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_J 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 0.000 174.729 174.700 0.048 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 0.022 0.000 0.000 6 N N 1.032 119.765 118.700 0.056 0.000 2.401 6 N HA 0.305 5.045 4.740 0.000 0.000 0.264 6 N C -0.249 175.317 175.510 0.093 0.000 1.238 6 N CA -0.273 52.821 53.050 0.074 0.000 0.889 6 N CB 0.512 39.034 38.487 0.057 0.000 1.196 6 N HN 0.272 nan 8.380 nan 0.000 0.511 7 S N 0.148 115.913 115.700 0.108 0.000 2.589 7 S HA 0.007 4.477 4.470 0.000 0.000 0.265 7 S C 0.123 174.832 174.600 0.182 0.000 1.342 7 S CA -0.237 58.044 58.200 0.134 0.000 1.005 7 S CB 0.814 64.111 63.200 0.161 0.000 0.909 7 S HN 0.251 nan 8.310 nan 0.000 0.555 8 D N 0.673 121.173 120.400 0.166 0.000 2.390 8 D HA 0.247 4.887 4.640 0.000 0.000 0.236 8 D C -0.348 176.083 176.300 0.219 0.000 1.189 8 D CA 0.820 54.889 54.000 0.116 0.000 0.887 8 D CB 0.319 41.189 40.800 0.116 0.000 1.198 8 D HN 0.389 nan 8.370 nan 0.000 0.444 9 F N -1.251 118.733 119.950 0.057 0.000 2.629 9 F HA 0.587 5.114 4.527 0.000 0.000 0.316 9 F C -0.828 174.936 175.800 -0.060 0.000 1.081 9 F CA -1.189 56.788 58.000 -0.039 0.000 0.954 9 F CB 0.816 39.789 39.000 -0.045 0.000 1.337 9 F HN 0.086 nan 8.300 nan 0.000 0.474 10 V N -0.302 119.660 119.914 0.081 0.000 2.864 10 V HA 0.880 5.001 4.120 0.000 0.000 0.314 10 V C -1.156 175.022 176.094 0.139 0.000 1.073 10 V CA -1.093 61.211 62.300 0.007 0.000 0.956 10 V CB 1.314 33.087 31.823 -0.084 0.000 1.023 10 V HN 0.855 nan 8.190 nan 0.000 0.435 11 V N 4.519 124.482 119.914 0.081 0.000 2.417 11 V HA 0.591 4.711 4.120 0.000 0.000 0.291 11 V C -0.282 175.810 176.094 -0.003 0.000 1.024 11 V CA -0.257 62.089 62.300 0.076 0.000 0.861 11 V CB 1.302 33.189 31.823 0.107 0.000 0.985 11 V HN 0.809 nan 8.190 nan 0.000 0.436 12 I N 4.660 125.235 120.570 0.008 0.000 2.466 12 I HA 0.482 4.652 4.170 0.000 0.000 0.289 12 I C -0.268 175.873 176.117 0.040 0.000 1.026 12 I CA -0.419 60.881 61.300 0.001 0.000 1.078 12 I CB 1.852 39.841 38.000 -0.018 0.000 1.249 12 I HN 0.496 nan 8.210 nan 0.000 0.429 13 K N 5.673 126.124 120.400 0.085 0.000 2.307 13 K HA 0.744 5.064 4.320 0.000 0.000 0.263 13 K C -0.485 176.162 176.600 0.078 0.000 0.973 13 K CA -0.569 55.776 56.287 0.097 0.000 0.846 13 K CB 1.535 34.129 32.500 0.155 0.000 1.100 13 K HN 0.732 nan 8.250 nan 0.000 0.438 14 A N 5.109 127.955 122.820 0.043 0.000 2.488 14 A HA 0.170 4.490 4.320 0.000 0.000 0.249 14 A C 0.586 178.189 177.584 0.033 0.000 1.083 14 A CA -0.097 51.958 52.037 0.030 0.000 0.768 14 A CB -0.026 18.981 19.000 0.012 0.000 1.017 14 A HN 0.924 nan 8.150 nan 0.000 0.496 15 L N 1.453 122.696 121.223 0.033 0.000 2.693 15 L HA 