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 2g4s_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMEPQVTLNV TFKNEIQSFL VSDPENTTWA DIEAMVKVSF DLNTIQIKYL DATA SEQUENCE DEENEEVSIN SQGEYEEALK MAVKQGNQLQ MQVHEG 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 0.000 177.582 177.584 -0.003 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 1 M N 0.552 120.151 119.600 -0.002 0.000 2.531 1 M HA 0.405 4.885 4.480 0.000 0.000 0.262 1 M C 0.690 176.986 176.300 -0.006 0.000 1.168 1 M CA -0.477 54.821 55.300 -0.005 0.000 0.926 1 M CB 0.679 33.278 32.600 -0.002 0.000 1.445 1 M HN 0.867 nan 8.290 nan 0.000 0.531 2 E N 2.069 122.262 120.200 -0.011 0.000 2.452 2 E HA 0.071 4.421 4.350 0.000 0.000 0.261 2 E C -2.294 174.303 176.600 -0.004 0.000 0.987 2 E CA -1.323 55.068 56.400 -0.014 0.000 0.926 2 E CB 0.533 30.216 29.700 -0.028 0.000 0.934 2 E HN 0.149 nan 8.360 nan 0.000 0.452 3 P HA 0.032 nan 4.420 nan 0.000 0.284 3 P C -0.869 176.438 177.300 0.011 0.000 1.292 3 P CA -0.569 62.535 63.100 0.006 0.000 0.800 3 P CB 0.454 32.157 31.700 0.006 0.000 1.188 4 Q N -0.512 119.299 119.800 0.018 0.000 2.431 4 Q HA 0.001 4.341 4.340 0.000 0.000 0.349 4 Q C -0.638 175.381 176.000 0.031 0.000 1.119 4 Q CA 0.843 56.663 55.803 0.028 0.000 1.065 4 Q CB 0.185 28.940 28.738 0.029 0.000 1.149 4 Q HN 0.211 nan 8.270 nan 0.000 0.403 5 V N 3.729 123.671 119.914 0.046 0.000 2.628 5 V HA 0.384 4.504 4.120 0.000 0.000 0.306 5 V C -0.665 175.477 176.094 0.080 0.000 1.045 5 V CA -0.342 61.990 62.300 0.054 0.000 0.905 5 V CB 2.424 34.276 31.823 0.050 0.000 0.997 5 V HN 0.830 nan 8.190 nan 0.000 0.436 6 T N 8.043 122.644 114.554 0.079 0.000 2.749 6 T HA 0.518 4.868 4.350 0.000 0.000 0.287 6 T C -0.346 174.430 174.700 0.128 0.000 0.970 6 T CA -0.166 61.992 62.100 0.097 0.000 0.980 6 T CB 0.509 69.417 68.868 0.068 0.000 0.924 6 T HN 0.502 nan 8.240 nan 0.000 0.456 7 L N 4.421 125.758 121.223 0.191 0.000 2.262 7 L HA 0.433 4.773 4.340 0.000 0.000 0.288 7 L C 0.180 177.201 176.870 0.252 0.000 1.035 7 L CA -0.868 54.117 54.840 0.241 0.000 0.820 7 L CB 0.365 42.610 42.059 0.310 0.000 1.204 7 L HN 0.487 nan 8.230 nan 0.000 0.424 8 N N 3.716 122.529 118.700 0.188 0.000 2.462 8 N HA 0.273 5.013 4.740 0.000 0.000 0.242 8 N C -0.732 174.897 175.510 0.198 0.000 1.010 8 N CA -0.158 52.982 53.050 0.149 0.000 0.939 8 N CB 2.226 40.774 38.487 0.103 0.000 1.127 8 N HN 0.223 nan 8.380 nan 0.000 0.509 9 V N 2.204 122.274 119.914 0.260 0.000 2.357 9 V HA 0.291 4.411 4.120 0.000 0.000 0.284 9 V C 0.404 176.659 176.094 0.267 0.000 1.018 9 V CA -0.579 61.914 62.300 0.323 0.000 0.841 9 V CB 1.522 33.675 31.823 0.551 0.000 0.991 9 V HN 0.450 nan 8.190 nan 0.000 0.437 10 T N 6.080 120.710 114.554 0.127 0.000 2.767 10 T HA 0.506 4.856 4.350 0.000 0.000 0.288 10 T C -0.767 173.857 174.700 -0.126 0.000 0.963 10 T CA 0.006 62.117 62.100 0.018 0.000 1.019 10 T CB 0.516 69.386 68.868 0.004 0.000 0.923 10 T HN 0.440 nan 8.240 nan 0.000 