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 2gbk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTQ VRELVGGKTI TLEVEPSDTI ENVKAKIQDK EGIPPDQQRL DATA SEQUENCE IFAGKQLEDG RTLSDYNIQK ESTLHLVLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 Q N 4.191 123.888 119.800 -0.172 0.000 2.322 2 Q HA 0.673 5.012 4.340 -0.001 0.000 0.265 2 Q C -1.232 174.523 176.000 -0.407 0.000 0.985 2 Q CA -0.697 54.952 55.803 -0.256 0.000 0.849 2 Q CB 2.313 30.897 28.738 -0.257 0.000 1.274 2 Q HN 0.518 nan 8.270 nan 0.000 0.449 3 I N 2.399 122.727 120.570 -0.404 0.000 2.646 3 I HA 0.431 4.601 4.170 -0.001 0.000 0.299 3 I C -0.635 175.218 176.117 -0.439 0.000 1.036 3 I CA -0.731 60.311 61.300 -0.429 0.000 1.074 3 I CB 1.402 39.262 38.000 -0.234 0.000 1.258 3 I HN 0.494 nan 8.210 nan 0.000 0.430 4 F N 3.537 123.453 119.950 -0.056 0.000 2.422 4 F HA 0.568 5.095 4.527 0.000 0.000 0.333 4 F C 0.289 176.044 175.800 -0.076 0.000 1.095 4 F CA -0.957 57.010 58.000 -0.055 0.000 1.038 4 F CB 1.522 40.492 39.000 -0.050 0.000 1.156 4 F HN -0.068 nan 8.300 nan 0.000 0.483 5 V N 3.244 123.238 119.914 0.133 0.000 2.443 5 V HA 0.462 4.581 4.120 -0.001 0.000 0.293 5 V C -0.426 175.681 176.094 0.021 0.000 1.021 5 V CA -1.087 61.234 62.300 0.035 0.000 0.848 5 V CB 1.633 33.470 31.823 0.022 0.000 0.998 5 V HN 0.683 nan 8.190 nan 0.000 0.424 6 K N 1.744 122.125 120.400 -0.030 0.000 2.350 6 K HA 0.741 5.061 4.320 -0.001 0.000 0.241 6 K C 0.124 176.780 176.600 0.094 0.000 0.994 6 K CA -0.770 55.523 56.287 0.010 0.000 0.839 6 K CB 2.321 34.810 32.500 -0.018 0.000 1.244 6 K HN 0.788 nan 8.250 nan 0.000 0.443 7 T N -1.521 113.099 114.554 0.110 0.000 2.788 7 T HA 0.371 4.721 4.350 -0.001 0.000 0.280 7 T C 0.619 175.433 174.700 0.190 0.000 0.984 7 T CA -0.863 61.314 62.100 0.128 0.000 0.972 7 T CB 0.320 69.228 68.868 0.067 0.000 1.039 7 T HN 0.292 nan 8.240 nan 0.000 0.530 8 L N 1.072 122.354 121.223 0.099 0.000 2.482 8 L HA 0.121 4.461 4.340 -0.001 0.000 0.273 8 L C 2.063 178.940 176.870 0.011 0.000 1.228 8 L CA -0.447 54.392 54.840 -0.002 0.000 0.827 8 L CB 0.032 42.057 42.059 -0.056 0.000 1.099 8 L HN 0.886 nan 8.230 nan 0.000 0.494 9 T N -0.532 114.007 114.554 -0.026 0.000 2.746 9 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 9 T C 1.702 176.397 174.700 -0.007 0.000 1.039 9 T CA 1.734 63.833 62.100 -0.002 0.000 1.142 9 T CB -0.172 68.687 68.868 -0.015 0.000 0.866 9 T HN 0.758 nan 8.240 nan 0.000 0.444 10 Q N 0.965 120.752 119.800 -0.020 0.000 2.167 10 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 10 Q C 2.184 178.180 176.000 -0.007 0.000 0.970 10 Q CA 1.216 57.010 55.803 -0.015 0.000 0.855 10 Q CB -0.651 28.074 28.738 -0.021 0.000 0.911 10 Q HN 0.377 nan 8.270 nan 0.000 0.438 11 V N 1.138 121.050 119.914 -0.003 0.000 2.323 11 V HA -0.190 3.930 4.120 -0.001 0.000 0.244 11 V C 2.493 178.592 176.094 0.009 0.000 1.041 11 V CA 1.974 64.277 62.300 0.005 0.000 1.025 11 V CB -0.592 31.238 31.823 0.011 0.000 0.656 11 V HN 0.278 nan 8.190 nan 0.000 0.451 12 R N 0.251 120.760 120.500 0.014 0.000 2.115 12 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 12 R C 2.200 178.504 176.300 0.007 0.000 1.111 12 R CA 1.202 57.311 56.100 0.015 0.000 0.976 12 R CB -0.343 29.971 30.300 0.024 0.000 0.870 12 R HN 0.473 nan 8.270 nan 0.000 0.445 13 E N -0.036 120.166 120.200 0.004 0.000 2.106 13 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 13 E C 1.799 178.399 176.600 -0.000 0.000 0.984 13 E CA 0.890 57.291 56.400 0.001 0.000 0.806 13 E CB -0.170 29.528 29.700 -0.002 0.000 0.750 13 E HN 0.225 nan 8.360 nan 0.000 0.458 14 L N 0.480 121.704 121.223 0.000 0.000 2.023 14 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 14 L C 2.155 179.026 176.870 0.001 0.000 1.073 14 L CA 1.481 56.321 54.840 -0.000 0.000 0.745 14 L CB -0.079 41.980 42.059 -0.000 0.000 0.900 14 L HN 0.058 nan 8.230 nan 0.000 0.435 15 V N -3.413 116.502 119.914 0.003 0.000 3.477 15 V HA 0.649 4.768 4.120 -0.001 0.000 0.297 15 V C 0.954 177.051 176.094 0.004 0.000 1.433 15 V CA 0.085 62.387 62.300 0.004 0.000 1.052 15 V CB -0.752 31.074 31.823 0.005 0.000 0.895 15 V HN 0.628 nan 8.190 nan 0.000 0.438 16 G N 0.256 109.058 108.800 0.004 0.000 2.598 16 G HA2 0.339 4.299 3.960 -0.001 0.000 0.244 16 G HA3 0.339 4.299 3.960 -0.001 0.000 0.244 16 G C 0.555 175.460 174.900 0.007 0.000 1.302 16 G CA -0.004 45.098 45.100 0.004 0.000 0.903 16 G HN 2.575 nan 8.290 nan 0.000 0.575 17 G N -2.069 106.734 108.800 0.005 0.000 2.381 17 G HA2 0.495 4.455 3.960 -0.001 0.000 0.672 17 G HA3 0.495 4.455 3.960 -0.001 0.000 0.672 17 G C -0.796 174.106 174.900 0.004 0.000 1.324 17 G CA 0.328 45.432 45.100 0.007 0.000 0.975 17 G HN 1.062 nan 8.290 nan 0.000 0.593 18 K N -0.386 120.017 120.400 0.005 0.000 2.281 18 K HA 0.708 5.027 4.320 -0.001 0.000 0.242 18 K C -0.259 176.344 176.600 0.004 0.000 0.971 18 K CA -0.769 55.518 56.287 -0.000 0.000 0.834 18 K CB 1.942 34.443 32.500 0.002 0.000 1.181 18 K HN 0.501 nan 8.250 nan 0.000 0.435 19 T N 2.066 116.615 114.554 -0.009 0.000 2.832 19 T HA 0.295 4.644 4.350 -0.001 0.000 0.296 19 T C 0.440 175.165 174.700 0.042 0.000 0.968 19 T CA -0.322 61.778 62.100 0.000 0.000 1.107 19 T CB 0.183 69.012 68.868 -0.066 0.000 0.916 19 T HN 0.283 nan 8.240 nan 0.000 0.517 20 I N 2.171 122.783 120.570 0.069 0.000 2.440 20 I HA 0.298 4.468 4.170 -0.001 0.000 0.294 20 I C 0.859 177.062 176.117 0.143 0.000 0.995 20 I CA -0.531 60.816 61.300 0.079 0.000 1.306 20 I CB 1.452 39.482 38.000 0.049 0.000 1.407 20 I HN 0.460 nan 8.210 nan 