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 1gtn_1_N 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 0.000 174.730 174.700 0.050 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.882 68.868 0.024 0.000 0.000 6 N N 1.480 120.213 118.700 0.054 0.000 2.455 6 N HA 0.354 5.094 4.740 -0.000 0.000 0.258 6 N C -0.399 175.166 175.510 0.092 0.000 1.158 6 N CA -0.217 52.875 53.050 0.071 0.000 0.893 6 N CB 0.285 38.805 38.487 0.056 0.000 1.173 6 N HN 0.312 nan 8.380 nan 0.000 0.503 7 S N 0.045 115.812 115.700 0.112 0.000 2.603 7 S HA 0.062 4.532 4.470 -0.000 0.000 0.268 7 S C 0.058 174.764 174.600 0.176 0.000 1.317 7 S CA -0.535 57.748 58.200 0.139 0.000 1.012 7 S CB 1.056 64.357 63.200 0.168 0.000 0.926 7 S HN 0.275 nan 8.310 nan 0.000 0.539 8 D N 0.537 121.028 120.400 0.153 0.000 2.364 8 D HA 0.294 4.934 4.640 -0.000 0.000 0.236 8 D C -0.311 176.059 176.300 0.117 0.000 1.221 8 D CA 0.653 54.692 54.000 0.065 0.000 0.891 8 D CB 0.280 41.115 40.800 0.059 0.000 1.190 8 D HN 0.365 nan 8.370 nan 0.000 0.449 9 F N -1.619 118.317 119.950 -0.023 0.000 2.715 9 F HA 0.594 5.121 4.527 -0.000 0.000 0.318 9 F C -1.004 174.715 175.800 -0.135 0.000 1.141 9 F CA -1.212 56.715 58.000 -0.121 0.000 0.950 9 F CB 0.765 39.714 39.000 -0.085 0.000 1.374 9 F HN 0.109 nan 8.300 nan 0.000 0.477 10 V N -0.634 119.326 119.914 0.078 0.000 2.914 10 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 10 V C -1.390 174.778 176.094 0.124 0.000 1.084 10 V CA -1.116 61.172 62.300 -0.019 0.000 0.963 10 V CB 1.374 33.123 31.823 -0.123 0.000 1.025 10 V HN 0.883 nan 8.190 nan 0.000 0.432 11 V N 4.357 124.312 119.914 0.068 0.000 2.417 11 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 11 V C -0.330 175.761 176.094 -0.004 0.000 1.024 11 V CA -0.252 62.088 62.300 0.067 0.000 0.861 11 V CB 1.240 33.123 31.823 0.100 0.000 0.985 11 V HN 0.800 nan 8.190 nan 0.000 0.436 12 I N 4.707 125.282 120.570 0.008 0.000 2.418 12 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 12 I C -0.186 175.959 176.117 0.046 0.000 1.008 12 I CA -0.357 60.947 61.300 0.007 0.000 1.104 12 I CB 1.738 39.731 38.000 -0.012 0.000 1.264 12 I HN 0.502 nan 8.210 nan 0.000 0.438 13 K N 5.763 126.221 120.400 0.096 0.000 2.394 13 K HA 0.742 5.062 4.320 -0.000 0.000 0.260 13 K C -0.538 176.112 176.600 0.084 0.000 0.967 13 K CA -0.580 55.769 56.287 0.103 0.000 0.855 13 K CB 1.443 34.038 32.500 0.158 0.000 1.101 13 K HN 0.729 nan 8.250 nan 0.000 0.433 14 A N 5.032 127.880 122.820 0.046 0.000 2.492 14 A HA 0.195 4.515 4.320 -0.000 0.000 0.254 14 A C 0.498 178.101 177.584 0.032 0.000 1.091 14 A CA -0.177 51.879 52.037 0.033 0.000 0.768 14 A CB -0.041 18.968 19.000 0.016 0.000 1.028 14 A HN 0.924 nan 8.150 nan 0.000 0.498 15 L N 1.602 122.845 121.223 0.033 0.000 2.667 