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 1skw_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.547 176.600 -0.088 0.000 0.988 3 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 4 I N 2.770 123.254 120.570 -0.143 0.000 2.428 4 I HA 0.270 4.439 4.170 -0.000 0.000 0.289 4 I C 0.247 176.123 176.117 -0.402 0.000 1.019 4 I CA -0.719 60.424 61.300 -0.261 0.000 1.351 4 I CB 1.000 38.807 38.000 -0.321 0.000 1.412 4 I HN -0.045 nan 8.210 nan 0.000 0.513 5 I N 5.874 126.253 120.570 -0.319 0.000 2.337 5 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 5 I C -0.006 175.925 176.117 -0.310 0.000 1.046 5 I CA -0.366 60.777 61.300 -0.260 0.000 1.324 5 I CB 0.086 37.995 38.000 -0.152 0.000 1.409 5 I HN 0.440 nan 8.210 nan 0.000 0.494 6 H N 7.728 126.798 119.070 0.001 0.000 2.705 6 H HA 0.365 4.921 4.556 -0.000 0.000 0.291 6 H C -0.038 175.311 175.328 0.035 0.000 1.085 6 H CA -0.328 55.744 56.048 0.039 0.000 1.357 6 H CB 0.729 30.525 29.762 0.057 0.000 1.419 6 H HN 0.415 nan 8.280 nan 0.000 0.462 7 L N 2.379 123.677 121.223 0.124 0.000 2.454 7 L HA 0.366 4.706 4.340 -0.000 0.000 0.256 7 L C 1.119 178.065 176.870 0.126 0.000 1.136 7 L CA -0.479 54.419 54.840 0.097 0.000 0.804 7 L CB 0.937 43.050 42.059 0.089 0.000 1.181 7 L HN 0.601 nan 8.230 nan 0.000 0.469 8 T N -4.939 109.690 114.554 0.125 0.000 2.883 8 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 8 T C 0.243 175.027 174.700 0.140 0.000 1.117 8 T CA -0.797 61.367 62.100 0.107 0.000 1.006 8 T CB 1.767 70.681 68.868 0.077 0.000 1.191 8 T HN 0.442 nan 8.240 nan 0.000 0.508 9 D N 0.574 121.034 120.400 0.101 0.000 2.123 9 D HA -0.102 4.537 4.640 -0.000 0.000 0.196 9 D C 1.274 177.645 176.300 0.119 0.000 0.992 9 D CA 1.391 55.448 54.000 0.095 0.000 0.833 9 D CB -0.031 40.797 40.800 0.047 0.000 0.954 9 D HN 0.599 nan 8.370 nan 0.000 0.455 10 D N -0.496 119.959 120.400 0.090 0.000 2.317 10 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 10 D C 1.928 178.281 176.300 0.088 0.000 0.966 10 D CA 0.553 54.601 54.000 0.080 0.000 0.876 10 D CB 0.015 40.846 40.800 0.052 0.000 0.927 10 D HN 0.202 nan 8.370 nan 0.000 0.519 11 S N -0.909 114.850 115.700 0.099 0.000 2.535 11 S HA 0.012 4.482 4.470 -0.000 0.000 0.214 11 S C 1.728 176.370 174.600 0.070 0.000 0.980 11 S CA -0.515 57.725 58.200 0.066 0.000 0.907 11 S CB -0.340 62.885 63.200 0.041 0.000 0.790 11 S HN 0.088 nan 8.310 nan 0.000 0.510 12 F N 3.398 123.343 119.950 -0.010 0.000 2.065 12 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 12 F C 2.301 178.071 175.800 -0.050 0.000 1.112 12 F CA 2.305 60.286 58.000 -0.031 0.000 1.212 12 F CB -0.479 38.531 39.000 0.016 0.000 0.975 12 F HN 0.257 nan 8.300 nan 0.000 0.476 13 D N -0.407 120.110 120.400 0.196 0.000 2.106 13 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 13 D C 2.202 178.471 176.300 -0.050 0.000 0.997 13 D CA 2.660 56.715 54.000 0.092 0.000 0.834 13 D CB -0.350 40.519 40.800 0.114 0.000 0.956 13 D HN 0.486 nan 8.370 nan 0.000 0.448 14 T N -1.883 112.644 114.554 -0.045 0.000 2.851 14 T HA -0.093 4.257 4.350 -0.000 0.000 0.262 14 T C 1.606 176.233 174.700 -0.122 0.000 1.043 14 T CA 1.133 63.194 62.100 -0.064 0.000 1.140 14 T CB -0.215 68.633 68.868 -0.032 0.000 0.872 14 T HN -0.046 nan 8.240 nan 0.000 0.446 15 D N 0.770 121.071 120.400 -0.163 0.000 2.178 15 D HA 0.016 4.656 4.640 -0.000 0.000 0.202 15 D C 2.140 178.250 176.300 -0.316 0.000 0.974 15 D CA 0.833 54.710 54.000 -0.205 0.000 0.841 15 D CB 0.143 40.828 40.800 -0.192 0.000 0.953 15 D HN 0.387 nan 8.370 nan 0.000 0.478 16 V N 0.332 119.939 119.914 -0.511 0.000 2.735 16 V HA 0.007 4.127 4.120 -0.000 0.000 0.234 16 V