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_U 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 0.000 174.734 174.700 0.056 0.000 0.000 5 T CA 0.000 62.128 62.100 0.047 0.000 0.000 5 T CB 0.000 68.888 68.868 0.033 0.000 0.000 6 N N 1.289 120.024 118.700 0.057 0.000 2.455 6 N HA 0.363 5.103 4.740 -0.000 0.000 0.258 6 N C -0.335 175.224 175.510 0.082 0.000 1.158 6 N CA -0.250 52.841 53.050 0.068 0.000 0.893 6 N CB 0.294 38.812 38.487 0.051 0.000 1.173 6 N HN 0.255 nan 8.380 nan 0.000 0.503 7 S N 0.144 115.905 115.700 0.102 0.000 2.592 7 S HA 0.033 4.503 4.470 -0.000 0.000 0.271 7 S C -0.064 174.618 174.600 0.137 0.000 1.326 7 S CA -0.493 57.782 58.200 0.123 0.000 1.024 7 S CB 0.850 64.145 63.200 0.159 0.000 0.921 7 S HN 0.310 nan 8.310 nan 0.000 0.527 8 D N 0.891 121.355 120.400 0.107 0.000 2.443 8 D HA 0.199 4.839 4.640 -0.000 0.000 0.234 8 D C -0.262 176.046 176.300 0.014 0.000 1.172 8 D CA 0.686 54.684 54.000 -0.003 0.000 0.878 8 D CB 0.232 41.036 40.800 0.007 0.000 1.204 8 D HN 0.340 nan 8.370 nan 0.000 0.453 9 F N -0.575 119.345 119.950 -0.050 0.000 2.664 9 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 9 F C -0.747 174.957 175.800 -0.160 0.000 1.090 9 F CA -1.273 56.635 58.000 -0.152 0.000 0.978 9 F CB 0.635 39.569 39.000 -0.109 0.000 1.378 9 F HN 0.097 nan 8.300 nan 0.000 0.495 10 V N -0.431 119.551 119.914 0.114 0.000 2.864 10 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 10 V C -1.291 174.918 176.094 0.192 0.000 1.073 10 V CA -1.051 61.283 62.300 0.057 0.000 0.956 10 V CB 1.378 33.148 31.823 -0.088 0.000 1.023 10 V HN 0.848 nan 8.190 nan 0.000 0.435 11 V N 4.995 124.983 119.914 0.124 0.000 2.384 11 V HA 0.578 4.698 4.120 -0.000 0.000 0.287 11 V C -0.261 175.838 176.094 0.008 0.000 1.020 11 V CA -0.223 62.124 62.300 0.079 0.000 0.850 11 V CB 1.171 33.060 31.823 0.109 0.000 0.987 11 V HN 0.808 nan 8.190 nan 0.000 0.436 12 I N 4.773 125.350 120.570 0.011 0.000 2.447 12 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 12 I C -0.239 175.903 176.117 0.043 0.000 1.023 12 I CA -0.443 60.862 61.300 0.009 0.000 1.083 12 I CB 1.839 39.831 38.000 -0.013 0.000 1.245 12 I HN 0.497 nan 8.210 nan 0.000 0.434 13 K N 5.857 126.312 120.400 0.093 0.000 2.367 13 K HA 0.709 5.029 4.320 -0.000 0.000 0.263 13 K C -0.327 176.323 176.600 0.084 0.000 1.000 13 K CA -0.557 55.791 56.287 0.103 0.000 0.891 13 K CB 1.363 33.962 32.500 0.165 0.000 1.117 13 K HN 0.735 nan 8.250 nan 0.000 0.443 14 A N 5.169 128.016 122.820 0.044 0.000 2.548 14 A HA 0.114 4.434 4.320 -0.000 0.000 0.247 14 A C 0.544 178.148 177.584 0.032 0.000 1.067 14 A CA 0.038 52.094 52.037 0.030 0.000 0.757 14 A CB -0.132 18.876 19.000 0.013 0.000 0.996 14 A HN 0.940 nan 8.150 nan 0.000 0.504 15 L N 1.591 122.834 121.223 0.034 0.000 2.640 15 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 15 L C 0.785 177.663 176.870 0.013 0.000 1.123 15 L CA 0.320 55.174 