0.233 4.573 4.340 0.000 0.000 0.235 15 L C 0.744 177.622 176.870 0.013 0.000 1.127 15 L CA 0.262 55.117 54.840 0.025 0.000 0.914 15 L CB -0.394 41.686 42.059 0.035 0.000 1.193 15 L HN 0.974 nan 8.230 nan 0.000 0.502 16 E N -2.034 118.173 120.200 0.011 0.000 2.445 16 E HA 0.268 4.618 4.350 0.000 0.000 0.279 16 E C -1.497 175.104 176.600 0.002 0.000 1.018 16 E CA -0.962 55.441 56.400 0.005 0.000 0.816 16 E CB 1.172 30.875 29.700 0.005 0.000 1.356 16 E HN -0.236 nan 8.360 nan 0.000 0.462 17 D N -0.067 120.333 120.400 -0.001 0.000 2.382 17 D HA 0.330 4.970 4.640 0.000 0.000 0.240 17 D C 0.974 177.270 176.300 -0.006 0.000 1.146 17 D CA 1.896 55.894 54.000 -0.003 0.000 0.897 17 D CB 1.045 41.843 40.800 -0.003 0.000 1.197 17 D HN 0.850 nan 8.370 nan 0.000 0.432 18 G N 0.499 109.292 108.800 -0.011 0.000 2.136 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 18 G C 0.334 175.221 174.900 -0.022 0.000 0.989 18 G CA 0.118 45.208 45.100 -0.016 0.000 0.682 18 G HN 0.486 nan 8.290 nan 0.000 0.522 19 V N 1.226 121.128 119.914 -0.020 0.000 2.673 19 V HA 0.187 4.307 4.120 0.000 0.000 0.303 19 V C 0.574 176.639 176.094 -0.048 0.000 1.046 19 V CA -0.003 62.281 62.300 -0.027 0.000 1.126 19 V CB 1.026 32.839 31.823 -0.017 0.000 0.934 19 V HN 0.427 nan 8.190 nan 0.000 0.487 20 N N 3.223 121.883 118.700 -0.066 0.000 2.417 20 N HA 0.384 5.124 4.740 0.000 0.000 0.274 20 N C -0.997 174.435 175.510 -0.129 0.000 0.987 20 N CA -0.378 52.606 53.050 -0.110 0.000 0.912 20 N CB 2.208 40.617 38.487 -0.130 0.000 1.177 20 N HN 0.377 nan 8.380 nan 0.000 0.490 21 V N 4.510 124.340 119.914 -0.139 0.000 2.318 21 V HA 0.396 4.516 4.120 0.000 0.000 0.271 21 V C 0.350 176.315 176.094 -0.214 0.000 1.030 21 V CA -0.519 61.697 62.300 -0.141 0.000 0.844 21 V CB 0.339 32.110 31.823 -0.088 0.000 1.015 21 V HN 0.480 nan 8.190 nan 0.000 0.460 22 I N 4.153 124.547 120.570 -0.294 0.000 2.321 22 I HA 0.517 4.687 4.170 0.000 0.000 0.291 22 I C 0.992 176.894 176.117 -0.357 0.000 0.998 22 I CA -0.268 60.745 61.300 -0.477 0.000 1.227 22 I CB 1.534 39.013 38.000 -0.868 0.000 1.368 22 I HN 0.629 nan 8.210 nan 0.000 0.466 23 G N 6.849 115.423 108.800 -0.376 0.000 2.339 23 G HA2 0.556 4.516 3.960 0.000 0.000 0.287 23 G HA3 0.556 4.516 3.960 0.000 0.000 0.287 23 G C -0.737 174.006 174.900 -0.261 0.000 1.163 23 G CA -0.347 44.575 45.100 -0.296 0.000 0.872 23 G HN 0.292 nan 8.290 nan 0.000 0.464 24 L N 1.854 123.120 121.223 0.072 0.000 2.325 24 L HA 0.411 4.751 4.340 0.000 0.000 0.279 24 L C 1.214 178.294 176.870 0.351 0.000 1.054 24 L CA -0.439 54.544 54.840 0.240 0.000 0.804 24 L CB 1.771 43.968 42.059 0.230 0.000 1.200 24 L HN 0.650 nan 8.230 nan 0.000 0.436 25 T N 0.108 114.877 114.554 0.358 0.000 2.916 25 