0.468 11 F N 4.942 124.590 119.950 -0.504 0.000 2.500 11 F HA 0.448 4.975 4.527 0.000 0.000 0.349 11 F C 0.766 176.352 175.800 -0.356 0.000 1.127 11 F CA -1.156 56.462 58.000 -0.637 0.000 0.998 11 F CB 0.112 38.355 39.000 -1.262 0.000 1.237 11 F HN 0.690 nan 8.300 nan 0.000 0.439 12 K N 2.818 122.774 120.400 -0.739 0.000 1.902 12 K HA -0.390 3.930 4.320 0.000 0.000 0.144 12 K C 0.275 176.710 176.600 -0.275 0.000 0.912 12 K CA 2.197 58.159 56.287 -0.541 0.000 0.315 12 K CB -0.925 31.150 32.500 -0.708 0.000 0.723 12 K HN 0.693 nan 8.250 nan 0.000 0.785 13 N N 1.695 120.271 118.700 -0.207 0.000 2.251 13 N HA 0.087 4.827 4.740 0.000 0.000 0.217 13 N C -0.775 174.715 175.510 -0.034 0.000 1.124 13 N CA -0.049 52.944 53.050 -0.095 0.000 0.843 13 N CB 0.641 39.085 38.487 -0.072 0.000 1.024 13 N HN 0.239 nan 8.380 nan 0.000 0.501 14 E N 1.227 121.417 120.200 -0.017 0.000 2.199 14 E HA 0.464 4.814 4.350 0.000 0.000 0.269 14 E C -1.421 175.272 176.600 0.155 0.000 0.899 14 E CA -0.704 55.763 56.400 0.111 0.000 0.772 14 E CB 1.557 31.406 29.700 0.247 0.000 1.155 14 E HN 0.077 nan 8.360 nan 0.000 0.408 15 I N 2.992 123.664 120.570 0.169 0.000 2.533 15 I HA 0.299 4.469 4.170 0.000 0.000 0.290 15 I C -1.392 174.808 176.117 0.138 0.000 1.056 15 I CA -0.326 61.077 61.300 0.173 0.000 1.057 15 I CB 1.496 39.548 38.000 0.085 0.000 1.240 15 I HN 0.549 nan 8.210 nan 0.000 0.423 16 Q N 4.732 124.615 119.800 0.139 0.000 2.356 16 Q HA 0.489 4.830 4.340 0.000 0.000 0.270 16 Q C -1.286 174.522 176.000 -0.321 0.000 1.058 16 Q CA -0.892 54.795 55.803 -0.192 0.000 0.802 16 Q CB 2.512 30.975 28.738 -0.458 0.000 1.303 16 Q HN 0.598 nan 8.270 nan 0.000 0.444 17 S N 2.081 117.556 115.700 -0.374 0.000 2.442 17 S HA 0.527 4.997 4.470 0.000 0.000 0.297 17 S C -0.915 173.441 174.600 -0.407 0.000 1.131 17 S CA -0.515 57.539 58.200 -0.245 0.000 1.092 17 S CB 0.298 63.441 63.200 -0.095 0.000 0.998 17 S HN 0.315 nan 8.310 nan 0.000 0.478 18 F N 2.535 122.509 119.950 0.040 0.000 2.411 18 F HA 0.411 4.938 4.527 0.000 0.000 0.352 18 F C 0.194 176.012 175.800 0.030 0.000 1.123 18 F CA -0.857 57.157 58.000 0.023 0.000 1.044 18 F CB 0.715 39.728 39.000 0.022 0.000 1.135 18 F HN 0.244 nan 8.300 nan 0.000 0.461 19 L N 4.666 125.983 121.223 0.156 0.000 2.319 19 L HA 0.400 4.740 4.340 0.000 0.000 0.280 19 L C -0.504 176.438 176.870 0.121 0.000 1.099 19 L CA -0.651 54.255 54.840 0.109 0.000 0.828 19 L CB 0.922 43.018 42.059 0.062 0.000 1.150 19 L HN 0.326 nan 8.230 nan 0.000 0.442 20 V N 3.069 123.047 119.914 0.108 0.000 2.325 20 V HA 0.118 4.238 4.120 0.000 0.000 0.280 20 V C 0.848 176.983 176.094 0.069 0.000 1.016 20 V CA -0.123 62.233 62.300 0.094 0.000 0.818 20 V CB 1.361 33.254 31.823 0.117 0.000 1.019 20 V HN 0.889 nan 8.190 nan 0.000 0.434 21 S N 2.611 118.342 115.700 0.053 0.000 2.359 21 S HA -0.126 4.344 4.470 0.000 0.000 0.224 21 S C 0.904 175.525 174.600 0.035 0.000 1.035 21 S CA 1.726 59.949 58.200 0.039 0.000 1.018 