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 1o4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.501 174.600 -0.165 0.000 1.055 1 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 2 I N 2.662 123.097 120.570 -0.226 0.000 2.353 2 I HA 0.139 4.317 4.170 0.012 0.000 0.248 2 I C 1.169 176.970 176.117 -0.527 0.000 1.119 2 I CA 0.688 61.742 61.300 -0.409 0.000 1.417 2 I CB -0.326 37.365 38.000 -0.514 0.000 1.078 2 I HN 0.579 nan 8.210 nan 0.000 0.421 3 Q N 0.978 120.544 119.800 -0.390 0.000 2.651 3 Q HA 0.197 4.544 4.340 0.012 0.000 0.224 3 Q C 1.382 177.275 176.000 -0.179 0.000 1.094 3 Q CA 0.956 56.638 55.803 -0.201 0.000 1.018 3 Q CB 0.366 29.062 28.738 -0.069 0.000 1.292 3 Q HN 0.592 nan 8.270 nan 0.000 0.588 4 A N -0.263 122.484 122.820 -0.122 0.000 3.261 4 A HA -0.194 4.134 4.320 0.012 0.000 0.240 4 A C 0.215 177.645 177.584 -0.257 0.000 0.644 4 A CA 1.380 53.322 52.037 -0.158 0.000 1.228 4 A CB -1.396 17.524 19.000 -0.132 0.000 1.281 4 A HN 0.670 nan 8.150 nan 0.000 0.685 5 E N 1.160 121.111 120.200 -0.414 0.000 2.465 5 E HA 0.148 4.505 4.350 0.012 0.000 0.260 5 E C 1.501 177.714 176.600 -0.644 0.000 0.980 5 E CA 0.444 56.393 56.400 -0.752 0.000 0.927 5 E CB 0.364 29.130 29.700 -1.556 0.000 0.934 5 E HN 0.755 nan 8.360 nan 0.000 0.459 6 E N 5.055 124.945 120.200 -0.516 0.000 2.265 6 E HA -0.188 4.169 4.350 0.012 0.000 0.196 6 E C 1.289 177.806 176.600 -0.139 0.000 0.996 6 E CA 1.035 57.271 56.400 -0.272 0.000 0.832 6 E CB -0.278 29.346 29.700 -0.127 0.000 0.756 6 E HN 0.776 nan 8.360 nan 0.000 0.491 7 W N -0.261 121.101 121.300 0.103 0.000 3.256 7 W HA 0.212 4.877 4.660 0.008 0.000 0.269 7 W C -0.151 176.557 176.519 0.315 0.000 1.310 7 W CA -0.988 56.425 57.345 0.114 0.000 1.673 7 W CB -0.758 28.663 29.460 -0.065 0.000 1.115 7 W HN -0.187 nan 8.180 nan 0.000 0.686 8 Y N 1.650 121.968 120.300 0.030 0.000 2.383 8 Y HA 0.241 4.800 4.550 0.015 0.000 0.344 8 Y C -0.023 176.006 175.900 0.215 0.000 0.986 8 Y CA -1.310 56.892 58.100 0.169 0.000 1.175 8 Y CB 0.211 38.579 38.460 -0.153 0.000 1.152 8 Y HN -0.185 nan 8.280 nan 0.000 0.511 9 F N 3.764 123.437 119.950 -0.461 0.000 2.664 9 F HA 0.277 4.811 4.527 0.011 0.000 0.303 9 F C 1.604 177.133 175.800 -0.452 0.000 1.092 9 F CA 0.142 57.947 58.000 -0.325 0.000 1.305 9 F CB -0.241 38.659 39.000 -0.167 0.000 1.054 9 F HN 0.844 nan 8.300 nan 0.000 0.565 10 G N 0.837 109.088 108.800 -0.916 0.000 2.622 10 G HA2 -0.411 3.556 3.960 0.012 0.000 0.307 10 G HA3 -0.411 3.556 3.960 0.012 0.000 0.307 10 G C 0.616 175.448 174.900 -0.113 0.000 1.226 10 G CA 0.194 45.016 45.100 -0.464 0.000 0.997 10 G HN 0.302 nan 8.290 nan 0.000 0.551 11 K N 1.619 122.024 120.400 0.008 0.000 2.187 11 K HA 0.459 4.786 4.320 0.012 0.000 0.242 11 K C 0.435 177.050 176.600 0.025 0.000 1.179 11 K CA -0.090 56.218 56.287 0.035 0.000 1.097 11 K CB -0.970 31.560 32.500 0.051 0.000 1.634 11 K HN 0.587 nan 8.250 nan 0.000 0.335 12 I N -0.857 119.728 120.570 0.026 0.000 2.740 12 I HA 0.447 4.625 4.170 0.012 0.000 0.303 12 I C 0.187 176.314 176.117 0.015 0.000 1.044 12 I CA -0.977 60.343 61.300 0.034 0.000 1.064 12 I CB 1.909 39.955 38.000 0.077 0.000 1.249 12 I HN 0.130 nan 8.210 nan 0.000 0.433 13 T N 0.479 115.036 114.554 0.005 0.000 2.816 13 T HA 0.284 4.641 4.350 0.012 0.000 0.282 13 T C 1.033 175.707 174.700 -0.043 0.000 0.993 13 T CA -0.309 61.779 62.100 -0.019 0.000 0.994 13 T CB 1.452 70.308 68.868 -0.020 0.000 1.025 13 T HN 0.915 nan 8.240 nan 0.000 0.529 14 R N 0.261 120.704 120.500 -0.094 0.000 2.091 14 R HA -0.129 4.218 4.340 0.012 0.000 0.238 14 R C 2.602 178.847 176.300 -0.090 0.000 1.136 14 R CA 