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 1utf_1_F 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 0.000 174.726 174.700 0.043 0.000 0.000 5 T CA 0.000 62.121 62.100 0.034 0.000 0.000 5 T CB 0.000 68.879 68.868 0.018 0.000 0.000 6 N N 1.215 119.947 118.700 0.053 0.000 2.328 6 N HA 0.305 5.045 4.740 0.000 0.000 0.247 6 N C -0.276 175.291 175.510 0.096 0.000 1.165 6 N CA -0.244 52.847 53.050 0.068 0.000 0.873 6 N CB 0.476 38.994 38.487 0.052 0.000 1.125 6 N HN 0.312 nan 8.380 nan 0.000 0.513 7 S N 0.043 115.811 115.700 0.113 0.000 2.600 7 S HA 0.036 4.506 4.470 0.000 0.000 0.265 7 S C 0.079 174.797 174.600 0.196 0.000 1.325 7 S CA -0.397 57.890 58.200 0.145 0.000 1.002 7 S CB 0.924 64.229 63.200 0.174 0.000 0.921 7 S HN 0.224 nan 8.310 nan 0.000 0.554 8 D N 0.745 121.259 120.400 0.191 0.000 2.406 8 D HA 0.220 4.860 4.640 0.000 0.000 0.234 8 D C -0.361 176.066 176.300 0.212 0.000 1.196 8 D CA 0.876 54.967 54.000 0.153 0.000 0.881 8 D CB 0.276 41.155 40.800 0.131 0.000 1.205 8 D HN 0.415 nan 8.370 nan 0.000 0.453 9 F N -1.445 118.504 119.950 -0.001 0.000 2.629 9 F HA 0.655 5.182 4.527 0.000 0.000 0.316 9 F C -1.209 174.518 175.800 -0.123 0.000 1.081 9 F CA -1.057 56.882 58.000 -0.102 0.000 0.954 9 F CB 0.920 39.875 39.000 -0.075 0.000 1.337 9 F HN 0.017 nan 8.300 nan 0.000 0.474 10 V N 1.931 121.832 119.914 -0.022 0.000 2.769 10 V HA 0.626 4.746 4.120 0.000 0.000 0.312 10 V C -0.814 175.324 176.094 0.075 0.000 1.061 10 V CA -0.936 61.313 62.300 -0.085 0.000 0.931 10 V CB 2.049 33.778 31.823 -0.157 0.000 1.010 10 V HN 0.770 nan 8.190 nan 0.000 0.433 11 V N 5.382 125.319 119.914 0.038 0.000 2.398 11 V HA 0.565 4.685 4.120 0.000 0.000 0.286 11 V C -0.489 175.607 176.094 0.002 0.000 1.026 11 V CA -0.319 62.022 62.300 0.069 0.000 0.868 11 V CB 1.483 33.371 31.823 0.108 0.000 0.982 11 V HN 0.664 nan 8.190 nan 0.000 0.443 12 I N 4.861 125.441 120.570 0.016 0.000 2.478 12 I HA 0.459 4.629 4.170 0.000 0.000 0.287 12 I C -0.321 175.822 176.117 0.043 0.000 1.042 12 I CA -0.387 60.918 61.300 0.007 0.000 1.067 12 I CB 1.862 39.852 38.000 -0.017 0.000 1.233 12 I HN 0.475 nan 8.210 nan 0.000 0.431 13 K N 5.643 126.094 120.400 0.085 0.000 2.339 13 K HA 0.749 5.069 4.320 0.000 0.000 0.264 13 K C -0.402 176.244 176.600 0.078 0.000 0.986 13 K CA -0.563 55.781 56.287 0.095 0.000 0.866 13 K CB 1.449 34.038 32.500 0.148 0.000 1.103 13 K HN 0.726 nan 8.250 nan 0.000 0.441 14 A N 5.245 128.091 122.820 0.043 0.000 2.492 14 A HA 0.152 4.472 4.320 0.000 0.000 0.254 14 A C 0.667 178.271 177.584 0.033 0.000 1.091 14 A CA -0.114 51.942 52.037 0.031 0.000 0.768 14 A CB -0.072 18.937 19.000 0.014 0.000 1.028 14 A HN 0.939 nan 8.150 nan 0.000 0.498 15 L N 1.415 122.660 