21 S CB -0.023 63.195 63.200 0.030 0.000 0.876 21 S HN 0.902 nan 8.310 nan 0.000 0.448 22 D N 0.011 120.434 120.400 0.038 0.000 2.405 22 D HA 0.281 4.921 4.640 0.000 0.000 0.264 22 D C -2.135 174.189 176.300 0.040 0.000 1.240 22 D CA -2.202 51.816 54.000 0.030 0.000 0.893 22 D CB 1.120 41.934 40.800 0.024 0.000 1.198 22 D HN -0.027 nan 8.370 nan 0.000 0.514 23 P HA -0.141 nan 4.420 nan 0.000 0.219 23 P C 1.045 178.361 177.300 0.026 0.000 1.146 23 P CA 0.879 64.009 63.100 0.050 0.000 0.808 23 P CB 0.520 32.223 31.700 0.005 0.000 0.779 24 E N -0.853 119.348 120.200 0.001 0.000 2.268 24 E HA -0.123 4.227 4.350 0.000 0.000 0.195 24 E C 1.139 177.756 176.600 0.028 0.000 0.995 24 E CA 0.395 56.793 56.400 -0.004 0.000 0.836 24 E CB -0.401 29.293 29.700 -0.010 0.000 0.763 24 E HN 0.125 nan 8.360 nan 0.000 0.491 25 N N 0.748 119.472 118.700 0.040 0.000 2.327 25 N HA -0.021 4.719 4.740 0.000 0.000 0.231 25 N C -1.017 174.535 175.510 0.071 0.000 1.130 25 N CA 0.068 53.146 53.050 0.046 0.000 0.845 25 N CB 0.398 38.904 38.487 0.032 0.000 1.073 25 N HN 0.037 nan 8.380 nan 0.000 0.496 26 T N -3.286 111.341 114.554 0.122 0.000 2.916 26 T HA 0.624 4.974 4.350 0.000 0.000 0.292 26 T C 0.056 174.903 174.700 0.245 0.000 1.055 26 T CA -0.778 61.417 62.100 0.159 0.000 1.009 26 T CB 1.697 70.679 68.868 0.190 0.000 1.118 26 T HN 0.073 nan 8.240 nan 0.000 0.497 27 T N -0.917 113.725 114.554 0.147 0.000 2.940 27 T HA 0.336 4.686 4.350 0.000 0.000 0.288 27 T C 0.779 175.462 174.700 -0.027 0.000 1.033 27 T CA -1.080 61.107 62.100 0.146 0.000 1.033 27 T CB 1.545 70.453 68.868 0.066 0.000 1.079 27 T HN 0.888 nan 8.240 nan 0.000 0.496 28 W N 1.354 122.500 121.300 -0.256 0.000 2.342 28 W HA -0.131 4.528 4.660 -0.000 0.000 0.297 28 W C 2.010 178.350 176.519 -0.298 0.000 1.213 28 W CA 1.240 58.293 57.345 -0.487 0.000 1.251 28 W CB -0.439 28.881 29.460 -0.234 0.000 1.136 28 W HN 0.911 nan 8.180 nan 0.000 0.526 29 A N 0.584 123.255 122.820 -0.248 0.000 1.978 29 A HA -0.246 4.074 4.320 0.000 0.000 0.220 29 A C 1.645 179.026 177.584 -0.339 0.000 1.170 29 A CA 2.078 53.929 52.037 -0.310 0.000 0.636 29 A CB -0.926 17.995 19.000 -0.131 0.000 0.810 29 A HN 0.267 nan 8.150 nan 0.000 0.448 30 D N 0.026 120.262 120.400 -0.274 0.000 2.103 30 D HA -0.094 4.546 4.640 0.000 0.000 0.199 30 D C 1.968 178.060 176.300 -0.347 0.000 0.978 30 D CA 0.971 54.827 54.000 -0.240 0.000 0.829 30 D CB -0.244 40.466 40.800 -0.150 0.000 0.981 30 D HN 0.326 nan 8.370 nan 0.000 0.464 31 I N 1.694 121.987 120.570 -0.462 0.000 2.142 31 I HA -0.194 3.976 4.170 0.000 0.000 0.240 31 I C 2.276 177.978 176.117 -0.691 0.000 1.078 31 I CA 1.121 62.082 61.300 -0.565 0.000 1.343 31 I CB -1.170 36.465 38.000 -0.609 0.000 1.046 31 I HN 0.083 nan 8.210 nan 0.000 0.405 32 E N 0.786 120.411 120.200 -0.957 0.000 2.118 32 E HA -0.216 4.134 4.350 0.000 0.000 0.195 32 E C 2.287 178.611 176.600 -0.459 0.000 0.992 32 E CA 1.510 57.443 56.400 -0.779 0.000 0.804 32 E