F CB -0.297 38.527 39.000 -0.294 0.000 1.001 7 F HN -0.114 nan 8.300 nan 0.000 0.479 8 L N 0.116 121.066 121.223 -0.455 0.000 2.275 8 L HA -0.169 4.172 4.340 0.000 0.000 0.215 8 L C 2.465 179.133 176.870 -0.336 0.000 1.119 8 L CA 1.546 56.101 54.840 -0.475 0.000 0.790 8 L CB -1.176 40.675 42.059 -0.346 0.000 0.919 8 L HN 0.363 nan 8.230 nan 0.000 0.443 9 T N -2.252 112.156 114.554 -0.243 0.000 2.995 9 T HA -0.019 4.331 4.350 0.000 0.000 0.269 9 T C 0.849 175.405 174.700 -0.240 0.000 1.091 9 T CA 0.230 62.220 62.100 -0.183 0.000 1.128 9 T CB -0.366 68.442 68.868 -0.100 0.000 0.891 9 T HN 0.095 nan 8.240 nan 0.000 0.492 10 L N 1.845 122.867 121.223 -0.334 0.000 2.371 10 L HA 0.454 4.794 4.340 0.000 0.000 0.272 10 L C -0.051 176.570 176.870 -0.415 0.000 1.124 10 L CA -0.680 53.927 54.840 -0.388 0.000 0.816 10 L CB 0.681 42.511 42.059 -0.382 0.000 1.129 10 L HN 0.071 nan 8.230 nan 0.000 0.448 11 D N 3.315 123.482 120.400 -0.389 0.000 2.473 11 D HA 0.366 5.006 4.640 0.000 0.000 0.226 11 D C -0.969 175.149 176.300 -0.304 0.000 1.089 11 D CA -0.384 53.423 54.000 -0.322 0.000 0.883 11 D CB 0.793 41.426 40.800 -0.278 0.000 1.029 11 D HN 0.101 nan 8.370 nan 0.000 0.517 12 L N 4.459 125.530 121.223 -0.254 0.000 2.275 12 L HA 0.481 4.821 4.340 0.000 0.000 0.288 12 L C 0.481 177.302 176.870 -0.081 0.000 1.046 12 L CA -0.199 54.548 54.840 -0.155 0.000 0.805 12 L CB 0.928 42.932 42.059 -0.092 0.000 1.193 12 L HN 0.165 nan 8.230 nan 0.000 0.426 13 R N 3.514 123.998 120.500 -0.027 0.000 2.837 13 R HA 0.589 4.929 4.340 0.000 0.000 0.271 13 R C -0.938 175.488 176.300 0.210 0.000 0.993 13 R CA -0.895 55.251 56.100 0.077 0.000 0.931 13 R CB 2.195 32.530 30.300 0.059 0.000 1.206 13 R HN 0.338 nan 8.270 nan 0.000 0.474 14 I N 0.916 121.600 120.570 0.191 0.000 2.440 14 I HA 0.487 4.658 4.170 0.000 0.000 0.294 14 I C 0.898 177.082 176.117 0.112 0.000 0.995 14 I CA -0.055 61.329 61.300 0.139 0.000 1.306 14 I CB 1.156 39.193 38.000 0.061 0.000 1.407 14 I HN 0.680 nan 8.210 nan 0.000 0.501 15 G N 3.811 112.515 108.800 -0.161 0.000 2.694 15 G HA2 0.612 4.572 3.960 0.000 0.000 0.290 15 G HA3 0.612 4.572 3.960 0.000 0.000 0.290 15 G C -1.346 173.317 174.900 -0.394 0.000 1.386 15 G CA -0.328 44.398 45.100 -0.623 0.000 0.872 15 G HN 0.444 nan 8.290 nan 0.000 0.475 16 T N 0.598 114.935 114.554 -0.361 0.000 2.797 16 T HA 0.454 4.804 4.350 0.000 0.000 0.279 16 T C 0.156 174.739 174.700 -0.195 0.000 0.991 16 T CA -0.297 61.678 62.100 -0.208 0.000 0.979 16 T CB 1.692 70.481 68.868 -0.133 0.000 0.943 16 T HN 0.385 nan 8.240 nan 0.000 0.444 17 V N 4.279 124.112 119.914 -0.136 0.000 2.521 17 V HA 0.163 4.283 4.120 0.000 0.000 0.286 17 V C 1.657 177.721 176.094 -0.049 0.000 1.034 17 V CA 0.438 62.685 62.300 -0.087 0.000 1.045 17 V CB 0.698 32.478 31.823 -0.073 0.000 0.974 17 V HN 1.187 nan 8.190 nan 0.000 0.480 18 T N 0.536 115.085 114.554 -0.009 0.000 2.971 18 T HA 0.221 4.571 4.350 0.000 0.000 0.252 18 T C 0.267 175.029 174.700 0.104 0.000 1.022 18 T CA 0.157 62.275 62.100 0.029 0.000 0.980 18 T CB -0.016 68.867 68.868 0.025 0.000 1.044 18 T HN 0.713 nan 8.240 nan 0.000 0.501 19 H N -0.141 118.924 119.070 -0.008 0.000 3.079 19 H HA 0.662 5.218 4.556 0.000 0.000 0.356 19 H C -1.821 173.504 