0.000 0.501 21 T N 7.212 121.841 114.554 0.125 0.000 2.771 21 T HA 0.593 4.943 4.350 -0.001 0.000 0.281 21 T C -0.694 174.013 174.700 0.011 0.000 0.982 21 T CA -0.482 61.682 62.100 0.108 0.000 0.978 21 T CB 0.253 69.204 68.868 0.138 0.000 0.930 21 T HN 0.332 nan 8.240 nan 0.000 0.447 22 L N 4.587 125.781 121.223 -0.048 0.000 2.322 22 L HA 0.521 4.861 4.340 -0.001 0.000 0.281 22 L C 0.171 176.990 176.870 -0.085 0.000 1.014 22 L CA -1.056 53.751 54.840 -0.056 0.000 0.815 22 L CB 1.730 43.756 42.059 -0.055 0.000 1.247 22 L HN 0.519 nan 8.230 nan 0.000 0.421 23 E N 4.135 124.298 120.200 -0.061 0.000 2.105 23 E HA 0.353 4.702 4.350 -0.001 0.000 0.285 23 E C -0.374 176.190 176.600 -0.059 0.000 1.055 23 E CA -0.055 56.307 56.400 -0.063 0.000 0.843 23 E CB 1.706 31.380 29.700 -0.043 0.000 1.067 23 E HN 0.407 nan 8.360 nan 0.000 0.398 24 V N -0.128 119.742 119.914 -0.072 0.000 3.156 24 V HA 0.635 4.754 4.120 -0.001 0.000 0.310 24 V C -0.379 175.679 176.094 -0.060 0.000 1.234 24 V CA -0.984 61.278 62.300 -0.063 0.000 1.065 24 V CB 2.706 34.483 31.823 -0.075 0.000 1.088 24 V HN 0.328 nan 8.190 nan 0.000 0.451 25 E N 0.233 120.402 120.200 -0.051 0.000 2.369 25 E HA 0.495 4.844 4.350 -0.001 0.000 0.270 25 E C -2.383 174.189 176.600 -0.046 0.000 0.909 25 E CA -1.975 54.397 56.400 -0.046 0.000 0.775 25 E CB 2.127 31.806 29.700 -0.035 0.000 1.270 25 E HN 0.475 nan 8.360 nan 0.000 0.445 26 P HA -0.159 nan 4.420 nan 0.000 0.216 26 P C 1.103 178.382 177.300 -0.034 0.000 1.150 26 P CA 1.570 64.646 63.100 -0.041 0.000 0.843 26 P CB 0.220 31.898 31.700 -0.035 0.000 0.787 27 S N -2.661 113.021 115.700 -0.030 0.000 2.603 27 S HA 0.018 4.488 4.470 -0.001 0.000 0.220 27 S C 0.535 175.122 174.600 -0.021 0.000 0.967 27 S CA -0.135 58.050 58.200 -0.025 0.000 0.920 27 S CB -0.931 62.255 63.200 -0.022 0.000 0.773 27 S HN 0.015 nan 8.310 nan 0.000 0.529 28 D N 3.853 124.239 120.400 -0.023 0.000 2.458 28 D HA 0.229 4.868 4.640 -0.001 0.000 0.243 28 D C 0.750 177.046 176.300 -0.006 0.000 1.146 28 D CA 0.516 54.506 54.000 -0.017 0.000 0.877 28 D CB 1.122 41.908 40.800 -0.024 0.000 1.176 28 D HN 0.480 nan 8.370 nan 0.000 0.461 29 T N -0.551 114.004 114.554 0.000 0.000 2.828 29 T HA 0.144 4.494 4.350 -0.001 0.000 0.290 29 T C 1.687 176.402 174.700 0.025 0.000 1.019 29 T CA -0.853 61.256 62.100 0.015 0.000 1.031 29 T CB 0.731 69.607 68.868 0.013 0.000 1.001 29 T HN 0.120 nan 8.240 nan 0.000 0.531 30 I N 0.457 121.058 120.570 0.051 0.000 2.394 30 I HA -0.083 4.086 4.170 -0.001 0.000 0.251 30 I C 2.571 178.704 176.117 0.026 0.000 1.136 30 I CA 1.339 62.668 61.300 0.049 0.000 1.425 30 I CB -1.380 36.671 38.000 0.085 0.000 1.079 30 I HN 0.910 nan 8.210 nan 0.000 0.425 31 E N 1.031 121.246 120.200 0.026 0.000 2.085 31 