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 1utv_1_G DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.881 68.868 0.021 0.000 0.000 6 N N 1.638 120.371 118.700 0.054 0.000 2.458 6 N HA 0.403 5.143 4.740 -0.000 0.000 0.274 6 N C -0.480 175.083 175.510 0.088 0.000 1.242 6 N CA -0.168 52.923 53.050 0.070 0.000 0.904 6 N CB 0.466 38.985 38.487 0.053 0.000 1.206 6 N HN 0.390 nan 8.380 nan 0.000 0.510 7 S N -0.146 115.617 115.700 0.105 0.000 2.603 7 S HA 0.096 4.566 4.470 -0.000 0.000 0.268 7 S C 0.010 174.709 174.600 0.165 0.000 1.317 7 S CA -0.497 57.783 58.200 0.133 0.000 1.012 7 S CB 0.742 64.040 63.200 0.163 0.000 0.926 7 S HN 0.296 nan 8.310 nan 0.000 0.539 8 D N 0.886 121.379 120.400 0.156 0.000 2.474 8 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 8 D C -0.354 176.003 176.300 0.095 0.000 1.177 8 D CA 1.054 55.104 54.000 0.083 0.000 0.876 8 D CB 0.257 41.128 40.800 0.119 0.000 1.208 8 D HN 0.382 nan 8.370 nan 0.000 0.464 9 F N -1.019 118.885 119.950 -0.077 0.000 2.650 9 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 9 F C -0.871 174.811 175.800 -0.198 0.000 1.091 9 F CA -1.181 56.707 58.000 -0.187 0.000 0.962 9 F CB 0.869 39.795 39.000 -0.124 0.000 1.363 9 F HN 0.102 nan 8.300 nan 0.000 0.482 10 V N -0.335 119.609 119.914 0.049 0.000 2.914 10 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 10 V C -1.406 174.763 176.094 0.126 0.000 1.084 10 V CA -1.068 61.222 62.300 -0.017 0.000 0.963 10 V CB 1.395 33.136 31.823 -0.136 0.000 1.025 10 V HN 0.879 nan 8.190 nan 0.000 0.432 11 V N 4.490 124.447 119.914 0.073 0.000 2.417 11 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 11 V C -0.425 175.666 176.094 -0.005 0.000 1.024 11 V CA -0.234 62.106 62.300 0.066 0.000 0.861 11 V CB 1.284 33.166 31.823 0.099 0.000 0.985 11 V HN 0.806 nan 8.190 nan 0.000 0.436 12 I N 4.699 125.272 120.570 0.005 0.000 2.447 12 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 12 I C -0.241 175.899 176.117 0.038 0.000 1.023 12 I CA -0.305 60.996 61.300 0.002 0.000 1.083 12 I CB 1.762 39.753 38.000 -0.015 0.000 1.245 12 I HN 0.468 nan 8.210 nan 0.000 0.434 13 K N 5.464 125.915 120.400 0.085 0.000 2.293 13 K HA 0.774 5.094 4.320 -0.000 0.000 0.267 13 K C -0.424 176.226 176.600 0.084 0.000 1.010 13 K CA -0.582 55.765 56.287 0.099 0.000 0.875 13 K CB 1.351 33.947 32.500 0.159 0.000 1.106 13 K HN 0.745 nan 8.250 nan 0.000 0.450 14 A N 5.105 127.953 122.820 0.047 0.000 2.488 14 A HA 0.189 4.509 4.320 -0.000 0.000 0.249 14 A C 0.564 178.169 177.584 0.035 0.000 1.083 14 A CA -0.160 51.898 52.037 0.034 0.000 0.768 14 A CB -0.006 19.004 19.000 0.017 0.000 1.017 14 A HN 0.929 nan 8.150 nan 0.000 0.496 15 L N 1.469 122.713 121.223 0.036 0.000 2.640 15 L HA 0.236 4.576 4.340 -0.000 0.000 0.230 15 