175.328 -0.005 0.000 1.221 19 H CA -0.200 55.847 56.048 -0.001 0.000 1.185 19 H CB 1.896 31.669 29.762 0.018 0.000 1.882 19 H HN 0.389 nan 8.280 nan 0.000 0.543 20 A N 3.750 126.388 122.820 -0.304 0.000 2.488 20 A HA 0.582 4.902 4.320 0.000 0.000 0.295 20 A C -1.396 176.049 177.584 -0.232 0.000 1.045 20 A CA -0.460 51.485 52.037 -0.154 0.000 0.703 20 A CB 1.385 20.314 19.000 -0.118 0.000 1.271 20 A HN 0.764 nan 8.150 nan 0.000 0.400 21 E N 1.619 121.743 120.200 -0.127 0.000 2.343 21 E HA 0.655 5.005 4.350 0.000 0.000 0.278 21 E C -1.247 175.258 176.600 -0.158 0.000 0.910 21 E CA -0.717 55.583 56.400 -0.167 0.000 0.757 21 E CB 2.000 31.625 29.700 -0.126 0.000 1.218 21 E HN 0.556 nan 8.360 nan 0.000 0.435 22 E N 2.865 122.939 120.200 -0.209 0.000 2.248 22 E HA 0.439 4.789 4.350 0.000 0.000 0.267 22 E C -1.571 174.887 176.600 -0.236 0.000 0.877 22 E CA -0.692 55.633 56.400 -0.125 0.000 0.759 22 E CB 1.332 30.988 29.700 -0.073 0.000 1.182 22 E HN 0.390 nan 8.360 nan 0.000 0.418 30 A N 1.545 124.387 122.820 0.037 0.000 2.569 30 A HA 0.894 5.214 4.320 0.000 0.000 0.290 30 A C -1.222 176.371 177.584 0.015 0.000 1.136 30 A CA -0.831 51.225 52.037 0.032 0.000 0.710 30 A CB 1.428 20.449 19.000 0.034 0.000 1.303 30 A HN 0.299 nan 8.150 nan 0.000 0.413 31 I N 0.891 121.462 120.570 0.002 0.000 2.404 31 I HA 0.380 4.550 4.170 0.000 0.000 0.293 31 I C -0.049 176.021 176.117 -0.078 0.000 0.992 31 I CA -0.571 60.709 61.300 -0.032 0.000 1.149 31 I CB 1.851 39.842 38.000 -0.015 0.000 1.315 31 I HN 0.652 nan 8.210 nan 0.000 0.446 32 R N 6.366 126.751 120.500 -0.193 0.000 2.298 32 R HA 0.601 4.941 4.340 0.000 0.000 0.310 32 R C -1.070 175.177 176.300 -0.089 0.000 1.068 32 R CA -0.223 55.627 56.100 -0.416 0.000 0.957 32 R CB 0.672 30.432 30.300 -0.900 0.000 1.003 32 R HN 0.481 nan 8.270 nan 0.000 0.454 33 L N 2.229 123.519 121.223 0.112 0.000 2.362 33 L HA 0.456 4.796 4.340 0.000 0.000 0.271 33 L C -0.133 176.904 176.870 0.279 0.000 1.002 33 L CA -0.771 54.169 54.840 0.167 0.000 0.818 33 L CB 2.173 44.300 42.059 0.114 0.000 1.298 33 L HN 0.512 nan 8.230 nan 0.000 0.420 34 E N 3.474 123.803 120.200 0.215 0.000 2.171 34 E HA 0.693 5.043 4.350 0.000 0.000 0.271 34 E C -1.204 175.443 176.600 0.079 0.000 0.916 34 E CA -0.518 55.984 56.400 0.170 0.000 0.774 34 E CB 2.752 32.544 29.700 0.154 0.000 1.128 34 E HN 0.380 nan 8.360 nan 0.000 0.403 35 I N 1.521 122.115 120.570 0.039 0.000 2.656 35 I HA 0.179 4.350 4.170 0.000 0.000 0.292 35 I C -0.915 175.076 176.117 -0.209 0.000 1.144 35 I CA -0.958 60.255 61.300 -0.146 0.000 1.038 35 I CB 2.176 40.024 38.000 -0.253 0.000 1.244 35 I HN 0.396 nan 8.210 nan 0.000 0.420 36 D N 5.242 125.470 120.400 -0.286 0.000 2.347 36 D HA 0.260 4.900 4.640 0.000 0.000 0.235 36 D C -0.411 175.692 176.300 -0.329 0.000 1.149 36 D CA 0.006 53.894 54.000 -0.188 0.000 0.850 36 D CB 0.630 41.361 40.800 -0.115 0.000 1.061 36 D HN 0.269 nan 8.370 nan 0.000 0.487 37 F N 2.561 122.509 119.950 -0.004 0.000 2.750 37 F HA 0.316 4.843 4.527 0.001 0.000 0.297 37 F C 1.745 177.537 175.800 -0.013 0.000 1.138 37 F CA 0.145 58.138 58.000 -0.012 0.000 1.346 37 F CB 0.366 39.355 39.000 -0.019 0.000 0.965 37 F HN 0.625 nan 8.300 nan 0.000 0.514 38 G N 0.792 109.651 