121.223 0.036 0.000 2.607 15 L HA 0.190 4.531 4.340 0.000 0.000 0.228 15 L C 0.762 177.641 176.870 0.015 0.000 1.123 15 L CA 0.353 55.210 54.840 0.027 0.000 0.890 15 L CB -0.483 41.599 42.059 0.038 0.000 1.103 15 L HN 0.955 nan 8.230 nan 0.000 0.468 16 E N -2.414 117.794 120.200 0.012 0.000 2.437 16 E HA 0.302 4.652 4.350 0.000 0.000 0.280 16 E C -1.539 175.063 176.600 0.004 0.000 1.044 16 E CA -1.018 55.386 56.400 0.007 0.000 0.826 16 E CB 0.918 30.622 29.700 0.007 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N -0.076 120.325 120.400 0.001 0.000 2.372 17 D HA 0.357 4.997 4.640 0.000 0.000 0.243 17 D C 0.969 177.267 176.300 -0.004 0.000 1.121 17 D CA 1.610 55.609 54.000 -0.002 0.000 0.898 17 D CB 1.107 41.905 40.800 -0.002 0.000 1.202 17 D HN 0.862 nan 8.370 nan 0.000 0.428 18 G N 0.375 109.170 108.800 -0.008 0.000 2.136 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 18 G C 0.347 175.236 174.900 -0.018 0.000 0.989 18 G CA 0.093 45.185 45.100 -0.013 0.000 0.682 18 G HN 0.478 nan 8.290 nan 0.000 0.522 19 V N 0.972 120.876 119.914 -0.016 0.000 2.740 19 V HA 0.268 4.388 4.120 0.000 0.000 0.303 19 V C 0.598 176.667 176.094 -0.042 0.000 1.054 19 V CA -0.028 62.259 62.300 -0.022 0.000 1.106 19 V CB 1.321 33.136 31.823 -0.013 0.000 0.957 19 V HN 0.430 nan 8.190 nan 0.000 0.486 20 N N 2.546 121.211 118.700 -0.059 0.000 2.346 20 N HA 0.436 5.176 4.740 0.000 0.000 0.289 20 N C -1.293 174.146 175.510 -0.119 0.000 1.027 20 N CA -0.354 52.636 53.050 -0.100 0.000 0.864 20 N CB 2.311 40.726 38.487 -0.120 0.000 1.370 20 N HN 0.354 nan 8.380 nan 0.000 0.481 21 V N 4.328 124.163 119.914 -0.131 0.000 2.328 21 V HA 0.482 4.602 4.120 0.000 0.000 0.278 21 V C 0.197 176.169 176.094 -0.204 0.000 1.021 21 V CA -0.529 61.692 62.300 -0.131 0.000 0.838 21 V CB 0.894 32.669 31.823 -0.080 0.000 0.999 21 V HN 0.487 nan 8.190 nan 0.000 0.447 22 I N 4.063 124.469 120.570 -0.273 0.000 2.362 22 I HA 0.566 4.736 4.170 0.000 0.000 0.289 22 I C 0.874 176.778 176.117 -0.356 0.000 0.994 22 I CA -0.292 60.732 61.300 -0.461 0.000 1.158 22 I CB 1.779 39.296 38.000 -0.805 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.451 23 G N 6.783 115.347 108.800 -0.393 0.000 2.325 23 G HA2 0.585 4.545 3.960 0.000 0.000 0.298 23 G HA3 0.585 4.545 3.960 0.000 0.000 0.298 23 G C -0.783 173.927 174.900 -0.317 0.000 1.134 23 G CA -0.344 44.555 45.100 -0.335 0.000 0.876 23 G HN 0.284 nan 8.290 nan 0.000 0.452 24 L N 1.895 123.141 121.223 0.038 0.000 2.325 24 L HA 0.397 4.737 4.340 0.000 0.000 0.279 24 L C 1.242 178.314 176.870 0.337 0.000 1.054 24 L CA -0.447 54.523 54.840 0.217 0.000 0.804 24 L CB 1.716 43.906 42.059 0.218 0.000 1.200 24 L HN 0.652 nan 8.230 nan 0.000 0.436 25 T N 0.220 