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 2vtx_1_E DATA FIRST_RESID 16 DATA SEQUENCE DLIWGCELNE QNKTFEFKVX XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VDQXXXXXKS VPIATLKPSI LPMATMVGIE LDPPVTFRLK AGSGPLYISG DATA SEQUENCE QHV 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.325 176.300 0.042 0.000 2.045 16 D CA 0.000 54.007 54.000 0.011 0.000 0.868 16 D CB 0.000 40.801 40.800 0.002 0.000 0.688 17 L N 0.790 122.072 121.223 0.097 0.000 2.334 17 L HA 0.797 5.137 4.340 -0.000 0.000 0.273 17 L C -0.708 176.234 176.870 0.120 0.000 1.013 17 L CA -0.898 54.021 54.840 0.132 0.000 0.816 17 L CB 1.587 43.766 42.059 0.201 0.000 1.278 17 L HN 0.626 nan 8.230 nan 0.000 0.431 18 I N 3.733 124.355 120.570 0.086 0.000 2.416 18 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 18 I C -1.128 175.048 176.117 0.099 0.000 1.051 18 I CA 0.359 61.689 61.300 0.049 0.000 1.375 18 I CB 0.504 38.505 38.000 0.001 0.000 1.407 18 I HN 0.690 nan 8.210 nan 0.000 0.516 19 W N 7.254 128.450 121.300 -0.173 0.000 2.761 19 W HA 0.788 5.448 4.660 -0.000 0.000 0.340 19 W C -0.511 175.891 176.519 -0.196 0.000 1.072 19 W CA -0.392 56.847 57.345 -0.177 0.000 1.215 19 W CB 1.814 31.054 29.460 -0.367 0.000 1.420 19 W HN 0.676 nan 8.180 nan 0.000 0.519 20 G N 1.382 109.365 108.800 -1.361 0.000 2.623 20 G HA2 0.639 4.599 3.960 -0.000 0.000 0.290 20 G HA3 0.639 4.599 3.960 -0.000 0.000 0.290 20 G C -1.688 172.263 174.900 -1.581 0.000 1.437 20 G CA -0.377 43.815 45.100 -1.514 0.000 0.798 20 G HN 1.243 nan 8.290 nan 0.000 0.488 21 C N -1.011 117.596 119.300 -1.155 0.000 3.173 21 C HA 0.871 5.331 4.460 -0.000 0.000 0.310 21 C C -0.682 174.096 174.990 -0.354 0.000 1.306 21 C CA -1.045 57.477 59.018 -0.826 0.000 1.426 21 C CB 1.364 28.397 27.740 -1.179 0.000 1.800 21 C HN 1.003 nan 8.230 nan 0.000 0.470 22 E N 1.310 121.409 120.200 -0.170 0.000 2.134 22 E HA 0.678 5.028 4.350 -0.000 0.000 0.278 22 E C -1.323 175.246 176.600 -0.053 0.000 0.959 22 E CA -0.455 55.903 56.400 -0.071 0.000 0.783 22 E CB 0.884 30.595 29.700 0.018 0.000 1.095 22 E HN 0.711 nan 8.360 nan 0.000 0.399 23 L N 4.700 125.882 121.223 -0.068 0.000 2.317 23 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 23 L C -0.247 176.608 176.870 -0.025 0.000 1.024 23 L CA -0.819 54.029 54.840 0.014 0.000 0.810 23 L CB 1.313 43.409 42.059 0.063 0.000 1.240 23 L HN 0.666 nan 8.230 nan 0.000 0.427 24 N N -0.317 118.389 118.700 0.010 0.000 3.243 24 N HA 0.165 4.905 4.740 -0.000 0.000 0.280 24 N C 0.187 175.704 175.510 0.012 0.000 1.545 24 N CA -0.871 52.179 53.050 -0.001 0.000 0.854 24 N CB 0.611 39.085 38.487 -0.021 0.000 1.612 24 N HN 0.371 nan 8.380 nan 0.000 0.577 25 E N -0.726 119.475 120.200 0.000 0.000 2.070 25 E HA -0.190 4.159 4.350 -0.000 0.000 0.197 25 