L C 0.738 177.617 176.870 0.015 0.000 1.123 15 L CA 0.231 55.086 54.840 0.026 0.000 0.900 15 L CB -0.397 41.684 42.059 0.036 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.209 117.999 120.200 0.013 0.000 2.437 16 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 16 E C -1.515 175.088 176.600 0.005 0.000 1.044 16 E CA -0.991 55.414 56.400 0.008 0.000 0.826 16 E CB 1.000 30.705 29.700 0.008 0.000 1.358 16 E HN -0.229 nan 8.360 nan 0.000 0.459 17 D N -0.012 120.389 120.400 0.002 0.000 2.378 17 D HA 0.299 4.939 4.640 -0.000 0.000 0.238 17 D C 0.992 177.291 176.300 -0.002 0.000 1.180 17 D CA 1.842 55.842 54.000 -0.000 0.000 0.895 17 D CB 0.786 41.585 40.800 -0.001 0.000 1.192 17 D HN 0.859 nan 8.370 nan 0.000 0.438 18 G N 0.099 108.895 108.800 -0.006 0.000 2.160 18 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 18 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 18 G C 0.322 175.213 174.900 -0.015 0.000 1.008 18 G CA 0.168 45.262 45.100 -0.011 0.000 0.724 18 G HN 0.454 nan 8.290 nan 0.000 0.514 19 V N 0.919 120.825 119.914 -0.013 0.000 2.740 19 V HA 0.221 4.340 4.120 -0.000 0.000 0.303 19 V C 0.636 176.708 176.094 -0.037 0.000 1.054 19 V CA -0.085 62.204 62.300 -0.019 0.000 1.106 19 V CB 1.179 32.996 31.823 -0.009 0.000 0.957 19 V HN 0.440 nan 8.190 nan 0.000 0.486 20 N N 2.924 121.592 118.700 -0.054 0.000 2.372 20 N HA 0.440 5.180 4.740 -0.000 0.000 0.285 20 N C -1.190 174.253 175.510 -0.111 0.000 1.008 20 N CA -0.381 52.612 53.050 -0.094 0.000 0.880 20 N CB 2.326 40.744 38.487 -0.114 0.000 1.239 20 N HN 0.357 nan 8.380 nan 0.000 0.484 21 V N 4.061 123.903 119.914 -0.120 0.000 2.347 21 V HA 0.470 4.590 4.120 -0.000 0.000 0.280 21 V C 0.178 176.156 176.094 -0.193 0.000 1.021 21 V CA -0.515 61.713 62.300 -0.120 0.000 0.847 21 V CB 1.038 32.820 31.823 -0.068 0.000 0.990 21 V HN 0.512 nan 8.190 nan 0.000 0.444 22 I N 3.957 124.365 120.570 -0.269 0.000 2.389 22 I HA 0.553 4.723 4.170 -0.000 0.000 0.288 22 I C 0.836 176.737 176.117 -0.360 0.000 0.999 22 I CA -0.236 60.781 61.300 -0.472 0.000 1.129 22 I CB 1.849 39.343 38.000 -0.842 0.000 1.288 22 I HN 0.689 nan 8.210 nan 0.000 0.444 23 G N 6.862 115.436 108.800 -0.378 0.000 2.339 23 G HA2 0.561 4.521 3.960 -0.000 0.000 0.287 23 G HA3 0.561 4.521 3.960 -0.000 0.000 0.287 23 G C -0.796 173.904 174.900 -0.333 0.000 1.163 23 G CA -0.339 44.576 45.100 -0.309 0.000 0.872 23 G HN 0.265 nan 8.290 nan 0.000 0.464 24 L N 2.072 123.302 121.223 0.013 0.000 2.307 24 L HA 0.378 4.718 4.340 -0.000 0.000 0.282 24 L C 1.274 178.322 176.870 0.297 0.000 1.051 24 L CA -0.554 54.393 54.840 0.178 0.000 0.804 24 L CB 1.532 43.713 42.059 0.204 0.000 1.197 24 L HN 0.665 nan 8.230 nan 0.000 0.431 25 T N 0.402 115.165 114.554 0.349 0.000 2.928 25 T HA 0.180 