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 31 E C 2.015 178.620 176.600 0.008 0.000 0.994 31 E CA 1.301 57.711 56.400 0.016 0.000 0.801 31 E CB -0.016 29.693 29.700 0.016 0.000 0.743 31 E HN 0.355 nan 8.360 nan 0.000 0.453 32 N N 0.367 119.070 118.700 0.006 0.000 2.084 32 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 32 N C 1.901 177.408 175.510 -0.005 0.000 1.030 32 N CA 1.391 54.440 53.050 -0.001 0.000 0.849 32 N CB -0.276 38.208 38.487 -0.005 0.000 1.012 32 N HN 0.039 nan 8.380 nan 0.000 0.423 33 V N 1.341 121.251 119.914 -0.006 0.000 2.332 33 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 33 V C 2.294 178.384 176.094 -0.008 0.000 1.055 33 V CA 1.637 63.929 62.300 -0.013 0.000 1.038 33 V CB -0.432 31.379 31.823 -0.019 0.000 0.651 33 V HN 0.354 nan 8.190 nan 0.000 0.450 34 K N 0.231 120.630 120.400 -0.001 0.000 2.097 34 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 34 K C 2.303 178.904 176.600 0.002 0.000 1.049 34 K CA 1.357 57.646 56.287 0.002 0.000 0.933 34 K CB -0.395 32.108 32.500 0.007 0.000 0.717 34 K HN 0.484 nan 8.250 nan 0.000 0.442 35 A N 1.860 124.681 122.820 0.001 0.000 1.933 35 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 35 A C 1.841 179.424 177.584 -0.002 0.000 1.175 35 A CA 1.437 53.474 52.037 0.000 0.000 0.628 35 A CB -0.232 18.768 19.000 -0.000 0.000 0.814 35 A HN 0.183 nan 8.150 nan 0.000 0.444 36 K N -0.486 119.911 120.400 -0.005 0.000 2.097 36 K HA -0.013 4.307 4.320 -0.001 0.000 0.205 36 K C 1.743 178.341 176.600 -0.004 0.000 1.050 36 K CA 1.374 57.657 56.287 -0.007 0.000 0.938 36 K CB -0.317 32.174 32.500 -0.014 0.000 0.718 36 K HN 0.535 nan 8.250 nan 0.000 0.442 37 I N 1.158 121.727 120.570 -0.002 0.000 2.202 37 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 37 I C 2.814 178.934 176.117 0.005 0.000 1.091 37 I CA 1.217 62.519 61.300 0.003 0.000 1.368 37 I CB -0.253 37.749 38.000 0.004 0.000 1.058 37 I HN 0.265 nan 8.210 nan 0.000 0.410 38 Q N 0.775 120.577 119.800 0.004 0.000 2.135 38 Q HA -0.313 4.027 4.340 -0.001 0.000 0.204 38 Q C 1.753 177.755 176.000 0.004 0.000 0.981 38 Q CA 2.277 58.083 55.803 0.004 0.000 0.856 38 Q CB -0.084 28.657 28.738 0.004 0.000 0.902 38 Q HN 0.413 nan 8.270 nan 0.000 0.425 39 D N -0.278 120.123 120.400 0.002 0.000 2.178 39 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 39 D C 1.520 177.822 176.300 0.003 0.000 0.980 39 D CA 1.171 55.172 54.000 0.001 0.000 0.842 39 D CB 0.229 41.029 40.800 -0.001 0.000 0.948 39 D HN 0.198 nan 8.370 nan 0.000 0.472 40 K N -0.427 119.975 120.400 0.004 0.000 2.099 40 K HA 0.036 4.356 4.320 -0.001 0.000 0.203 40 K C 1.623 178.228 176.600 0.007 0.000 1.047 40 K CA 0.675 56.965 56.287 0.006 0.000 0.963 40 K CB 0.259 32.764 32.500 0.008 0.000 0.759 40 K HN 0.092 