E C 1.136 177.742 176.600 0.010 0.000 1.004 25 E CA 1.950 58.349 56.400 -0.002 0.000 0.805 25 E CB -0.065 29.629 29.700 -0.011 0.000 0.744 25 E HN 0.535 nan 8.360 nan 0.000 0.451 26 Q N 0.095 119.903 119.800 0.014 0.000 2.297 26 Q HA 0.028 4.368 4.340 -0.000 0.000 0.204 26 Q C -0.022 175.999 176.000 0.034 0.000 0.962 26 Q CA 0.799 56.615 55.803 0.022 0.000 0.879 26 Q CB -0.018 28.733 28.738 0.022 0.000 0.947 26 Q HN 0.331 nan 8.270 nan 0.000 0.462 27 N N 0.567 119.294 118.700 0.044 0.000 2.733 27 N HA 0.139 4.879 4.740 -0.000 0.000 0.271 27 N C -0.211 175.351 175.510 0.086 0.000 1.720 27 N CA -0.093 52.999 53.050 0.070 0.000 0.803 27 N CB 0.856 39.396 38.487 0.087 0.000 1.208 27 N HN 0.082 nan 8.380 nan 0.000 0.498 28 K N 0.003 120.447 120.400 0.074 0.000 2.555 28 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 28 K C 0.340 177.016 176.600 0.126 0.000 1.032 28 K CA 0.766 57.103 56.287 0.083 0.000 1.004 28 K CB 0.234 32.770 32.500 0.059 0.000 0.804 28 K HN 0.134 nan 8.250 nan 0.000 0.496 29 T N 0.218 114.860 114.554 0.146 0.000 2.893 29 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 29 T C -1.658 173.207 174.700 0.274 0.000 1.028 29 T CA -0.597 61.614 62.100 0.184 0.000 0.995 29 T CB 1.323 70.255 68.868 0.106 0.000 1.051 29 T HN 0.039 nan 8.240 nan 0.000 0.470 30 F N 1.832 121.910 119.950 0.214 0.000 2.574 30 F HA 0.540 5.067 4.527 -0.000 0.000 0.313 30 F C -0.710 175.280 175.800 0.317 0.000 1.130 30 F CA -0.701 57.456 58.000 0.262 0.000 0.936 30 F CB 1.610 40.795 39.000 0.309 0.000 1.219 30 F HN 0.495 nan 8.300 nan 0.000 0.445 31 E N 5.945 125.927 120.200 -0.364 0.000 2.145 31 E HA 0.256 4.606 4.350 -0.000 0.000 0.270 31 E C -1.802 174.797 176.600 -0.003 0.000 0.906 31 E CA -0.847 55.498 56.400 -0.092 0.000 0.761 31 E CB 1.175 30.776 29.700 -0.165 0.000 1.116 31 E HN 0.543 nan 8.360 nan 0.000 0.408 32 F N 4.963 125.050 119.950 0.229 0.000 2.390 32 F HA 0.355 4.882 4.527 -0.000 0.000 0.361 32 F C -0.648 175.217 175.800 0.108 0.000 1.124 32 F CA -0.433 57.759 58.000 0.319 0.000 1.149 32 F CB 0.490 39.648 39.000 0.264 0.000 1.160 32 F HN 0.245 nan 8.300 nan 0.000 0.501 33 K N 6.889 126.996 120.400 -0.488 0.000 2.274 33 K HA 0.486 4.806 4.320 -0.000 0.000 0.262 33 K C -0.283 175.962 176.600 -0.592 0.000 0.961 33 K CA -0.906 55.111 56.287 -0.451 0.000 0.833 33 K CB 1.852 34.220 32.500 -0.220 0.000 1.102 33 K HN 0.632 nan 8.250 nan 0.000 0.436 43 H N 2.477 121.575 119.070 0.047 0.000 2.552 43 H HA 0.321 4.876 4.556 -0.000 0.000 0.311 43 H C -0.409 175.006 175.328 0.145 0.000 1.071 43 H CA -0.066 56.033 56.048 0.085 0.000 1.307 43 H CB 0.909 30.719 29.762 0.081 0.000 1.416 43 H HN 0.227 nan 8.280 nan 0.000 0.464 44 Q N 1.630 121.565 119.800 0.225 0.000 2.382 44 Q HA 0.296 4.635 4.340 -0.000 