15 L HA 0.257 4.597 4.340 -0.000 0.000 0.232 15 L C 0.753 177.630 176.870 0.012 0.000 1.138 15 L CA 0.278 55.131 54.840 0.021 0.000 0.921 15 L CB -0.479 41.597 42.059 0.029 0.000 1.180 15 L HN 0.967 nan 8.230 nan 0.000 0.487 16 E N -2.256 117.950 120.200 0.011 0.000 2.429 16 E HA 0.234 4.584 4.350 -0.000 0.000 0.280 16 E C -1.620 174.983 176.600 0.004 0.000 1.068 16 E CA -0.919 55.485 56.400 0.006 0.000 0.837 16 E CB 1.121 30.825 29.700 0.007 0.000 1.357 16 E HN -0.226 nan 8.360 nan 0.000 0.455 17 D N -0.103 120.298 120.400 0.002 0.000 2.339 17 D HA 0.376 5.016 4.640 -0.000 0.000 0.245 17 D C 0.779 177.078 176.300 -0.002 0.000 1.115 17 D CA 1.430 55.430 54.000 -0.000 0.000 0.917 17 D CB 1.204 42.004 40.800 -0.000 0.000 1.192 17 D HN 0.862 nan 8.370 nan 0.000 0.428 18 G N 0.365 109.162 108.800 -0.005 0.000 2.198 18 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.257 18 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.257 18 G C 0.293 175.185 174.900 -0.013 0.000 1.042 18 G CA 0.114 45.208 45.100 -0.009 0.000 0.791 18 G HN 0.422 nan 8.290 nan 0.000 0.502 19 V N 0.539 120.445 119.914 -0.013 0.000 2.811 19 V HA 0.228 4.348 4.120 -0.000 0.000 0.302 19 V C 0.797 176.869 176.094 -0.036 0.000 1.063 19 V CA -0.189 62.100 62.300 -0.018 0.000 1.088 19 V CB 1.335 33.152 31.823 -0.010 0.000 0.982 19 V HN 0.448 nan 8.190 nan 0.000 0.485 20 N N 2.405 121.075 118.700 -0.051 0.000 2.407 20 N HA 0.437 5.177 4.740 -0.000 0.000 0.277 20 N C -1.284 174.162 175.510 -0.107 0.000 0.995 20 N CA -0.360 52.637 53.050 -0.088 0.000 0.903 20 N CB 2.218 40.647 38.487 -0.097 0.000 1.218 20 N HN 0.366 nan 8.380 nan 0.000 0.487 21 V N 4.791 124.632 119.914 -0.121 0.000 2.347 21 V HA 0.448 4.568 4.120 -0.000 0.000 0.280 21 V C 0.182 176.152 176.094 -0.206 0.000 1.021 21 V CA -0.500 61.721 62.300 -0.131 0.000 0.847 21 V CB 1.117 32.891 31.823 -0.083 0.000 0.990 21 V HN 0.501 nan 8.190 nan 0.000 0.444 22 I N 4.222 124.625 120.570 -0.279 0.000 2.378 22 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 22 I C 0.854 176.752 176.117 -0.365 0.000 0.992 22 I CA -0.406 60.620 61.300 -0.458 0.000 1.154 22 I CB 1.773 39.287 38.000 -0.809 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.448 23 G N 6.925 115.488 108.800 -0.394 0.000 2.327 23 G HA2 0.532 4.492 3.960 -0.000 0.000 0.302 23 G HA3 0.532 4.492 3.960 -0.000 0.000 0.302 23 G C -0.721 173.972 174.900 -0.345 0.000 1.113 23 G CA -0.345 44.546 45.100 -0.349 0.000 0.921 23 G HN 0.280 nan 8.290 nan 0.000 0.425 24 L N 2.329 123.519 121.223 -0.055 0.000 2.312 24 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 24 L C 1.329 178.343 176.870 0.239 0.000 1.070 24 L CA -0.302 54.602 54.840 0.106 0.000 0.805 24 L CB 1.517 43.658 42.059 0.136 0.000 1.174 24 L HN 0.636 nan 8.230 nan 