nan 8.250 nan 0.000 0.451 41 E N -0.657 119.548 120.200 0.008 0.000 2.431 41 E HA 0.059 4.408 4.350 -0.001 0.000 0.200 41 E C 0.904 177.508 176.600 0.008 0.000 0.995 41 E CA 0.499 56.904 56.400 0.009 0.000 0.915 41 E CB 1.044 30.751 29.700 0.011 0.000 0.930 41 E HN 0.465 nan 8.360 nan 0.000 0.496 42 G N 2.213 111.017 108.800 0.006 0.000 2.143 42 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.248 42 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.248 42 G C 0.270 175.173 174.900 0.006 0.000 0.991 42 G CA 0.276 45.380 45.100 0.006 0.000 0.689 42 G HN 0.235 nan 8.290 nan 0.000 0.522 43 I N 1.684 122.258 120.570 0.007 0.000 2.352 43 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 43 I C -1.873 174.248 176.117 0.007 0.000 1.036 43 I CA -2.333 58.972 61.300 0.008 0.000 1.336 43 I CB 1.214 39.221 38.000 0.010 0.000 1.407 43 I HN -0.147 nan 8.210 nan 0.000 0.497 44 P HA 0.075 nan 4.420 nan 0.000 0.267 44 P C -2.075 175.229 177.300 0.008 0.000 1.209 44 P CA -1.039 62.065 63.100 0.007 0.000 0.763 44 P CB 0.162 31.866 31.700 0.006 0.000 0.816 45 P HA -0.204 nan 4.420 nan 0.000 0.218 45 P C 1.102 178.408 177.300 0.009 0.000 1.148 45 P CA 1.338 64.443 63.100 0.008 0.000 0.822 45 P CB 0.026 31.730 31.700 0.008 0.000 0.784 46 D N -1.038 119.367 120.400 0.009 0.000 2.219 46 D HA -0.159 4.480 4.640 -0.001 0.000 0.205 46 D C 1.592 177.897 176.300 0.009 0.000 0.970 46 D CA 1.136 55.142 54.000 0.009 0.000 0.851 46 D CB -0.217 40.588 40.800 0.008 0.000 0.943 46 D HN 0.004 nan 8.370 nan 0.000 0.488 47 Q N -0.316 119.489 119.800 0.009 0.000 2.360 47 Q HA 0.225 4.564 4.340 -0.001 0.000 0.202 47 Q C -0.038 175.969 176.000 0.011 0.000 0.915 47 Q CA 0.198 56.007 55.803 0.009 0.000 0.943 47 Q CB 0.469 29.212 28.738 0.008 0.000 1.064 47 Q HN 0.397 nan 8.270 nan 0.000 0.511 48 Q N 0.428 120.235 119.800 0.011 0.000 2.235 48 Q HA 0.435 4.775 4.340 -0.001 0.000 0.250 48 Q C -0.485 175.523 176.000 0.013 0.000 0.909 48 Q CA -0.397 55.413 55.803 0.013 0.000 0.910 48 Q CB 1.193 29.938 28.738 0.012 0.000 1.223 48 Q HN -0.125 nan 8.270 nan 0.000 0.432 49 R N 2.111 122.620 120.500 0.015 0.000 2.574 49 R HA 0.499 4.839 4.340 -0.001 0.000 0.288 49 R C -1.187 175.124 176.300 0.018 0.000 1.004 49 R CA -0.568 55.540 56.100 0.013 0.000 0.895 49 R CB 1.264 31.571 30.300 0.012 0.000 1.191 49 R HN 0.590 nan 8.270 nan 0.000 0.444 50 L N 4.064 125.292 121.223 0.008 0.000 2.322 50 L HA 0.641 4.980 4.340 -0.001 0.000 0.279 50 L C 0.013 176.888 176.870 0.008 0.000 1.036 50 L CA -0.745 54.102 54.840 0.012 0.000 0.807 50 L CB 1.415 43.467 42.059 -0.011 0.000 1.226 50 L HN 0.419 nan 8.230 nan 0.000 0.433 51 I N 2.276 122.883 120.570 0.061 0.000 2.533 51 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 51 I C -1.300 