0.000 0.229 44 Q C -0.333 175.702 176.000 0.058 0.000 1.006 44 Q CA -0.947 54.940 55.803 0.139 0.000 0.916 44 Q CB 1.631 30.407 28.738 0.063 0.000 1.235 44 Q HN 0.309 nan 8.270 nan 0.000 0.512 45 L N 0.896 122.060 121.223 -0.099 0.000 2.280 45 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 45 L C -1.164 175.556 176.870 -0.249 0.000 1.023 45 L CA -0.220 54.377 54.840 -0.404 0.000 0.819 45 L CB 1.098 42.628 42.059 -0.881 0.000 1.212 45 L HN 0.720 nan 8.230 nan 0.000 0.420 46 A N 6.589 129.286 122.820 -0.205 0.000 2.269 46 A HA 0.511 4.830 4.320 -0.000 0.000 0.302 46 A C -0.282 177.230 177.584 -0.120 0.000 1.266 46 A CA -0.543 51.423 52.037 -0.117 0.000 0.894 46 A CB -0.110 18.841 19.000 -0.081 0.000 1.147 46 A HN 0.774 nan 8.150 nan 0.000 0.537 47 L N 2.973 124.150 121.223 -0.077 0.000 2.426 47 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 47 L C 1.233 178.087 176.870 -0.026 0.000 1.169 47 L CA -0.499 54.314 54.840 -0.044 0.000 0.836 47 L CB 0.636 42.690 42.059 -0.009 0.000 1.112 47 L HN 0.841 nan 8.230 nan 0.000 0.465 48 R N 0.722 121.212 120.500 -0.017 0.000 2.191 48 R HA 0.217 4.557 4.340 -0.000 0.000 0.187 48 R C 0.430 176.719 176.300 -0.019 0.000 1.078 48 R CA 0.810 56.898 56.100 -0.019 0.000 1.139 48 R CB 0.275 30.561 30.300 -0.023 0.000 1.120 48 R HN 0.789 nan 8.270 nan 0.000 0.536 49 T N -1.958 112.582 114.554 -0.024 0.000 2.865 49 T HA 0.681 5.031 4.350 -0.000 0.000 0.294 49 T C -0.725 173.957 174.700 -0.029 0.000 1.119 49 T CA -0.710 61.375 62.100 -0.024 0.000 1.007 49 T CB 2.245 71.095 68.868 -0.029 0.000 1.225 49 T HN -0.155 nan 8.240 nan 0.000 0.515 50 V N 0.908 120.810 119.914 -0.021 0.000 2.686 50 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 50 V C -0.097 175.991 176.094 -0.011 0.000 1.065 50 V CA -0.631 61.657 62.300 -0.021 0.000 0.894 50 V CB 1.221 33.035 31.823 -0.015 0.000 1.004 50 V HN 1.524 nan 8.190 nan 0.000 0.424 51 C N 4.176 123.480 119.300 0.007 0.000 3.239 51 C HA 0.831 5.291 4.460 -0.000 0.000 0.317 51 C C -1.025 173.970 174.990 0.009 0.000 1.310 51 C CA -1.014 58.011 59.018 0.013 0.000 1.371 51 C CB 0.816 28.575 27.740 0.033 0.000 1.714 51 C HN 0.792 nan 8.230 nan 0.000 0.473 52 L N 1.909 123.102 121.223 -0.050 0.000 2.352 52 L HA 0.733 5.072 4.340 -0.000 0.000 0.269 52 L C 1.098 177.944 176.870 -0.041 0.000 1.034 52 L CA -0.078 54.664 54.840 -0.163 0.000 0.806 52 L CB 1.251 43.149 42.059 -0.269 0.000 1.244 52 L HN 1.087 nan 8.230 nan 0.000 0.447 53 G N -0.443 108.288 108.800 -0.115 0.000 2.537 53 G HA2 0.157 4.117 3.960 -0.000 0.000 0.273 53 G HA3 0.157 4.117 3.960 -0.000 0.000 0.273 53 G C 0.349 175.254 174.900 0.009 0.000 1.189 53 G CA -0.314 44.818 45.100 0.053 0.000 0.881 53 G HN 0.822 nan 8.290 nan 0.000 0.535 54 D N -0.532 119.890 120.400 0.036 