C 2.483 178.291 176.094 -0.477 0.000 1.121 16 V CA 0.230 62.122 62.300 -0.681 0.000 1.160 16 V CB -0.271 30.689 31.823 -1.439 0.000 0.908 16 V HN 0.041 nan 8.190 nan 0.000 0.495 17 L N -0.007 120.971 121.223 -0.407 0.000 2.141 17 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 17 L C 2.019 178.852 176.870 -0.062 0.000 1.094 17 L CA 1.567 56.319 54.840 -0.146 0.000 0.763 17 L CB -0.518 41.538 42.059 -0.005 0.000 0.908 17 L HN 0.315 nan 8.230 nan 0.000 0.437 18 K N -0.036 120.316 120.400 -0.079 0.000 2.358 18 K HA 0.287 4.607 4.320 -0.000 0.000 0.197 18 K C 0.663 177.233 176.600 -0.050 0.000 1.025 18 K CA -0.226 56.036 56.287 -0.041 0.000 1.104 18 K CB 0.596 33.078 32.500 -0.029 0.000 0.855 18 K HN 0.146 nan 8.250 nan 0.000 0.531 19 A N 1.676 124.447 122.820 -0.081 0.000 2.366 19 A HA 0.363 4.683 4.320 -0.000 0.000 0.249 19 A C -0.136 177.425 177.584 -0.038 0.000 1.084 19 A CA 0.086 52.081 52.037 -0.071 0.000 0.794 19 A CB -0.031 18.905 19.000 -0.107 0.000 1.034 19 A HN 0.364 nan 8.150 nan 0.000 0.491 20 D N -0.540 119.842 120.400 -0.030 0.000 2.193 20 D HA 0.644 5.284 4.640 -0.000 0.000 0.244 20 D C 0.482 176.774 176.300 -0.014 0.000 1.064 20 D CA 0.436 54.427 54.000 -0.015 0.000 0.845 20 D CB 0.949 41.741 40.800 -0.013 0.000 1.148 20 D HN 2.232 nan 8.370 nan 0.000 0.464 21 G N -0.757 108.041 108.800 -0.003 0.000 2.661 21 G HA2 0.471 4.431 3.960 -0.000 0.000 0.685 21 G HA3 0.471 4.431 3.960 -0.000 0.000 0.685 21 G C 0.208 175.114 174.900 0.009 0.000 1.298 21 G CA -0.112 44.989 45.100 0.001 0.000 0.855 21 G HN 1.908 nan 8.290 nan 0.000 0.560 22 A N 0.068 122.895 122.820 0.012 0.000 2.409 22 A HA 0.648 4.968 4.320 -0.000 0.000 0.262 22 A C 0.295 177.890 177.584 0.019 0.000 1.113 22 A CA -0.020 52.029 52.037 0.021 0.000 0.790 22 A CB 0.127 19.132 19.000 0.009 0.000 1.046 22 A HN 1.200 nan 8.150 nan 0.000 0.496 23 I N 3.356 123.955 120.570 0.049 0.000 2.447 23 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 23 I C -0.767 175.407 176.117 0.094 0.000 1.023 23 I CA -0.608 60.712 61.300 0.032 0.000 1.083 23 I CB 1.296 39.279 38.000 -0.027 0.000 1.245 23 I HN 0.565 nan 8.210 nan 0.000 0.434 24 L N 8.209 129.455 121.223 0.040 0.000 2.262 24 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 24 L C -0.550 176.342 176.870 0.038 0.000 1.035 24 L CA -0.204 54.674 54.840 0.063 0.000 0.820 24 L CB 1.243 43.312 42.059 0.016 0.000 1.204 24 L HN 0.308 nan 8.230 nan 0.000 0.424 25 V N 4.250 124.226 119.914 0.103 0.000 2.427 25 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 25 V C -0.511 175.554 176.094 -0.048 0.000 1.034 25 V CA -0.598 61.693 62.300 -0.014 0.000 0.893 25 V CB 1.608 33.434 31.823 0.004 0.000 0.982 25 V HN 0.770 nan 8.190 nan 0.000 0.452 26 D N 3.926 124.261 120.400 -0.109 0.000 2.427 26 D HA 0.366 5.006 4.640 -0.000 0.000 0.226 26 D C -0.770 175.554 176.300 0.040 0.000 1.076 26 D CA -0.308 53.687 54.000 -0.009 0.000 0.849 26 D CB 0.533 41.313 40.800 -0.034 0.000 1.052 26 D HN 0.262 nan 8.370 nan 0.000 0.515 27 F N 5.049 125.115 119.950 0.193 0.000 2.444 27 F HA 0.375 4.902 4.527 -0.000 0.000 0.360 27 F C 0.229 176.151 175.800 0.204 0.000 1.106 27 F CA -0.349 57.758 58.000 0.177 0.000 1.170 27 F CB 0.476 39.532 39.000 0.092 0.000 1.113 27 F HN 0.318 nan 8.300 nan 0.000 0.521 28 W N 2.353 123.680 121.300 0.045 0.000 3.047 28 W HA 0.889 5.549 4.660 -0.000 0.000 0.341 28 W C -1.981 174.423 176.519 -0.191 0.000 1.225 28 W CA -2.071 55.224 57.345 -0.082 0.000 1.150 28 W CB 1.335 30.742 29.460 -0.089 0.000 1.470 28 W HN 0.614 nan 8.180 nan 0.000 0.578 29 A N -0.252 122.339 122.820 -0.382 0.000 2.486 29 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 