174.927 176.117 0.182 0.000 1.056 51 I CA -0.471 60.876 61.300 0.078 0.000 1.057 51 I CB 2.370 40.420 38.000 0.083 0.000 1.240 51 I HN 0.335 nan 8.210 nan 0.000 0.423 52 F N 5.630 125.545 119.950 -0.058 0.000 2.557 52 F HA 0.655 5.182 4.527 -0.001 0.000 0.316 52 F C 0.568 176.361 175.800 -0.011 0.000 1.141 52 F CA -0.640 57.343 58.000 -0.029 0.000 0.922 52 F CB 1.801 40.753 39.000 -0.080 0.000 1.194 52 F HN 0.680 nan 8.300 nan 0.000 0.443 53 A N 3.803 126.281 122.820 -0.571 0.000 2.783 53 A HA 0.124 4.443 4.320 -0.001 0.000 0.292 53 A C 1.766 179.233 177.584 -0.196 0.000 1.495 53 A CA 1.603 53.362 52.037 -0.465 0.000 0.787 53 A CB -2.153 16.463 19.000 -0.640 0.000 1.017 53 A HN 2.727 nan 8.150 nan 0.000 0.516 54 G N -1.480 107.257 108.800 -0.106 0.000 2.234 54 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 54 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 54 G C 0.116 174.991 174.900 -0.043 0.000 0.987 54 G CA 1.464 46.526 45.100 -0.063 0.000 0.625 54 G HN 2.160 nan 8.290 nan 0.000 0.532 55 K N 0.599 120.972 120.400 -0.046 0.000 2.138 55 K HA 0.651 4.970 4.320 -0.001 0.000 0.263 55 K C -0.067 176.499 176.600 -0.058 0.000 0.965 55 K CA -0.802 55.466 56.287 -0.032 0.000 0.868 55 K CB 1.677 34.173 32.500 -0.006 0.000 1.083 55 K HN 0.231 nan 8.250 nan 0.000 0.443 56 Q N 3.601 123.374 119.800 -0.045 0.000 2.304 56 Q HA 0.175 4.514 4.340 -0.001 0.000 0.260 56 Q C -0.992 174.933 176.000 -0.125 0.000 0.965 56 Q CA -0.503 55.266 55.803 -0.057 0.000 0.898 56 Q CB 0.708 29.437 28.738 -0.015 0.000 1.196 56 Q HN 0.609 nan 8.270 nan 0.000 0.402 57 L N 4.381 125.491 121.223 -0.189 0.000 2.276 57 L HA 0.327 4.667 4.340 -0.001 0.000 0.286 57 L C 0.220 177.089 176.870 -0.001 0.000 1.061 57 L CA -0.541 54.122 54.840 -0.295 0.000 0.807 57 L CB 0.953 42.789 42.059 -0.371 0.000 1.177 57 L HN 0.718 nan 8.230 nan 0.000 0.429 58 E N 1.479 121.780 120.200 0.168 0.000 2.283 58 E HA 0.150 4.499 4.350 -0.001 0.000 0.271 58 E C -0.465 176.216 176.600 0.136 0.000 1.031 58 E CA -0.806 55.677 56.400 0.138 0.000 0.868 58 E CB 1.474 31.256 29.700 0.136 0.000 1.094 58 E HN 0.452 nan 8.360 nan 0.000 0.401 59 D N 2.683 123.131 120.400 0.080 0.000 2.178 59 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 59 D C 1.715 178.048 176.300 0.056 0.000 0.980 59 D CA 1.571 55.607 54.000 0.060 0.000 0.842 59 D CB -0.271 40.551 40.800 0.038 0.000 0.948 59 D HN 0.759 nan 8.370 nan 0.000 0.472 60 G N 0.220 109.051 108.800 0.051 0.000 2.744 60 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.211 60 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.211 60 G C 0.919 175.832 174.900 0.020 0.000 1.143 60 G CA -0.080 45.038 45.100 0.030 0.000 0.788 60 G HN 0.055 nan 8.290 nan 0.000 0.534 61 R N 0.545 121.071 120.500 