0.000 2.363 54 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 54 D C 1.000 177.297 176.300 -0.005 0.000 1.020 54 D CA 0.565 54.568 54.000 0.004 0.000 0.892 54 D CB 0.275 41.079 40.800 0.006 0.000 0.900 54 D HN 0.343 nan 8.370 nan 0.000 0.531 55 K N 0.358 120.756 120.400 -0.002 0.000 2.455 55 K HA 0.402 4.722 4.320 -0.000 0.000 0.206 55 K C 0.497 177.091 176.600 -0.009 0.000 1.027 55 K CA -0.404 55.880 56.287 -0.006 0.000 1.113 55 K CB 1.110 33.611 32.500 0.002 0.000 0.850 55 K HN 0.124 nan 8.250 nan 0.000 0.503 56 A N 1.866 124.671 122.820 -0.025 0.000 2.466 56 A HA 0.126 4.446 4.320 -0.000 0.000 0.238 56 A C 0.307 177.909 177.584 0.030 0.000 1.074 56 A CA 0.113 52.155 52.037 0.009 0.000 0.774 56 A CB 0.385 19.349 19.000 -0.061 0.000 1.015 56 A HN 0.160 nan 8.150 nan 0.000 0.498 57 K N -0.079 120.368 120.400 0.078 0.000 2.102 57 K HA 0.165 4.485 4.320 -0.000 0.000 0.244 57 K C -0.728 175.907 176.600 0.057 0.000 1.021 57 K CA -0.404 55.908 56.287 0.041 0.000 0.913 57 K CB 0.488 33.001 32.500 0.022 0.000 1.062 57 K HN 0.687 nan 8.250 nan 0.000 0.485 58 D N 2.400 122.797 120.400 -0.005 0.000 2.564 58 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 58 D C -0.943 175.300 176.300 -0.095 0.000 1.149 58 D CA -0.161 53.807 54.000 -0.053 0.000 0.994 58 D CB -0.177 40.585 40.800 -0.063 0.000 1.029 58 D HN 0.474 nan 8.370 nan 0.000 0.517 59 E N 0.573 120.738 120.200 -0.059 0.000 2.408 59 E HA 0.280 4.630 4.350 -0.000 0.000 0.275 59 E C -0.848 175.711 176.600 -0.068 0.000 0.935 59 E CA -0.989 55.339 56.400 -0.121 0.000 0.775 59 E CB 0.521 30.188 29.700 -0.055 0.000 1.277 59 E HN -0.038 nan 8.360 nan 0.000 0.455 60 F N 1.674 121.678 119.950 0.089 0.000 2.578 60 F HA 0.126 4.653 4.527 -0.000 0.000 0.381 60 F C 0.360 176.233 175.800 0.121 0.000 1.069 60 F CA 0.487 58.553 58.000 0.111 0.000 1.231 60 F CB 0.211 39.241 39.000 0.050 0.000 1.086 60 F HN 0.382 nan 8.300 nan 0.000 0.564 61 H N 3.714 122.872 119.070 0.148 0.000 2.457 61 H HA 0.613 5.169 4.556 -0.000 0.000 0.335 61 H C -0.195 175.195 175.328 0.103 0.000 1.115 61 H CA -0.709 55.392 56.048 0.088 0.000 1.219 61 H CB 1.219 31.000 29.762 0.031 0.000 1.471 61 H HN 0.364 nan 8.280 nan 0.000 0.491 62 I N 2.521 123.200 120.570 0.180 0.000 2.608 62 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 62 I C -0.747 175.439 176.117 0.116 0.000 1.049 62 I CA -1.146 60.231 61.300 0.128 0.000 1.063 62 I CB 2.312 40.364 38.000 0.085 0.000 1.248 62 I HN 0.292 nan 8.210 nan 0.000 0.424 63 V N 6.061 126.043 119.914 0.113 0.000 2.656 63 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 63 V C -0.938 175.238 176.094 0.136 0.000 1.051 63 V CA -0.062 62.318 62.300 0.132 0.000 0.893 63 V CB 2.076 33.981 31.823 0.137 0.000 0.999 63 V HN 0.936 nan 8.190 nan 0.000 