114.984 114.554 0.350 0.000 2.888 25 T HA 0.234 4.584 4.350 0.000 0.000 0.301 25 T C 0.356 175.162 174.700 0.177 0.000 1.001 25 T CA -0.651 61.629 62.100 0.300 0.000 1.147 25 T CB 0.342 69.343 68.868 0.223 0.000 0.931 25 T HN 0.558 nan 8.240 nan 0.000 0.541 26 R N 1.719 122.294 120.500 0.126 0.000 2.643 26 R HA 0.486 4.826 4.340 0.000 0.000 0.270 26 R C 0.871 177.190 176.300 0.031 0.000 1.061 26 R CA 1.146 57.280 56.100 0.057 0.000 1.107 26 R CB -0.402 29.900 30.300 0.003 0.000 0.999 26 R HN 1.224 nan 8.270 nan 0.000 0.460 27 G N 0.907 109.718 108.800 0.018 0.000 2.362 27 G HA2 -0.069 3.891 3.960 0.000 0.000 0.517 27 G HA3 -0.069 3.891 3.960 0.000 0.000 0.517 27 G C 0.204 175.114 174.900 0.017 0.000 1.256 27 G CA -0.121 44.984 45.100 0.008 0.000 1.027 27 G HN 0.753 nan 8.290 nan 0.000 0.491 28 A N -0.678 122.149 122.820 0.012 0.000 2.019 28 A HA 0.277 4.597 4.320 0.000 0.000 0.219 28 A C 1.112 178.708 177.584 0.020 0.000 1.164 28 A CA 2.658 54.703 52.037 0.012 0.000 0.644 28 A CB -0.397 18.608 19.000 0.008 0.000 0.805 28 A HN 1.055 nan 8.150 nan 0.000 0.449 29 D N -1.088 119.329 120.400 0.029 0.000 2.168 29 D HA 0.473 5.113 4.640 0.000 0.000 0.246 29 D C -0.948 175.386 176.300 0.056 0.000 1.050 29 D CA 0.059 54.080 54.000 0.036 0.000 0.857 29 D CB 1.109 41.932 40.800 0.038 0.000 1.169 29 D HN -0.057 nan 8.370 nan 0.000 0.453 30 T N 4.313 118.899 114.554 0.052 0.000 3.053 30 T HA 0.446 4.796 4.350 0.000 0.000 0.363 30 T C -0.154 174.589 174.700 0.071 0.000 1.239 30 T CA -0.763 61.383 62.100 0.077 0.000 1.071 30 T CB 0.234 69.140 68.868 0.064 0.000 1.089 30 T HN 0.417 nan 8.240 nan 0.000 0.527 31 R N 0.835 121.407 120.500 0.120 0.000 2.922 31 R HA 0.736 5.076 4.340 0.000 0.000 0.256 31 R C -1.209 175.272 176.300 0.300 0.000 1.138 31 R CA -1.049 55.109 56.100 0.098 0.000 0.995 31 R CB 0.868 31.207 30.300 0.065 0.000 1.226 31 R HN 0.087 nan 8.270 nan 0.000 0.481 32 F N 2.000 121.974 119.950 0.041 0.000 2.427 32 F HA 0.198 4.725 4.527 0.000 0.000 0.352 32 F C 1.254 177.091 175.800 0.062 0.000 1.100 32 F CA -0.799 57.203 58.000 0.004 0.000 1.191 32 F CB 0.879 39.864 39.000 -0.026 0.000 1.128 32 F HN 0.825 nan 8.300 nan 0.000 0.533 33 H N -0.449 118.765 119.070 0.239 0.000 2.855 33 H HA 0.249 4.805 4.556 0.000 0.000 0.259 33 H C -0.438 175.004 175.328 0.189 0.000 0.972 33 H CA 0.227 56.383 56.048 0.181 0.000 1.213 33 H CB 0.323 30.180 29.762 0.159 0.000 1.451 33 H HN 0.560 nan 8.280 nan 0.000 0.484 34 H N -0.405 118.484 119.070 -0.300 0.000 3.123 34 H HA 0.478 5.034 4.556 0.000 0.000 0.346 34 H C -1.731 173.428 175.328 -0.280 0.000 1.138 34 H CA -0.644 55.296 56.048 -0.180 0.000 1.273 34 H CB 1.952 31.672 29.762 -0.071 0.000 1.926 34 H HN 0.173 nan 8.280 nan 