0.042 0.000 2.532 61 R HA 0.398 4.737 4.340 -0.001 0.000 0.272 61 R C 0.382 176.691 176.300 0.015 0.000 1.032 61 R CA -0.124 55.969 56.100 -0.012 0.000 1.089 61 R CB 0.612 30.865 30.300 -0.079 0.000 1.098 61 R HN 0.215 nan 8.270 nan 0.000 0.526 62 T N -2.192 112.337 114.554 -0.042 0.000 2.927 62 T HA 0.285 4.634 4.350 -0.001 0.000 0.281 62 T C 1.762 176.474 174.700 0.020 0.000 0.998 62 T CA -0.845 61.248 62.100 -0.012 0.000 1.019 62 T CB 0.752 69.599 68.868 -0.035 0.000 1.061 62 T HN 0.446 nan 8.240 nan 0.000 0.518 63 L N 0.737 121.977 121.223 0.028 0.000 2.083 63 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 63 L C 3.026 179.900 176.870 0.007 0.000 1.083 63 L CA 1.204 56.062 54.840 0.030 0.000 0.752 63 L CB -0.716 41.318 42.059 -0.042 0.000 0.899 63 L HN 0.744 nan 8.230 nan 0.000 0.433 64 S N -0.575 115.110 115.700 -0.026 0.000 2.402 64 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 64 S C 1.486 176.054 174.600 -0.054 0.000 1.021 64 S CA 1.011 59.192 58.200 -0.032 0.000 0.974 64 S CB -0.268 62.910 63.200 -0.036 0.000 0.800 64 S HN 0.443 nan 8.310 nan 0.000 0.484 65 D N 0.427 120.751 120.400 -0.126 0.000 2.182 65 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 65 D C 0.779 176.907 176.300 -0.286 0.000 0.986 65 D CA 1.181 55.025 54.000 -0.261 0.000 0.847 65 D CB -0.123 40.412 40.800 -0.441 0.000 0.942 65 D HN 0.488 nan 8.370 nan 0.000 0.467 66 Y N 0.401 120.718 120.300 0.029 0.000 2.468 66 Y HA 0.174 4.724 4.550 -0.000 0.000 0.268 66 Y C 0.468 176.442 175.900 0.124 0.000 1.177 66 Y CA -0.405 57.748 58.100 0.090 0.000 1.265 66 Y CB -0.404 38.118 38.460 0.104 0.000 1.103 66 Y HN -0.088 nan 8.280 nan 0.000 0.522 67 N N 0.737 119.528 118.700 0.152 0.000 2.740 67 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 67 N C -0.667 174.891 175.510 0.081 0.000 1.062 67 N CA 0.498 53.620 53.050 0.120 0.000 0.704 67 N CB -1.448 37.133 38.487 0.156 0.000 0.968 67 N HN 0.346 nan 8.380 nan 0.000 0.547 68 I N 1.692 122.208 120.570 -0.090 0.000 2.379 68 I HA 0.001 4.171 4.170 -0.001 0.000 0.290 68 I C 1.161 177.169 176.117 -0.182 0.000 1.063 68 I CA 0.012 61.093 61.300 -0.364 0.000 1.351 68 I CB 0.659 38.357 38.000 -0.503 0.000 1.410 68 I HN 0.170 nan 8.210 nan 0.000 0.505 69 Q N 5.698 125.420 119.800 -0.131 0.000 2.385 69 Q HA 0.459 4.798 4.340 -0.001 0.000 0.262 69 Q C -0.446 175.498 176.000 -0.093 0.000 1.050 69 Q CA -1.239 54.521 55.803 -0.070 0.000 0.903 69 Q CB 1.105 29.839 28.738 -0.008 0.000 1.325 69 Q HN 0.263 nan 8.270 nan 0.000 0.485 70 K N 0.919 121.274 120.400 -0.075 0.000 2.530 70 K HA -0.139 4.181 4.320 -0.001 0.000 0.280 70 K C -0.457 176.087 176.600 -0.094 0.000 1.004 70 K CA 1.019 57.248 56.287 -0.096 0.000 1.071 70 K CB 0.045 32.508 32.500 -0.062 0.000 0.876 70 