0.426 64 E N 6.438 126.729 120.200 0.151 0.000 2.266 64 E HA 0.532 4.882 4.350 -0.000 0.000 0.268 64 E C -1.250 175.439 176.600 0.148 0.000 0.879 64 E CA -1.139 55.337 56.400 0.127 0.000 0.762 64 E CB 2.231 31.980 29.700 0.081 0.000 1.199 64 E HN 0.494 nan 8.360 nan 0.000 0.422 65 I N 2.631 123.264 120.570 0.104 0.000 2.436 65 I HA 0.044 4.213 4.170 -0.000 0.000 0.289 65 I C -0.097 176.006 176.117 -0.024 0.000 1.083 65 I CA -0.765 60.532 61.300 -0.005 0.000 1.372 65 I CB 0.757 38.750 38.000 -0.013 0.000 1.408 65 I HN 0.445 nan 8.210 nan 0.000 0.516 66 V N 5.975 125.854 119.914 -0.059 0.000 2.353 66 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 66 V C 0.798 176.858 176.094 -0.057 0.000 1.049 66 V CA -0.615 61.662 62.300 -0.038 0.000 0.896 66 V CB 0.568 32.380 31.823 -0.018 0.000 1.025 66 V HN 0.876 nan 8.190 nan 0.000 0.475 67 D N 4.105 124.483 120.400 -0.036 0.000 2.402 67 D HA 0.563 5.202 4.640 -0.000 0.000 0.235 67 D C 0.253 176.540 176.300 -0.023 0.000 1.226 67 D CA 0.630 54.611 54.000 -0.031 0.000 0.918 67 D CB 0.761 41.550 40.800 -0.019 0.000 1.043 67 D HN 0.844 nan 8.370 nan 0.000 0.506 75 S N -0.015 115.689 115.700 0.006 0.000 2.508 75 S HA 0.780 5.249 4.470 -0.000 0.000 0.284 75 S C -0.004 174.606 174.600 0.017 0.000 1.192 75 S CA -0.756 57.451 58.200 0.012 0.000 1.070 75 S CB 1.654 64.865 63.200 0.017 0.000 1.004 75 S HN 0.865 nan 8.310 nan 0.000 0.493 76 V N 4.221 124.149 119.914 0.023 0.000 2.313 76 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 76 V C -2.466 173.655 176.094 0.045 0.000 1.017 76 V CA -2.079 60.238 62.300 0.028 0.000 0.823 76 V CB 0.862 32.700 31.823 0.024 0.000 1.010 76 V HN 0.734 nan 8.190 nan 0.000 0.443 77 P HA 0.198 nan 4.420 nan 0.000 0.265 77 P C 0.706 178.040 177.300 0.058 0.000 1.193 77 P CA 0.252 63.385 63.100 0.054 0.000 0.765 77 P CB 0.578 32.301 31.700 0.038 0.000 0.823 78 I N 0.026 120.641 120.570 0.076 0.000 4.456 78 I HA 0.608 4.778 4.170 -0.000 0.000 0.329 78 I C 0.230 176.385 176.117 0.063 0.000 1.313 78 I CA -0.156 61.187 61.300 0.072 0.000 1.205 78 I CB 0.660 38.717 38.000 0.095 0.000 1.179 78 I HN 0.144 nan 8.210 nan 0.000 0.419 79 A N 0.809 123.670 122.820 0.069 0.000 2.488 79 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 79 A C -0.715 176.916 177.584 0.078 0.000 1.044 79 A CA -0.327 51.749 52.037 0.064 0.000 0.693 79 A CB 1.450 20.485 19.000 0.059 0.000 1.272 79 A HN 0.121 nan 8.150 nan 0.000 0.402 80 T N 2.395 116.998 114.554 0.082 0.000 2.848 80 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 80 T C -0.677 174.112 174.700 0.148 0.000 0.995 80 T CA -0.235 61.940 62.100 0.126 0.000 0.970 80 T CB 0.759 69.684 68.868 0.094 0.000 0.976 80 T HN 0.525 nan 8.240 nan 0.000 0.441 81 L N 2.187 123.520 121.223 0.183 0.000 2.393 