1.576 57.566 56.100 -0.183 0.000 0.959 14 R CB -0.287 29.822 30.300 -0.319 0.000 0.856 14 R HN 0.802 nan 8.270 nan 0.000 0.437 15 R N 0.129 120.596 120.500 -0.054 0.000 2.092 15 R HA -0.175 4.172 4.340 0.012 0.000 0.231 15 R C 2.101 178.401 176.300 0.001 0.000 1.119 15 R CA 1.867 57.956 56.100 -0.018 0.000 0.970 15 R CB -0.164 30.127 30.300 -0.015 0.000 0.864 15 R HN 0.198 nan 8.270 nan 0.000 0.440 16 E N 0.607 120.807 120.200 -0.001 0.000 2.051 16 E HA -0.174 4.184 4.350 0.012 0.000 0.192 16 E C 1.836 178.440 176.600 0.007 0.000 0.991 16 E CA 2.118 58.525 56.400 0.012 0.000 0.799 16 E CB -0.226 29.488 29.700 0.022 0.000 0.748 16 E HN 0.389 nan 8.360 nan 0.000 0.449 17 S N 0.143 115.844 115.700 0.002 0.000 2.374 17 S HA -0.269 4.209 4.470 0.012 0.000 0.227 17 S C 1.903 176.512 174.600 0.015 0.000 1.037 17 S CA 1.540 59.732 58.200 -0.014 0.000 1.024 17 S CB -0.572 62.648 63.200 0.034 0.000 0.861 17 S HN 0.431 nan 8.310 nan 0.000 0.456 18 E N 1.082 121.319 120.200 0.062 0.000 2.072 18 E HA -0.111 4.246 4.350 0.012 0.000 0.191 18 E C 2.404 179.015 176.600 0.018 0.000 0.985 18 E CA 0.908 57.339 56.400 0.053 0.000 0.801 18 E CB -0.249 29.497 29.700 0.077 0.000 0.750 18 E HN 0.554 nan 8.360 nan 0.000 0.452 19 R N 0.968 121.477 120.500 0.015 0.000 2.096 19 R HA -0.189 4.159 4.340 0.012 0.000 0.240 19 R C 2.305 178.608 176.300 0.005 0.000 1.139 19 R CA 1.347 57.453 56.100 0.011 0.000 0.952 19 R CB -0.242 30.067 30.300 0.014 0.000 0.854 19 R HN 0.165 nan 8.270 nan 0.000 0.436 20 L N 0.196 121.416 121.223 -0.005 0.000 2.093 20 L HA -0.146 4.202 4.340 0.012 0.000 0.208 20 L C 2.303 179.152 176.870 -0.036 0.000 1.085 20 L CA 0.962 55.791 54.840 -0.018 0.000 0.755 20 L CB -0.199 41.831 42.059 -0.049 0.000 0.904 20 L HN 0.242 nan 8.230 nan 0.000 0.435 21 L N -0.729 120.467 121.223 -0.045 0.000 2.341 21 L HA -0.049 4.298 4.340 0.012 0.000 0.214 21 L C 1.369 178.230 176.870 -0.014 0.000 1.115 21 L CA 0.250 55.064 54.840 -0.043 0.000 0.820 21 L CB -0.002 42.025 42.059 -0.054 0.000 0.944 21 L HN 0.213 nan 8.230 nan 0.000 0.452 22 L N 1.141 122.363 121.223 -0.002 0.000 2.930 22 L HA 0.047 4.395 4.340 0.012 0.000 0.250 22 L C 0.333 177.213 176.870 0.017 0.000 1.320 22 L CA -0.102 54.746 54.840 0.013 0.000 1.163 22 L CB -0.891 41.177 42.059 0.015 0.000 1.542 22 L HN 0.220 nan 8.230 nan 0.000 0.428 23 N N 0.510 119.217 118.700 0.011 0.000 2.408 23 N HA 0.235 4.982 4.740 0.012 0.000 0.280 23 N C 0.838 176.354 175.510 0.010 0.000 1.002 23 N CA 0.072 53.128 53.050 0.010 0.000 0.907 23 N CB 2.101 40.590 38.487 0.003 0.000 1.161 23 N HN 0.159 nan 8.380 nan 0.000 0.488 24 A N 3.573 126.401 122.820 0.013 0.000 2.139 24 A HA -0.139 4.188 4.320 0.012 0.000 0.221 24 A C 1.610 179.177 177.584 -0.029 0.000 1.159 24 A CA 1.373 53.413 52.037 0.006 0.000 0.662 24 A CB -0.250 18.756 19.000 0.009 0.000 0.796 24 A HN 0.868 nan 8.150 nan 0.000 0.463 25 E N -0.011 120.174 120.200 -0.024 0.000 2.299 25 E HA -0.037 4.320 4.350 0.012 0.000 0.193 25 E C -0.263 176.313 176.600 -0.040 0.000 0.998 25 E CA -0.261 56.118 56.400 -0.035 0.000 0.851 25 E CB -0.047 29.640 29.700 -0.021 0.000 0.795 25 E HN 0.486 nan 8.360 nan 0.000 0.492 26 N N 2.706 121.388 118.700 -0.030 0.000 2.452 26 N HA 0.063 4.811 4.740 0.012 0.000 0.266 26 N C -2.322 173.155 175.510 -0.055 0.000 1.209 26 N CA -0.752 52.279 53.050 -0.031 0.000 0.929 26 N CB 0.484 38.960 38.487 -0.019 0.000 1.063 26 N HN -0.004 nan 8.380 nan 0.000 0.472 27 P HA 0.240 nan 4.420 nan 0.000 0.277 27 P C -0.101 177.120 177.300 -0.131 0.000 1.271 27 P CA -0.500 62.534 63.100 -0.110 0.000 0.795 27 P CB 0.886 32.530 31.700 -0.093 0.000 