29 A C 0.448 177.692 177.584 -0.566 0.000 1.048 29 A CA 0.214 51.723 52.037 -0.881 0.000 0.696 29 A CB 1.132 19.183 19.000 -1.581 0.000 1.278 29 A HN 1.155 nan 8.150 nan 0.000 0.405 30 E N 1.362 121.275 120.200 -0.478 0.000 2.204 30 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 30 E C 1.220 177.819 176.600 -0.001 0.000 0.990 30 E CA 1.670 58.052 56.400 -0.031 0.000 0.821 30 E CB -0.696 29.030 29.700 0.043 0.000 0.750 30 E HN 1.057 nan 8.360 nan 0.000 0.477 31 W N -1.547 119.794 121.300 0.067 0.000 3.345 31 W HA 0.416 5.076 4.660 -0.000 0.000 0.282 31 W C 0.505 177.062 176.519 0.063 0.000 1.302 31 W CA -0.638 56.739 57.345 0.054 0.000 1.724 31 W CB -1.260 28.214 29.460 0.024 0.000 1.104 31 W HN 0.304 nan 8.180 nan 0.000 0.694 32 C N 2.838 122.123 119.300 -0.024 0.000 2.273 32 C HA 0.634 5.094 4.460 -0.000 0.000 0.328 32 C C 2.040 177.067 174.990 0.063 0.000 1.275 32 C CA 0.433 59.471 59.018 0.034 0.000 1.704 32 C CB 0.478 28.118 27.740 -0.167 0.000 2.326 32 C HN 0.487 nan 8.230 nan 0.000 0.517 33 G N 6.059 114.914 108.800 0.091 0.000 2.433 33 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 33 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 33 G C -0.723 174.199 174.900 0.037 0.000 1.186 33 G CA 1.056 46.195 45.100 0.064 0.000 0.779 33 G HN 0.651 nan 8.290 nan 0.000 0.543 34 P HA -0.051 nan 4.420 nan 0.000 0.216 34 P C 1.897 179.199 177.300 0.003 0.000 1.150 34 P CA 0.971 64.080 63.100 0.015 0.000 0.837 34 P CB -0.121 31.590 31.700 0.019 0.000 0.786 35 C N -0.424 118.884 119.300 0.014 0.000 2.429 35 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 35 C C 2.402 177.374 174.990 -0.031 0.000 1.262 35 C CA 0.962 59.990 59.018 0.016 0.000 1.733 35 C CB -1.381 26.414 27.740 0.092 0.000 2.010 35 C HN 0.303 nan 8.230 nan 0.000 0.483 36 K N 0.105 120.500 120.400 -0.009 0.000 2.283 36 K HA -0.033 4.286 4.320 -0.000 0.000 0.202 36 K C 1.943 178.516 176.600 -0.045 0.000 1.048 36 K CA 1.112 57.380 56.287 -0.032 0.000 0.948 36 K CB -0.166 32.338 32.500 0.007 0.000 0.742 36 K HN 0.558 nan 8.250 nan 0.000 0.458 37 M N 0.269 119.851 119.600 -0.030 0.000 2.156 37 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 37 M C 2.261 178.532 176.300 -0.048 0.000 1.067 37 M CA 1.369 56.651 55.300 -0.030 0.000 1.131 37 M CB -0.055 32.535 32.600 -0.017 0.000 1.368 37 M HN 0.131 nan 8.290 nan 0.000 0.416 38 I N 0.096 120.630 120.570 -0.060 0.000 3.059 38 I HA -0.094 4.076 4.170 -0.000 0.000 0.270 38 I C 2.330 178.382 176.117 -0.108 0.000 1.238 38 I CA 0.363 61.618 61.300 -0.075 0.000 1.478 38 I CB -0.051 37.907 38.000 -0.071 0.000 1.097 38 I HN 0.184 nan 8.210 nan 0.000 0.455 39 A N 2.204 124.938 122.820 -0.144 0.000 1.869 39 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 39 A C -0.103 177.395 177.584 -0.144 0.000 1.203 39 A CA 2.172 54.088 52.037 -0.202 0.000 0.638 39 A CB -2.149 16.701 19.000 -0.250 0.000 0.831 39 A HN 0.338 nan 8.150 nan 0.000 0.450 40 P HA -0.130 nan 4.420 nan 0.000 0.215 40 P C 1.157 178.419 177.300 -0.063 0.000 1.153 40 P CA 0.997 64.053 63.100 -0.072 0.000 0.853 40 P CB -0.129 31.540 31.700 -0.052 0.000 0.788 41 I N -1.300 119.233 120.570 -0.062 0.000 2.208 41 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 41 I C 2.327 178.408 176.117 -0.061 0.000 1.097 41 I CA 1.540 62.809 61.300 -0.051 0.000 1.363 41 I CB -1.219 36.751 38.000 -0.051 0.000 1.051 41 I HN -0.102 nan 8.210 nan 0.000 0.413 42 L N -0.244 120.927 121.223 -0.087 0.000 2.083 42 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 42 L C 2.178 178.998 176.870 -0.083 0.000 1.083 42 L CA 1.234 56.015 54.840 -0.098 0.000 0.752 42 L CB -0.742 