T HA 0.265 4.615 4.350 0.000 0.000 0.303 25 T C 0.343 175.158 174.700 0.192 0.000 1.025 25 T CA -0.671 61.612 62.100 0.306 0.000 1.142 25 T CB 0.427 69.432 68.868 0.228 0.000 0.947 25 T HN 0.540 nan 8.240 nan 0.000 0.544 26 R N 1.436 122.024 120.500 0.147 0.000 2.643 26 R HA 0.492 4.832 4.340 0.000 0.000 0.270 26 R C 0.852 177.187 176.300 0.058 0.000 1.061 26 R CA 1.119 57.268 56.100 0.083 0.000 1.107 26 R CB -0.361 29.960 30.300 0.034 0.000 0.999 26 R HN 1.207 nan 8.270 nan 0.000 0.460 27 G N 0.855 109.679 108.800 0.040 0.000 2.362 27 G HA2 -0.072 3.888 3.960 0.000 0.000 0.517 27 G HA3 -0.072 3.888 3.960 0.000 0.000 0.517 27 G C 0.175 175.093 174.900 0.030 0.000 1.256 27 G CA -0.134 44.982 45.100 0.027 0.000 1.027 27 G HN 0.738 nan 8.290 nan 0.000 0.491 28 A N -0.624 122.211 122.820 0.024 0.000 2.019 28 A HA 0.301 4.622 4.320 0.000 0.000 0.219 28 A C 1.105 178.705 177.584 0.028 0.000 1.164 28 A CA 2.573 54.623 52.037 0.022 0.000 0.644 28 A CB -0.443 18.567 19.000 0.016 0.000 0.805 28 A HN 1.064 nan 8.150 nan 0.000 0.449 29 D N -1.055 119.367 120.400 0.037 0.000 2.177 29 D HA 0.463 5.103 4.640 0.000 0.000 0.247 29 D C -0.859 175.478 176.300 0.062 0.000 1.063 29 D CA 0.089 54.114 54.000 0.042 0.000 0.867 29 D CB 1.022 41.846 40.800 0.041 0.000 1.168 29 D HN -0.037 nan 8.370 nan 0.000 0.445 30 T N 4.362 118.949 114.554 0.056 0.000 2.963 30 T HA 0.419 4.769 4.350 0.000 0.000 0.343 30 T C -0.255 174.485 174.700 0.067 0.000 1.146 30 T CA -0.766 61.382 62.100 0.080 0.000 1.016 30 T CB 0.254 69.164 68.868 0.070 0.000 1.046 30 T HN 0.443 nan 8.240 nan 0.000 0.496 31 R N 1.074 121.642 120.500 0.113 0.000 2.869 31 R HA 0.700 5.040 4.340 0.000 0.000 0.263 31 R C -1.391 175.071 176.300 0.269 0.000 1.066 31 R CA -0.958 55.187 56.100 0.076 0.000 0.960 31 R CB 0.902 31.230 30.300 0.048 0.000 1.221 31 R HN 0.107 nan 8.270 nan 0.000 0.474 32 F N 1.933 121.905 119.950 0.037 0.000 2.410 32 F HA 0.236 4.763 4.527 0.000 0.000 0.348 32 F C 1.186 177.010 175.800 0.039 0.000 1.106 32 F CA -0.829 57.165 58.000 -0.011 0.000 1.163 32 F CB 1.004 39.978 39.000 -0.043 0.000 1.129 32 F HN 0.824 nan 8.300 nan 0.000 0.516 33 H N -0.635 118.578 119.070 0.238 0.000 2.885 33 H HA 0.262 4.818 4.556 0.000 0.000 0.260 33 H C -0.460 174.977 175.328 0.181 0.000 0.985 33 H CA 0.160 56.309 56.048 0.169 0.000 1.210 33 H CB 0.282 30.125 29.762 0.134 0.000 1.466 33 H HN 0.556 nan 8.280 nan 0.000 0.493 34 H N -0.429 118.427 119.070 -0.356 0.000 3.123 34 H HA 0.492 5.048 4.556 0.000 0.000 0.346 34 H C -1.736 173.427 175.328 -0.274 0.000 1.138 34 H CA -0.685 55.243 56.048 -0.200 0.000 1.273 34 H CB 1.946 31.649 29.762 -0.098 0.000 1.926 34 H HN 0.159 nan 8.280 nan 0.000 0.524 35 S N 3.234 118.415 