4.530 4.350 -0.000 0.000 0.305 25 T C 0.418 175.234 174.700 0.194 0.000 1.035 25 T CA -0.571 61.728 62.100 0.332 0.000 1.145 25 T CB 0.358 69.379 68.868 0.256 0.000 0.963 25 T HN 0.568 nan 8.240 nan 0.000 0.545 26 R N 1.621 122.210 120.500 0.148 0.000 2.643 26 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 26 R C 0.856 177.185 176.300 0.050 0.000 1.061 26 R CA 1.010 57.153 56.100 0.071 0.000 1.107 26 R CB -0.310 30.004 30.300 0.023 0.000 0.999 26 R HN 1.208 nan 8.270 nan 0.000 0.460 27 G N 0.832 109.649 108.800 0.029 0.000 2.362 27 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.517 27 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.517 27 G C 0.148 175.061 174.900 0.022 0.000 1.256 27 G CA -0.117 44.995 45.100 0.019 0.000 1.027 27 G HN 0.723 nan 8.290 nan 0.000 0.491 28 A N -0.727 122.104 122.820 0.018 0.000 1.972 28 A HA 0.278 4.598 4.320 -0.000 0.000 0.219 28 A C 1.105 178.703 177.584 0.022 0.000 1.169 28 A CA 2.575 54.622 52.037 0.016 0.000 0.635 28 A CB -0.392 18.614 19.000 0.012 0.000 0.810 28 A HN 0.889 nan 8.150 nan 0.000 0.446 29 D N -0.632 119.787 120.400 0.032 0.000 2.175 29 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 29 D C -0.875 175.459 176.300 0.056 0.000 1.047 29 D CA 0.216 54.239 54.000 0.038 0.000 0.883 29 D CB 1.006 41.833 40.800 0.044 0.000 1.180 29 D HN -0.012 nan 8.370 nan 0.000 0.438 30 T N 4.244 118.828 114.554 0.050 0.000 3.053 30 T HA 0.418 4.768 4.350 -0.000 0.000 0.363 30 T C -0.029 174.709 174.700 0.063 0.000 1.239 30 T CA -0.810 61.334 62.100 0.073 0.000 1.071 30 T CB 0.247 69.153 68.868 0.062 0.000 1.089 30 T HN 0.392 nan 8.240 nan 0.000 0.527 31 R N 0.842 121.406 120.500 0.107 0.000 2.930 31 R HA 0.753 5.093 4.340 -0.000 0.000 0.257 31 R C -1.226 175.232 176.300 0.264 0.000 1.107 31 R CA -0.997 55.149 56.100 0.077 0.000 0.999 31 R CB 0.921 31.256 30.300 0.059 0.000 1.209 31 R HN 0.086 nan 8.270 nan 0.000 0.486 32 F N 1.803 121.768 119.950 0.024 0.000 2.412 32 F HA 0.208 4.734 4.527 -0.000 0.000 0.348 32 F C 1.251 177.070 175.800 0.031 0.000 1.102 32 F CA -0.854 57.132 58.000 -0.023 0.000 1.196 32 F CB 0.944 39.917 39.000 -0.046 0.000 1.144 32 F HN 0.834 nan 8.300 nan 0.000 0.541 33 H N -0.760 118.457 119.070 0.245 0.000 2.885 33 H HA 0.255 4.811 4.556 -0.000 0.000 0.260 33 H C -0.409 175.031 175.328 0.188 0.000 0.985 33 H CA 0.203 56.358 56.048 0.178 0.000 1.210 33 H CB 0.239 30.089 29.762 0.147 0.000 1.466 33 H HN 0.573 nan 8.280 nan 0.000 0.493 34 H N -0.448 118.463 119.070 -0.263 0.000 3.112 34 H HA 0.508 5.064 4.556 -0.000 0.000 0.347 34 H C -1.738 173.452 175.328 -0.231 0.000 1.188 34 H CA -0.636 55.340 56.048 -0.121 0.000 1.240 34 H CB 1.986 31.767 29.762 0.031 0.000 1.920 34 H HN 0.161 nan 8.280 nan 0.000 0.535 35 S N 3.193 