108.800 0.099 0.000 2.556 38 G HA2 -0.366 3.595 3.960 0.000 0.000 0.283 38 G HA3 -0.366 3.595 3.960 0.000 0.000 0.283 38 G C 1.173 176.111 174.900 0.064 0.000 1.177 38 G CA 0.444 45.583 45.100 0.065 0.000 0.978 38 G HN 0.345 nan 8.290 nan 0.000 0.554 39 E N 0.468 120.697 120.200 0.048 0.000 2.267 39 E HA -0.036 4.315 4.350 0.000 0.000 0.197 39 E C 2.567 179.185 176.600 0.031 0.000 0.998 39 E CA 1.068 57.486 56.400 0.030 0.000 0.830 39 E CB -0.140 29.570 29.700 0.017 0.000 0.751 39 E HN 0.471 nan 8.360 nan 0.000 0.491 40 L N -0.157 121.098 121.223 0.052 0.000 2.478 40 L HA 0.076 4.416 4.340 0.000 0.000 0.223 40 L C 1.228 178.132 176.870 0.057 0.000 1.140 40 L CA 0.301 55.160 54.840 0.032 0.000 0.842 40 L CB -0.655 41.403 42.059 -0.002 0.000 0.953 40 L HN 0.182 nan 8.230 nan 0.000 0.452 41 G N 0.054 108.907 108.800 0.089 0.000 2.698 41 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 41 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 41 G C -0.363 174.621 174.900 0.141 0.000 1.345 41 G CA -0.821 44.329 45.100 0.084 0.000 0.871 41 G HN -0.114 nan 8.290 nan 0.000 0.540 42 M N 0.607 120.267 119.600 0.099 0.000 2.211 42 M HA 0.505 4.985 4.480 0.000 0.000 0.356 42 M C 0.385 176.771 176.300 0.144 0.000 1.216 42 M CA 0.092 55.459 55.300 0.112 0.000 1.134 42 M CB 1.081 33.717 32.600 0.059 0.000 1.564 42 M HN 0.541 nan 8.290 nan 0.000 0.463 43 K N 2.278 122.810 120.400 0.220 0.000 2.477 43 K HA 0.496 4.816 4.320 0.000 0.000 0.255 43 K C -0.816 175.893 176.600 0.183 0.000 0.952 43 K CA -0.699 55.706 56.287 0.196 0.000 0.826 43 K CB 2.317 34.970 32.500 0.255 0.000 1.331 43 K HN 0.612 nan 8.250 nan 0.000 0.437 44 Q N 0.401 120.261 119.800 0.100 0.000 2.214 44 Q HA 0.503 4.844 4.340 0.000 0.000 0.251 44 Q C -0.598 175.507 176.000 0.174 0.000 0.936 44 Q CA -0.557 55.318 55.803 0.119 0.000 0.894 44 Q CB 1.956 30.595 28.738 -0.166 0.000 1.252 44 Q HN 0.471 nan 8.270 nan 0.000 0.448 45 S N 0.326 116.219 115.700 0.321 0.000 2.541 45 S HA 0.415 4.885 4.470 0.000 0.000 0.271 45 S C -1.523 173.317 174.600 0.398 0.000 1.133 45 S CA -0.591 57.784 58.200 0.292 0.000 0.876 45 S CB 1.876 65.204 63.200 0.214 0.000 1.105 45 S HN 0.486 nan 8.310 nan 0.000 0.470 46 S N 2.430 118.326 115.700 0.326 0.000 2.437 46 S HA 0.793 5.263 4.470 0.000 0.000 0.305 46 S C -0.537 174.142 174.600 0.131 0.000 1.109 46 S CA -0.305 58.032 58.200 0.229 0.000 1.099 46 S CB 0.614 63.971 63.200 0.262 0.000 1.004 46 S HN 1.063 nan 8.310 nan 0.000 0.475 47 A N 4.499 127.368 122.820 0.080 0.000 2.356 47 A HA 0.534 4.855 4.320 0.000 0.000 0.310 47 A C -0.415 177.199 177.584 0.050 0.000 1.075 47 A CA -0.700 51.373 52.037 0.061 0.000 0.746 47 A CB 1.141 20.163 19.000 0.036 0.000 1.221 47 A HN 0.825 nan 8.150 nan 0.000 0.443 48 Q N 2.161 121.993 119.800 0.055 0.000 3.181 48 Q HA 0.263 4.603 4.340 0.000 0.000 0.293 48 Q C 0.161 176.204 176.000 0.071 0.000 1.406 48 Q CA 0.119 55.956 55.803 0.056 0.000 1.026 48 Q CB -0.434 28.334 28.738 0.050 0.000 1.630 48 Q HN 0.745 nan 8.270 nan 0.000 0.553 49 I N -2.760 117.860 120.570 0.084 0.000 3.707 49 I HA 0.190 4.361 4.170 0.000 0.000 0.330 49 I C 1.278 177.510 176.117 0.191 0.000 1.572 49 I CA -0.280 61.113 61.300 0.155 0.000 1.104 49 I CB 0.329 38.393 38.000 