0.000 0.434 25 T N 0.985 115.718 114.554 0.299 0.000 2.916 25 T HA 0.229 4.579 4.350 -0.000 0.000 0.303 25 T C 0.342 175.162 174.700 0.200 0.000 1.025 25 T CA -0.695 61.599 62.100 0.322 0.000 1.142 25 T CB 0.337 69.361 68.868 0.261 0.000 0.947 25 T HN 0.556 nan 8.240 nan 0.000 0.544 26 R N 1.659 122.261 120.500 0.170 0.000 2.543 26 R HA 0.507 4.847 4.340 -0.000 0.000 0.277 26 R C 0.692 177.028 176.300 0.061 0.000 1.074 26 R CA 0.870 57.025 56.100 0.092 0.000 1.076 26 R CB -0.344 29.989 30.300 0.056 0.000 0.993 26 R HN 1.163 nan 8.270 nan 0.000 0.459 27 G N 1.202 110.027 108.800 0.041 0.000 2.315 27 G HA2 0.027 3.987 3.960 -0.000 0.000 0.296 27 G HA3 0.027 3.987 3.960 -0.000 0.000 0.296 27 G C -0.086 174.832 174.900 0.030 0.000 1.289 27 G CA -0.215 44.902 45.100 0.029 0.000 0.996 27 G HN 0.680 nan 8.290 nan 0.000 0.487 28 A N -0.866 121.968 122.820 0.024 0.000 2.121 28 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 28 A C 0.882 178.484 177.584 0.029 0.000 1.154 28 A CA 2.378 54.428 52.037 0.022 0.000 0.679 28 A CB -0.254 18.756 19.000 0.016 0.000 0.795 28 A HN 0.758 nan 8.150 nan 0.000 0.458 29 D N -1.236 119.189 120.400 0.041 0.000 2.248 29 D HA 0.492 5.132 4.640 -0.000 0.000 0.246 29 D C -1.012 175.330 176.300 0.069 0.000 1.027 29 D CA 0.000 54.029 54.000 0.049 0.000 0.853 29 D CB 1.416 42.246 40.800 0.051 0.000 1.243 29 D HN -0.100 nan 8.370 nan 0.000 0.462 30 T N 3.785 118.380 114.554 0.068 0.000 3.154 30 T HA 0.374 4.724 4.350 -0.000 0.000 0.381 30 T C 0.094 174.858 174.700 0.106 0.000 1.368 30 T CA -0.763 61.395 62.100 0.097 0.000 1.155 30 T CB 0.209 69.128 68.868 0.085 0.000 1.120 30 T HN 0.359 nan 8.240 nan 0.000 0.570 31 R N 0.830 121.415 120.500 0.143 0.000 2.943 31 R HA 0.726 5.066 4.340 -0.000 0.000 0.246 31 R C -1.079 175.425 176.300 0.340 0.000 1.201 31 R CA -0.879 55.311 56.100 0.150 0.000 1.056 31 R CB 0.776 31.130 30.300 0.090 0.000 1.243 31 R HN 0.080 nan 8.270 nan 0.000 0.498 32 F N 1.427 121.399 119.950 0.036 0.000 2.399 32 F HA 0.209 4.736 4.527 -0.000 0.000 0.342 32 F C 1.135 176.968 175.800 0.054 0.000 1.106 32 F CA -0.608 57.389 58.000 -0.004 0.000 1.196 32 F CB 1.033 40.018 39.000 -0.025 0.000 1.163 32 F HN 0.858 nan 8.300 nan 0.000 0.547 33 H N -0.824 118.376 119.070 0.217 0.000 3.440 33 H HA 0.268 4.824 4.556 -0.000 0.000 0.259 33 H C -0.659 174.777 175.328 0.180 0.000 1.120 33 H CA 0.037 56.185 56.048 0.166 0.000 1.191 33 H CB 0.105 29.950 29.762 0.138 0.000 1.537 33 H HN 0.575 nan 8.280 nan 0.000 0.547 34 H N -0.367 118.530 119.070 -0.289 0.000 3.094 34 H HA 0.547 5.103 4.556 0.000 0.000 0.346 34 H C -1.731 173.461 175.328 -0.225 0.000 1.238 34 H CA -0.456 55.515 56.048 -0.129 0.000 1.209 34 H CB 2.002 31.757 29.762 -0.012 0.000 1.911 34 H HN 0.160 nan 8.280 nan 0.000 