81 L HA 0.748 5.088 4.340 -0.000 0.000 0.260 81 L C -0.639 176.296 176.870 0.109 0.000 1.002 81 L CA -1.076 53.828 54.840 0.108 0.000 0.818 81 L CB 2.671 44.730 42.059 -0.000 0.000 1.369 81 L HN 0.478 nan 8.230 nan 0.000 0.412 82 K N 1.706 122.103 120.400 -0.005 0.000 2.550 82 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 82 K C -2.480 174.040 176.600 -0.133 0.000 0.943 82 K CA -1.286 54.919 56.287 -0.137 0.000 0.806 82 K CB 2.857 35.101 32.500 -0.428 0.000 1.289 82 K HN 0.039 nan 8.250 nan 0.000 0.435 83 P HA -0.196 nan 4.420 nan 0.000 0.216 83 P C 0.650 177.900 177.300 -0.083 0.000 1.153 83 P CA 1.407 64.441 63.100 -0.111 0.000 0.858 83 P CB 0.210 31.850 31.700 -0.100 0.000 0.789 84 S N -2.823 112.822 115.700 -0.091 0.000 2.575 84 S HA 0.099 4.569 4.470 -0.000 0.000 0.215 84 S C 1.434 176.003 174.600 -0.051 0.000 0.966 84 S CA 0.138 58.299 58.200 -0.065 0.000 0.911 84 S CB -0.605 62.556 63.200 -0.065 0.000 0.780 84 S HN -0.082 nan 8.310 nan 0.000 0.514 85 I N -0.112 120.426 120.570 -0.053 0.000 3.366 85 I HA 0.488 4.658 4.170 -0.000 0.000 0.267 85 I C -0.048 176.072 176.117 0.005 0.000 1.149 85 I CA 0.181 61.475 61.300 -0.010 0.000 1.436 85 I CB -0.412 37.602 38.000 0.022 0.000 1.379 85 I HN 0.340 nan 8.210 nan 0.000 0.460 86 L N 3.326 124.548 121.223 -0.001 0.000 2.666 86 L HA 0.440 4.780 4.340 -0.000 0.000 0.258 86 L C -2.485 174.375 176.870 -0.017 0.000 0.991 86 L CA -0.732 54.112 54.840 0.006 0.000 0.916 86 L CB 1.932 44.013 42.059 0.037 0.000 1.199 86 L HN -0.192 nan 8.230 nan 0.000 0.439 87 P HA 0.129 nan 4.420 nan 0.000 0.257 87 P C -0.350 176.923 177.300 -0.044 0.000 1.281 87 P CA 0.221 63.288 63.100 -0.055 0.000 0.826 87 P CB 0.096 31.764 31.700 -0.053 0.000 1.237 88 M N -2.922 116.664 119.600 -0.024 0.000 2.949 88 M HA 0.809 5.289 4.480 -0.000 0.000 0.270 88 M C -2.245 174.052 176.300 -0.005 0.000 1.221 88 M CA -1.119 54.170 55.300 -0.017 0.000 0.818 88 M CB 1.982 34.573 32.600 -0.015 0.000 1.635 88 M HN -0.253 nan 8.290 nan 0.000 0.492 89 A N 0.301 123.120 122.820 -0.003 0.000 2.594 89 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 89 A C -1.175 176.408 177.584 -0.001 0.000 1.071 89 A CA -0.657 51.382 52.037 0.003 0.000 0.685 89 A CB 2.048 21.056 19.000 0.012 0.000 1.285 89 A HN 0.770 nan 8.150 nan 0.000 0.405 90 T N 3.571 118.124 114.554 -0.000 0.000 2.749 90 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 90 T C 0.034 174.735 174.700 0.001 0.000 0.970 90 T CA -0.240 61.858 62.100 -0.003 0.000 0.980 90 T CB 0.237 69.102 68.868 -0.005 0.000 0.924 90 T HN 0.510 nan 8.240 nan 0.000 0.456 91 M N 3.702 123.302 119.600 -0.000 0.000 2.233 91 M HA 0.480 4.959 4.480 -0.000 0.000 0.355 91 M C -0.579 175.721 176.300 0.000 0.000 1.191 91 M CA -0.698 54.605 55.300 0.005 0.000 