115.700 -0.865 0.000 2.640 35 S HA 0.290 4.760 4.470 0.000 0.000 0.320 35 S C -0.998 173.153 174.600 -0.749 0.000 1.097 35 S CA -0.656 57.153 58.200 -0.651 0.000 1.092 35 S CB 0.678 63.635 63.200 -0.405 0.000 0.988 35 S HN 0.615 nan 8.310 nan 0.000 0.470 36 E N 3.631 123.587 120.200 -0.406 0.000 2.130 36 E HA 0.367 4.717 4.350 0.000 0.000 0.284 36 E C -0.994 175.542 176.600 -0.107 0.000 1.018 36 E CA -0.366 55.959 56.400 -0.126 0.000 0.817 36 E CB 0.501 30.253 29.700 0.087 0.000 1.078 36 E HN 0.342 nan 8.360 nan 0.000 0.396 37 K N 3.612 123.962 120.400 -0.082 0.000 2.234 37 K HA 0.432 4.752 4.320 0.000 0.000 0.282 37 K C -0.675 175.907 176.600 -0.030 0.000 1.039 37 K CA -0.165 56.086 56.287 -0.060 0.000 0.928 37 K CB 0.848 33.316 32.500 -0.054 0.000 1.039 37 K HN 0.470 nan 8.250 nan 0.000 0.470 38 L N 2.579 123.786 121.223 -0.027 0.000 2.346 38 L HA 0.437 4.777 4.340 0.000 0.000 0.276 38 L C -0.330 176.534 176.870 -0.010 0.000 1.006 38 L CA -1.053 53.779 54.840 -0.014 0.000 0.817 38 L CB 1.744 43.796 42.059 -0.011 0.000 1.272 38 L HN 0.549 nan 8.230 nan 0.000 0.421 39 D N 1.451 121.848 120.400 -0.005 0.000 2.387 39 D HA 0.158 4.798 4.640 0.000 0.000 0.255 39 D C -0.165 176.135 176.300 0.000 0.000 1.081 39 D CA -0.554 53.444 54.000 -0.004 0.000 0.994 39 D CB 1.420 42.218 40.800 -0.003 0.000 1.127 39 D HN 0.295 nan 8.370 nan 0.000 0.513 40 K N -0.009 120.391 120.400 0.001 0.000 2.453 40 K HA 0.192 4.512 4.320 0.000 0.000 0.280 40 K C 0.844 177.446 176.600 0.004 0.000 1.045 40 K CA 0.817 57.106 56.287 0.003 0.000 1.059 40 K CB -0.095 32.406 32.500 0.001 0.000 0.901 40 K HN 0.616 nan 8.250 nan 0.000 0.475 41 G N 3.046 111.851 108.800 0.008 0.000 2.234 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 41 G C -0.267 174.640 174.900 0.012 0.000 0.997 41 G CA 0.070 45.175 45.100 0.008 0.000 0.623 41 G HN 0.680 nan 8.290 nan 0.000 0.514 42 E N 0.025 120.231 120.200 0.010 0.000 2.398 42 E HA 0.464 4.815 4.350 0.000 0.000 0.263 42 E C -0.172 176.437 176.600 0.016 0.000 1.046 42 E CA -0.078 56.328 56.400 0.009 0.000 0.908 42 E CB 1.844 31.546 29.700 0.004 0.000 0.963 42 E HN 0.145 nan 8.360 nan 0.000 0.431 43 V N 3.525 123.447 119.914 0.014 0.000 2.448 43 V HA 0.281 4.401 4.120 0.000 0.000 0.295 43 V C -0.799 175.298 176.094 0.005 0.000 1.025 43 V CA -0.788 61.523 62.300 0.020 0.000 0.859 43 V CB 1.489 33.328 31.823 0.026 0.000 0.988 43 V HN 0.410 nan 8.190 nan 0.000 0.431 44 L N 6.682 127.908 121.223 0.004 0.000 2.341 44 L HA 0.720 5.060 4.340 0.000 0.000 0.278 44 L C -0.851 176.015 176.870 -0.008 0.000 1.005 44 L CA 0.021 54.855 54.840 -0.009 0.000 0.818 44 L CB 1.529 43.581 42.059 -0.012 0.000 1.259 44 L HN 0.564 nan 8.230 nan 0.000 0.418 45 I N 5.403 