0.000 0.524 35 S N 3.308 118.491 115.700 -0.861 0.000 2.640 35 S HA 0.293 4.763 4.470 0.000 0.000 0.320 35 S C -0.987 173.177 174.600 -0.727 0.000 1.097 35 S CA -0.676 57.135 58.200 -0.647 0.000 1.092 35 S CB 0.691 63.641 63.200 -0.417 0.000 0.988 35 S HN 0.616 nan 8.310 nan 0.000 0.470 36 E N 3.719 123.691 120.200 -0.380 0.000 2.130 36 E HA 0.351 4.701 4.350 0.000 0.000 0.284 36 E C -0.913 175.629 176.600 -0.096 0.000 1.018 36 E CA -0.340 55.992 56.400 -0.112 0.000 0.817 36 E CB 0.498 30.256 29.700 0.097 0.000 1.078 36 E HN 0.391 nan 8.360 nan 0.000 0.396 37 K N 3.603 123.958 120.400 -0.075 0.000 2.276 37 K HA 0.392 4.712 4.320 0.000 0.000 0.283 37 K C -0.628 175.957 176.600 -0.025 0.000 1.044 37 K CA -0.082 56.173 56.287 -0.053 0.000 0.944 37 K CB 0.734 33.207 32.500 -0.045 0.000 1.012 37 K HN 0.476 nan 8.250 nan 0.000 0.472 38 L N 2.756 123.965 121.223 -0.023 0.000 2.362 38 L HA 0.407 4.747 4.340 0.000 0.000 0.275 38 L C -0.383 176.482 176.870 -0.007 0.000 0.998 38 L CA -1.054 53.780 54.840 -0.010 0.000 0.820 38 L CB 1.761 43.816 42.059 -0.007 0.000 1.270 38 L HN 0.562 nan 8.230 nan 0.000 0.415 39 D N 1.618 122.016 120.400 -0.003 0.000 2.432 39 D HA 0.180 4.820 4.640 0.000 0.000 0.258 39 D C -0.084 176.217 176.300 0.002 0.000 1.146 39 D CA -0.531 53.468 54.000 -0.002 0.000 1.015 39 D CB 1.212 42.010 40.800 -0.002 0.000 1.107 39 D HN 0.268 nan 8.370 nan 0.000 0.529 40 K N -0.106 120.295 120.400 0.002 0.000 2.472 40 K HA 0.184 4.505 4.320 0.000 0.000 0.280 40 K C 0.924 177.527 176.600 0.004 0.000 1.028 40 K CA 0.952 57.241 56.287 0.004 0.000 1.045 40 K CB -0.013 32.489 32.500 0.002 0.000 0.902 40 K HN 0.608 nan 8.250 nan 0.000 0.478 41 G N 2.974 111.779 108.800 0.008 0.000 2.258 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 41 G C -0.266 174.640 174.900 0.011 0.000 1.006 41 G CA 0.067 45.171 45.100 0.007 0.000 0.620 41 G HN 0.690 nan 8.290 nan 0.000 0.511 42 E N 0.286 120.492 120.200 0.010 0.000 2.415 42 E HA 0.403 4.754 4.350 0.000 0.000 0.262 42 E C -0.174 176.437 176.600 0.017 0.000 1.038 42 E CA 0.226 56.632 56.400 0.010 0.000 0.921 42 E CB 1.681 31.385 29.700 0.006 0.000 0.950 42 E HN 0.196 nan 8.360 nan 0.000 0.438 43 V N 3.782 123.706 119.914 0.016 0.000 2.540 43 V HA 0.279 4.399 4.120 0.000 0.000 0.302 43 V C -0.660 175.442 176.094 0.012 0.000 1.035 43 V CA -0.823 61.491 62.300 0.024 0.000 0.873 43 V CB 1.524 33.365 31.823 0.032 0.000 0.992 43 V HN 0.419 nan 8.190 nan 0.000 0.428 44 L N 6.309 127.540 121.223 0.012 0.000 2.322 44 L HA 0.709 5.049 4.340 0.000 0.000 0.281 44 L C -0.814 176.060 176.870 0.007 0.000 1.014 44 L CA -0.003 54.837 54.840 0.001 0.000 0.815 44 L CB 1.529 43.586 42.059 -0.005 0.000 1.247 44 L HN 0.566 nan 8.230 