CB -0.053 29.138 29.700 -0.849 0.000 0.741 32 E HN 0.508 nan 8.360 nan 0.000 0.458 33 A N 1.271 123.853 122.820 -0.396 0.000 1.898 33 A HA -0.186 4.134 4.320 0.000 0.000 0.216 33 A C 2.125 179.553 177.584 -0.259 0.000 1.181 33 A CA 1.474 53.348 52.037 -0.271 0.000 0.620 33 A CB -0.480 18.388 19.000 -0.221 0.000 0.819 33 A HN 0.273 nan 8.150 nan 0.000 0.442 34 M N -0.334 119.071 119.600 -0.324 0.000 2.117 34 M HA -0.120 4.360 4.480 0.000 0.000 0.262 34 M C 1.845 177.923 176.300 -0.370 0.000 1.065 34 M CA 1.956 57.044 55.300 -0.352 0.000 1.114 34 M CB -0.218 32.092 32.600 -0.484 0.000 1.361 34 M HN 0.161 nan 8.290 nan 0.000 0.408 35 V N 0.880 120.559 119.914 -0.393 0.000 2.343 35 V HA -0.284 3.836 4.120 0.000 0.000 0.247 35 V C 2.247 178.308 176.094 -0.056 0.000 1.051 35 V CA 2.011 64.207 62.300 -0.174 0.000 1.036 35 V CB -0.730 31.021 31.823 -0.119 0.000 0.654 35 V HN 0.508 nan 8.190 nan 0.000 0.451 36 K N -0.479 119.842 120.400 -0.132 0.000 2.097 36 K HA -0.090 4.230 4.320 0.000 0.000 0.205 36 K C 2.019 178.567 176.600 -0.086 0.000 1.050 36 K CA 1.177 57.404 56.287 -0.100 0.000 0.938 36 K CB -0.268 32.158 32.500 -0.124 0.000 0.718 36 K HN 0.319 nan 8.250 nan 0.000 0.442 37 V N 0.981 120.827 119.914 -0.113 0.000 2.515 37 V HA -0.211 3.909 4.120 0.000 0.000 0.250 37 V C 1.982 178.010 176.094 -0.109 0.000 1.058 37 V CA 1.773 64.013 62.300 -0.099 0.000 1.064 37 V CB -0.186 31.575 31.823 -0.103 0.000 0.675 37 V HN 0.250 nan 8.190 nan 0.000 0.461 38 S N -0.350 115.252 115.700 -0.163 0.000 2.371 38 S HA -0.013 4.457 4.470 0.000 0.000 0.224 38 S C 1.513 175.884 174.600 -0.382 0.000 1.029 38 S CA 1.413 59.434 58.200 -0.300 0.000 0.978 38 S CB -0.286 62.667 63.200 -0.411 0.000 0.833 38 S HN 0.611 nan 8.310 nan 0.000 0.466 39 F N 0.999 120.921 119.950 -0.047 0.000 2.695 39 F HA 0.270 4.797 4.527 0.000 0.000 0.303 39 F C 0.414 176.133 175.800 -0.135 0.000 1.091 39 F CA -0.256 57.684 58.000 -0.100 0.000 1.300 39 F CB 0.180 39.008 39.000 -0.286 0.000 1.071 39 F HN 0.004 nan 8.300 nan 0.000 0.578 40 D N 1.880 122.293 120.400 0.023 0.000 2.718 40 D HA -0.190 4.450 4.640 0.000 0.000 0.242 40 D C -0.837 175.441 176.300 -0.037 0.000 1.123 40 D CA 0.522 54.520 54.000 -0.004 0.000 0.690 40 D CB -1.073 39.743 40.800 0.027 0.000 1.059 40 D HN 0.208 nan 8.370 nan 0.000 0.429 41 L N 0.138 121.313 121.223 -0.079 0.000 2.319 41 L HA 0.537 4.877 4.340 0.000 0.000 0.267 41 L C 1.530 178.355 176.870 -0.076 0.000 1.011 41 L CA -1.047 53.726 54.840 -0.112 0.000 0.818 41 L CB 1.648 43.572 42.059 -0.226 0.000 1.316 41 L HN -0.033 nan 8.230 nan 0.000 0.432 42 N N -0.551 118.115 118.700 -0.056 0.000 2.724 42 N HA 0.109 4.849 4.740 0.000 0.000 0.226 42 N C -0.317 175.169 175.510 -0.040 0.000 1.030 42 N CA 0.488 53.513 53.050 -0.042 0.000 1.038 42 N CB 0.899 39.372 38.487 -0.023 0.000 1.475 42 N HN 0.580 nan 8.380 nan 0.000 0.472 43 T N 2.844 117.384 114.554 -0.024 0.000 2.758 43 T HA 0.539 4.889 4.350 0.000 0.000 