118.350 115.700 -0.906 0.000 2.707 35 S HA 0.292 4.762 4.470 -0.000 0.000 0.312 35 S C -1.120 173.031 174.600 -0.748 0.000 1.116 35 S CA -0.691 57.118 58.200 -0.652 0.000 1.078 35 S CB 0.817 63.782 63.200 -0.392 0.000 0.997 35 S HN 0.625 nan 8.310 nan 0.000 0.477 36 E N 3.566 123.531 120.200 -0.391 0.000 2.130 36 E HA 0.256 4.606 4.350 -0.000 0.000 0.284 36 E C -0.460 176.087 176.600 -0.088 0.000 1.018 36 E CA -0.260 56.081 56.400 -0.099 0.000 0.817 36 E CB 0.639 30.401 29.700 0.103 0.000 1.078 36 E HN 0.528 nan 8.360 nan 0.000 0.396 37 K N 5.203 125.563 120.400 -0.067 0.000 2.276 37 K HA 0.263 4.583 4.320 -0.000 0.000 0.285 37 K C -0.822 175.766 176.600 -0.020 0.000 1.062 37 K CA -0.379 55.879 56.287 -0.047 0.000 0.918 37 K CB 0.388 32.864 32.500 -0.042 0.000 1.055 37 K HN 0.564 nan 8.250 nan 0.000 0.477 38 L N 4.228 125.439 121.223 -0.019 0.000 2.296 38 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 38 L C -0.150 176.717 176.870 -0.005 0.000 1.023 38 L CA -0.995 53.841 54.840 -0.008 0.000 0.812 38 L CB 1.560 43.616 42.059 -0.005 0.000 1.223 38 L HN 0.656 nan 8.230 nan 0.000 0.421 39 D N 2.214 122.613 120.400 -0.002 0.000 2.348 39 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 39 D C 0.019 176.321 176.300 0.003 0.000 1.110 39 D CA -0.491 53.509 54.000 -0.000 0.000 0.967 39 D CB 1.245 42.044 40.800 -0.001 0.000 1.139 39 D HN 0.276 nan 8.370 nan 0.000 0.466 40 K N 0.099 120.501 120.400 0.003 0.000 2.504 40 K HA 0.085 4.405 4.320 -0.000 0.000 0.278 40 K C 0.928 177.530 176.600 0.005 0.000 1.025 40 K CA 1.008 57.298 56.287 0.005 0.000 1.093 40 K CB -0.079 32.422 32.500 0.002 0.000 0.873 40 K HN 0.653 nan 8.250 nan 0.000 0.483 41 G N 3.104 111.909 108.800 0.009 0.000 2.268 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.240 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.240 41 G C -0.252 174.655 174.900 0.011 0.000 1.010 41 G CA 0.144 45.249 45.100 0.008 0.000 0.618 41 G HN 0.700 nan 8.290 nan 0.000 0.516 42 E N 0.300 120.506 120.200 0.009 0.000 2.413 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 42 E C -0.053 176.556 176.600 0.015 0.000 1.015 42 E CA 0.059 56.465 56.400 0.009 0.000 0.916 42 E CB 1.713 31.416 29.700 0.005 0.000 0.947 42 E HN 0.172 nan 8.360 nan 0.000 0.440 43 V N 3.834 123.755 119.914 0.012 0.000 2.513 43 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 43 V C -0.600 175.494 176.094 0.001 0.000 1.035 43 V CA -0.810 61.499 62.300 0.016 0.000 0.889 43 V CB 1.542 33.378 31.823 0.022 0.000 0.988 43 V HN 0.425 nan 8.190 nan 0.000 0.440 44 L N 6.075 127.298 121.223 -0.001 0.000 2.362 44 L HA 0.722 5.062 4.340 -0.000 0.000 0.275 44 L C -0.968 175.888 176.870 -0.022 0.000 0.998 44 L CA 0.017 54.847 54.840 -0.016 0.000 0.820 44 L CB 1.654 43.706 42.059 -0.011 0.000 1.270 44 L HN 0.567 nan 8.230 nan 0.000 0.415 45 I N 5.288 125.825 120.570 -0.054 0.000 2.355 45 I HA 0.759 4.929 4.170 -0.000 0.000 0.288 45 I C -0.218 175.841 176.117 -0.097 0.000 0.999 45 I CA -0.153 61.097 61.300 -0.083 0.000 1.163 45 I CB 1.661 39.538 38.000 -0.205 0.000 1.316 45 I HN 0.719 nan 8.210 nan 0.000 0.454 46 A N 5.917 128.710 122.820 -0.045 0.000 2.374 46 A HA 0.702 5.022 4.320 -0.000 0.000 0.305 46 A C -0.715 176.821 177.584 -0.080 0.000 1.053 46 A CA -0.636 51.360 52.037 -0.068 0.000 0.726 46 A CB 1.185 20.140 19.000 -0.075 0.000 1.229 46 A HN 0.652 nan 8.150 nan 0.000 0.431 47 Q N 0.638 120.402 119.800 -0.059 0.000 2.260 47 Q HA 0.491 4.830 4.340 -0.000 0.000 0.238 47 Q C -1.106 174.815 176.000 -0.131 0.000 0.948 47 Q CA -0.368 55.412 55.803 -0.040 0.000 0.895 47 Q CB 1.085 29.853 28.738 0.050 0.000 1.218 47 Q HN 0.650 nan 8.270 nan 0.000 0.470 48 F N 0.844 120.848 119.950 0.090 0.000 2.459 48 F HA 0.229 4.756 4.527 -0.000 0.000 0.346 48 F C 1.038 176.875 175.800 0.062 0.000 1.128 48 F CA 0.098 58.141 58.000 0.071 0.000 1.268 48 F CB 0.879 39.908 39.000 0.049 0.000 1.161 48 F HN 0.507 nan 8.300 nan 0.000 0.583 49 T N -2.261 112.446 114.554 0.256 0.000 2.731 49 T HA 0.247 4.597 4.350 -0.000 0.000 0.300 49 T C 0.687 175.425 174.700 0.064 0.000 1.283 49 T CA -0.723 61.460 62.100 0.138 0.000 1.005 49 T CB 1.308 70.254 68.868 0.131 0.000 1.420 49 T HN 0.629 nan 8.240 nan 0.000 0.503 50 E N -0.163 120.020 120.200 -0.029 0.000 2.130 50 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 50 E C 1.312 177.708 176.600 -0.340 0.000 0.998 50 E CA 1.973 58.244 56.400 -0.214 0.000 0.806 50 E CB -0.230 29.259 29.700 -0.352 0.000 0.738 50 E HN 0.764 nan 8.360 nan 0.000 0.459 51 H N -1.609 117.449 119.070 -0.020 0.000 2.562 51 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 51 H C -0.248 175.085 175.328 0.008 0.000 0.959 51 H CA 0.879 56.868 56.048 -0.099 0.000 1.204 51 H CB 0.896 30.483 29.762 -0.291 0.000 1.430 51 H HN -0.100 nan 8.280 nan 0.000 0.545 52 T N -0.130 114.562 114.554 0.231 0.000 2.864 52 T HA 0.211 4.561 4.350 -0.000 0.000 0.299 52 T C 0.471 175.368 174.700 0.329 0.000 1.011 52 T CA -0.485 61.839 62.100 0.373 0.000 0.975 52 T CB 1.398 70.521 68.868 0.424 0.000 0.962 52 T HN 0.285 nan 8.240 nan 0.000 0.448 53 S N 0.940 116.788 115.700 0.247 0.000 2.603 53 S HA 0.648 5.118 4.470 -0.000 0.000 0.232 53 S C 0.479 175.120 174.600 0.068 0.000 1.016 53 S CA -0.332 57.930 58.200 0.104 0.000 0.976 53 S CB 0.494 63.696 63.200 0.003 0.000 0.921 53 S HN 0.866 nan 8.310 nan 0.000 0.516 54 A N 0.956 123.924 122.820 0.247 0.000 2.549 54 A HA 0.796 5.116 4.320 -0.000 0.000 0.297 54 A C -1.315 176.431 177.584 0.271 0.000 1.061 54 A CA -0.747 51.440 52.037 0.250 0.000 0.690 