1.101 28 R N -0.170 120.196 120.500 -0.224 0.000 2.640 28 R HA 0.321 4.668 4.340 0.012 0.000 0.270 28 R C 1.257 177.265 176.300 -0.487 0.000 1.024 28 R CA 1.071 56.939 56.100 -0.387 0.000 1.085 28 R CB -0.825 29.044 30.300 -0.718 0.000 0.963 28 R HN 0.888 nan 8.270 nan 0.000 0.426 29 G N 1.525 110.176 108.800 -0.249 0.000 2.179 29 G HA2 -0.292 3.675 3.960 0.012 0.000 0.260 29 G HA3 -0.292 3.675 3.960 0.012 0.000 0.260 29 G C 0.247 175.239 174.900 0.153 0.000 0.977 29 G CA 0.294 45.400 45.100 0.010 0.000 0.641 29 G HN 0.608 nan 8.290 nan 0.000 0.533 30 T N 1.094 115.700 114.554 0.086 0.000 2.940 30 T HA 0.496 4.854 4.350 0.012 0.000 0.309 30 T C -0.016 174.801 174.700 0.194 0.000 1.056 30 T CA 1.163 63.333 62.100 0.117 0.000 1.137 30 T CB 0.502 69.379 68.868 0.014 0.000 0.976 30 T HN 1.254 nan 8.240 nan 0.000 0.547 31 F N 1.676 121.609 119.950 -0.029 0.000 2.741 31 F HA 0.774 5.307 4.527 0.010 0.000 0.313 31 F C -2.057 173.712 175.800 -0.051 0.000 1.153 31 F CA -1.722 56.251 58.000 -0.045 0.000 0.931 31 F CB 1.028 40.008 39.000 -0.034 0.000 1.335 31 F HN 0.516 nan 8.300 nan 0.000 0.460 32 L N -0.136 121.053 121.223 -0.057 0.000 2.600 32 L HA 0.937 5.284 4.340 0.012 0.000 0.257 32 L C -1.910 175.097 176.870 0.228 0.000 1.048 32 L CA -1.212 53.554 54.840 -0.122 0.000 0.869 32 L CB 1.606 43.263 42.059 -0.671 0.000 1.482 32 L HN 0.616 nan 8.230 nan 0.000 0.408 33 V N 0.794 120.924 119.914 0.359 0.000 2.604 33 V HA 0.882 5.009 4.120 0.012 0.000 0.305 33 V C -0.295 175.924 176.094 0.209 0.000 1.043 33 V CA -0.392 62.146 62.300 0.397 0.000 0.888 33 V CB 1.691 33.882 31.823 0.614 0.000 0.995 33 V HN 1.019 nan 8.190 nan 0.000 0.429 34 R N 2.118 122.740 120.500 0.202 0.000 2.831 34 R HA 0.686 5.033 4.340 0.012 0.000 0.266 34 R C -0.905 175.556 176.300 0.268 0.000 1.051 34 R CA -1.022 55.106 56.100 0.048 0.000 0.943 34 R CB 1.902 32.229 30.300 0.045 0.000 1.228 34 R HN 0.526 nan 8.270 nan 0.000 0.467 35 E N 0.849 121.166 120.200 0.194 0.000 2.390 35 E HA 0.057 4.414 4.350 0.012 0.000 0.261 35 E C -0.545 176.107 176.600 0.088 0.000 1.076 35 E CA -0.132 56.375 56.400 0.179 0.000 0.905 35 E CB 1.195 30.964 29.700 0.116 0.000 0.984 35 E HN 0.413 nan 8.360 nan 0.000 0.427 36 S N 1.363 117.081 115.700 0.030 0.000 2.549 36 S HA -0.007 4.470 4.470 0.012 0.000 0.279 36 S C 0.830 175.422 174.600 -0.013 0.000 1.321 36 S CA -0.209 57.996 58.200 0.008 0.000 1.054 36 S CB 0.620 63.810 63.200 -0.017 0.000 0.899 36 S HN 0.466 nan 8.310 nan 0.000 0.497 37 E N 2.008 122.194 120.200 -0.024 0.000 2.072 37 E HA -0.096 4.261 4.350 0.012 0.000 0.190 37 E C 1.946 178.531 176.600 -0.025 0.000 0.982 37 E CA 1.595 57.979 56.400 -0.027 0.000 0.803 37 E CB -0.110 29.565 29.700 -0.041 0.000 0.755 37 E HN 0.936 nan 8.360 nan 0.000 0.453 38 T N -1.781 112.757 114.554 -0.027 0.000 3.014 38 T HA 0.010 4.367 4.350 0.012 0.000 0.263 38 T C 0.998 175.685 174.700 -0.021 0.000 1.078 38 T CA 0.352 62.438 62.100 -0.022 0.000 1.135 38 T CB 0.192 69.047 68.868 -0.021 0.000 0.895 38 T HN -0.168 nan 8.240 nan 0.000 0.480 39 T N 3.980 118.518 114.554 -0.026 0.000 2.833 39 T HA 0.430 4.788 4.350 0.012 0.000 0.297 39 T C -0.441 174.226 174.700 -0.055 0.000 1.015 39 T CA -1.091 60.988 62.100 -0.034 0.000 0.963 39 T CB 1.571 70.420 68.868 -0.031 0.000 0.955 39 T HN 0.370 nan 8.240 nan 0.000 0.449 40 K N 1.919 122.290 120.400 -0.049 0.000 2.448 40 K HA 0.308 4.635 4.320 0.012 0.000 0.278 40 K C 1.148 177.696 176.600 -0.086 0.000 1.009 40 K CA 0.585 56.837 56.287 -0.058 0.000 0.995 40 K CB -0.018 32.460 32.500 -0.037 0.000 0.917 40 K HN 0.864 nan 8.250 nan 0.000 0.481 41 G N 0.994 109.721 