54.840 0.024 0.000 0.900 15 L CB -0.463 41.616 42.059 0.033 0.000 1.146 15 L HN 0.978 nan 8.230 nan 0.000 0.484 16 E N -2.579 117.628 120.200 0.011 0.000 2.429 16 E HA 0.265 4.615 4.350 -0.000 0.000 0.280 16 E C -1.588 175.015 176.600 0.004 0.000 1.068 16 E CA -0.967 55.437 56.400 0.006 0.000 0.837 16 E CB 0.991 30.695 29.700 0.007 0.000 1.357 16 E HN -0.217 nan 8.360 nan 0.000 0.455 17 D N -0.178 120.223 120.400 0.001 0.000 2.344 17 D HA 0.355 4.995 4.640 -0.000 0.000 0.244 17 D C 0.716 177.014 176.300 -0.003 0.000 1.134 17 D CA 1.188 55.188 54.000 -0.001 0.000 0.930 17 D CB 1.202 42.001 40.800 -0.002 0.000 1.175 17 D HN 0.875 nan 8.370 nan 0.000 0.437 18 G N 0.261 109.057 108.800 -0.007 0.000 2.246 18 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.273 18 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.273 18 G C 0.251 175.142 174.900 -0.015 0.000 1.055 18 G CA -0.013 45.081 45.100 -0.011 0.000 0.851 18 G HN 0.401 nan 8.290 nan 0.000 0.500 19 V N 0.704 120.609 119.914 -0.015 0.000 2.637 19 V HA 0.213 4.333 4.120 -0.000 0.000 0.296 19 V C 0.792 176.862 176.094 -0.040 0.000 1.046 19 V CA -0.200 62.088 62.300 -0.021 0.000 1.066 19 V CB 1.222 33.038 31.823 -0.012 0.000 0.968 19 V HN 0.476 nan 8.190 nan 0.000 0.483 20 N N 3.179 121.846 118.700 -0.056 0.000 2.392 20 N HA 0.421 5.161 4.740 -0.000 0.000 0.283 20 N C -1.167 174.276 175.510 -0.112 0.000 1.003 20 N CA -0.477 52.516 53.050 -0.096 0.000 0.892 20 N CB 2.247 40.666 38.487 -0.113 0.000 1.193 20 N HN 0.359 nan 8.380 nan 0.000 0.487 21 V N 4.623 124.462 119.914 -0.125 0.000 2.333 21 V HA 0.413 4.533 4.120 -0.000 0.000 0.274 21 V C 0.216 176.190 176.094 -0.201 0.000 1.028 21 V CA -0.485 61.739 62.300 -0.127 0.000 0.851 21 V CB 0.622 32.397 31.823 -0.080 0.000 1.000 21 V HN 0.514 nan 8.190 nan 0.000 0.456 22 I N 3.889 124.305 120.570 -0.257 0.000 2.377 22 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 22 I C 0.831 176.784 176.117 -0.274 0.000 0.987 22 I CA -0.395 60.661 61.300 -0.406 0.000 1.185 22 I CB 1.822 39.381 38.000 -0.736 0.000 1.341 22 I HN 0.651 nan 8.210 nan 0.000 0.455 23 G N 6.447 115.101 108.800 -0.242 0.000 2.335 23 G HA2 0.602 4.562 3.960 -0.000 0.000 0.316 23 G HA3 0.602 4.562 3.960 -0.000 0.000 0.316 23 G C -0.829 174.127 174.900 0.094 0.000 1.129 23 G CA -0.357 44.722 45.100 -0.035 0.000 0.899 23 G HN 0.237 nan 8.290 nan 0.000 0.448 24 L N 1.787 123.125 121.223 0.191 0.000 2.343 24 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 24 L C 1.337 178.396 176.870 0.314 0.000 1.056 24 L CA -0.545 54.449 54.840 0.257 0.000 0.804 24 L CB 1.560 43.738 42.059 0.198 0.000 1.203 24 L HN 0.666 nan 8.230 nan 0.000 0.440 25 T N -0.081 114.646 114.554 0.289 0.000 2.918 25 T HA 0.309 4.659 4.350 -0.000 0.000 0.302 25 T C 0.317 175.076 174.700 0.099 0.000 1.045 25 T CA -0.692 61.515 62.100 0.179 0.000 1.114 25 T CB 0.557 69.515 68.868 0.150 0.000 0.965 25 T HN 