0.285 43 T C 0.214 174.911 174.700 -0.005 0.000 0.981 43 T CA -0.478 61.617 62.100 -0.009 0.000 0.965 43 T CB 1.210 70.084 68.868 0.010 0.000 0.927 43 T HN 0.201 nan 8.240 nan 0.000 0.448 44 I N 0.357 120.925 120.570 -0.003 0.000 3.108 44 I HA 0.907 5.078 4.170 0.000 0.000 0.312 44 I C -1.135 175.026 176.117 0.074 0.000 1.095 44 I CA -1.438 59.872 61.300 0.017 0.000 1.000 44 I CB 2.370 40.352 38.000 -0.030 0.000 1.229 44 I HN 0.328 nan 8.210 nan 0.000 0.454 45 Q N 3.026 122.895 119.800 0.115 0.000 2.285 45 Q HA 0.644 4.984 4.340 0.000 0.000 0.269 45 Q C -1.917 174.201 176.000 0.197 0.000 1.030 45 Q CA -0.307 55.591 55.803 0.158 0.000 0.788 45 Q CB 1.796 30.617 28.738 0.137 0.000 1.266 45 Q HN 0.759 nan 8.270 nan 0.000 0.438 46 I N 2.933 123.655 120.570 0.255 0.000 2.493 46 I HA 0.548 4.718 4.170 0.000 0.000 0.298 46 I C -0.078 176.196 176.117 0.262 0.000 0.998 46 I CA -0.811 60.661 61.300 0.287 0.000 1.137 46 I CB 1.919 40.173 38.000 0.423 0.000 1.310 46 I HN 0.412 nan 8.210 nan 0.000 0.445 47 K N 4.773 125.319 120.400 0.243 0.000 2.443 47 K HA 0.613 4.933 4.320 0.000 0.000 0.251 47 K C -1.649 175.108 176.600 0.262 0.000 0.972 47 K CA -0.867 55.540 56.287 0.200 0.000 0.833 47 K CB 2.965 35.541 32.500 0.126 0.000 1.317 47 K HN 0.553 nan 8.250 nan 0.000 0.441 48 Y N -1.018 119.323 120.300 0.068 0.000 2.562 48 Y HA 0.541 5.092 4.550 0.000 0.000 0.345 48 Y C -1.465 174.462 175.900 0.046 0.000 1.045 48 Y CA -1.532 56.608 58.100 0.067 0.000 1.028 48 Y CB 0.819 39.320 38.460 0.067 0.000 1.297 48 Y HN 0.342 nan 8.280 nan 0.000 0.463 49 L N 5.062 126.341 121.223 0.093 0.000 2.369 49 L HA 0.270 4.610 4.340 0.000 0.000 0.279 49 L C -0.384 176.500 176.870 0.023 0.000 1.108 49 L CA 0.087 54.928 54.840 0.001 0.000 0.852 49 L CB -0.437 41.663 42.059 0.067 0.000 1.169 49 L HN 0.912 nan 8.230 nan 0.000 0.452 50 D N 2.147 122.463 120.400 -0.139 0.000 2.529 50 D HA 0.105 4.745 4.640 0.000 0.000 0.273 50 D C 0.553 176.861 176.300 0.013 0.000 1.197 50 D CA -0.336 53.641 54.000 -0.039 0.000 1.070 50 D CB 0.403 41.103 40.800 -0.167 0.000 1.134 50 D HN 0.541 nan 8.370 nan 0.000 0.590 51 E N -0.927 119.292 120.200 0.032 0.000 2.268 51 E HA -0.134 4.216 4.350 0.000 0.000 0.195 51 E C 1.033 177.635 176.600 0.004 0.000 0.995 51 E CA 0.806 57.221 56.400 0.024 0.000 0.836 51 E CB 0.016 29.732 29.700 0.027 0.000 0.763 51 E HN 0.493 nan 8.360 nan 0.000 0.491 52 E N 0.601 120.793 120.200 -0.013 0.000 2.494 52 E HA -0.009 4.341 4.350 0.000 0.000 0.193 52 E C -0.362 176.223 176.600 -0.026 0.000 1.074 52 E CA -0.163 56.224 56.400 -0.021 0.000 0.867 52 E CB 0.111 29.793 29.700 -0.030 0.000 0.924 52 E HN 0.183 nan 8.360 nan 0.000 0.502 53 N N 1.439 120.125 118.700 -0.023 0.000 2.735 53 N HA -0.210 4.530 4.740 0.000 0.000 0.248 53 N C -0.603 174.884 175.510 -0.037 0.000 1.083 53 N CA 0.990 54.028 53.050 -0.020 0.000 0.703 53 N CB -1.140 37.343 38.487 -0.007 0.000 1.005 53 N HN 0.277 nan 8.380 nan 0.000 0.550 54 E N 