108.800 -0.122 0.000 2.212 41 G HA2 -0.304 3.664 3.960 0.012 0.000 0.266 41 G HA3 -0.304 3.664 3.960 0.012 0.000 0.266 41 G C 0.287 175.002 174.900 -0.307 0.000 0.978 41 G CA 0.452 45.449 45.100 -0.172 0.000 0.632 41 G HN 1.110 nan 8.290 nan 0.000 0.537 42 A N -0.950 121.700 122.820 -0.282 0.000 2.269 42 A HA 0.932 5.259 4.320 0.012 0.000 0.327 42 A C -0.479 176.863 177.584 -0.403 0.000 1.112 42 A CA -0.581 51.299 52.037 -0.261 0.000 0.865 42 A CB 0.987 19.936 19.000 -0.086 0.000 1.227 42 A HN 0.736 nan 8.150 nan 0.000 0.498 43 Y N -1.994 118.395 120.300 0.148 0.000 2.633 43 Y HA 0.559 5.117 4.550 0.013 0.000 0.339 43 Y C -0.046 175.950 175.900 0.160 0.000 1.045 43 Y CA -0.733 57.488 58.100 0.202 0.000 1.098 43 Y CB 1.974 40.617 38.460 0.304 0.000 1.296 43 Y HN 0.663 nan 8.280 nan 0.000 0.494 44 C N 2.097 121.601 119.300 0.339 0.000 2.455 44 C HA 0.574 5.041 4.460 0.012 0.000 0.320 44 C C -0.740 174.413 174.990 0.271 0.000 1.226 44 C CA -0.829 58.337 59.018 0.246 0.000 1.569 44 C CB 0.859 28.696 27.740 0.161 0.000 2.200 44 C HN 0.624 nan 8.230 nan 0.000 0.491 45 L N 3.581 124.958 121.223 0.255 0.000 2.257 45 L HA 0.542 4.889 4.340 0.012 0.000 0.290 45 L C -0.054 176.963 176.870 0.246 0.000 1.044 45 L CA 0.843 55.825 54.840 0.237 0.000 0.810 45 L CB 0.848 43.003 42.059 0.160 0.000 1.193 45 L HN 0.692 nan 8.230 nan 0.000 0.425 46 S N 4.174 119.994 115.700 0.200 0.000 2.449 46 S HA 0.792 5.269 4.470 0.012 0.000 0.310 46 S C -0.818 173.827 174.600 0.075 0.000 1.096 46 S CA -0.564 57.692 58.200 0.094 0.000 1.095 46 S CB 1.507 64.791 63.200 0.141 0.000 1.007 46 S HN 0.455 nan 8.310 nan 0.000 0.474 47 V N 2.965 122.883 119.914 0.007 0.000 2.638 47 V HA 0.528 4.655 4.120 0.012 0.000 0.306 47 V C 0.096 176.199 176.094 0.016 0.000 1.052 47 V CA -0.993 61.361 62.300 0.090 0.000 0.885 47 V CB 2.045 33.977 31.823 0.182 0.000 0.999 47 V HN 0.925 nan 8.190 nan 0.000 0.424 48 S N 2.374 118.091 115.700 0.028 0.000 2.584 48 S HA 0.701 5.178 4.470 0.012 0.000 0.273 48 S C -0.708 173.904 174.600 0.020 0.000 1.311 48 S CA -0.316 57.888 58.200 0.006 0.000 1.034 48 S CB 1.883 65.086 63.200 0.004 0.000 0.939 48 S HN 0.815 nan 8.310 nan 0.000 0.513 49 D N -0.345 120.076 120.400 0.035 0.000 2.610 49 D HA 0.713 5.360 4.640 0.012 0.000 0.271 49 D C -1.804 174.578 176.300 0.137 0.000 1.174 49 D CA -0.627 53.412 54.000 0.065 0.000 0.949 49 D CB 1.737 42.576 40.800 0.065 0.000 1.430 49 D HN 0.517 nan 8.370 nan 0.000 0.467 50 F N 1.279 121.215 119.950 -0.024 0.000 2.639 50 F HA 0.430 4.964 4.527 0.012 0.000 0.320 50 F C -2.061 173.739 175.800 0.000 0.000 1.128 50 F CA -0.553 57.437 58.000 -0.018 0.000 1.037 50 F CB 1.279 40.260 39.000 -0.032 0.000 1.288 50 F HN 0.366 nan 8.300 nan 0.000 0.463 51 D N 2.823 122.857 120.400 -0.609 0.000 2.596 51 D HA 0.316 4.963 4.640 0.012 0.000 0.262 51 D C -0.503 175.446 176.300 -0.584 0.000 1.210 51 D CA -0.693 53.109 54.000 -0.330 0.000 0.873 51 D CB 0.830 41.571 40.800 -0.098 0.000 1.408 51 D HN 0.246 nan 8.370 nan 0.000 0.441 52 N N -0.137 118.419 118.700 -0.240 0.000 2.309 52 N HA -0.020 4.727 4.740 0.012 0.000 0.182 52 N C 1.563 176.971 175.510 -0.170 0.000 1.018 52 N CA 1.335 54.278 53.050 -0.179 0.000 0.876 52 N CB -0.401 38.072 38.487 -0.024 0.000 0.972 52 N HN 0.583 nan 8.380 nan 0.000 0.434 53 A N 1.286 124.019 122.820 -0.145 0.000 1.841 53 A HA -0.058 4.269 4.320 0.012 0.000 0.214 53 A C 2.005 179.504 177.584 -0.142 0.000 1.195 53 A CA 1.305 53.278 52.037 -0.107 0.000 0.611 53 A CB -0.193 18.763 19.000 -0.074 0.000 0.835 53 A HN 0.182 nan 8.150 nan 0.000 0.443 54 K N -1.290 118.996 120.400 -0.190 0.000 2.379 54 