125.956 120.570 -0.029 0.000 2.382 45 I HA 0.734 4.905 4.170 0.000 0.000 0.285 45 I C -0.219 175.868 176.117 -0.050 0.000 1.007 45 I CA -0.153 61.127 61.300 -0.032 0.000 1.142 45 I CB 1.634 39.553 38.000 -0.135 0.000 1.289 45 I HN 0.696 nan 8.210 nan 0.000 0.453 46 A N 5.827 128.644 122.820 -0.005 0.000 2.356 46 A HA 0.745 5.065 4.320 0.000 0.000 0.310 46 A C -0.613 176.950 177.584 -0.035 0.000 1.075 46 A CA -0.629 51.381 52.037 -0.045 0.000 0.746 46 A CB 1.110 20.059 19.000 -0.085 0.000 1.221 46 A HN 0.657 nan 8.150 nan 0.000 0.443 47 Q N 0.479 120.265 119.800 -0.022 0.000 2.256 47 Q HA 0.497 4.837 4.340 0.000 0.000 0.232 47 Q C -1.160 174.763 176.000 -0.129 0.000 0.965 47 Q CA -0.319 55.494 55.803 0.016 0.000 0.908 47 Q CB 1.035 29.827 28.738 0.091 0.000 1.209 47 Q HN 0.657 nan 8.270 nan 0.000 0.489 48 F N 0.809 120.809 119.950 0.084 0.000 2.418 48 F HA 0.237 4.764 4.527 -0.000 0.000 0.341 48 F C 0.962 176.797 175.800 0.058 0.000 1.120 48 F CA 0.182 58.221 58.000 0.065 0.000 1.232 48 F CB 0.986 40.011 39.000 0.043 0.000 1.175 48 F HN 0.500 nan 8.300 nan 0.000 0.569 49 T N -2.022 112.672 114.554 0.232 0.000 2.754 49 T HA 0.248 4.598 4.350 0.000 0.000 0.296 49 T C 0.709 175.444 174.700 0.058 0.000 1.205 49 T CA -0.751 61.423 62.100 0.124 0.000 1.009 49 T CB 1.354 70.289 68.868 0.112 0.000 1.368 49 T HN 0.638 nan 8.240 nan 0.000 0.509 50 E N -0.126 120.055 120.200 -0.032 0.000 2.097 50 E HA -0.280 4.070 4.350 0.000 0.000 0.196 50 E C 1.350 177.752 176.600 -0.329 0.000 1.000 50 E CA 1.945 58.223 56.400 -0.204 0.000 0.804 50 E CB -0.240 29.260 29.700 -0.334 0.000 0.740 50 E HN 0.768 nan 8.360 nan 0.000 0.454 51 H N -1.573 117.476 119.070 -0.035 0.000 2.562 51 H HA 0.189 4.745 4.556 0.000 0.000 0.267 51 H C -0.241 175.055 175.328 -0.053 0.000 0.959 51 H CA 0.862 56.836 56.048 -0.124 0.000 1.204 51 H CB 0.872 30.447 29.762 -0.312 0.000 1.430 51 H HN -0.101 nan 8.280 nan 0.000 0.545 52 T N -0.153 114.512 114.554 0.184 0.000 2.864 52 T HA 0.204 4.554 4.350 0.000 0.000 0.299 52 T C 0.420 175.327 174.700 0.344 0.000 1.011 52 T CA -0.486 61.806 62.100 0.320 0.000 0.975 52 T CB 1.319 70.385 68.868 0.330 0.000 0.962 52 T HN 0.282 nan 8.240 nan 0.000 0.448 53 S N 1.033 116.925 115.700 0.319 0.000 2.603 53 S HA 0.669 5.139 4.470 0.000 0.000 0.232 53 S C 0.399 175.191 174.600 0.320 0.000 1.016 53 S CA -0.309 58.062 58.200 0.286 0.000 0.976 53 S CB 0.492 63.762 63.200 0.116 0.000 0.921 53 S HN 0.865 nan 8.310 nan 0.000 0.516 54 A N 0.809 123.871 122.820 0.403 0.000 2.574 54 A HA 0.785 5.105 4.320 0.000 0.000 0.297 54 A C -1.480 176.262 177.584 0.263 0.000 1.062 54 A CA -0.715 51.546 52.037 0.373 0.000 0.686 54 A CB 1.045 20.168 19.000 0.204 0.000 1.285 54 A HN 0.389 