0.106 0.000 1.240 49 I HN 0.074 nan 8.210 nan 0.000 0.475 50 T N -2.178 112.441 114.554 0.108 0.000 3.055 50 T HA -0.034 4.317 4.350 0.000 0.000 0.265 50 T C 1.695 176.426 174.700 0.053 0.000 1.111 50 T CA 0.945 63.092 62.100 0.079 0.000 1.118 50 T CB -0.017 68.879 68.868 0.047 0.000 0.909 50 T HN 0.309 nan 8.240 nan 0.000 0.501 51 K N 1.670 122.099 120.400 0.049 0.000 2.032 51 K HA 0.014 4.335 4.320 0.000 0.000 0.209 51 K C 2.310 178.880 176.600 -0.050 0.000 1.048 51 K CA 1.404 57.695 56.287 0.006 0.000 0.927 51 K CB -0.069 32.437 32.500 0.011 0.000 0.712 51 K HN 0.426 nan 8.250 nan 0.000 0.441 52 R N -2.018 118.420 120.500 -0.102 0.000 2.373 52 R HA 0.149 4.489 4.340 0.000 0.000 0.221 52 R C -0.266 175.720 176.300 -0.524 0.000 0.893 52 R CA -0.038 55.851 56.100 -0.353 0.000 1.049 52 R CB 0.618 30.581 30.300 -0.562 0.000 1.119 52 R HN 0.055 nan 8.270 nan 0.000 0.535 53 Y N 0.758 121.053 120.300 -0.008 0.000 2.376 53 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 53 Y C -0.353 175.534 175.900 -0.022 0.000 0.965 53 Y CA -1.052 57.040 58.100 -0.013 0.000 1.078 53 Y CB 1.473 39.927 38.460 -0.010 0.000 1.193 53 Y HN -0.154 nan 8.280 nan 0.000 0.452 54 N N 4.766 123.526 118.700 0.101 0.000 2.456 54 N HA 0.264 5.005 4.740 0.000 0.000 0.288 54 N C -2.017 173.515 175.510 0.035 0.000 1.059 54 N CA -1.679 51.395 53.050 0.041 0.000 0.946 54 N CB 1.388 39.877 38.487 0.004 0.000 1.150 54 N HN 0.317 nan 8.380 nan 0.000 0.479 55 P HA -0.206 nan 4.420 nan 0.000 0.217 55 P C 0.393 177.655 177.300 -0.063 0.000 1.151 55 P CA 1.408 64.477 63.100 -0.051 0.000 0.849 55 P CB 0.292 31.933 31.700 -0.100 0.000 0.787 56 E N -0.211 119.956 120.200 -0.054 0.000 2.085 56 E HA -0.192 4.158 4.350 0.000 0.000 0.194 56 E C 1.719 178.305 176.600 -0.024 0.000 0.994 56 E CA 1.408 57.779 56.400 -0.050 0.000 0.801 56 E CB -1.009 28.667 29.700 -0.040 0.000 0.743 56 E HN 0.297 nan 8.360 nan 0.000 0.453 57 D N -0.002 120.403 120.400 0.007 0.000 2.265 57 D HA -0.134 4.506 4.640 0.000 0.000 0.208 57 D C 1.586 177.909 176.300 0.038 0.000 0.977 57 D CA 0.851 54.874 54.000 0.039 0.000 0.871 57 D CB -0.010 40.851 40.800 0.103 0.000 0.925 57 D HN 0.223 nan 8.370 nan 0.000 0.485 58 L N 0.167 121.396 121.223 0.011 0.000 2.529 58 L HA 0.064 4.404 4.340 0.000 0.000 0.223 58 L C 0.434 177.281 176.870 -0.038 0.000 1.113 58 L CA -0.179 54.650 54.840 -0.018 0.000 0.861 58 L CB 0.340 42.370 42.059 -0.048 0.000 1.012 58 L HN -0.099 nan 8.230 nan 0.000 0.461 59 I N 1.296 121.842 120.570 -0.040 0.000 2.598 59 I HA 0.101 4.271 4.170 0.000 0.000 0.284 59 I C 1.482 177.580 176.117 -0.031 0.000 1.140 59 I CA 0.790 62.066 61.300 -0.041 0.000 1.420 59 I CB -0.239 37.735 38.000 -0.044 0.000 1.387 59 I HN 0.362 nan 8.210 nan 0.000 0.553 60 G N 5.094 113.873 108.800 -0.036 0.000 2.176 60 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 60 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 60 G C 0.385 175.262 174.900 -0.038 0.000 0.979 60 G CA 0.234 45.313 45.100 -0.035 0.000 0.641 60 G HN 0.644 nan 8.290 nan 0.000 0.530 61 Q N 1.266 121.041 119.800 -0.043 0.000 2.311 61 Q HA 0.490 4.831 4.340 0.000 0.000 0.272 61 Q C 0.475 176.435 176.000 -0.067 0.000 1.012 61 Q CA 0.397 56.173 55.803 -0.046 0.000 