0.638 120.797 120.200 -0.070 0.000 2.199 54 E HA 0.292 4.642 4.350 0.000 0.000 0.269 54 E C -0.554 175.964 176.600 -0.137 0.000 0.899 54 E CA -0.539 55.809 56.400 -0.086 0.000 0.772 54 E CB 0.889 30.536 29.700 -0.088 0.000 1.155 54 E HN -0.026 nan 8.360 nan 0.000 0.408 55 E N 2.221 122.358 120.200 -0.105 0.000 2.223 55 E HA 0.226 4.576 4.350 0.000 0.000 0.282 55 E C -0.563 175.942 176.600 -0.158 0.000 1.046 55 E CA -0.259 56.070 56.400 -0.118 0.000 0.857 55 E CB 0.841 30.520 29.700 -0.035 0.000 1.055 55 E HN 0.331 nan 8.360 nan 0.000 0.409 56 V N -0.043 119.703 119.914 -0.281 0.000 2.735 56 V HA 0.482 4.602 4.120 0.000 0.000 0.310 56 V C 0.306 176.332 176.094 -0.113 0.000 1.061 56 V CA -1.093 61.061 62.300 -0.244 0.000 0.913 56 V CB 2.058 33.667 31.823 -0.357 0.000 1.005 56 V HN 0.405 nan 8.190 nan 0.000 0.428 57 S N 3.762 119.447 115.700 -0.024 0.000 2.549 57 S HA 0.561 5.031 4.470 0.000 0.000 0.283 57 S C -0.077 174.552 174.600 0.047 0.000 1.320 57 S CA -0.158 58.067 58.200 0.041 0.000 1.058 57 S CB 0.072 63.291 63.200 0.031 0.000 0.882 57 S HN 0.626 nan 8.310 nan 0.000 0.498 58 I N 3.875 124.456 120.570 0.019 0.000 2.355 58 I HA 0.340 4.510 4.170 0.000 0.000 0.288 58 I C 0.344 176.333 176.117 -0.213 0.000 0.999 58 I CA -0.357 60.780 61.300 -0.271 0.000 1.163 58 I CB 1.041 38.603 38.000 -0.730 0.000 1.316 58 I HN 0.607 nan 8.210 nan 0.000 0.454 59 N N 3.854 122.436 118.700 -0.197 0.000 2.143 59 N HA 0.092 4.832 4.740 0.000 0.000 0.222 59 N C -0.207 175.315 175.510 0.021 0.000 1.264 59 N CA 0.054 53.123 53.050 0.032 0.000 0.897 59 N CB 1.278 39.794 38.487 0.048 0.000 1.092 59 N HN 0.700 nan 8.380 nan 0.000 0.516 60 S N -0.965 114.591 115.700 -0.240 0.000 2.588 60 S HA 0.213 4.683 4.470 0.000 0.000 0.269 60 S C 0.577 175.106 174.600 -0.119 0.000 1.157 60 S CA -0.494 57.674 58.200 -0.055 0.000 0.824 60 S CB 2.555 65.742 63.200 -0.021 0.000 1.126 60 S HN -0.147 nan 8.310 nan 0.000 0.464 61 Q N 1.464 121.321 119.800 0.094 0.000 2.061 61 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 61 Q C 2.014 178.067 176.000 0.089 0.000 0.984 61 Q CA 2.950 58.857 55.803 0.173 0.000 0.846 61 Q CB -1.330 27.502 28.738 0.157 0.000 0.902 61 Q HN 0.995 nan 8.270 nan 0.000 0.421 62 G N 0.115 108.929 108.800 0.022 0.000 2.491 62 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 62 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 62 G C 1.248 176.116 174.900 -0.054 0.000 1.180 62 G CA 0.999 46.091 45.100 -0.013 0.000 0.774 62 G HN 0.533 nan 8.290 nan 0.000 0.562 63 E N -0.766 119.377 120.200 -0.095 0.000 2.077 63 E HA -0.165 4.185 4.350 0.000 0.000 0.193 63 E C 2.120 178.614 176.600 -0.176 0.000 0.989 63 E CA 1.001 57.326 56.400 -0.125 0.000 0.800 63 E CB -0.271 29.332 29.700 -0.162 0.000 0.746 63 E HN 0.537 nan 8.360 nan 0.000 0.452 64 Y N 2.162 122.218 120.300 -0.406 0.000 2.128 64 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 64 Y C 1.803 177.588 175.900 -0.192 0.000 1.154 64 