nan 0.000 0.421 45 I N 5.436 126.003 120.570 -0.006 0.000 2.359 45 I HA 0.704 4.874 4.170 0.000 0.000 0.284 45 I C -0.154 175.954 176.117 -0.015 0.000 1.018 45 I CA -0.083 61.222 61.300 0.009 0.000 1.173 45 I CB 1.498 39.462 38.000 -0.059 0.000 1.326 45 I HN 0.687 nan 8.210 nan 0.000 0.462 46 A N 5.797 128.622 122.820 0.009 0.000 2.371 46 A HA 0.724 5.044 4.320 0.000 0.000 0.311 46 A C -0.570 176.982 177.584 -0.053 0.000 1.068 46 A CA -0.624 51.388 52.037 -0.041 0.000 0.744 46 A CB 1.136 20.092 19.000 -0.074 0.000 1.239 46 A HN 0.642 nan 8.150 nan 0.000 0.435 47 Q N 0.430 120.207 119.800 -0.038 0.000 2.260 47 Q HA 0.456 4.796 4.340 0.000 0.000 0.238 47 Q C -1.203 174.717 176.000 -0.132 0.000 0.948 47 Q CA -0.334 55.461 55.803 -0.013 0.000 0.895 47 Q CB 1.033 29.807 28.738 0.059 0.000 1.218 47 Q HN 0.647 nan 8.270 nan 0.000 0.470 48 F N 0.990 120.992 119.950 0.087 0.000 2.443 48 F HA 0.191 4.718 4.527 0.000 0.000 0.353 48 F C 0.978 176.817 175.800 0.065 0.000 1.101 48 F CA 0.141 58.183 58.000 0.070 0.000 1.226 48 F CB 0.882 39.910 39.000 0.047 0.000 1.140 48 F HN 0.477 nan 8.300 nan 0.000 0.557 49 T N -1.638 113.067 114.554 0.252 0.000 2.696 49 T HA 0.266 4.616 4.350 0.000 0.000 0.291 49 T C 0.810 175.570 174.700 0.101 0.000 1.095 49 T CA -0.755 61.435 62.100 0.151 0.000 1.026 49 T CB 1.324 70.274 68.868 0.136 0.000 1.390 49 T HN 0.593 nan 8.240 nan 0.000 0.513 50 E N -0.210 120.015 120.200 0.043 0.000 2.097 50 E HA -0.267 4.083 4.350 0.000 0.000 0.196 50 E C 1.462 177.915 176.600 -0.245 0.000 1.000 50 E CA 1.835 58.175 56.400 -0.100 0.000 0.804 50 E CB -0.217 29.394 29.700 -0.149 0.000 0.740 50 E HN 0.733 nan 8.360 nan 0.000 0.454 51 H N -1.423 117.625 119.070 -0.035 0.000 2.525 51 H HA 0.148 4.705 4.556 0.000 0.000 0.275 51 H C -0.133 175.175 175.328 -0.033 0.000 0.984 51 H CA 1.004 56.974 56.048 -0.130 0.000 1.264 51 H CB 0.719 30.278 29.762 -0.337 0.000 1.432 51 H HN -0.100 nan 8.280 nan 0.000 0.549 52 T N -0.218 114.466 114.554 0.216 0.000 2.815 52 T HA 0.244 4.594 4.350 0.000 0.000 0.289 52 T C 0.465 175.384 174.700 0.363 0.000 1.000 52 T CA -0.448 61.871 62.100 0.365 0.000 0.958 52 T CB 1.406 70.514 68.868 0.400 0.000 0.944 52 T HN 0.281 nan 8.240 nan 0.000 0.442 53 S N 0.855 116.733 115.700 0.297 0.000 2.603 53 S HA 0.658 5.128 4.470 0.000 0.000 0.232 53 S C 0.451 175.155 174.600 0.174 0.000 1.016 53 S CA -0.347 57.965 58.200 0.186 0.000 0.976 53 S CB 0.509 63.742 63.200 0.055 0.000 0.921 53 S HN 0.891 nan 8.310 nan 0.000 0.516 54 A N 0.781 123.804 122.820 0.338 0.000 2.574 54 A HA 0.798 5.118 4.320 0.000 0.000 0.297 54 A C -1.490 176.272 177.584 0.297 0.000 1.062 54 A CA -0.704 51.536 52.037 0.338 0.000 0.686 54 A CB 1.079 20.184 19.000 0.174 