0.529 nan 8.240 nan 0.000 0.540 26 R N 1.088 121.608 120.500 0.034 0.000 2.490 26 R HA 0.531 4.871 4.340 -0.000 0.000 0.280 26 R C 0.797 177.089 176.300 -0.013 0.000 1.077 26 R CA 0.938 57.037 56.100 -0.001 0.000 1.065 26 R CB -0.155 30.118 30.300 -0.045 0.000 1.003 26 R HN 1.190 nan 8.270 nan 0.000 0.470 27 G N 1.201 109.995 108.800 -0.011 0.000 2.318 27 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.367 27 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.367 27 G C 0.230 175.130 174.900 -0.001 0.000 1.260 27 G CA -0.134 44.957 45.100 -0.014 0.000 1.055 27 G HN 0.704 nan 8.290 nan 0.000 0.484 28 A N -0.786 122.033 122.820 -0.001 0.000 1.978 28 A HA 0.196 4.516 4.320 -0.000 0.000 0.220 28 A C 1.118 178.710 177.584 0.013 0.000 1.170 28 A CA 2.661 54.700 52.037 0.004 0.000 0.636 28 A CB -0.384 18.617 19.000 0.002 0.000 0.810 28 A HN 0.767 nan 8.150 nan 0.000 0.448 29 D N -0.762 119.650 120.400 0.020 0.000 2.177 29 D HA 0.452 5.091 4.640 -0.000 0.000 0.247 29 D C -0.877 175.454 176.300 0.051 0.000 1.063 29 D CA 0.179 54.198 54.000 0.032 0.000 0.867 29 D CB 1.142 41.963 40.800 0.035 0.000 1.168 29 D HN -0.021 nan 8.370 nan 0.000 0.445 30 T N 4.088 118.677 114.554 0.059 0.000 3.332 30 T HA 0.280 4.630 4.350 -0.000 0.000 0.385 30 T C 0.320 175.089 174.700 0.116 0.000 1.695 30 T CA -0.720 61.435 62.100 0.092 0.000 1.397 30 T CB 0.143 69.059 68.868 0.080 0.000 1.100 30 T HN 0.333 nan 8.240 nan 0.000 0.669 31 R N 0.489 121.076 120.500 0.145 0.000 2.893 31 R HA 0.687 5.027 4.340 -0.000 0.000 0.245 31 R C -1.085 175.436 176.300 0.367 0.000 1.192 31 R CA -0.819 55.374 56.100 0.155 0.000 1.077 31 R CB 0.776 31.123 30.300 0.078 0.000 1.253 31 R HN 0.028 nan 8.270 nan 0.000 0.505 32 F N 1.672 121.669 119.950 0.079 0.000 2.427 32 F HA 0.207 4.734 4.527 -0.000 0.000 0.352 32 F C 1.279 177.151 175.800 0.120 0.000 1.100 32 F CA -0.807 57.236 58.000 0.070 0.000 1.191 32 F CB 0.909 39.916 39.000 0.011 0.000 1.128 32 F HN 0.838 nan 8.300 nan 0.000 0.533 33 H N -0.269 118.949 119.070 0.246 0.000 2.695 33 H HA 0.232 4.787 4.556 -0.000 0.000 0.267 33 H C -0.339 175.114 175.328 0.208 0.000 0.973 33 H CA 0.305 56.469 56.048 0.193 0.000 1.223 33 H CB 0.421 30.284 29.762 0.167 0.000 1.442 33 H HN 0.526 nan 8.280 nan 0.000 0.478 34 H N -0.200 118.500 119.070 -0.616 0.000 2.996 34 H HA 0.610 5.166 4.556 -0.000 0.000 0.368 34 H C -1.577 173.563 175.328 -0.313 0.000 1.185 34 H CA -0.836 54.965 56.048 -0.412 0.000 1.160 34 H CB 2.425 31.912 29.762 -0.459 0.000 1.820 34 H HN 0.187 nan 8.280 nan 0.000 0.547 35 S N 2.655 117.713 115.700 -1.069 0.000 2.707 35 S HA 0.270 4.740 4.470 -0.000 0.000 0.303 35 S C -1.266 172.823 174.600 -0.852 0.000 1.132 35 S CA -0.614 57.142 58.200 -0.739 0.000 1.046 35 S CB 0.895 63.856 63.200 -0.399 0.000 1.004 35 S HN 0.627 nan 8.310 nan 0.000 0.483 36 E N 3.279 123.216 120.200 -0.438 0.000 2.113 36 E HA 0.391 4.741 4.350 -0.000 