54 A CB 1.104 20.185 19.000 0.135 0.000 1.287 54 A HN 0.394 nan 8.150 nan 0.000 0.402 55 I N 1.184 121.906 120.570 0.253 0.000 2.498 55 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 55 I C -0.258 175.888 176.117 0.049 0.000 1.032 55 I CA -0.520 60.840 61.300 0.100 0.000 1.073 55 I CB 2.294 40.320 38.000 0.044 0.000 1.251 55 I HN 0.698 nan 8.210 nan 0.000 0.426 56 K N 5.250 125.634 120.400 -0.028 0.000 2.221 56 K HA 0.703 5.023 4.320 -0.000 0.000 0.258 56 K C -1.478 175.082 176.600 -0.066 0.000 0.944 56 K CA -0.550 55.723 56.287 -0.024 0.000 0.823 56 K CB 1.961 34.454 32.500 -0.011 0.000 1.113 56 K HN 0.386 nan 8.250 nan 0.000 0.431 57 V N 4.831 124.725 119.914 -0.034 0.000 2.417 57 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 57 V C -0.293 175.786 176.094 -0.025 0.000 1.024 57 V CA -0.786 61.489 62.300 -0.041 0.000 0.861 57 V CB 1.360 33.167 31.823 -0.026 0.000 0.985 57 V HN 0.756 nan 8.190 nan 0.000 0.436 58 R N 2.914 123.393 120.500 -0.034 0.000 2.514 58 R HA 0.763 5.103 4.340 -0.000 0.000 0.301 58 R C 0.266 176.559 176.300 -0.012 0.000 0.962 58 R CA -0.055 56.037 56.100 -0.014 0.000 0.882 58 R CB 1.990 32.283 30.300 -0.012 0.000 1.143 58 R HN 1.116 nan 8.270 nan 0.000 0.452 59 G N 1.864 110.664 108.800 -0.000 0.000 2.612 59 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 59 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 59 G C -1.182 173.724 174.900 0.010 0.000 1.274 59 G CA -0.960 44.142 45.100 0.003 0.000 0.849 59 G HN 0.515 nan 8.290 nan 0.000 0.595 60 K N 0.294 120.703 120.400 0.015 0.000 2.349 60 K HA 0.603 4.923 4.320 -0.000 0.000 0.289 60 K C 0.347 176.968 176.600 0.035 0.000 1.064 60 K CA 0.491 56.793 56.287 0.025 0.000 0.947 60 K CB 0.202 32.716 32.500 0.024 0.000 1.007 60 K HN 1.540 nan 8.250 nan 0.000 0.478 61 A N 4.131 126.980 122.820 0.048 0.000 2.594 61 A HA 0.326 4.646 4.320 -0.000 0.000 0.295 61 A C -2.170 175.484 177.584 0.117 0.000 1.071 61 A CA -0.740 51.337 52.037 0.068 0.000 0.685 61 A CB 0.832 19.852 19.000 0.033 0.000 1.285 61 A HN 0.712 nan 8.150 nan 0.000 0.405 62 Y N 1.566 121.868 120.300 0.003 0.000 2.328 62 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 62 Y C -0.800 175.104 175.900 0.007 0.000 1.008 62 Y CA -0.713 57.390 58.100 0.006 0.000 1.129 62 Y CB 0.823 39.287 38.460 0.006 0.000 1.185 62 Y HN 0.529 nan 8.280 nan 0.000 0.476 63 I N 6.365 126.651 120.570 -0.473 0.000 2.465 63 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 63 I C -1.034 174.795 176.117 -0.479 0.000 1.014 63 I CA -0.798 60.300 61.300 -0.336 0.000 1.093 63 I CB 2.019 39.920 38.000 -0.164 0.000 1.267 63 I HN 0.540 nan 8.210 nan 0.000 0.431 64 Q N 4.522 124.134 119.800 -0.314 0.000 2.333 64 Q HA 0.639 4.979 4.340 -0.000 0.000 0.267 64 Q C -0.439 175.466 