0.540 35 S N 3.038 118.198 115.700 -0.899 0.000 2.756 35 S HA 0.299 4.769 4.470 -0.000 0.000 0.303 35 S C -1.256 172.925 174.600 -0.697 0.000 1.135 35 S CA -0.680 57.156 58.200 -0.608 0.000 1.066 35 S CB 0.768 63.752 63.200 -0.359 0.000 1.008 35 S HN 0.616 nan 8.310 nan 0.000 0.482 36 E N 3.361 123.337 120.200 -0.373 0.000 2.146 36 E HA 0.429 4.779 4.350 -0.000 0.000 0.282 36 E C -1.061 175.484 176.600 -0.092 0.000 0.989 36 E CA -0.369 55.957 56.400 -0.124 0.000 0.799 36 E CB 0.647 30.391 29.700 0.073 0.000 1.088 36 E HN 0.380 nan 8.360 nan 0.000 0.397 37 K N 3.686 124.048 120.400 -0.064 0.000 2.234 37 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 37 K C -0.727 175.861 176.600 -0.021 0.000 1.038 37 K CA -0.186 56.073 56.287 -0.046 0.000 0.888 37 K CB 0.846 33.321 32.500 -0.041 0.000 1.091 37 K HN 0.477 nan 8.250 nan 0.000 0.467 38 L N 2.934 124.145 121.223 -0.020 0.000 2.329 38 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 38 L C -0.299 176.568 176.870 -0.005 0.000 1.014 38 L CA -0.965 53.869 54.840 -0.009 0.000 0.814 38 L CB 1.632 43.686 42.059 -0.007 0.000 1.257 38 L HN 0.572 nan 8.230 nan 0.000 0.424 39 D N 1.787 122.186 120.400 -0.002 0.000 2.340 39 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 39 D C -0.064 176.237 176.300 0.002 0.000 1.080 39 D CA -0.515 53.485 54.000 -0.001 0.000 0.971 39 D CB 1.302 42.102 40.800 -0.001 0.000 1.137 39 D HN 0.264 nan 8.370 nan 0.000 0.475 40 K N 0.132 120.534 120.400 0.002 0.000 2.453 40 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 40 K C 0.869 177.471 176.600 0.003 0.000 1.045 40 K CA 0.861 57.150 56.287 0.004 0.000 1.059 40 K CB -0.142 32.358 32.500 0.001 0.000 0.901 40 K HN 0.625 nan 8.250 nan 0.000 0.475 41 G N 3.129 111.933 108.800 0.006 0.000 2.254 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 41 G C -0.186 174.720 174.900 0.009 0.000 1.003 41 G CA -0.056 45.047 45.100 0.005 0.000 0.622 41 G HN 0.672 nan 8.290 nan 0.000 0.507 42 E N 0.196 120.401 120.200 0.009 0.000 2.392 42 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 42 E C -0.300 176.309 176.600 0.015 0.000 1.024 42 E CA 0.010 56.416 56.400 0.008 0.000 0.903 42 E CB 1.736 31.439 29.700 0.005 0.000 0.963 42 E HN 0.147 nan 8.360 nan 0.000 0.432 43 V N 4.454 124.376 119.914 0.013 0.000 2.444 43 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 43 V C -0.737 175.359 176.094 0.005 0.000 1.022 43 V CA -0.764 61.548 62.300 0.019 0.000 0.850 43 V CB 1.443 33.280 31.823 0.024 0.000 0.992 43 V HN 0.434 nan 8.190 nan 0.000 0.426 44 L N 6.867 128.092 121.223 0.004 0.000 2.307 44 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 44 L C -0.655 176.208 176.870 -0.012 0.000 1.023 44 L CA 0.107 54.941 54.840 -0.010 0.000 0.810 44 L CB 1.434 43.487 42.059 -0.010 