0.891 61 Q CB 0.320 29.024 28.738 -0.057 0.000 1.201 61 Q HN 0.559 nan 8.270 nan 0.000 0.391 62 Q N 3.609 123.377 119.800 -0.054 0.000 2.256 62 Q HA 0.427 4.768 4.340 0.000 0.000 0.254 62 Q C -0.482 175.486 176.000 -0.053 0.000 0.916 62 Q CA -0.618 55.146 55.803 -0.064 0.000 0.932 62 Q CB 0.858 29.570 28.738 -0.043 0.000 1.207 62 Q HN 0.700 nan 8.270 nan 0.000 0.426 63 I N -1.405 119.127 120.570 -0.063 0.000 3.237 63 I HA 0.646 4.816 4.170 0.000 0.000 0.308 63 I C -0.670 175.467 176.117 0.032 0.000 1.093 63 I CA -1.170 60.114 61.300 -0.026 0.000 1.001 63 I CB 1.221 39.199 38.000 -0.037 0.000 1.245 63 I HN 0.183 nan 8.210 nan 0.000 0.485 64 V N 1.811 121.765 119.914 0.066 0.000 2.448 64 V HA 0.910 5.030 4.120 0.000 0.000 0.295 64 V C 0.000 176.172 176.094 0.129 0.000 1.025 64 V CA -0.251 62.111 62.300 0.103 0.000 0.859 64 V CB 0.668 32.536 31.823 0.076 0.000 0.988 64 V HN 1.153 nan 8.190 nan 0.000 0.431 65 A N 3.978 126.893 122.820 0.160 0.000 2.515 65 A HA 0.862 5.182 4.320 0.000 0.000 0.298 65 A C -1.009 176.551 177.584 -0.040 0.000 1.059 65 A CA -0.613 51.489 52.037 0.109 0.000 0.698 65 A CB 1.985 21.128 19.000 0.237 0.000 1.289 65 A HN 0.609 nan 8.150 nan 0.000 0.404 66 V N 2.569 122.431 119.914 -0.088 0.000 2.432 66 V HA 0.286 4.407 4.120 0.000 0.000 0.271 66 V C 1.250 177.121 176.094 -0.372 0.000 1.046 66 V CA 0.448 62.572 62.300 -0.294 0.000 0.945 66 V CB 1.070 32.621 31.823 -0.454 0.000 0.992 66 V HN 1.192 nan 8.190 nan 0.000 0.471 67 V N 1.560 121.208 119.914 -0.443 0.000 3.578 67 V HA 0.227 4.347 4.120 0.000 0.000 0.290 67 V C 0.949 176.833 176.094 -0.351 0.000 1.376 67 V CA 0.662 62.699 62.300 -0.437 0.000 1.083 67 V CB -0.154 31.318 31.823 -0.585 0.000 0.911 67 V HN 0.904 nan 8.190 nan 0.000 0.433 68 N N -0.528 117.920 118.700 -0.419 0.000 2.416 68 N HA 0.237 4.978 4.740 0.000 0.000 0.267 68 N C -0.609 174.764 175.510 -0.229 0.000 1.294 68 N CA -0.482 52.390 53.050 -0.297 0.000 0.891 68 N CB -0.123 38.201 38.487 -0.272 0.000 1.238 68 N HN 0.391 nan 8.380 nan 0.000 0.508 69 F N 1.377 121.276 119.950 -0.085 0.000 2.370 69 F HA 0.546 5.074 4.527 0.001 0.000 0.324 69 F C -1.478 174.287 175.800 -0.057 0.000 1.116 69 F CA -2.303 55.660 58.000 -0.062 0.000 1.123 69 F CB -0.310 38.661 39.000 -0.048 0.000 1.238 69 F HN -0.118 nan 8.300 nan 0.000 0.536 70 P HA 0.124 nan 4.420 nan 0.000 0.269 70 P C -2.415 174.921 177.300 0.059 0.000 1.209 70 P CA -0.729 62.412 63.100 0.068 0.000 0.776 70 P CB -0.328 31.393 31.700 0.036 0.000 0.876 71 P HA 0.146 nan 4.420 nan 0.000 0.272 71 P C -0.874 176.427 177.300 0.002 0.000 1.230 71 P CA -0.134 62.971 63.100 0.008 0.000 0.788 71 P CB 0.739 32.426 31.700 -0.022 0.000 0.949 72 K N 0.331 120.733 120.400 0.003 0.000 2.435 72 K HA 0.562 4.882 4.320 0.000 0.000 0.251 72 K C -0.556 176.047 176.600 0.006 0.000 0.954 72 K CA -1.136 55.153 56.287 0.003 0.000 0.820 72 K CB 1.946 34.451 32.500 0.008 0.000 1.292 72 K HN 0.174 nan 8.250 nan 0.000 0.436 73 R N 1.682 122.188 120.500 0.009 0.000 2.346 73 R HA 0.412 4.752 4.340 0.000 0.000 0.311 73 R C -0.984 175.348 176.300 0.053 0.000 0.983 73 R CA -0.901 55.213 56.100 0.024 0.000 0.880 73 R CB 1.727 32.032 30.300 0.009 0.000 1.100 73 R HN 0.473 nan 8.270 nan 0.000 0.453 74 V