41.237 42.059 -0.134 0.000 0.899 42 L HN 0.304 nan 8.230 nan 0.000 0.433 43 D N 0.199 120.552 120.400 -0.079 0.000 2.104 43 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 43 D C 2.020 178.301 176.300 -0.031 0.000 0.994 43 D CA 1.415 55.380 54.000 -0.059 0.000 0.830 43 D CB -0.068 40.700 40.800 -0.052 0.000 0.959 43 D HN 0.438 nan 8.370 nan 0.000 0.452 44 E N 0.024 120.212 120.200 -0.021 0.000 2.150 44 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 44 E C 2.131 178.752 176.600 0.034 0.000 0.985 44 E CA 0.221 56.624 56.400 0.005 0.000 0.814 44 E CB 0.179 29.883 29.700 0.006 0.000 0.752 44 E HN 0.231 nan 8.360 nan 0.000 0.466 45 I N 0.862 121.439 120.570 0.012 0.000 2.439 45 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 45 I C 2.375 178.532 176.117 0.067 0.000 1.139 45 I CA 0.825 62.142 61.300 0.028 0.000 1.438 45 I CB -1.139 36.799 38.000 -0.102 0.000 1.085 45 I HN 0.012 nan 8.210 nan 0.000 0.427 46 A N 0.290 123.117 122.820 0.012 0.000 1.930 46 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 46 A C 1.956 179.564 177.584 0.040 0.000 1.175 46 A CA 1.509 53.553 52.037 0.012 0.000 0.627 46 A CB -0.441 18.537 19.000 -0.036 0.000 0.815 46 A HN 0.333 nan 8.150 nan 0.000 0.443 47 D N -0.510 119.912 120.400 0.036 0.000 2.224 47 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 47 D C 1.779 178.106 176.300 0.044 0.000 0.965 47 D CA 1.055 55.072 54.000 0.029 0.000 0.852 47 D CB -0.040 40.769 40.800 0.016 0.000 0.947 47 D HN 0.661 nan 8.370 nan 0.000 0.494 48 E N -0.531 119.729 120.200 0.099 0.000 2.127 48 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 48 E C 0.777 177.392 176.600 0.025 0.000 0.964 48 E CA 0.300 56.749 56.400 0.081 0.000 0.832 48 E CB 0.107 29.904 29.700 0.161 0.000 0.790 48 E HN 0.259 nan 8.360 nan 0.000 0.465 49 Y N 2.196 122.485 120.300 -0.019 0.000 2.537 49 Y HA 0.113 4.663 4.550 -0.000 0.000 0.303 49 Y C 0.161 176.047 175.900 -0.024 0.000 1.176 49 Y CA -0.094 57.994 58.100 -0.020 0.000 1.273 49 Y CB -0.362 38.087 38.460 -0.019 0.000 1.110 49 Y HN -0.072 nan 8.280 nan 0.000 0.518 50 Q N -0.135 119.705 119.800 0.066 0.000 2.330 50 Q HA 0.260 4.600 4.340 -0.000 0.000 0.279 50 Q C 1.328 177.332 176.000 0.007 0.000 1.024 50 Q CA 0.959 56.779 55.803 0.029 0.000 0.900 50 Q CB 0.502 29.244 28.738 0.007 0.000 1.221 50 Q HN 0.647 nan 8.270 nan 0.000 0.396 51 G N 2.073 110.877 108.800 0.007 0.000 2.199 51 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 51 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 51 G C 0.689 175.590 174.900 0.002 0.000 0.982 51 G CA 0.611 45.709 45.100 -0.004 0.000 0.632 51 G HN 0.612 nan 8.290 nan 0.000 0.529 52 K N -1.304 119.110 120.400 0.024 0.000 2.504 52 K HA 0.584 4.904 4.320 -0.000 0.000 0.203 52 K C 0.374 177.014 176.600 0.067 0.000 1.350 52 K CA 0.479 56.789 56.287 0.038 0.000 0.953 52 K CB 1.228 33.748 32.500 0.033 0.000 1.243 52 K HN 0.438 nan 8.250 nan 0.000 0.534 53 L N 0.537 121.814 121.223 0.089 0.000 2.556 53 L HA 0.381 4.721 4.340 -0.000 0.000 0.257 53 L C -1.863 175.029 176.870 0.037 0.000 0.955 53 L CA -0.412 54.467 54.840 0.065 0.000 0.850 53 L CB 2.646 44.755 42.059 0.082 0.000 1.398 53 L HN -0.165 nan 8.230 nan 0.000 0.412 54 T N 2.770 117.323 114.554 -0.001 0.000 2.797 54 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 54 T C -0.684 173.987 174.700 -0.050 0.000 0.991 54 T CA -0.328 61.755 62.100 -0.029 0.000 0.979 54 T CB 1.730 70.569 68.868 -0.047 0.000 0.943 54 T HN 0.324 nan 8.240 nan 0.000 0.444 55 V N 2.992 122.866 119.914 -0.068 0.000 2.407 55 V HA 0.751 4.871 4.120 -0.000 0.000 0.278 55 V C 0.225 176.242 176.094 -0.128 0.000 1.037 55 V CA -0.548 61.698 62.300 -0.090 0.000 0.900 55 V CB 0.978 32.742 31.823 -0.098 0.000 0.983 55 V HN 1.079 nan 8.190 nan 0.000 0.459 56 A N 5.785 128.530 122.820 -0.126 0.000 2.435 56 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 56 A C -0.649 176.860 177.584 -0.126 0.000 1.064 56 A CA -0.869 51.077 52.037 -0.151 0.000 0.727 56 A CB 1.610 20.515 19.000 -0.158 0.000 1.284 56 A HN 0.722 nan 8.150 nan 0.000 0.415 57 K N 0.671 121.019 120.400 -0.086 0.000 2.316 57 K HA 0.637 4.956 4.320 -0.000 0.000 0.251 57 K C -1.918 174.788 176.600 0.177 0.000 0.934 57 K CA -0.708 55.610 56.287 0.052 0.000 0.802 57 K CB 2.508 35.051 32.500 0.072 0.000 1.171 57 K HN 0.468 nan 8.250 nan 0.000 0.426 58 L N 2.922 124.248 121.223 0.173 0.000 2.415 58 L HA 0.272 4.612 4.340 -0.000 0.000 0.268 58 L C -0.820 176.037 176.870 -0.022 0.000 0.984 58 L CA -0.429 54.457 54.840 0.076 0.000 0.853 58 L CB 1.301 43.294 42.059 -0.110 0.000 1.215 58 L HN 0.551 nan 8.230 nan 0.000 0.419 59 N N 5.362 123.927 118.700 -0.226 0.000 2.405 59 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 59 N C 1.294 176.580 175.510 -0.372 0.000 1.152 59 N CA -0.113 52.441 53.050 -0.828 0.000 0.948 59 N CB 0.839 38.788 38.487 -0.898 0.000 1.111 59 N HN 0.851 nan 8.380 nan 0.000 0.485 60 I N 0.030 120.426 120.570 -0.290 0.000 3.083 60 I HA -0.066 4.104 4.170 -0.000 0.000 0.273 60 I C 0.248 176.330 176.117 -0.058 0.000 1.297 60 I CA 0.828 62.082 61.300 -0.076 0.000 1.452 60 I CB 0.025 38.031 38.000 0.009 0.000 1.078 60 I HN 0.205 nan 8.210 nan 0.000 0.484 61 D N 1.183 121.509 120.400 -0.122 0.000 2.277 61 D HA -0.055 4.585 4.640 -0.000 0.000 0.209 61 D C 2.177 178.454 176.300 -0.039 0.000 0.970 61 D CA 0.935 54.921 54.000 -0.024 0.000 0.874 61 D CB 0.052 40.864 40.800 0.020 0.000 0.982 61 D HN 0.557 nan 8.370 nan 0.000 0.504 62 Q N 0.013 119.761 119.800 -0.087 0.000 2.354 62 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 62 Q C -0.053 175.933 176.000 -0.022 0.000 0.933 62 Q CA 0.557 56.330 55.803 -0.051 0.000 0.901 62 Q CB 0.503 29.201 28.738 -0.065 0.000 1.007 62 Q HN 0.098 nan 8.270 nan 0.000 0.495 63 N N 1.139 119.826 118.700 -0.023 0.000 2.762 63 N HA 0.144 4.884 4.740 -0.000 0.000 0.252 63 N C -2.370 173.150 175.510 0.017 0.000 1.269 63 N CA -0.917 52.139 53.050 0.010 0.000 0.799 63 N CB 1.558 40.064 38.487 0.032 0.000 1.173 63 N HN 0.075 nan 8.380 nan 0.000 0.516 64 P HA 0.093 nan 4.420 nan 0.000 0.255 64 P C 1.088 178.391 177.300 0.004 0.000 1.248 64 P CA 0.341 63.450 63.100 0.014 0.000 0.807 64 P CB 0.443 32.150 31.700 0.012 0.000 1.150 65 G N -0.087 108.712 108.800 -0.002 0.000 2.603 65 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.214 65 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.214 65 G C 1.249 176.122 174.900 -0.046 0.000 1.140 65 G CA 0.644 45.731 45.100 -0.020 0.000 0.800 65 G HN 0.173 nan 8.290 nan 0.000 0.533 66 T N 1.646 116.174 114.554 -0.044 0.000 2.814 66 T HA 0.158 4.508 4.350 -0.000 0.000 0.254 66 T C 2.871 177.564 174.700 -0.011 0.000 1.037 66 T CA 1.108 63.151 62.100 -0.095 0.000 1.143 66 T CB -0.380 68.345 68.868 -0.238 0.000 0.866 66 T HN 0.283 nan 8.240 nan 0.000 0.431 67 A N 2.581 125.412 122.820 0.018 0.000 1.903 67 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 67 A C 0.186 177.694 177.584 -0.126 0.000 1.191 67 A CA 1.723 53.661 52.037 -0.164 0.000 0.638 67 A CB -1.815 17.115 19.000 -0.117 0.000 0.823 67 A HN 0.371 nan 8.150 nan 0.000 0.451 68 P HA -0.194 nan 4.420 nan 0.000 0.216 68 P C 1.046 178.269 177.300 -0.128 0.000 1.154 68 P CA 1.744 64.792 63.100 -0.086 0.000 0.865 68 P CB -0.125 31.536 31.700 -0.065 0.000 0.789 69 K N -2.157 118.126 