0.000 1.231 44 L HN 0.564 nan 8.230 nan 0.000 0.423 45 I N 5.402 125.950 120.570 -0.036 0.000 2.355 45 I HA 0.719 4.889 4.170 -0.000 0.000 0.288 45 I C -0.219 175.864 176.117 -0.057 0.000 0.999 45 I CA -0.244 61.028 61.300 -0.048 0.000 1.163 45 I CB 1.527 39.436 38.000 -0.151 0.000 1.316 45 I HN 0.750 nan 8.210 nan 0.000 0.454 46 A N 6.026 128.841 122.820 -0.008 0.000 2.393 46 A HA 0.719 5.039 4.320 -0.000 0.000 0.306 46 A C -0.821 176.735 177.584 -0.046 0.000 1.050 46 A CA -0.641 51.370 52.037 -0.044 0.000 0.724 46 A CB 1.331 20.284 19.000 -0.078 0.000 1.248 46 A HN 0.675 nan 8.150 nan 0.000 0.424 47 Q N 0.525 120.299 119.800 -0.043 0.000 2.205 47 Q HA 0.542 4.882 4.340 -0.000 0.000 0.249 47 Q C -1.212 174.686 176.000 -0.170 0.000 0.948 47 Q CA -0.510 55.273 55.803 -0.034 0.000 0.895 47 Q CB 1.301 30.084 28.738 0.075 0.000 1.249 47 Q HN 0.641 nan 8.270 nan 0.000 0.458 48 F N 1.061 121.057 119.950 0.078 0.000 2.471 48 F HA 0.204 4.731 4.527 -0.000 0.000 0.353 48 F C 1.031 176.870 175.800 0.065 0.000 1.113 48 F CA 0.208 58.246 58.000 0.064 0.000 1.262 48 F CB 0.838 39.862 39.000 0.040 0.000 1.146 48 F HN 0.529 nan 8.300 nan 0.000 0.578 49 T N -1.939 112.777 114.554 0.270 0.000 2.654 49 T HA 0.249 4.599 4.350 -0.000 0.000 0.289 49 T C 0.729 175.491 174.700 0.104 0.000 1.062 49 T CA -0.708 61.488 62.100 0.160 0.000 1.041 49 T CB 1.294 70.250 68.868 0.147 0.000 1.417 49 T HN 0.619 nan 8.240 nan 0.000 0.510 50 E N -0.277 119.937 120.200 0.022 0.000 2.153 50 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 50 E C 1.354 177.811 176.600 -0.237 0.000 0.988 50 E CA 1.536 57.858 56.400 -0.130 0.000 0.811 50 E CB -0.183 29.390 29.700 -0.213 0.000 0.746 50 E HN 0.751 nan 8.360 nan 0.000 0.466 51 H N -1.340 117.730 119.070 0.001 0.000 2.547 51 H HA 0.182 4.738 4.556 -0.000 0.000 0.272 51 H C -0.190 175.185 175.328 0.078 0.000 0.971 51 H CA 0.917 56.923 56.048 -0.070 0.000 1.245 51 H CB 0.920 30.504 29.762 -0.297 0.000 1.440 51 H HN -0.098 nan 8.280 nan 0.000 0.540 52 T N -0.249 114.484 114.554 0.298 0.000 2.815 52 T HA 0.219 4.569 4.350 -0.000 0.000 0.289 52 T C 0.450 175.379 174.700 0.382 0.000 1.000 52 T CA -0.420 61.913 62.100 0.389 0.000 0.958 52 T CB 1.410 70.510 68.868 0.386 0.000 0.944 52 T HN 0.281 nan 8.240 nan 0.000 0.442 53 S N 1.004 116.897 115.700 0.321 0.000 2.666 53 S HA 0.657 5.127 4.470 -0.000 0.000 0.239 53 S C 0.424 175.151 174.600 0.212 0.000 1.031 53 S CA -0.242 58.088 58.200 0.216 0.000 1.015 53 S CB 0.528 63.765 63.200 0.061 0.000 0.981 53 S HN 0.874 nan 8.310 nan 0.000 0.547 54 A N 0.824 123.852 122.820 0.347 0.000 2.574 54 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 54 A C -1.398 176.332 177.584 0.243 0.000 1.062 54 A CA -0.712 51.516 52.037 0.318 0.000 0.686 54 A CB 1.099 20.194 