nan 8.150 nan 0.000 0.403 55 I N 1.323 122.009 120.570 0.194 0.000 2.499 55 I HA 0.425 4.595 4.170 0.000 0.000 0.288 55 I C -0.216 175.908 176.117 0.013 0.000 1.048 55 I CA -0.427 60.885 61.300 0.019 0.000 1.062 55 I CB 2.248 40.184 38.000 -0.106 0.000 1.238 55 I HN 0.683 nan 8.210 nan 0.000 0.426 56 K N 5.601 125.970 120.400 -0.052 0.000 2.182 56 K HA 0.728 5.048 4.320 0.000 0.000 0.262 56 K C -1.513 175.034 176.600 -0.089 0.000 0.957 56 K CA -0.547 55.711 56.287 -0.047 0.000 0.842 56 K CB 1.924 34.397 32.500 -0.045 0.000 1.099 56 K HN 0.388 nan 8.250 nan 0.000 0.438 57 V N 4.991 124.874 119.914 -0.052 0.000 2.409 57 V HA 0.458 4.578 4.120 0.000 0.000 0.291 57 V C -0.384 175.686 176.094 -0.039 0.000 1.020 57 V CA -0.799 61.468 62.300 -0.056 0.000 0.848 57 V CB 1.430 33.229 31.823 -0.040 0.000 0.990 57 V HN 0.762 nan 8.190 nan 0.000 0.430 58 R N 2.976 123.446 120.500 -0.049 0.000 2.494 58 R HA 0.745 5.085 4.340 0.000 0.000 0.305 58 R C 0.239 176.526 176.300 -0.023 0.000 0.959 58 R CA -0.024 56.059 56.100 -0.029 0.000 0.864 58 R CB 2.029 32.310 30.300 -0.032 0.000 1.159 58 R HN 1.105 nan 8.270 nan 0.000 0.446 59 G N 2.052 110.847 108.800 -0.009 0.000 2.603 59 G HA2 -0.202 3.759 3.960 0.000 0.000 0.686 59 G HA3 -0.202 3.759 3.960 0.000 0.000 0.686 59 G C -1.190 173.712 174.900 0.004 0.000 1.286 59 G CA -0.915 44.183 45.100 -0.003 0.000 0.871 59 G HN 0.516 nan 8.290 nan 0.000 0.568 60 K N 0.269 120.675 120.400 0.010 0.000 2.349 60 K HA 0.627 4.947 4.320 0.000 0.000 0.288 60 K C 0.234 176.853 176.600 0.031 0.000 1.058 60 K CA 0.357 56.657 56.287 0.021 0.000 0.953 60 K CB 0.297 32.810 32.500 0.021 0.000 0.997 60 K HN 1.691 nan 8.250 nan 0.000 0.477 61 A N 4.164 127.012 122.820 0.046 0.000 2.594 61 A HA 0.303 4.623 4.320 0.000 0.000 0.295 61 A C -2.199 175.454 177.584 0.116 0.000 1.071 61 A CA -0.766 51.311 52.037 0.067 0.000 0.685 61 A CB 0.813 19.831 19.000 0.031 0.000 1.285 61 A HN 0.723 nan 8.150 nan 0.000 0.405 62 Y N 1.687 121.988 120.300 0.001 0.000 2.328 62 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 62 Y C -0.789 175.115 175.900 0.007 0.000 1.008 62 Y CA -0.801 57.302 58.100 0.005 0.000 1.129 62 Y CB 0.832 39.296 38.460 0.006 0.000 1.185 62 Y HN 0.539 nan 8.280 nan 0.000 0.476 63 I N 6.292 126.569 120.570 -0.488 0.000 2.465 63 I HA 0.350 4.521 4.170 0.000 0.000 0.291 63 I C -1.020 174.784 176.117 -0.521 0.000 1.014 63 I CA -0.799 60.276 61.300 -0.375 0.000 1.093 63 I CB 2.081 39.975 38.000 -0.178 0.000 1.267 63 I HN 0.542 nan 8.210 nan 0.000 0.431 64 Q N 4.364 123.951 119.800 -0.354 0.000 2.333 64 Q HA 0.623 4.963 4.340 0.000 0.000 0.267 64 Q C -0.503 175.400 176.000 -0.162 0.000 1.012 64 Q CA -0.722 54.934 55.803 -0.246 0.000 0.824 64 