K HA 0.305 4.632 4.320 0.012 0.000 0.194 54 K C 1.142 177.575 176.600 -0.278 0.000 1.031 54 K CA 0.401 56.575 56.287 -0.188 0.000 1.037 54 K CB 0.092 32.507 32.500 -0.142 0.000 0.824 54 K HN 0.658 nan 8.250 nan 0.000 0.516 55 G N 1.994 110.477 108.800 -0.529 0.000 2.569 55 G HA2 -0.306 3.661 3.960 0.012 0.000 0.259 55 G HA3 -0.306 3.661 3.960 0.012 0.000 0.259 55 G C -0.690 173.881 174.900 -0.548 0.000 1.263 55 G CA -0.370 44.298 45.100 -0.720 0.000 0.928 55 G HN 0.163 nan 8.290 nan 0.000 0.572 56 L N 2.298 123.457 121.223 -0.106 0.000 2.367 56 L HA 0.612 4.959 4.340 0.012 0.000 0.275 56 L C 0.592 177.462 176.870 0.001 0.000 1.129 56 L CA 0.577 55.477 54.840 0.100 0.000 0.839 56 L CB 0.232 42.407 42.059 0.194 0.000 1.133 56 L HN 1.169 nan 8.230 nan 0.000 0.453 57 N N 2.496 121.194 118.700 -0.002 0.000 3.039 57 N HA 0.766 5.513 4.740 0.012 0.000 0.257 57 N C -1.889 173.598 175.510 -0.038 0.000 1.497 57 N CA -1.029 52.005 53.050 -0.027 0.000 0.861 57 N CB 1.593 40.051 38.487 -0.049 0.000 1.479 57 N HN 0.181 nan 8.380 nan 0.000 0.547 58 V N -0.455 119.411 119.914 -0.080 0.000 2.876 58 V HA 0.600 4.728 4.120 0.012 0.000 0.312 58 V C -0.849 175.063 176.094 -0.303 0.000 1.085 58 V CA -0.774 61.423 62.300 -0.172 0.000 0.945 58 V CB 1.869 33.578 31.823 -0.190 0.000 1.017 58 V HN 0.615 nan 8.190 nan 0.000 0.428 59 K N 2.264 122.424 120.400 -0.400 0.000 2.259 59 K HA 0.643 4.970 4.320 0.012 0.000 0.249 59 K C -1.137 174.962 176.600 -0.835 0.000 0.942 59 K CA -0.686 55.284 56.287 -0.529 0.000 0.816 59 K CB 1.930 34.226 32.500 -0.341 0.000 1.155 59 K HN 0.757 nan 8.250 nan 0.000 0.428 60 H N 1.445 120.208 119.070 -0.512 0.000 2.637 60 H HA 0.396 4.959 4.556 0.012 0.000 0.363 60 H C -0.871 174.062 175.328 -0.658 0.000 1.131 60 H CA -0.464 55.348 56.048 -0.392 0.000 1.183 60 H CB 1.440 31.094 29.762 -0.180 0.000 1.637 60 H HN 0.446 nan 8.280 nan 0.000 0.531 61 Y N 0.462 120.822 120.300 0.099 0.000 2.406 61 Y HA 0.215 4.772 4.550 0.012 0.000 0.340 61 Y C 0.384 176.330 175.900 0.077 0.000 0.975 61 Y CA -0.885 57.246 58.100 0.052 0.000 1.056 61 Y CB 2.099 40.541 38.460 -0.030 0.000 1.210 61 Y HN 0.402 nan 8.280 nan 0.000 0.448 62 K N 3.668 124.187 120.400 0.198 0.000 2.276 62 K HA 0.525 4.853 4.320 0.012 0.000 0.283 62 K C -1.123 175.575 176.600 0.164 0.000 1.044 62 K CA -0.160 56.221 56.287 0.156 0.000 0.944 62 K CB 0.486 33.044 32.500 0.097 0.000 1.012 62 K HN 0.704 nan 8.250 nan 0.000 0.472 63 I N 6.436 127.119 120.570 0.189 0.000 2.330 63 I HA 0.287 4.464 4.170 0.012 0.000 0.289 63 I C 0.132 176.323 176.117 0.122 0.000 1.001 63 I CA -0.926 60.492 61.300 0.195 0.000 1.193 63 I CB 1.079 39.275 38.000 0.327 0.000 1.345 63 I HN 0.542 nan 8.210 nan 0.000 0.461 64 R N 4.672 125.076 120.500 -0.159 0.000 2.573 64 R HA 0.658 5.006 4.340 0.012 0.000 0.272 64 R C -0.677 175.431 176.300 -0.320 0.000 1.009 64 R CA -1.129 54.806 56.100 -0.275 0.000 1.059 64 R CB 1.190 31.209 30.300 -0.469 0.000 1.112 64 R HN 0.284 nan 8.270 nan 0.000 0.517 65 K N 1.911 122.137 120.400 -0.289 0.000 2.463 65 K HA 0.353 4.681 4.320 0.012 0.000 0.255 65 K C -0.952 175.474 176.600 -0.291 0.000 0.942 65 K CA -0.455 55.534 56.287 -0.497 0.000 0.814 65 K CB 0.879 33.017 32.500 -0.604 0.000 1.122 65 K HN 0.626 nan 8.250 nan 0.000 0.425 66 L N 3.081 124.185 121.223 -0.198 0.000 2.453 66 L HA 0.248 4.595 4.340 0.012 0.000 0.261 66 L C 0.842 177.656 176.870 -0.094 0.000 1.179 66 L CA -0.537 54.261 54.840 -0.070 0.000 0.813 66 L CB 0.751 42.830 42.059 0.034 0.000 1.110 66 L HN 0.777 nan 8.230 nan 0.000 0.466 67 D N -0.948 119.422 120.400 -0.050 0.000 2.183 67 D HA -0.167 4.481 4.640 