0.000 0.273 36 E C -1.000 175.535 176.600 -0.108 0.000 0.924 36 E CA -0.462 55.849 56.400 -0.148 0.000 0.764 36 E CB 0.600 30.321 29.700 0.036 0.000 1.104 36 E HN 0.331 nan 8.360 nan 0.000 0.406 37 K N 3.375 123.728 120.400 -0.079 0.000 2.249 37 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 37 K C -0.619 175.964 176.600 -0.028 0.000 1.033 37 K CA -0.226 56.029 56.287 -0.054 0.000 0.946 37 K CB 0.747 33.221 32.500 -0.044 0.000 1.005 37 K HN 0.470 nan 8.250 nan 0.000 0.469 38 L N 2.059 123.268 121.223 -0.024 0.000 2.370 38 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 38 L C -0.653 176.212 176.870 -0.009 0.000 1.002 38 L CA -1.189 53.644 54.840 -0.013 0.000 0.818 38 L CB 1.980 44.033 42.059 -0.011 0.000 1.325 38 L HN 0.530 nan 8.230 nan 0.000 0.418 39 D N 1.052 121.449 120.400 -0.005 0.000 2.277 39 D HA 0.166 4.805 4.640 -0.000 0.000 0.250 39 D C -0.229 176.071 176.300 -0.001 0.000 1.032 39 D CA -0.566 53.432 54.000 -0.003 0.000 0.947 39 D CB 1.632 42.430 40.800 -0.003 0.000 1.159 39 D HN 0.311 nan 8.370 nan 0.000 0.460 40 K N 0.163 120.563 120.400 0.000 0.000 2.491 40 K HA 0.165 4.485 4.320 -0.000 0.000 0.279 40 K C 0.861 177.462 176.600 0.001 0.000 1.026 40 K CA 0.848 57.136 56.287 0.002 0.000 1.070 40 K CB -0.102 32.399 32.500 0.001 0.000 0.887 40 K HN 0.608 nan 8.250 nan 0.000 0.481 41 G N 2.746 111.549 108.800 0.005 0.000 2.194 41 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 41 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 41 G C -0.360 174.544 174.900 0.005 0.000 0.987 41 G CA 0.116 45.218 45.100 0.003 0.000 0.635 41 G HN 0.681 nan 8.290 nan 0.000 0.520 42 E N 0.012 120.216 120.200 0.006 0.000 2.283 42 E HA 0.504 4.853 4.350 -0.000 0.000 0.278 42 E C -0.340 176.265 176.600 0.008 0.000 1.027 42 E CA -0.532 55.870 56.400 0.003 0.000 0.843 42 E CB 2.273 31.973 29.700 -0.001 0.000 1.062 42 E HN 0.066 nan 8.360 nan 0.000 0.401 43 V N 4.548 124.464 119.914 0.004 0.000 2.347 43 V HA 0.196 4.315 4.120 -0.000 0.000 0.280 43 V C -0.650 175.439 176.094 -0.009 0.000 1.021 43 V CA -0.624 61.680 62.300 0.007 0.000 0.847 43 V CB 1.206 33.036 31.823 0.011 0.000 0.990 43 V HN 0.428 nan 8.190 nan 0.000 0.444 44 L N 7.741 128.958 121.223 -0.009 0.000 2.296 44 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 44 L C -0.564 176.286 176.870 -0.033 0.000 1.023 44 L CA 0.152 54.978 54.840 -0.024 0.000 0.812 44 L CB 1.349 43.396 42.059 -0.020 0.000 1.223 44 L HN 0.544 nan 8.230 nan 0.000 0.421 45 I N 5.541 126.072 120.570 -0.065 0.000 2.355 45 I HA 0.730 4.900 4.170 -0.000 0.000 0.288 45 I C -0.192 175.867 176.117 -0.096 0.000 0.999 45 I CA -0.328 60.912 61.300 -0.100 0.000 1.163 45 I CB 1.528 39.396 38.000 -0.220 0.000 1.316 45 I HN 0.758 nan 8.210 nan 0.000 0.454 46 A N 6.063 128.858 122.820 -0.042 0.000 2.422 46 A HA 0.688 5.007 4.320 -0.000 0.000 0.302 46 A C -0.806 176.740 177.584 -0.063 0.000 1.041 46 A CA -0.628 