N 1.985 121.962 119.914 0.104 0.000 2.376 74 V HA 0.275 4.396 4.120 0.000 0.000 0.287 74 V C 0.576 176.737 176.094 0.113 0.000 1.015 74 V CA -0.620 61.744 62.300 0.107 0.000 0.834 74 V CB 1.366 33.272 31.823 0.139 0.000 1.001 74 V HN 0.964 nan 8.190 nan 0.000 0.428 75 A N 4.085 126.940 122.820 0.057 0.000 2.704 75 A HA -0.015 4.305 4.320 0.000 0.000 0.299 75 A C 1.864 179.473 177.584 0.041 0.000 1.507 75 A CA 1.521 53.574 52.037 0.027 0.000 0.776 75 A CB -1.488 17.511 19.000 -0.002 0.000 1.027 75 A HN 2.615 nan 8.150 nan 0.000 0.475 76 G N -2.917 105.918 108.800 0.057 0.000 2.225 76 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 76 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 76 G C 0.157 175.122 174.900 0.108 0.000 0.988 76 G CA 0.563 45.697 45.100 0.056 0.000 0.625 76 G HN 2.011 nan 8.290 nan 0.000 0.527 77 F N 2.580 122.526 119.950 -0.007 0.000 2.420 77 F HA 0.595 5.122 4.527 0.000 0.000 0.352 77 F C 0.795 176.607 175.800 0.020 0.000 1.108 77 F CA -0.907 57.102 58.000 0.014 0.000 1.162 77 F CB 0.850 39.871 39.000 0.034 0.000 1.118 77 F HN 0.034 nan 8.300 nan 0.000 0.510 78 K N 4.632 124.731 120.400 -0.500 0.000 2.363 78 K HA 0.108 4.429 4.320 0.000 0.000 0.289 78 K C -0.417 175.932 176.600 -0.420 0.000 1.063 78 K CA 0.010 56.076 56.287 -0.369 0.000 0.967 78 K CB 0.349 32.660 32.500 -0.316 0.000 0.987 78 K HN 0.626 nan 8.250 nan 0.000 0.473 79 S N 3.785 119.414 115.700 -0.117 0.000 2.422 79 S HA 0.160 4.630 4.470 0.000 0.000 0.308 79 S C 0.263 174.863 174.600 0.001 0.000 1.097 79 S CA -0.576 57.626 58.200 0.003 0.000 1.099 79 S CB 0.893 64.163 63.200 0.117 0.000 0.976 79 S HN 0.713 nan 8.310 nan 0.000 0.471 80 E N 2.504 122.705 120.200 0.002 0.000 2.431 80 E HA 0.144 4.494 4.350 0.000 0.000 0.200 80 E C 0.194 176.797 176.600 0.004 0.000 0.995 80 E CA 0.110 56.505 56.400 -0.007 0.000 0.915 80 E CB 0.934 30.614 29.700 -0.034 0.000 0.930 80 E HN 0.591 nan 8.360 nan 0.000 0.496 81 V N -0.856 119.085 119.914 0.046 0.000 3.007 81 V HA 0.514 4.634 4.120 0.000 0.000 0.311 81 V C -1.159 175.004 176.094 0.116 0.000 1.120 81 V CA -1.363 60.954 62.300 0.028 0.000 0.980 81 V CB 2.117 33.914 31.823 -0.043 0.000 1.033 81 V HN -0.027 nan 8.190 nan 0.000 0.429 82 L N 3.962 125.268 121.223 0.139 0.000 2.262 82 L HA 0.649 4.989 4.340 0.000 0.000 0.288 82 L C -0.269 176.684 176.870 0.139 0.000 1.035 82 L CA -0.024 54.922 54.840 0.176 0.000 0.820 82 L CB 1.177 43.414 42.059 0.297 0.000 1.204 82 L HN 0.683 nan 8.230 nan 0.000 0.424 83 V N 6.654 126.643 119.914 0.126 0.000 2.488 83 V HA 0.237 4.358 4.120 0.000 0.000 0.277 83 V C 0.467 176.611 176.094 0.083 0.000 1.046 83 V CA -0.353 62.010 62.300 0.105 0.000 0.986 83 V CB 1.033 32.905 31.823 0.081 0.000 0.989 83 V HN 0.586 nan 8.190 nan 0.000 0.475 84 L N 4.659 125.929 121.223 0.078 0.000 2.334 84 L HA 0.849 5.190 4.340 0.000 0.000 0.277 84 L C 0.654 177.558 176.870 0.056 0.000 1.075 84 L CA 0.018 54.903 54.840 0.075 0.000 0.804 84 L CB 1.502 43.610 42.059 0.082 0.000 1.174 84 L HN 0.793 nan 8.230 nan 0.000 0.438 85 G N 0.690 109.527 108.800 0.061 0.000 2.704 85 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 85 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 85 G C -1.052 173.886 174.900 