0.012 0.000 0.203 67 D C 1.840 178.124 176.300 -0.027 0.000 0.969 67 D CA 1.305 55.281 54.000 -0.039 0.000 0.842 67 D CB -0.365 40.422 40.800 -0.022 0.000 0.957 67 D HN 0.562 nan 8.370 nan 0.000 0.484 68 S N -1.093 114.599 115.700 -0.014 0.000 2.507 68 S HA 0.192 4.669 4.470 0.012 0.000 0.235 68 S C 1.896 176.493 174.600 -0.006 0.000 0.988 68 S CA 0.773 58.970 58.200 -0.004 0.000 0.944 68 S CB -0.309 62.894 63.200 0.004 0.000 0.762 68 S HN 0.603 nan 8.310 nan 0.000 0.526 69 G N 0.084 108.864 108.800 -0.034 0.000 2.352 69 G HA2 -0.025 3.942 3.960 0.012 0.000 0.204 69 G HA3 -0.025 3.942 3.960 0.012 0.000 0.204 69 G C 0.355 175.232 174.900 -0.038 0.000 1.004 69 G CA -0.267 44.810 45.100 -0.037 0.000 0.648 69 G HN 1.028 nan 8.290 nan 0.000 0.491 70 G N -0.080 108.730 108.800 0.018 0.000 2.507 70 G HA2 0.563 4.531 3.960 0.012 0.000 0.271 70 G HA3 0.563 4.531 3.960 0.012 0.000 0.271 70 G C -0.607 174.325 174.900 0.054 0.000 1.189 70 G CA -0.548 44.625 45.100 0.122 0.000 0.859 70 G HN 0.241 nan 8.290 nan 0.000 0.542 71 F N 0.730 120.810 119.950 0.218 0.000 2.421 71 F HA 0.598 5.131 4.527 0.010 0.000 0.337 71 F C 0.001 176.009 175.800 0.347 0.000 1.105 71 F CA -0.150 57.969 58.000 0.199 0.000 1.049 71 F CB 1.824 40.950 39.000 0.209 0.000 1.139 71 F HN 0.602 nan 8.300 nan 0.000 0.479 72 Y N 0.655 121.199 120.300 0.406 0.000 2.641 72 Y HA 0.544 5.101 4.550 0.011 0.000 0.333 72 Y C -0.823 175.242 175.900 0.276 0.000 1.174 72 Y CA -1.468 56.838 58.100 0.344 0.000 1.057 72 Y CB 0.461 39.036 38.460 0.192 0.000 1.322 72 Y HN 0.434 nan 8.280 nan 0.000 0.457 73 I N 0.580 121.443 120.570 0.488 0.000 2.729 73 I HA 0.047 4.225 4.170 0.012 0.000 0.256 73 I C 0.720 177.104 176.117 0.446 0.000 1.115 73 I CA 1.017 62.511 61.300 0.324 0.000 1.446 73 I CB 0.561 38.639 38.000 0.130 0.000 1.176 73 I HN 0.763 nan 8.210 nan 0.000 0.446 74 T N -0.594 114.210 114.554 0.416 0.000 2.807 74 T HA 0.181 4.538 4.350 0.012 0.000 0.279 74 T C 1.082 175.762 174.700 -0.034 0.000 0.993 74 T CA -0.310 61.921 62.100 0.218 0.000 0.970 74 T CB 1.406 70.349 68.868 0.124 0.000 0.950 74 T HN 0.243 nan 8.240 nan 0.000 0.441 75 S N 4.671 120.122 115.700 -0.416 0.000 2.469 75 S HA -0.051 4.426 4.470 0.012 0.000 0.238 75 S C 1.699 176.014 174.600 -0.475 0.000 0.998 75 S CA 0.206 57.813 58.200 -0.989 0.000 0.957 75 S CB -0.240 62.519 63.200 -0.734 0.000 0.764 75 S HN 0.720 nan 8.310 nan 0.000 0.514 76 R N 1.151 121.506 120.500 -0.243 0.000 2.280 76 R HA 0.098 4.445 4.340 0.012 0.000 0.207 76 R C -0.049 176.133 176.300 -0.197 0.000 1.043 76 R CA 0.640 56.636 56.100 -0.175 0.000 1.006 76 R CB -0.496 29.747 30.300 -0.096 0.000 0.885 76 R HN 0.402 nan 8.270 nan 0.000 0.467 77 T N 1.541 115.971 114.554 -0.207 0.000 3.103 77 T HA 0.271 4.628 4.350 0.012 0.000 0.352 77 T C -0.474 173.976 174.700 -0.418 0.000 1.048 77 T CA -0.474 61.431 62.100 -0.324 0.000 1.175 77 T CB 1.600 70.361 68.868 -0.178 0.000 1.029 77 T HN 0.014 nan 8.240 nan 0.000 0.498 78 Q N 1.672 121.115 119.800 -0.595 0.000 2.297 78 Q HA 0.767 5.114 4.340 0.012 0.000 0.268 78 Q C -1.112 174.321 176.000 -0.944 0.000 1.045 78 Q CA -0.905 54.642 55.803 -0.428 0.000 0.861 78 Q CB 2.014 30.676 28.738 -0.128 0.000 1.344 78 Q HN 0.487 nan 8.270 nan 0.000 0.452 79 F N 0.072 120.083 119.950 0.101 0.000 2.577 79 F HA 0.347 4.879 4.527 0.008 0.000 0.318 79 F C 0.950 176.865 175.800 0.191 0.000 1.065 79 F CA -0.943 57.106 58.000 0.081 0.000 0.929 79 F CB 1.254 40.275 39.000 0.034 0.000 1.237 79 F HN 0.423 nan 8.300 nan 0.000 0.468 80 N N 0.102 118.981 118.700 0.298 0.000 2.457 80 N HA -0.019 4.729 4.740 0.012 0.000 0.180 80 N C -0.091 