Q CB 2.732 31.383 28.738 -0.146 0.000 1.290 64 Q HN 0.778 nan 8.270 nan 0.000 0.449 65 T N -2.398 112.056 114.554 -0.166 0.000 2.804 65 T HA 0.351 4.701 4.350 0.000 0.000 0.290 65 T C 0.630 175.181 174.700 -0.247 0.000 1.099 65 T CA -0.898 61.071 62.100 -0.218 0.000 1.011 65 T CB 1.424 70.182 68.868 -0.184 0.000 1.291 65 T HN 0.684 nan 8.240 nan 0.000 0.523 66 R N -0.404 119.873 120.500 -0.372 0.000 2.170 66 R HA -0.152 4.188 4.340 0.000 0.000 0.242 66 R C 1.249 177.408 176.300 -0.234 0.000 1.145 66 R CA 1.693 57.580 56.100 -0.356 0.000 0.984 66 R CB -0.440 29.572 30.300 -0.480 0.000 0.869 66 R HN 0.700 nan 8.270 nan 0.000 0.455 67 H N -1.268 117.767 119.070 -0.059 0.000 2.539 67 H HA 0.332 4.888 4.556 0.000 0.000 0.269 67 H C 0.965 176.272 175.328 -0.036 0.000 0.980 67 H CA 0.794 56.818 56.048 -0.041 0.000 1.152 67 H CB 0.799 30.541 29.762 -0.033 0.000 1.407 67 H HN 0.497 nan 8.280 nan 0.000 0.564 68 G N -0.075 108.741 108.800 0.025 0.000 2.270 68 G HA2 0.067 4.027 3.960 0.000 0.000 0.268 68 G HA3 0.067 4.027 3.960 0.000 0.000 0.268 68 G C -1.057 173.817 174.900 -0.043 0.000 1.312 68 G CA -0.373 44.731 45.100 0.006 0.000 1.050 68 G HN 0.393 nan 8.290 nan 0.000 0.474 69 V N -1.482 118.410 119.914 -0.037 0.000 2.815 69 V HA 0.964 5.084 4.120 0.000 0.000 0.314 69 V C 0.027 176.078 176.094 -0.073 0.000 1.064 69 V CA -0.736 61.495 62.300 -0.114 0.000 0.952 69 V CB 1.706 33.493 31.823 -0.059 0.000 1.020 69 V HN 1.705 nan 8.190 nan 0.000 0.439 70 I N 0.663 121.149 120.570 -0.140 0.000 2.947 70 I HA 0.551 4.721 4.170 0.000 0.000 0.301 70 I C -1.313 174.779 176.117 -0.041 0.000 1.453 70 I CA -0.376 60.896 61.300 -0.048 0.000 0.984 70 I CB 2.598 40.578 38.000 -0.033 0.000 1.333 70 I HN 0.902 nan 8.210 nan 0.000 0.475 71 E N 3.262 123.483 120.200 0.034 0.000 2.210 71 E HA 0.390 4.741 4.350 0.000 0.000 0.266 71 E C -0.960 175.661 176.600 0.035 0.000 0.883 71 E CA -0.664 55.775 56.400 0.064 0.000 0.761 71 E CB 2.049 31.819 29.700 0.116 0.000 1.156 71 E HN 0.580 nan 8.360 nan 0.000 0.412 72 S N 2.440 118.155 115.700 0.026 0.000 2.601 72 S HA 0.347 4.817 4.470 0.000 0.000 0.271 72 S C 0.043 174.658 174.600 0.025 0.000 1.305 72 S CA -0.743 57.469 58.200 0.019 0.000 1.022 72 S CB 1.514 64.719 63.200 0.007 0.000 0.940 72 S HN 0.445 nan 8.310 nan 0.000 0.525 73 E N -0.171 120.041 120.200 0.020 0.000 2.235 73 E HA 0.648 4.998 4.350 0.000 0.000 0.265 73 E C 0.174 176.782 176.600 0.014 0.000 0.940 73 E CA -0.932 55.479 56.400 0.019 0.000 0.819 73 E CB 1.886 31.597 29.700 0.019 0.000 1.206 73 E HN 0.819 nan 8.360 nan 0.000 0.409 74 G N 0.000 108.808 108.800 0.013 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 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925