0.065 0.000 1.421 85 G CA -0.537 44.599 45.100 0.061 0.000 0.870 85 G HN 0.727 nan 8.290 nan 0.000 0.492 86 G N -1.098 107.742 108.800 0.067 0.000 2.395 86 G HA2 0.512 4.472 3.960 0.000 0.000 0.283 86 G HA3 0.512 4.472 3.960 0.000 0.000 0.283 86 G C -0.649 174.286 174.900 0.059 0.000 1.178 86 G CA -0.306 44.830 45.100 0.059 0.000 0.837 86 G HN 0.919 nan 8.290 nan 0.000 0.518 87 V N 4.522 124.465 119.914 0.049 0.000 2.305 87 V HA 0.239 4.359 4.120 0.000 0.000 0.275 87 V C -1.138 174.976 176.094 0.034 0.000 1.020 87 V CA -0.934 61.393 62.300 0.044 0.000 0.811 87 V CB 1.656 33.503 31.823 0.041 0.000 1.031 87 V HN 0.800 nan 8.190 nan 0.000 0.439 88 P HA 0.096 nan 4.420 nan 0.000 0.235 88 P C 0.151 177.462 177.300 0.019 0.000 1.177 88 P CA 0.585 63.699 63.100 0.023 0.000 0.785 88 P CB 0.760 32.473 31.700 0.021 0.000 0.885 89 E N -1.317 118.895 120.200 0.020 0.000 2.407 89 E HA 0.604 4.954 4.350 0.000 0.000 0.279 89 E C -1.350 175.261 176.600 0.019 0.000 1.012 89 E CA -1.258 55.152 56.400 0.016 0.000 0.800 89 E CB 0.875 30.582 29.700 0.012 0.000 1.276 89 E HN -0.077 nan 8.360 nan 0.000 0.452 90 A N 0.769 123.599 122.820 0.017 0.000 2.540 90 A HA 0.468 4.788 4.320 0.000 0.000 0.239 90 A C 1.325 178.921 177.584 0.020 0.000 1.061 90 A CA 0.964 53.012 52.037 0.018 0.000 0.758 90 A CB -0.816 18.193 19.000 0.015 0.000 0.991 90 A HN 1.641 nan 8.150 nan 0.000 0.502 91 G N 1.359 110.174 108.800 0.025 0.000 2.195 91 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 91 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 91 G C -0.017 174.904 174.900 0.034 0.000 0.984 91 G CA 0.507 45.623 45.100 0.028 0.000 0.633 91 G HN 1.033 nan 8.290 nan 0.000 0.525 92 D N 0.046 120.468 120.400 0.036 0.000 2.248 92 D HA 0.668 5.309 4.640 0.000 0.000 0.246 92 D C -0.261 176.077 176.300 0.062 0.000 1.027 92 D CA -0.354 53.671 54.000 0.041 0.000 0.853 92 D CB 1.946 42.762 40.800 0.027 0.000 1.243 92 D HN 0.355 nan 8.370 nan 0.000 0.462 93 V N 2.721 122.692 119.914 0.095 0.000 2.808 93 V HA 0.404 4.524 4.120 0.000 0.000 0.308 93 V C -0.460 175.756 176.094 0.204 0.000 1.099 93 V CA -0.893 61.485 62.300 0.130 0.000 0.920 93 V CB 2.126 34.030 31.823 0.134 0.000 1.014 93 V HN 0.394 nan 8.190 nan 0.000 0.425 94 V N 5.321 125.340 119.914 0.175 0.000 2.384 94 V HA 0.458 4.578 4.120 0.000 0.000 0.287 94 V C 0.039 176.242 176.094 0.182 0.000 1.020 94 V CA -0.543 61.897 62.300 0.234 0.000 0.850 94 V CB 1.686 33.589 31.823 0.133 0.000 0.987 94 V HN 0.679 nan 8.190 nan 0.000 0.436 95 L N 5.243 126.575 121.223 0.181 0.000 2.461 95 L HA 0.280 4.620 4.340 0.000 0.000 0.272 95 L C 0.119 177.018 176.870 0.048 0.000 1.197 95 L CA -0.029 54.819 54.840 0.015 0.000 0.836 95 L CB 0.326 42.285 42.059 -0.167 0.000 1.105 95 L HN 0.409 nan 8.230 nan 0.000 0.477 96 L N 3.013 124.256 121.223 0.034 0.000 2.436 96 L HA 0.326 4.667 4.340 0.000 0.000 0.265 96 L C 0.089 176.975 176.870 0.026 0.000 1.168 96 L CA -0.216 54.648 54.840 0.040 0.000 0.815 96 L CB 0.857 42.946 42.059 0.048 0.000 1.109 96 L HN 0.698 nan 8.230 nan 0.000 0.462 97 Q N 1.996 121.815 119.800 0.031 0.000 2.482 97 Q HA 0.580 4.920 4.340 0.000 0.000 0.286 97 Q C -2.863 173.153 176.000 0.027 0.000 1.007 97 Q CA -1.829 53.987 55.803 0.022 0.000 