0.000 1.285 54 A HN 0.360 nan 8.150 nan 0.000 0.403 55 I N 1.129 121.842 120.570 0.239 0.000 2.498 55 I HA 0.434 4.604 4.170 0.000 0.000 0.290 55 I C -0.200 175.937 176.117 0.034 0.000 1.032 55 I CA -0.395 60.942 61.300 0.062 0.000 1.073 55 I CB 2.279 40.249 38.000 -0.049 0.000 1.251 55 I HN 0.655 nan 8.210 nan 0.000 0.426 56 K N 5.332 125.712 120.400 -0.033 0.000 2.244 56 K HA 0.709 5.029 4.320 0.000 0.000 0.260 56 K C -1.490 175.067 176.600 -0.071 0.000 0.951 56 K CA -0.583 55.687 56.287 -0.028 0.000 0.826 56 K CB 1.902 34.392 32.500 -0.017 0.000 1.108 56 K HN 0.355 nan 8.250 nan 0.000 0.433 57 V N 5.067 124.958 119.914 -0.039 0.000 2.384 57 V HA 0.452 4.572 4.120 0.000 0.000 0.287 57 V C -0.282 175.795 176.094 -0.028 0.000 1.020 57 V CA -0.804 61.468 62.300 -0.045 0.000 0.850 57 V CB 1.381 33.184 31.823 -0.034 0.000 0.987 57 V HN 0.734 nan 8.190 nan 0.000 0.436 58 R N 3.062 123.540 120.500 -0.037 0.000 2.494 58 R HA 0.740 5.080 4.340 0.000 0.000 0.305 58 R C 0.336 176.626 176.300 -0.015 0.000 0.959 58 R CA 0.027 56.116 56.100 -0.018 0.000 0.864 58 R CB 1.997 32.285 30.300 -0.021 0.000 1.159 58 R HN 1.098 nan 8.270 nan 0.000 0.446 59 G N 2.137 110.935 108.800 -0.003 0.000 2.712 59 G HA2 -0.211 3.749 3.960 0.000 0.000 0.683 59 G HA3 -0.211 3.749 3.960 0.000 0.000 0.683 59 G C -1.048 173.857 174.900 0.007 0.000 1.320 59 G CA -0.964 44.136 45.100 0.001 0.000 0.847 59 G HN 0.473 nan 8.290 nan 0.000 0.553 60 K N 0.623 121.030 120.400 0.013 0.000 2.338 60 K HA 0.560 4.880 4.320 0.000 0.000 0.290 60 K C 0.405 177.025 176.600 0.032 0.000 1.069 60 K CA 0.655 56.956 56.287 0.023 0.000 0.941 60 K CB 0.892 33.406 32.500 0.023 0.000 1.023 60 K HN 1.197 nan 8.250 nan 0.000 0.477 61 A N 3.362 126.208 122.820 0.044 0.000 2.587 61 A HA 0.384 4.704 4.320 0.000 0.000 0.293 61 A C -2.057 175.591 177.584 0.107 0.000 1.087 61 A CA -0.748 51.327 52.037 0.063 0.000 0.692 61 A CB 0.930 19.948 19.000 0.029 0.000 1.291 61 A HN 0.656 nan 8.150 nan 0.000 0.407 62 Y N 1.237 121.536 120.300 -0.000 0.000 2.330 62 Y HA 0.735 5.285 4.550 0.000 0.000 0.336 62 Y C -0.782 175.120 175.900 0.002 0.000 1.036 62 Y CA -0.717 57.384 58.100 0.002 0.000 1.125 62 Y CB 0.887 39.349 38.460 0.004 0.000 1.194 62 Y HN 0.529 nan 8.280 nan 0.000 0.469 63 I N 6.227 126.460 120.570 -0.563 0.000 2.465 63 I HA 0.342 4.512 4.170 0.000 0.000 0.291 63 I C -1.048 174.761 176.117 -0.513 0.000 1.014 63 I CA -0.741 60.330 61.300 -0.382 0.000 1.093 63 I CB 2.029 39.908 38.000 -0.200 0.000 1.267 63 I HN 0.538 nan 8.210 nan 0.000 0.431 64 Q N 4.537 124.147 119.800 -0.316 0.000 2.333 64 Q HA 0.581 4.921 4.340 0.000 0.000 0.267 64 Q C -0.488 175.404 176.000 -0.179 0.000 1.012 64 Q CA -0.731 54.936 55.803 -0.227 