51.374 52.037 -0.058 0.000 0.708 46 A CB 1.454 20.407 19.000 -0.079 0.000 1.257 46 A HN 0.675 nan 8.150 nan 0.000 0.414 47 Q N 0.455 120.221 119.800 -0.057 0.000 2.193 47 Q HA 0.548 4.888 4.340 -0.000 0.000 0.246 47 Q C -1.159 174.727 176.000 -0.190 0.000 0.959 47 Q CA -0.486 55.288 55.803 -0.048 0.000 0.904 47 Q CB 1.240 30.014 28.738 0.060 0.000 1.238 47 Q HN 0.650 nan 8.270 nan 0.000 0.469 48 F N 0.696 120.695 119.950 0.081 0.000 2.410 48 F HA 0.288 4.815 4.527 -0.000 0.000 0.334 48 F C 1.002 176.840 175.800 0.063 0.000 1.134 48 F CA 0.126 58.164 58.000 0.063 0.000 1.227 48 F CB 1.105 40.127 39.000 0.037 0.000 1.194 48 F HN 0.534 nan 8.300 nan 0.000 0.571 49 T N -2.532 112.182 114.554 0.266 0.000 2.731 49 T HA 0.235 4.585 4.350 -0.000 0.000 0.300 49 T C 0.675 175.437 174.700 0.102 0.000 1.283 49 T CA -0.663 61.534 62.100 0.162 0.000 1.005 49 T CB 1.222 70.183 68.868 0.155 0.000 1.420 49 T HN 0.636 nan 8.240 nan 0.000 0.503 50 E N -0.120 120.113 120.200 0.056 0.000 2.114 50 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 50 E C 1.359 177.803 176.600 -0.261 0.000 1.008 50 E CA 2.112 58.456 56.400 -0.093 0.000 0.810 50 E CB -0.240 29.390 29.700 -0.117 0.000 0.739 50 E HN 0.749 nan 8.360 nan 0.000 0.456 51 H N -1.470 117.570 119.070 -0.050 0.000 2.547 51 H HA 0.188 4.744 4.556 -0.000 0.000 0.272 51 H C -0.079 175.148 175.328 -0.168 0.000 0.971 51 H CA 1.078 57.020 56.048 -0.177 0.000 1.245 51 H CB 0.770 30.332 29.762 -0.333 0.000 1.440 51 H HN -0.091 nan 8.280 nan 0.000 0.540 52 T N 0.119 114.750 114.554 0.129 0.000 2.842 52 T HA 0.200 4.550 4.350 -0.000 0.000 0.308 52 T C 0.564 175.452 174.700 0.313 0.000 1.041 52 T CA -0.352 61.910 62.100 0.269 0.000 0.964 52 T CB 1.100 70.184 68.868 0.360 0.000 0.972 52 T HN 0.319 nan 8.240 nan 0.000 0.460 53 S N 1.277 117.112 115.700 0.225 0.000 2.539 53 S HA 0.647 5.117 4.470 -0.000 0.000 0.221 53 S C 0.458 175.104 174.600 0.077 0.000 0.987 53 S CA -0.337 57.928 58.200 0.110 0.000 0.929 53 S CB 0.397 63.594 63.200 -0.005 0.000 0.832 53 S HN 0.836 nan 8.310 nan 0.000 0.492 54 A N 0.750 123.745 122.820 0.291 0.000 2.566 54 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 54 A C -1.418 176.349 177.584 0.305 0.000 1.059 54 A CA -0.739 51.473 52.037 0.293 0.000 0.691 54 A CB 0.919 20.003 19.000 0.139 0.000 1.282 54 A HN 0.384 nan 8.150 nan 0.000 0.401 55 I N 1.466 122.201 120.570 0.276 0.000 2.465 55 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 55 I C -0.098 176.043 176.117 0.040 0.000 1.014 55 I CA -0.522 60.840 61.300 0.103 0.000 1.093 55 I CB 2.229 40.244 38.000 0.026 0.000 1.267 55 I HN 0.682 nan 8.210 nan 0.000 0.431 56 K N 5.856 126.231 120.400 -0.041 0.000 2.244 56 K HA 0.674 4.994 4.320 -0.000 0.000 0.260 56 K C -1.525 175.026 176.600 -0.081 0.000 0.951 56 K CA -0.520 55.734 56.287 -0.054 0.000 0.826 56 K CB 1.838 34.288 32.500 -0.083 0.000 1.108 56 K HN 0.414 nan 8.250 nan 0.000 