120.400 -0.194 0.000 2.360 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 69 K C 0.872 177.162 176.600 -0.517 0.000 1.046 69 K CA 1.140 57.211 56.287 -0.359 0.000 0.945 69 K CB -0.325 31.884 32.500 -0.485 0.000 0.750 69 K HN 0.321 nan 8.250 nan 0.000 0.464 70 Y N -0.461 119.768 120.300 -0.118 0.000 2.584 70 Y HA 0.224 4.774 4.550 -0.000 0.000 0.254 70 Y C 1.097 176.920 175.900 -0.128 0.000 1.177 70 Y CA -0.207 57.827 58.100 -0.110 0.000 1.216 70 Y CB 0.891 39.261 38.460 -0.149 0.000 1.172 70 Y HN 0.111 nan 8.280 nan 0.000 0.529 71 G N 1.149 109.928 108.800 -0.034 0.000 2.283 71 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 71 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 71 G C -0.055 174.817 174.900 -0.047 0.000 1.029 71 G CA -0.080 44.998 45.100 -0.037 0.000 0.840 71 G HN 0.204 nan 8.290 nan 0.000 0.505 72 I N -0.222 120.292 120.570 -0.092 0.000 2.752 72 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 72 I C 1.614 177.704 176.117 -0.044 0.000 1.197 72 I CA 1.719 62.956 61.300 -0.105 0.000 1.432 72 I CB 0.669 38.548 38.000 -0.201 0.000 1.359 72 I HN 0.473 nan 8.210 nan 0.000 0.571 73 R N 4.534 125.021 120.500 -0.021 0.000 2.531 73 R HA 0.662 5.002 4.340 -0.000 0.000 0.316 73 R C 0.568 176.880 176.300 0.021 0.000 0.955 73 R CA 0.478 56.579 56.100 0.002 0.000 1.120 73 R CB 0.054 30.354 30.300 -0.000 0.000 1.361 73 R HN 0.852 nan 8.270 nan 0.000 0.534 74 G N 0.166 108.978 108.800 0.020 0.000 2.698 74 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 74 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 74 G C -1.015 173.908 174.900 0.039 0.000 1.437 74 G CA -0.082 45.040 45.100 0.037 0.000 0.852 74 G HN 0.719 nan 8.290 nan 0.000 0.499 75 I N -1.420 119.179 120.570 0.048 0.000 2.865 75 I HA 0.762 4.932 4.170 -0.000 0.000 0.302 75 I C -2.641 173.498 176.117 0.036 0.000 1.140 75 I CA -2.897 58.432 61.300 0.048 0.000 1.021 75 I CB 2.856 40.869 38.000 0.021 0.000 1.233 75 I HN 0.314 nan 8.210 nan 0.000 0.427 76 P HA 0.212 nan 4.420 nan 0.000 0.275 76 P C -0.695 176.652 177.300 0.079 0.000 1.227 76 P CA 0.099 63.248 63.100 0.081 0.000 0.781 76 P CB 1.197 32.934 31.700 0.062 0.000 0.906 77 T N 3.439 118.086 114.554 0.154 0.000 2.797 77 T HA 0.479 4.829 4.350 -0.000 0.000 0.279 77 T C -0.016 174.816 174.700 0.220 0.000 0.991 77 T CA -0.439 61.749 62.100 0.148 0.000 0.979 77 T CB 0.481 69.431 68.868 0.136 0.000 0.943 77 T HN 0.212 nan 8.240 nan 0.000 0.444 78 L N 4.081 125.365 121.223 0.102 0.000 2.305 78 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 78 L C -1.089 175.854 176.870 0.123 0.000 1.013 78 L CA -1.026 53.873 54.840 0.099 0.000 0.819 78 L CB 1.164 43.214 42.059 -0.016 0.000 1.227 78 L HN 0.283 nan 8.230 nan 0.000 0.417 79 L N 4.555 125.888 121.223 0.183 0.000 2.325 79 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 79 L C -0.394 176.500 176.870 0.040 0.000 1.004 79 L CA -0.106 54.763 54.840 0.049 0.000 0.823 79 L CB 1.860 43.926 42.059 0.012 0.000 1.236 79 L HN 0.482 nan 8.230 nan 0.000 0.415 80 L N 4.153 125.359 121.223 -0.030 0.000 2.255 80 L HA 0.488 4.827 4.340 -0.000 0.000 0.289 80 L C -1.102 175.696 176.870 -0.120 0.000 1.046 80 L CA -0.306 54.536 54.840 0.004 0.000 0.816 80 L CB 0.434 42.477 42.059 -0.026 0.000 1.197 80 L HN 0.390 nan 8.230 nan 0.000 0.427 81 F N 3.712 123.660 119.950 -0.003 0.000 2.422 81 F HA 0.580 5.107 4.527 -0.000 0.000 0.333 81 F C 0.575 176.365 175.800 -0.016 0.000 1.095 81 F CA -0.304 57.694 58.000 -0.003 0.000 1.038 81 F CB 1.542 40.529 39.000 -0.022 0.000 1.156 81 F HN 0.364 nan 8.300 nan 0.000 0.483 82 K N 1.389 121.893 120.400 0.174 0.000 2.578 82 K HA 0.488 4.808 