176.000 -0.157 0.000 1.012 64 Q CA -0.800 54.866 55.803 -0.229 0.000 0.824 64 Q CB 2.680 31.334 28.738 -0.141 0.000 1.290 64 Q HN 0.774 nan 8.270 nan 0.000 0.449 65 T N -2.425 112.033 114.554 -0.160 0.000 2.716 65 T HA 0.370 4.720 4.350 -0.000 0.000 0.286 65 T C 0.579 175.132 174.700 -0.244 0.000 1.052 65 T CA -0.907 61.067 62.100 -0.210 0.000 1.024 65 T CB 1.400 70.173 68.868 -0.159 0.000 1.349 65 T HN 0.654 nan 8.240 nan 0.000 0.525 66 R N -0.620 119.656 120.500 -0.374 0.000 2.193 66 R HA -0.091 4.248 4.340 -0.000 0.000 0.229 66 R C 1.171 177.301 176.300 -0.283 0.000 1.110 66 R CA 1.386 57.255 56.100 -0.386 0.000 0.988 66 R CB -0.302 29.682 30.300 -0.526 0.000 0.871 66 R HN 0.651 nan 8.270 nan 0.000 0.458 67 H N -1.522 117.514 119.070 -0.056 0.000 2.586 67 H HA 0.353 4.908 4.556 -0.000 0.000 0.273 67 H C 0.832 176.138 175.328 -0.036 0.000 0.997 67 H CA 0.752 56.778 56.048 -0.037 0.000 1.177 67 H CB 1.061 30.808 29.762 -0.025 0.000 1.471 67 H HN 0.439 nan 8.280 nan 0.000 0.538 68 G N 0.141 108.955 108.800 0.024 0.000 2.293 68 G HA2 0.073 4.033 3.960 -0.000 0.000 0.282 68 G HA3 0.073 4.033 3.960 -0.000 0.000 0.282 68 G C -1.072 173.798 174.900 -0.050 0.000 1.299 68 G CA -0.373 44.728 45.100 0.002 0.000 1.018 68 G HN 0.370 nan 8.290 nan 0.000 0.478 69 V N -1.510 118.373 119.914 -0.051 0.000 2.919 69 V HA 0.973 5.093 4.120 -0.000 0.000 0.316 69 V C 0.024 176.063 176.094 -0.092 0.000 1.077 69 V CA -0.600 61.617 62.300 -0.139 0.000 0.977 69 V CB 1.711 33.477 31.823 -0.096 0.000 1.039 69 V HN 1.915 nan 8.190 nan 0.000 0.441 70 I N 0.508 120.985 120.570 -0.156 0.000 2.842 70 I HA 0.513 4.683 4.170 -0.000 0.000 0.296 70 I C -1.399 174.682 176.117 -0.059 0.000 1.538 70 I CA -0.293 60.971 61.300 -0.060 0.000 0.994 70 I CB 2.415 40.391 38.000 -0.041 0.000 1.372 70 I HN 0.924 nan 8.210 nan 0.000 0.478 71 E N 3.676 123.890 120.200 0.023 0.000 2.187 71 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 71 E C -0.899 175.720 176.600 0.032 0.000 0.896 71 E CA -0.722 55.711 56.400 0.055 0.000 0.766 71 E CB 2.049 31.815 29.700 0.109 0.000 1.142 71 E HN 0.586 nan 8.360 nan 0.000 0.408 72 S N 2.567 118.283 115.700 0.026 0.000 2.601 72 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 72 S C -0.106 174.511 174.600 0.028 0.000 1.305 72 S CA -0.846 57.366 58.200 0.021 0.000 1.022 72 S CB 1.241 64.448 63.200 0.012 0.000 0.940 72 S HN 0.403 nan 8.310 nan 0.000 0.525 73 E N 0.667 120.880 120.200 0.023 0.000 2.227 73 E HA 0.590 4.939 4.350 -0.000 0.000 0.268 73 E C 0.088 176.699 176.600 0.017 0.000 0.907 73 E CA -1.196 55.217 56.400 0.022 0.000 0.786 73 E CB 1.790 31.502 29.700 0.021 0.000 1.191 73 E HN 0.746 nan 8.360 nan 0.000 0.411 74 G N 0.000 108.809 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925