175.619 175.510 0.333 0.000 1.050 80 N CA 0.550 53.758 53.050 0.262 0.000 0.906 80 N CB 0.129 38.707 38.487 0.153 0.000 0.968 80 N HN 0.609 nan 8.380 nan 0.000 0.445 81 S N -1.415 114.423 115.700 0.230 0.000 2.625 81 S HA 0.332 4.810 4.470 0.012 0.000 0.271 81 S C 0.469 174.739 174.600 -0.550 0.000 1.161 81 S CA -0.810 57.330 58.200 -0.099 0.000 0.820 81 S CB 1.275 64.447 63.200 -0.046 0.000 1.137 81 S HN -0.089 nan 8.310 nan 0.000 0.470 82 L N 1.079 121.663 121.223 -1.066 0.000 2.141 82 L HA 0.070 4.418 4.340 0.012 0.000 0.209 82 L C 2.402 179.067 176.870 -0.342 0.000 1.094 82 L CA 1.992 56.346 54.840 -0.810 0.000 0.763 82 L CB -1.140 40.459 42.059 -0.765 0.000 0.908 82 L HN 0.840 nan 8.230 nan 0.000 0.437 83 Q N -0.581 119.136 119.800 -0.138 0.000 2.050 83 Q HA -0.222 4.125 4.340 0.012 0.000 0.202 83 Q C 2.232 178.168 176.000 -0.106 0.000 0.980 83 Q CA 2.090 57.902 55.803 0.015 0.000 0.840 83 Q CB -0.398 28.413 28.738 0.121 0.000 0.898 83 Q HN 0.587 nan 8.270 nan 0.000 0.424 84 Q N 0.091 119.830 119.800 -0.102 0.000 2.170 84 Q HA -0.109 4.239 4.340 0.012 0.000 0.203 84 Q C 2.096 177.814 176.000 -0.470 0.000 0.976 84 Q CA 0.979 56.717 55.803 -0.109 0.000 0.858 84 Q CB -0.223 28.568 28.738 0.088 0.000 0.907 84 Q HN 0.387 nan 8.270 nan 0.000 0.433 85 L N 0.081 120.916 121.223 -0.648 0.000 1.989 85 L HA -0.211 4.137 4.340 0.012 0.000 0.211 85 L C 2.157 178.688 176.870 -0.564 0.000 1.071 85 L CA 1.177 55.390 54.840 -1.044 0.000 0.749 85 L CB -0.252 41.543 42.059 -0.439 0.000 0.890 85 L HN 0.042 nan 8.230 nan 0.000 0.431 86 V N 0.335 119.968 119.914 -0.468 0.000 2.343 86 V HA -0.316 3.811 4.120 0.012 0.000 0.247 86 V C 2.845 178.713 176.094 -0.377 0.000 1.051 86 V CA 1.732 63.720 62.300 -0.521 0.000 1.036 86 V CB -1.113 30.179 31.823 -0.885 0.000 0.654 86 V HN 0.641 nan 8.190 nan 0.000 0.451 87 A N -0.875 121.787 122.820 -0.263 0.000 1.883 87 A HA -0.310 4.018 4.320 0.012 0.000 0.217 87 A C 2.169 179.674 177.584 -0.132 0.000 1.186 87 A CA 2.317 54.266 52.037 -0.147 0.000 0.624 87 A CB -0.861 18.106 19.000 -0.056 0.000 0.822 87 A HN 0.670 nan 8.150 nan 0.000 0.444 88 Y N -1.095 118.987 120.300 -0.362 0.000 2.181 88 Y HA -0.253 4.303 4.550 0.011 0.000 0.288 88 Y C 2.025 177.793 175.900 -0.220 0.000 1.146 88 Y CA 2.038 59.951 58.100 -0.311 0.000 1.164 88 Y CB -0.360 37.712 38.460 -0.646 0.000 0.982 88 Y HN 0.403 nan 8.280 nan 0.000 0.515 89 Y N -1.044 119.169 120.300 -0.145 0.000 2.561 89 Y HA -0.072 4.486 4.550 0.013 0.000 0.291 89 Y C 2.365 178.084 175.900 -0.302 0.000 1.141 89 Y CA 0.698 58.667 58.100 -0.219 0.000 1.303 89 Y CB 0.013 38.339 38.460 -0.224 0.000 1.015 89 Y HN 0.039 nan 8.280 nan 0.000 0.547 90 S N -0.410 115.170 115.700 -0.199 0.000 2.522 90 S HA -0.045 4.432 4.470 0.012 0.000 0.227 90 S C 1.519 175.996 174.600 -0.205 0.000 0.986 90 S CA 0.832 58.906 58.200 -0.210 0.000 0.929 90 S CB -0.012 63.076 63.200 -0.187 0.000 0.769 90 S HN 0.439 nan 8.310 nan 0.000 0.529 91 K N -0.109 120.114 120.400 -0.294 0.000 2.436 91 K HA 0.185 4.512 4.320 0.012 0.000 0.198 91 K C -0.177 175.958 176.600 -0.775 0.000 1.174 91 K CA 0.301 56.283 56.287 -0.508 0.000 0.951 91 K CB 0.509 32.680 32.500 -0.549 0.000 1.040 91 K HN 0.361 nan 8.250 nan 0.000 0.536 92 H N -0.963 117.840 119.070 -0.445 0.000 2.609 92 H HA 0.322 4.885 4.556 0.011 0.000 0.344 92 H C 0.203 175.424 175.328 -0.178 0.000 1.040 92 H CA -0.399 55.423 56.048 -0.378 0.000 1.216 92 H CB 2.207 31.574 29.762 -0.658 0.000 1.529 92 H HN 0.027 nan 8.280 nan 0.000 0.519 93 A N 2.938 125.727 122.820 -0.050 0.000 1.897 93 A HA -0.110 4.217 4.320 0.012 0.000 0.215 93 A C 0.683 178.309 