19.000 0.158 0.000 1.285 54 A HN 0.391 nan 8.150 nan 0.000 0.403 55 I N 1.100 121.781 120.570 0.185 0.000 2.582 55 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 55 I C -0.335 175.780 176.117 -0.003 0.000 1.066 55 I CA -0.531 60.780 61.300 0.019 0.000 1.053 55 I CB 2.434 40.396 38.000 -0.065 0.000 1.241 55 I HN 0.715 nan 8.210 nan 0.000 0.421 56 K N 5.729 126.084 120.400 -0.074 0.000 2.397 56 K HA 0.698 5.017 4.320 -0.000 0.000 0.253 56 K C -1.799 174.749 176.600 -0.087 0.000 0.932 56 K CA -0.526 55.727 56.287 -0.057 0.000 0.795 56 K CB 2.109 34.580 32.500 -0.049 0.000 1.159 56 K HN 0.407 nan 8.250 nan 0.000 0.424 57 V N 4.698 124.583 119.914 -0.049 0.000 2.370 57 V HA 0.468 4.588 4.120 -0.000 0.000 0.283 57 V C -0.165 175.911 176.094 -0.030 0.000 1.023 57 V CA -0.824 61.446 62.300 -0.050 0.000 0.857 57 V CB 1.217 33.018 31.823 -0.038 0.000 0.985 57 V HN 0.755 nan 8.190 nan 0.000 0.443 58 R N 2.821 123.300 120.500 -0.036 0.000 2.460 58 R HA 0.744 5.084 4.340 -0.000 0.000 0.303 58 R C 0.457 176.751 176.300 -0.011 0.000 0.968 58 R CA 0.241 56.332 56.100 -0.015 0.000 0.889 58 R CB 1.865 32.159 30.300 -0.011 0.000 1.123 58 R HN 1.138 nan 8.270 nan 0.000 0.455 59 G N 1.858 110.658 108.800 0.000 0.000 2.655 59 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.680 59 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.680 59 G C -1.145 173.761 174.900 0.010 0.000 1.302 59 G CA -0.864 44.238 45.100 0.004 0.000 0.872 59 G HN 0.503 nan 8.290 nan 0.000 0.540 60 K N 0.398 120.806 120.400 0.015 0.000 2.284 60 K HA 0.644 4.964 4.320 -0.000 0.000 0.287 60 K C 0.247 176.868 176.600 0.035 0.000 1.081 60 K CA 0.340 56.642 56.287 0.025 0.000 0.910 60 K CB 0.327 32.840 32.500 0.023 0.000 1.088 60 K HN 1.419 nan 8.250 nan 0.000 0.478 61 A N 3.770 126.619 122.820 0.049 0.000 2.587 61 A HA 0.329 4.649 4.320 -0.000 0.000 0.293 61 A C -2.159 175.501 177.584 0.126 0.000 1.087 61 A CA -0.735 51.346 52.037 0.074 0.000 0.692 61 A CB 0.783 19.808 19.000 0.041 0.000 1.291 61 A HN 0.691 nan 8.150 nan 0.000 0.407 62 Y N 1.156 121.456 120.300 -0.000 0.000 2.326 62 Y HA 0.714 5.264 4.550 -0.000 0.000 0.337 62 Y C -0.670 175.233 175.900 0.003 0.000 1.023 62 Y CA -0.605 57.497 58.100 0.003 0.000 1.143 62 Y CB 0.750 39.212 38.460 0.004 0.000 1.183 62 Y HN 0.521 nan 8.280 nan 0.000 0.485 63 I N 6.077 126.373 120.570 -0.457 0.000 2.474 63 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 63 I C -0.878 174.936 176.117 -0.504 0.000 1.005 63 I CA -0.724 60.361 61.300 -0.358 0.000 1.113 63 I CB 1.988 39.882 38.000 -0.176 0.000 1.289 63 I HN 0.532 nan 8.210 nan 0.000 0.436 64 Q N 3.867 123.477 119.800 -0.316 0.000 2.353 64 Q HA 0.681 5.021 4.340 -0.000 0.000 0.268 64 Q C -0.724 175.176 176.000 -0.166 0.000 1.045 64 Q CA -0.770 