0.433 57 V N 5.133 125.020 119.914 -0.045 0.000 2.384 57 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 57 V C -0.129 175.945 176.094 -0.034 0.000 1.020 57 V CA -0.803 61.469 62.300 -0.047 0.000 0.850 57 V CB 1.280 33.084 31.823 -0.030 0.000 0.987 57 V HN 0.740 nan 8.190 nan 0.000 0.436 58 R N 3.164 123.639 120.500 -0.042 0.000 2.387 58 R HA 0.708 5.048 4.340 -0.000 0.000 0.314 58 R C 0.360 176.651 176.300 -0.015 0.000 0.958 58 R CA 0.174 56.261 56.100 -0.022 0.000 0.846 58 R CB 1.831 32.117 30.300 -0.023 0.000 1.147 58 R HN 1.107 nan 8.270 nan 0.000 0.447 59 G N 2.156 110.954 108.800 -0.002 0.000 2.592 59 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.684 59 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.684 59 G C -1.180 173.725 174.900 0.009 0.000 1.291 59 G CA -0.928 44.173 45.100 0.002 0.000 0.891 59 G HN 0.500 nan 8.290 nan 0.000 0.544 60 K N 0.259 120.668 120.400 0.014 0.000 2.349 60 K HA 0.642 4.961 4.320 -0.000 0.000 0.289 60 K C 0.329 176.950 176.600 0.035 0.000 1.064 60 K CA 0.542 56.844 56.287 0.025 0.000 0.947 60 K CB 0.261 32.775 32.500 0.024 0.000 1.007 60 K HN 1.614 nan 8.250 nan 0.000 0.478 61 A N 3.885 126.735 122.820 0.050 0.000 2.612 61 A HA 0.337 4.656 4.320 -0.000 0.000 0.293 61 A C -2.232 175.426 177.584 0.124 0.000 1.075 61 A CA -0.747 51.334 52.037 0.073 0.000 0.680 61 A CB 0.724 19.747 19.000 0.040 0.000 1.279 61 A HN 0.682 nan 8.150 nan 0.000 0.411 62 Y N 0.948 121.249 120.300 0.002 0.000 2.331 62 Y HA 0.743 5.293 4.550 -0.000 0.000 0.338 62 Y C -0.823 175.083 175.900 0.009 0.000 0.992 62 Y CA -0.726 57.377 58.100 0.006 0.000 1.121 62 Y CB 0.923 39.387 38.460 0.006 0.000 1.184 62 Y HN 0.518 nan 8.280 nan 0.000 0.469 63 I N 6.356 126.628 120.570 -0.497 0.000 2.466 63 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 63 I C -0.922 174.912 176.117 -0.471 0.000 1.026 63 I CA -0.659 60.432 61.300 -0.348 0.000 1.078 63 I CB 1.932 39.828 38.000 -0.173 0.000 1.249 63 I HN 0.526 nan 8.210 nan 0.000 0.429 64 Q N 4.442 124.058 119.800 -0.306 0.000 2.316 64 Q HA 0.640 4.980 4.340 -0.000 0.000 0.264 64 Q C -0.582 175.344 176.000 -0.123 0.000 0.987 64 Q CA -0.634 55.047 55.803 -0.204 0.000 0.852 64 Q CB 2.595 31.277 28.738 -0.092 0.000 1.287 64 Q HN 0.763 nan 8.270 nan 0.000 0.448 65 T N -1.962 112.512 114.554 -0.134 0.000 2.864 65 T HA 0.312 4.662 4.350 -0.000 0.000 0.299 65 T C 0.588 175.155 174.700 -0.221 0.000 1.166 65 T CA -0.915 61.075 62.100 -0.184 0.000 1.007 65 T CB 1.502 70.279 68.868 -0.151 0.000 1.219 65 T HN 0.728 nan 8.240 nan 0.000 0.506 66 R N -0.133 120.157 120.500 -0.350 0.000 2.228 66 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176.600 0.016 0.000 0.884 73 E CA -1.031 55.381 56.400 0.020 0.000 0.753 73 E CB 2.200 31.912 29.700 0.020 0.000 1.213 73 E HN 0.778 nan 8.360 nan 0.000 0.432 74 G N 0.000 108.809 108.800 0.014 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