0.000 0.824 64 Q CB 2.692 31.363 28.738 -0.113 0.000 1.290 64 Q HN 0.765 nan 8.270 nan 0.000 0.449 65 T N -2.048 112.396 114.554 -0.184 0.000 2.831 65 T HA 0.366 4.716 4.350 0.000 0.000 0.287 65 T C 0.674 175.219 174.700 -0.259 0.000 1.070 65 T CA -0.863 61.090 62.100 -0.245 0.000 1.010 65 T CB 1.371 70.115 68.868 -0.206 0.000 1.264 65 T HN 0.695 nan 8.240 nan 0.000 0.532 66 R N -0.215 120.057 120.500 -0.380 0.000 2.159 66 R HA -0.136 4.204 4.340 0.000 0.000 0.237 66 R C 1.260 177.450 176.300 -0.184 0.000 1.131 66 R CA 1.844 57.744 56.100 -0.333 0.000 0.982 66 R CB -0.668 29.382 30.300 -0.417 0.000 0.868 66 R HN 0.730 nan 8.270 nan 0.000 0.453 67 H N -1.138 117.893 119.070 -0.064 0.000 2.551 67 H HA 0.389 4.945 4.556 0.000 0.000 0.271 67 H C 0.882 176.185 175.328 -0.042 0.000 0.984 67 H CA 0.647 56.669 56.048 -0.044 0.000 1.164 67 H CB 0.825 30.566 29.762 -0.034 0.000 1.437 67 H HN 0.492 nan 8.280 nan 0.000 0.550 68 G N -0.100 108.719 108.800 0.032 0.000 2.270 68 G HA2 0.073 4.033 3.960 0.000 0.000 0.268 68 G HA3 0.073 4.033 3.960 0.000 0.000 0.268 68 G C -1.054 173.816 174.900 -0.050 0.000 1.312 68 G CA -0.353 44.748 45.100 0.003 0.000 1.050 68 G HN 0.391 nan 8.290 nan 0.000 0.474 69 V N -1.553 118.330 119.914 -0.052 0.000 2.919 69 V HA 0.971 5.091 4.120 0.000 0.000 0.316 69 V C -0.033 175.993 176.094 -0.114 0.000 1.077 69 V CA -0.726 61.485 62.300 -0.147 0.000 0.977 69 V CB 1.731 33.490 31.823 -0.108 0.000 1.039 69 V HN 1.788 nan 8.190 nan 0.000 0.441 70 I N 0.412 120.862 120.570 -0.199 0.000 2.842 70 I HA 0.501 4.671 4.170 0.000 0.000 0.296 70 I C -1.230 174.824 176.117 -0.106 0.000 1.538 70 I CA -0.273 60.971 61.300 -0.094 0.000 0.994 70 I CB 2.451 40.416 38.000 -0.059 0.000 1.372 70 I HN 0.905 nan 8.210 nan 0.000 0.478 71 E N 3.676 123.875 120.200 -0.001 0.000 2.158 71 E HA 0.411 4.761 4.350 0.000 0.000 0.271 71 E C -0.862 175.751 176.600 0.021 0.000 0.911 71 E CA -0.628 55.797 56.400 0.041 0.000 0.767 71 E CB 1.918 31.682 29.700 0.107 0.000 1.120 71 E HN 0.577 nan 8.360 nan 0.000 0.405 72 S N 2.795 118.504 115.700 0.015 0.000 2.601 72 S HA 0.336 4.806 4.470 0.000 0.000 0.271 72 S C -0.105 174.508 174.600 0.021 0.000 1.305 72 S CA -0.737 57.471 58.200 0.012 0.000 1.022 72 S CB 1.285 64.487 63.200 0.003 0.000 0.940 72 S HN 0.430 nan 8.310 nan 0.000 0.525 73 E N 0.470 120.680 120.200 0.018 0.000 2.248 73 E HA 0.514 4.864 4.350 0.000 0.000 0.267 73 E C 0.678 177.286 176.600 0.014 0.000 0.877 73 E CA -1.076 55.335 56.400 0.018 0.000 0.759 73 E CB 1.609 31.321 29.700 0.019 0.000 1.182 73 E HN 0.887 nan 8.360 nan 0.000 0.418 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 45.106 45.100 0.011 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925