Y CA 1.820 59.700 58.100 -0.366 0.000 1.149 64 Y CB -0.143 38.175 38.460 -0.236 0.000 0.976 64 Y HN -0.004 nan 8.280 nan 0.000 0.505 65 E N -0.409 119.629 120.200 -0.269 0.000 2.153 65 E HA -0.188 4.162 4.350 0.000 0.000 0.194 65 E C 1.999 178.457 176.600 -0.238 0.000 0.988 65 E CA 1.107 57.321 56.400 -0.312 0.000 0.811 65 E CB -0.071 29.541 29.700 -0.147 0.000 0.746 65 E HN 0.548 nan 8.360 nan 0.000 0.466 66 E N 0.723 120.824 120.200 -0.165 0.000 2.072 66 E HA -0.145 4.205 4.350 0.000 0.000 0.191 66 E C 2.114 178.629 176.600 -0.142 0.000 0.985 66 E CA 0.929 57.265 56.400 -0.108 0.000 0.801 66 E CB -0.242 29.434 29.700 -0.039 0.000 0.750 66 E HN 0.229 nan 8.360 nan 0.000 0.452 67 A N 1.351 124.006 122.820 -0.276 0.000 1.908 67 A HA -0.159 4.161 4.320 0.000 0.000 0.218 67 A C 2.383 179.755 177.584 -0.355 0.000 1.181 67 A CA 1.199 52.921 52.037 -0.525 0.000 0.627 67 A CB -0.721 17.700 19.000 -0.966 0.000 0.818 67 A HN 0.180 nan 8.150 nan 0.000 0.445 68 L N -1.003 120.008 121.223 -0.354 0.000 2.093 68 L HA -0.170 4.171 4.340 0.000 0.000 0.208 68 L C 2.527 179.300 176.870 -0.162 0.000 1.085 68 L CA 1.499 56.176 54.840 -0.271 0.000 0.755 68 L CB -0.441 41.396 42.059 -0.370 0.000 0.904 68 L HN 0.343 nan 8.230 nan 0.000 0.435 69 K N -0.288 120.027 120.400 -0.143 0.000 2.074 69 K HA -0.241 4.080 4.320 0.000 0.000 0.209 69 K C 2.157 178.727 176.600 -0.050 0.000 1.048 69 K CA 1.603 57.841 56.287 -0.081 0.000 0.926 69 K CB -0.167 32.294 32.500 -0.065 0.000 0.713 69 K HN 0.265 nan 8.250 nan 0.000 0.444 70 M N 0.248 119.822 119.600 -0.044 0.000 2.200 70 M HA -0.097 4.383 4.480 0.000 0.000 0.265 70 M C 2.125 178.424 176.300 -0.002 0.000 1.066 70 M CA 1.358 56.658 55.300 0.000 0.000 1.127 70 M CB -0.130 32.504 32.600 0.057 0.000 1.379 70 M HN 0.180 nan 8.290 nan 0.000 0.420 71 A N -0.294 122.505 122.820 -0.035 0.000 1.972 71 A HA -0.113 4.207 4.320 0.000 0.000 0.219 71 A C 2.011 179.590 177.584 -0.009 0.000 1.169 71 A CA 1.636 53.662 52.037 -0.018 0.000 0.635 71 A CB -0.997 17.980 19.000 -0.037 0.000 0.810 71 A HN 0.405 nan 8.150 nan 0.000 0.446 72 V N 0.122 120.023 119.914 -0.022 0.000 2.490 72 V HA -0.247 3.874 4.120 0.000 0.000 0.250 72 V C 2.332 178.424 176.094 -0.004 0.000 1.061 72 V CA 2.244 64.535 62.300 -0.014 0.000 1.064 72 V CB -0.582 31.227 31.823 -0.024 0.000 0.670 72 V HN 0.558 nan 8.190 nan 0.000 0.461 73 K N -0.190 120.210 120.400 -0.001 0.000 2.217 73 K HA -0.033 4.287 4.320 0.000 0.000 0.202 73 K C 1.112 177.720 176.600 0.013 0.000 1.051 73 K CA 0.739 57.030 56.287 0.006 0.000 0.952 73 K CB -0.010 32.496 32.500 0.009 0.000 0.736 73 K HN 0.514 nan 8.250 nan 0.000 0.453 74 Q N 0.241 120.051 119.800 0.018 0.000 2.404 74 Q HA 0.163 4.503 4.340 0.000 0.000 0.368 74 Q C -0.137 175.878 176.000 0.025 0.000 0.939 74 Q CA -0.193 55.626 55.803 0.026 0.000 1.099 74 Q CB 1.111 29.873 28.738 0.039 0.000 1.284 74 Q HN 0.415 nan 8.270 nan 0.000 0.421 75 G N 2.277 111.088 108.800 0.018 0.000 