177.584 0.070 0.000 1.181 93 A CA 1.322 53.335 52.037 -0.039 0.000 0.620 93 A CB -0.120 18.811 19.000 -0.115 0.000 0.821 93 A HN 0.909 nan 8.150 nan 0.000 0.443 94 D N -2.179 118.281 120.400 0.100 0.000 3.608 94 D HA -0.215 4.432 4.640 0.012 0.000 0.152 94 D C 1.174 177.517 176.300 0.072 0.000 0.971 94 D CA 2.180 56.266 54.000 0.142 0.000 1.072 94 D CB -1.483 39.510 40.800 0.320 0.000 0.507 94 D HN 0.532 nan 8.370 nan 0.000 0.520 95 G N 0.017 108.854 108.800 0.062 0.000 3.042 95 G HA2 0.371 4.338 3.960 0.012 0.000 0.212 95 G HA3 0.371 4.338 3.960 0.012 0.000 0.212 95 G C 0.736 175.596 174.900 -0.065 0.000 1.166 95 G CA -0.076 45.033 45.100 0.014 0.000 0.767 95 G HN 0.284 nan 8.290 nan 0.000 0.546 96 L N 0.323 121.435 121.223 -0.184 0.000 2.466 96 L HA 0.097 4.444 4.340 0.012 0.000 0.257 96 L C 2.449 179.292 176.870 -0.046 0.000 1.189 96 L CA -0.814 53.827 54.840 -0.333 0.000 0.813 96 L CB 0.947 42.715 42.059 -0.485 0.000 1.118 96 L HN 0.295 nan 8.230 nan 0.000 0.471 97 C N -1.260 118.099 119.300 0.098 0.000 2.422 97 C HA -0.035 4.432 4.460 0.012 0.000 0.279 97 C C 0.913 175.993 174.990 0.150 0.000 1.305 97 C CA 0.298 59.402 59.018 0.145 0.000 1.757 97 C CB -1.096 26.757 27.740 0.188 0.000 1.962 97 C HN 0.821 nan 8.230 nan 0.000 0.499 98 H N 0.416 119.482 119.070 -0.006 0.000 3.068 98 H HA 0.362 4.925 4.556 0.012 0.000 0.342 98 H C -0.776 174.518 175.328 -0.057 0.000 1.284 98 H CA -0.412 55.627 56.048 -0.014 0.000 1.181 98 H CB 1.440 31.211 29.762 0.016 0.000 1.898 98 H HN 0.508 nan 8.280 nan 0.000 0.540 99 R N 2.877 123.230 120.500 -0.244 0.000 2.694 99 R HA 0.289 4.636 4.340 0.012 0.000 0.268 99 R C -0.313 176.017 176.300 0.049 0.000 1.061 99 R CA -0.461 55.574 56.100 -0.107 0.000 1.133 99 R CB 0.480 30.669 30.300 -0.184 0.000 1.020 99 R HN 0.263 nan 8.270 nan 0.000 0.475 100 L N 2.824 123.967 121.223 -0.133 0.000 2.455 100 L HA 0.075 4.423 4.340 0.012 0.000 0.272 100 L C 1.269 178.115 176.870 -0.039 0.000 1.174 100 L CA 0.090 54.767 54.840 -0.273 0.000 0.869 100 L CB 0.979 42.491 42.059 -0.911 0.000 1.130 100 L HN 1.081 nan 8.230 nan 0.000 0.474 101 T N -1.854 112.796 114.554 0.160 0.000 3.397 101 T HA 0.140 4.498 4.350 0.012 0.000 0.233 101 T C 0.631 175.484 174.700 0.256 0.000 0.969 101 T CA -0.012 62.193 62.100 0.176 0.000 1.316 101 T CB 0.404 69.346 68.868 0.124 0.000 1.175 101 T HN 0.481 nan 8.240 nan 0.000 0.381 102 T N 2.524 117.236 114.554 0.264 0.000 2.856 102 T HA 0.697 5.054 4.350 0.012 0.000 0.283 102 T C -0.425 174.301 174.700 0.042 0.000 1.008 102 T CA -0.661 61.536 62.100 0.162 0.000 0.997 102 T CB 2.151 71.059 68.868 0.068 0.000 0.992 102 T HN 0.292 nan 8.240 nan 0.000 0.454 103 V N 1.716 121.576 119.914 -0.091 0.000 2.572 103 V HA 0.061 4.188 4.120 0.012 0.000 0.291 103 V C 1.211 177.203 176.094 -0.169 0.000 1.039 103 V CA -0.864 61.226 62.300 -0.350 0.000 1.055 103 V CB 0.590 32.360 31.823 -0.089 0.000 0.969 103 V HN 1.161 nan 8.190 nan 0.000 0.482 104 C N 8.661 127.821 119.300 -0.234 0.000 2.592 104 C HA 0.168 4.635 4.460 0.012 0.000 0.408 104 C C -1.535 173.490 174.990 0.057 0.000 1.436 104 C CA -0.969 57.974 59.018 -0.125 0.000 1.595 104 C CB -0.578 26.969 27.740 -0.322 0.000 2.487 104 C HN 0.765 nan 8.230 nan 0.000 0.610 105 P HA 0.193 nan 4.420 nan 0.000 0.269 105 P C 0.037 177.426 177.300 0.148 0.000 1.215 105 P CA 0.201 63.351 63.100 0.083 0.000 0.780 105 P CB 0.517 32.242 31.700 0.041 0.000 0.898 106 T N 0.000 114.645 114.554 0.152 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.199 62.100 0.166 0.000 1.349 106 T CB 0.000 68.902 68.868 0.056 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658