0.801 97 Q CB 1.913 30.663 28.738 0.019 0.000 1.455 97 Q HN 0.327 nan 8.270 nan 0.000 0.398 98 P HA 0.006 nan 4.420 nan 0.000 0.275 98 P C -0.328 176.984 177.300 0.021 0.000 1.228 98 P CA -0.148 62.966 63.100 0.024 0.000 0.786 98 P CB 0.827 32.539 31.700 0.020 0.000 0.927 99 N N 1.531 120.244 118.700 0.022 0.000 2.459 99 N HA -0.050 4.690 4.740 0.000 0.000 0.181 99 N C 0.021 175.540 175.510 0.015 0.000 1.046 99 N CA 0.690 53.751 53.050 0.019 0.000 0.904 99 N CB 0.101 38.600 38.487 0.020 0.000 0.964 99 N HN 0.455 nan 8.380 nan 0.000 0.444 100 M N -0.019 119.590 119.600 0.014 0.000 2.569 100 M HA 0.243 4.723 4.480 0.000 0.000 0.279 100 M C -0.726 175.579 176.300 0.008 0.000 1.253 100 M CA -0.758 54.548 55.300 0.010 0.000 0.867 100 M CB 2.302 34.908 32.600 0.010 0.000 1.727 100 M HN -0.163 nan 8.290 nan 0.000 0.467 101 E N 1.520 121.722 120.200 0.004 0.000 2.414 101 E HA 0.344 4.694 4.350 0.000 0.000 0.263 101 E C -1.705 174.897 176.600 0.003 0.000 1.000 101 E CA 0.141 56.541 56.400 0.000 0.000 0.914 101 E CB 0.715 30.413 29.700 -0.003 0.000 0.948 101 E HN 0.451 nan 8.360 nan 0.000 0.444 102 L N 5.130 126.353 121.223 0.001 0.000 2.301 102 L HA 0.495 4.836 4.340 0.000 0.000 0.264 102 L C -2.210 174.661 176.870 0.001 0.000 1.016 102 L CA -2.581 52.263 54.840 0.006 0.000 0.821 102 L CB 1.922 43.989 42.059 0.014 0.000 1.346 102 L HN 0.523 nan 8.230 nan 0.000 0.429 103 P HA 0.062 nan 4.420 nan 0.000 0.268 103 P C -1.131 176.174 177.300 0.008 0.000 1.204 103 P CA -0.081 63.022 63.100 0.006 0.000 0.768 103 P CB 0.179 31.886 31.700 0.011 0.000 0.842 104 N N 1.579 120.277 118.700 -0.003 0.000 2.412 104 N HA 0.230 4.970 4.740 0.000 0.000 0.254 104 N C 1.344 176.885 175.510 0.053 0.000 1.232 104 N CA 1.149 54.197 53.050 -0.003 0.000 0.880 104 N CB -0.074 38.393 38.487 -0.034 0.000 1.076 104 N HN 0.728 nan 8.380 nan 0.000 0.458 105 G N 0.872 109.746 108.800 0.124 0.000 2.179 105 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 105 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 105 G C 0.239 175.190 174.900 0.085 0.000 0.977 105 G CA 0.107 45.296 45.100 0.147 0.000 0.641 105 G HN 0.590 nan 8.290 nan 0.000 0.533 106 T N 2.036 116.630 114.554 0.067 0.000 2.908 106 T HA 0.328 4.678 4.350 0.000 0.000 0.301 106 T C 0.776 175.501 174.700 0.042 0.000 1.019 106 T CA 0.555 62.681 62.100 0.044 0.000 1.152 106 T CB 0.711 69.601 68.868 0.037 0.000 0.966 106 T HN 0.402 nan 8.240 nan 0.000 0.540 107 K N 2.828 123.240 120.400 0.020 0.000 2.218 107 K HA 0.401 4.721 4.320 0.000 0.000 0.276 107 K C -0.097 176.514 176.600 0.018 0.000 1.022 107 K CA -0.379 55.909 56.287 0.002 0.000 0.946 107 K CB 0.886 33.375 32.500 -0.020 0.000 1.000 107 K HN 0.493 nan 8.250 nan 0.000 0.468 108 I N 1.817 122.395 120.570 0.014 0.000 2.392 108 I HA 0.151 4.321 4.170 0.000 0.000 0.295 108 I C 0.184 176.351 176.117 0.085 0.000 0.985 108 I CA 0.038 61.371 61.300 0.055 0.000 1.221 108 I CB 1.630 39.671 38.000 0.068 0.000 1.366 108 I HN 0.741 nan 8.210 nan 0.000 0.467 109 S N 0.000 115.791 115.700 0.152 0.000 2.498 109 S HA 0.000 4.470 4.470 0.000 0.000 0.327 109 S CA 0.000 58.356 58.200 0.260 0.000 1.107 109 S CB 0.000 63.317 63.200 0.194 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517