K HN 0.675 nan 8.250 nan 0.000 0.487 71 E N 0.577 120.659 120.200 -0.196 0.000 3.286 71 E HA -0.209 4.141 4.350 -0.001 0.000 0.292 71 E C -0.763 175.833 176.600 -0.007 0.000 0.928 71 E CA 0.986 57.276 56.400 -0.183 0.000 0.982 71 E CB -2.041 27.686 29.700 0.046 0.000 1.500 71 E HN 0.599 nan 8.360 nan 0.000 0.441 72 S N 0.502 116.163 115.700 -0.064 0.000 2.585 72 S HA 0.290 4.760 4.470 -0.001 0.000 0.273 72 S C 0.461 175.109 174.600 0.079 0.000 1.339 72 S CA 0.102 58.321 58.200 0.032 0.000 1.028 72 S CB 1.181 64.286 63.200 -0.157 0.000 0.906 72 S HN 0.142 nan 8.310 nan 0.000 0.528 73 T N 3.463 118.135 114.554 0.197 0.000 2.770 73 T HA 0.483 4.832 4.350 -0.001 0.000 0.283 73 T C -0.301 174.453 174.700 0.090 0.000 0.988 73 T CA -0.464 61.721 62.100 0.142 0.000 0.957 73 T CB 0.240 69.164 68.868 0.093 0.000 0.930 73 T HN 0.327 nan 8.240 nan 0.000 0.443 74 L N 3.285 124.500 121.223 -0.012 0.000 2.344 74 L HA 0.540 4.880 4.340 -0.001 0.000 0.272 74 L C 0.230 177.015 176.870 -0.142 0.000 1.035 74 L CA -1.173 53.667 54.840 -0.000 0.000 0.807 74 L CB 1.034 43.084 42.059 -0.016 0.000 1.237 74 L HN 0.517 nan 8.230 nan 0.000 0.442 75 H N 2.566 121.687 119.070 0.084 0.000 2.459 75 H HA 0.360 4.915 4.556 -0.001 0.000 0.332 75 H C -0.910 174.437 175.328 0.032 0.000 1.094 75 H CA -0.686 55.392 56.048 0.052 0.000 1.224 75 H CB 2.553 32.339 29.762 0.040 0.000 1.449 75 H HN 0.214 nan 8.280 nan 0.000 0.484 76 L N 5.070 126.374 121.223 0.135 0.000 2.282 76 L HA 0.354 4.694 4.340 -0.001 0.000 0.288 76 L C -0.466 176.447 176.870 0.071 0.000 1.033 76 L CA -0.584 54.302 54.840 0.078 0.000 0.807 76 L CB 0.923 43.013 42.059 0.051 0.000 1.209 76 L HN 0.423 nan 8.230 nan 0.000 0.423 77 V N 3.034 122.977 119.914 0.049 0.000 3.040 77 V HA 0.600 4.719 4.120 -0.001 0.000 0.312 77 V C -0.484 175.624 176.094 0.022 0.000 1.115 77 V CA -1.042 61.278 62.300 0.032 0.000 0.998 77 V CB 1.816 33.653 31.823 0.023 0.000 1.042 77 V HN 0.696 nan 8.190 nan 0.000 0.433 78 L N 2.747 123.979 121.223 0.016 0.000 2.375 78 L HA 0.647 4.987 4.340 -0.001 0.000 0.271 78 L C 0.356 177.232 176.870 0.010 0.000 1.107 78 L CA -0.360 54.488 54.840 0.013 0.000 0.806 78 L CB 1.251 43.316 42.059 0.011 0.000 1.146 78 L HN 0.815 nan 8.230 nan 0.000 0.447 79 R N 3.890 124.396 120.500 0.009 0.000 2.539 79 R HA 0.435 4.774 4.340 -0.001 0.000 0.295 79 R C -1.058 175.246 176.300 0.007 0.000 1.138 79 R CA -0.542 55.562 56.100 0.008 0.000 0.936 79 R CB 0.933 31.238 30.300 0.008 0.000 1.182 79 R HN 0.575 nan 8.270 nan 0.000 0.459 80 L N 0.000 121.227 121.223 0.006 0.000 2.949 80 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 80 L CA 0.000 54.843 54.840 0.005 0.000 0.813 80 L CB 0.000 42.062 42.059 0.005 0.000 0.961 80 L HN 0.000 nan 8.230 nan 0.000 0.502