4.320 -0.000 0.000 0.250 82 K C -0.302 176.360 176.600 0.103 0.000 0.955 82 K CA -1.072 55.272 56.287 0.095 0.000 0.825 82 K CB 0.481 33.004 32.500 0.039 0.000 1.151 82 K HN 0.709 nan 8.250 nan 0.000 0.432 83 N N 1.092 119.839 118.700 0.078 0.000 2.705 83 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 83 N C 0.989 176.557 175.510 0.098 0.000 1.008 83 N CA 2.304 55.393 53.050 0.066 0.000 0.742 83 N CB -1.124 37.393 38.487 0.049 0.000 0.906 83 N HN 1.942 nan 8.380 nan 0.000 0.541 84 G N -1.414 107.462 108.800 0.128 0.000 2.155 84 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 84 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 84 G C -0.243 174.836 174.900 0.299 0.000 0.983 84 G CA 0.755 45.957 45.100 0.170 0.000 0.676 84 G HN 0.587 nan 8.290 nan 0.000 0.528 85 E N -1.155 119.242 120.200 0.327 0.000 2.367 85 E HA 0.473 4.823 4.350 -0.000 0.000 0.273 85 E C -0.469 176.218 176.600 0.146 0.000 0.903 85 E CA -1.089 55.481 56.400 0.284 0.000 0.764 85 E CB 2.572 32.364 29.700 0.153 0.000 1.252 85 E HN 0.060 nan 8.360 nan 0.000 0.446 86 V N 2.358 122.246 119.914 -0.044 0.000 2.446 86 V HA 0.047 4.167 4.120 -0.000 0.000 0.276 86 V C 0.892 176.895 176.094 -0.152 0.000 1.030 86 V CA 0.692 62.772 62.300 -0.366 0.000 1.033 86 V CB 0.526 32.143 31.823 -0.345 0.000 0.993 86 V HN 0.904 nan 8.190 nan 0.000 0.477 87 A N 4.746 127.477 122.820 -0.148 0.000 1.878 87 A HA 0.648 4.968 4.320 -0.000 0.000 0.213 87 A C 1.097 178.644 177.584 -0.062 0.000 1.192 87 A CA 1.060 53.051 52.037 -0.076 0.000 0.619 87 A CB 0.085 19.042 19.000 -0.072 0.000 0.837 87 A HN 1.088 nan 8.150 nan 0.000 0.446 88 A N -1.955 120.831 122.820 -0.057 0.000 2.556 88 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 88 A C -0.478 177.200 177.584 0.158 0.000 1.091 88 A CA 0.229 52.306 52.037 0.068 0.000 0.704 88 A CB 1.111 20.136 19.000 0.041 0.000 1.300 88 A HN 0.767 nan 8.150 nan 0.000 0.406 89 T N 0.736 115.411 114.554 0.202 0.000 3.071 89 T HA 0.621 4.971 4.350 -0.000 0.000 0.311 89 T C -1.621 173.064 174.700 -0.026 0.000 1.042 89 T CA -0.578 61.574 62.100 0.087 0.000 1.028 89 T CB 0.970 69.844 68.868 0.009 0.000 1.068 89 T HN 0.548 nan 8.240 nan 0.000 0.451 90 K N 3.133 123.420 120.400 -0.188 0.000 2.426 90 K HA 0.730 5.050 4.320 -0.000 0.000 0.251 90 K C -1.190 175.304 176.600 -0.177 0.000 0.941 90 K CA -0.677 55.431 56.287 -0.298 0.000 0.808 90 K CB 2.428 34.507 32.500 -0.702 0.000 1.265 90 K HN 0.558 nan 8.250 nan 0.000 0.432 91 V N 0.580 120.420 119.914 -0.125 0.000 2.680 91 V HA 0.841 4.961 4.120 -0.000 0.000 0.309 91 V C 0.182 176.235 176.094 -0.069 0.000 1.052 91 V CA -0.354 61.906 62.300 -0.067 0.000 0.908 91 V CB 1.458 33.260 31.823 -0.034 0.000 1.001 91 V HN 0.958 nan 8.190 nan 0.000 0.431 92 G N 2.930 111.703 108.800 -0.045 0.000 2.539 92 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 92 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 92 G C -0.287 174.583 174.900 -0.050 0.000 1.258 92 G CA -0.355 44.721 45.100 -0.040 0.000 0.846 92 G HN 1.609 nan 8.290 nan 0.000 0.647 93 A N 1.518 124.317 122.820 -0.035 0.000 2.981 93 A HA 0.575 4.895 4.320 -0.000 0.000 0.280 93 A C 1.150 178.706 177.584 -0.048 0.000 1.743 93 A CA 0.044 52.057 52.037 -0.039 0.000 1.430 93 A CB -0.739 18.246 19.000 -0.024 0.000 1.085 93 A HN 1.012 nan 8.150 nan 0.000 0.597 94 L N 1.666 122.847 121.223 -0.069 0.000 2.483 94 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 94 L C 1.359 178.200 176.870 -0.047 0.000 1.220 94 L CA -0.122 54.676 54.840 -0.070 0.000 0.833 94 L CB 0.431 42.426 42.059 -0.106 0.000 1.102 94 L HN 0.759 nan 8.230 nan 0.000 0.490 95 S N 1.088 116.768 115.700 -0.032 0.000 2.645 95 S HA 0.140 4.610 4.470 -0.000 0.000 0.266 95 S C 0.835 175.426 174.600 -0.016 0.000 1.258 95 S CA -0.646 57.542 58.200 -0.020 0.000 0.990 95 S CB 1.408 64.602 63.200 -0.010 0.000 0.967 95 S HN 0.685 nan 8.310 nan 0.000 0.556 96 K N 1.027 121.422 120.400 -0.009 0.000 2.063 96 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 96 K C 2.156 178.766 176.600 0.017 0.000 1.048 96 K CA 1.634 57.921 56.287 0.000 0.000 0.928 96 K CB -1.221 31.283 32.500 0.007 0.000 0.713 96 K HN 0.828 nan 8.250 nan 0.000 0.442 97 G N 0.542 109.353 108.800 0.019 0.000 2.440 97 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 97 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 97 G C 1.253 176.175 174.900 0.036 0.000 1.154 97 G CA 0.856 45.974 45.100 0.030 0.000 0.767 97 G HN 0.450 nan 8.290 nan 0.000 0.552 98 Q N -0.361 119.452 119.800 0.022 0.000 2.224 98 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 98 Q C 2.536 178.566 176.000 0.050 0.000 0.970 98 Q CA 0.452 56.270 55.803 0.026 0.000 0.865 98 Q CB -0.163 28.572 28.738 -0.006 0.000 0.922 98 Q HN 0.416 nan 8.270 nan 0.000 0.445 99 L N 0.651 121.892 121.223 0.030 0.000 2.072 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 99 L C 2.144 179.058 176.870 0.073 0.000 1.079 99 L CA 1.192 56.061 54.840 0.049 0.000 0.752 99 L CB -0.092 41.955 42.059 -0.019 0.000 0.906 99 L HN 0.167 nan 8.230 nan 0.000 0.436 100 K N -0.173 120.262 120.400 0.057 0.000 2.063 100 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 100 K C 1.860 178.532 176.600 0.121 0.000 1.048 100 K CA 1.640 57.993 56.287 0.110 0.000 0.928 100 K CB -0.158 32.436 32.500 0.157 0.000 0.713 100 K HN 0.432 nan 8.250 nan 0.000 0.442 101 E N 0.277 120.543 120.200 0.109 0.000 2.077 101 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 101 E C 1.952 178.623 176.600 0.118 0.000 0.989 101 E CA 1.031 57.491 56.400 0.100 0.000 0.800 101 E CB -0.248 29.506 29.700 0.090 0.000 0.746 101 E HN 0.219 nan 8.360 nan 0.000 0.452 102 F N 1.984 121.926 119.950 -0.013 0.000 2.095 102 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 102 F C 1.969 177.751 175.800 -0.029 0.000 1.104 102 F CA 1.370 59.354 58.000 -0.026 0.000 1.232 102 F CB -0.274 38.700 39.000 -0.043 0.000 0.987 102 F HN -0.107 nan 8.300 nan 0.000 0.475 103 L N -0.157 121.020 121.223 -0.077 0.000 1.976 103 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 103 L C 2.321 179.152 176.870 -0.066 0.000 1.071 103 L CA 1.661 56.392 54.840 -0.182 0.000 0.746 103 L CB -1.078 40.822 42.059 -0.266 0.000 0.890 103 L HN 0.058 nan 8.230 nan 0.000 0.432 104 D N 0.463 120.905 120.400 0.070 0.000 2.149 104 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 104 D C 2.137 178.435 176.300 -0.004 0.000 1.001 104 D CA 1.710 55.758 54.000 0.079 0.000 0.849 104 D CB -0.148 40.709 40.800 0.094 0.000 0.939 104 D HN 0.376 nan 8.370 nan 0.000 0.449 105 A N 0.716 123.511 122.820 -0.041 0.000 1.930 105 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 105 A C 1.942 179.457 177.584 -0.114 0.000 1.175 105 A CA 1.113 53.114 52.037 -0.061 0.000 0.627 105 A CB -0.200 18.777 19.000 -0.039 0.000 0.815 105 A HN 0.158 nan 8.150 nan 0.000 0.443 106 N N -0.805 117.764 118.700 -0.218 0.000 2.405 106 N HA 0.099 4.839 4.740 -0.000 0.000 0.175 106 N C 0.183 175.599 175.510 -0.157 0.000 1.051 106 N CA 0.046 52.949 53.050 -0.244 0.000 0.899 106 N CB 0.000 38.202 38.487 -0.475 0.000 1.000 106 N HN 0.242 nan 8.380 nan 0.000 0.451 107 L N 0.000 121.154 121.223 -0.115 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 107 L CB 0.000 42.070 42.059 0.018 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502