54.888 55.803 -0.241 0.000 0.811 64 Q CB 2.946 31.602 28.738 -0.136 0.000 1.305 64 Q HN 0.781 nan 8.270 nan 0.000 0.447 65 T N -2.529 111.922 114.554 -0.170 0.000 2.816 65 T HA 0.321 4.671 4.350 -0.000 0.000 0.299 65 T C 0.511 175.061 174.700 -0.251 0.000 1.230 65 T CA -0.851 61.114 62.100 -0.225 0.000 1.007 65 T CB 1.469 70.218 68.868 -0.198 0.000 1.289 65 T HN 0.724 nan 8.240 nan 0.000 0.508 66 R N -0.160 120.120 120.500 -0.366 0.000 2.154 66 R HA -0.186 4.154 4.340 -0.000 0.000 0.248 66 R C 1.085 177.217 176.300 -0.281 0.000 1.155 66 R CA 2.013 57.899 56.100 -0.355 0.000 0.979 66 R CB -0.501 29.531 30.300 -0.447 0.000 0.869 66 R HN 0.731 nan 8.270 nan 0.000 0.452 67 H N -1.093 117.942 119.070 -0.059 0.000 2.526 67 H HA 0.335 4.891 4.556 -0.000 0.000 0.274 67 H C 0.943 176.248 175.328 -0.039 0.000 0.999 67 H CA 0.774 56.798 56.048 -0.041 0.000 1.157 67 H CB 0.570 30.313 29.762 -0.031 0.000 1.407 67 H HN 0.512 nan 8.280 nan 0.000 0.568 68 G N 0.104 108.914 108.800 0.016 0.000 2.316 68 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.349 68 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.349 68 G C -0.934 173.935 174.900 -0.052 0.000 1.274 68 G CA -0.445 44.655 45.100 -0.000 0.000 1.018 68 G HN 0.402 nan 8.290 nan 0.000 0.486 69 V N -1.512 118.370 119.914 -0.055 0.000 2.769 69 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 69 V C 0.193 176.231 176.094 -0.092 0.000 1.058 69 V CA -0.715 61.500 62.300 -0.142 0.000 0.952 69 V CB 1.626 33.383 31.823 -0.109 0.000 1.019 69 V HN 1.581 nan 8.190 nan 0.000 0.445 70 I N 0.932 121.412 120.570 -0.150 0.000 3.066 70 I HA 0.591 4.761 4.170 -0.000 0.000 0.307 70 I C -1.228 174.855 176.117 -0.057 0.000 1.366 70 I CA -0.502 60.763 61.300 -0.058 0.000 0.972 70 I CB 2.720 40.698 38.000 -0.038 0.000 1.307 70 I HN 0.881 nan 8.210 nan 0.000 0.470 71 E N 2.209 122.421 120.200 0.020 0.000 2.234 71 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 71 E C -1.124 175.496 176.600 0.033 0.000 0.877 71 E CA -0.684 55.751 56.400 0.057 0.000 0.758 71 E CB 2.110 31.878 29.700 0.114 0.000 1.170 71 E HN 0.563 nan 8.360 nan 0.000 0.415 72 S N 2.395 118.111 115.700 0.027 0.000 2.565 72 S HA 0.319 4.789 4.470 -0.000 0.000 0.274 72 S C -0.142 174.474 174.600 0.027 0.000 1.309 72 S CA -0.777 57.435 58.200 0.020 0.000 1.043 72 S CB 1.168 64.373 63.200 0.009 0.000 0.939 72 S HN 0.409 nan 8.310 nan 0.000 0.504 73 E N 0.876 121.088 120.200 0.021 0.000 2.187 73 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 73 E C 0.242 176.852 176.600 0.016 0.000 0.896 73 E CA -0.973 55.439 56.400 0.020 0.000 0.766 73 E CB 1.881 31.593 29.700 0.020 0.000 1.142 73 E HN 0.772 nan 8.360 nan 0.000 0.408 74 G N 0.000 108.809 108.800 0.015 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