2.249 75 G HA2 -0.316 3.645 3.960 0.000 0.000 0.273 75 G HA3 -0.316 3.645 3.960 0.000 0.000 0.273 75 G C 0.092 175.004 174.900 0.021 0.000 1.036 75 G CA 0.204 45.315 45.100 0.018 0.000 0.824 75 G HN 0.641 nan 8.290 nan 0.000 0.504 76 N N -1.098 117.612 118.700 0.017 0.000 2.740 76 N HA -0.174 4.566 4.740 0.000 0.000 0.248 76 N C 0.360 175.888 175.510 0.030 0.000 1.062 76 N CA 2.091 55.151 53.050 0.018 0.000 0.704 76 N CB -1.113 37.384 38.487 0.016 0.000 0.968 76 N HN 1.368 nan 8.380 nan 0.000 0.547 77 Q N -1.311 118.511 119.800 0.036 0.000 2.482 77 Q HA 0.740 5.080 4.340 0.000 0.000 0.286 77 Q C -1.503 174.534 176.000 0.061 0.000 1.007 77 Q CA -0.952 54.883 55.803 0.054 0.000 0.801 77 Q CB 1.862 30.634 28.738 0.055 0.000 1.455 77 Q HN 0.182 nan 8.270 nan 0.000 0.398 78 L N 1.485 122.759 121.223 0.084 0.000 2.408 78 L HA 0.424 4.765 4.340 0.000 0.000 0.268 78 L C -1.006 175.947 176.870 0.139 0.000 0.986 78 L CA -0.935 53.968 54.840 0.105 0.000 0.820 78 L CB 2.540 44.642 42.059 0.072 0.000 1.303 78 L HN 0.615 nan 8.230 nan 0.000 0.411 79 Q N 4.570 124.465 119.800 0.159 0.000 2.314 79 Q HA 0.576 4.916 4.340 0.000 0.000 0.259 79 Q C -0.917 175.204 176.000 0.201 0.000 0.951 79 Q CA 0.015 55.911 55.803 0.156 0.000 0.909 79 Q CB 2.356 31.167 28.738 0.121 0.000 1.236 79 Q HN 0.578 nan 8.270 nan 0.000 0.444 80 M N 1.803 121.523 119.600 0.200 0.000 2.530 80 M HA 0.372 4.852 4.480 0.000 0.000 0.307 80 M C -0.665 175.742 176.300 0.178 0.000 1.161 80 M CA -0.833 54.603 55.300 0.227 0.000 0.903 80 M CB 2.638 35.394 32.600 0.259 0.000 1.711 80 M HN 0.400 nan 8.290 nan 0.000 0.451 81 Q N 1.762 121.664 119.800 0.169 0.000 2.340 81 Q HA 0.667 5.007 4.340 0.000 0.000 0.268 81 Q C -1.920 174.147 176.000 0.112 0.000 1.031 81 Q CA -0.601 55.268 55.803 0.110 0.000 0.804 81 Q CB 2.064 30.879 28.738 0.128 0.000 1.286 81 Q HN 0.584 nan 8.270 nan 0.000 0.448 82 V N 4.106 124.024 119.914 0.007 0.000 2.513 82 V HA 0.549 4.669 4.120 0.000 0.000 0.299 82 V C -0.448 175.610 176.094 -0.060 0.000 1.035 82 V CA -0.738 61.572 62.300 0.017 0.000 0.889 82 V CB 1.518 33.288 31.823 -0.088 0.000 0.988 82 V HN 0.792 nan 8.190 nan 0.000 0.440 83 H N 2.398 121.550 119.070 0.135 0.000 2.690 83 H HA 0.446 5.002 4.556 0.000 0.000 0.368 83 H C -0.636 174.760 175.328 0.112 0.000 1.150 83 H CA -0.634 55.514 56.048 0.167 0.000 1.174 83 H CB 2.577 32.401 29.762 0.103 0.000 1.684 83 H HN 0.835 nan 8.280 nan 0.000 0.538 84 E N 0.876 121.227 120.200 0.252 0.000 2.283 84 E HA 0.548 4.898 4.350 0.000 0.000 0.271 84 E C 0.379 177.050 176.600 0.119 0.000 1.031 84 E CA -0.877 55.598 56.400 0.125 0.000 0.868 84 E CB 1.636 31.393 29.700 0.094 0.000 1.094 84 E HN 0.835 nan 8.360 nan 0.000 0.401 85 G N 0.000 108.844 108.800 0.073 0.000 5.446 85 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 85 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 85 G CA 0.000 45.135 45.100 0.059 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925