1.101 91 M CB 1.097 33.702 32.600 0.007 0.000 1.592 91 M HN 0.197 nan 8.290 nan 0.000 0.461 92 V N 1.356 121.272 119.914 0.003 0.000 2.577 92 V HA 0.625 4.744 4.120 -0.000 0.000 0.303 92 V C 0.801 176.897 176.094 0.003 0.000 1.042 92 V CA 0.075 62.375 62.300 0.000 0.000 0.872 92 V CB 1.559 33.382 31.823 0.001 0.000 0.998 92 V HN 1.119 nan 8.190 nan 0.000 0.423 93 G N 4.692 113.492 108.800 -0.001 0.000 2.184 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 93 G C 0.219 175.121 174.900 0.004 0.000 0.975 93 G CA 0.274 45.375 45.100 0.001 0.000 0.642 93 G HN 0.677 nan 8.290 nan 0.000 0.536 94 I N 1.897 122.471 120.570 0.007 0.000 2.406 94 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 94 I C 0.328 176.444 176.117 -0.001 0.000 1.101 94 I CA 0.419 61.727 61.300 0.013 0.000 1.334 94 I CB 0.276 38.296 38.000 0.032 0.000 1.421 94 I HN 0.167 nan 8.210 nan 0.000 0.513 95 E N 7.429 127.628 120.200 -0.002 0.000 2.187 95 E HA 0.664 5.014 4.350 -0.000 0.000 0.268 95 E C -1.042 175.557 176.600 -0.001 0.000 0.896 95 E CA -0.784 55.608 56.400 -0.012 0.000 0.766 95 E CB 2.807 32.502 29.700 -0.008 0.000 1.142 95 E HN 0.455 nan 8.360 nan 0.000 0.408 96 L N 2.257 123.475 121.223 -0.009 0.000 2.408 96 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 96 L C -0.590 176.304 176.870 0.040 0.000 0.986 96 L CA -0.966 53.879 54.840 0.009 0.000 0.820 96 L CB 2.054 44.114 42.059 0.001 0.000 1.303 96 L HN 0.386 nan 8.230 nan 0.000 0.411 97 D N 4.251 124.681 120.400 0.051 0.000 2.277 97 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 97 D C -2.209 174.147 176.300 0.093 0.000 1.134 97 D CA -0.847 53.199 54.000 0.078 0.000 0.863 97 D CB 1.563 42.392 40.800 0.048 0.000 1.143 97 D HN 0.200 nan 8.370 nan 0.000 0.458 98 P HA 0.250 nan 4.420 nan 0.000 0.279 98 P C -2.567 174.745 177.300 0.019 0.000 1.239 98 P CA -1.311 61.858 63.100 0.116 0.000 0.789 98 P CB 0.263 31.994 31.700 0.052 0.000 0.933 99 P HA 0.265 nan 4.420 nan 0.000 0.297 99 P C -0.951 176.346 177.300 -0.004 0.000 1.319 99 P CA -0.517 62.573 63.100 -0.018 0.000 0.810 99 P CB 1.263 32.936 31.700 -0.044 0.000 0.947 100 V N 0.235 120.162 119.914 0.023 0.000 2.914 100 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 100 V C -0.207 175.787 176.094 -0.166 0.000 1.084 100 V CA -0.579 61.657 62.300 -0.106 0.000 0.963 100 V CB 1.897 33.593 31.823 -0.212 0.000 1.025 100 V HN 0.496 nan 8.190 nan 0.000 0.432 101 T N 2.949 117.345 114.554 -0.264 0.000 2.861 101 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 101 T C -1.071 173.441 174.700 -0.314 0.000 1.003 101 T CA -0.035 61.962 62.100 -0.171 0.000 0.977 101 T CB 1.214 70.054 68.868 -0.047 0.000 0.996 101 T HN 0.494 nan 8.240 nan 0.000 0.448 102 F N 2.083 122.159 119.950 0.209 0.000 2.458 102 F HA 0.647 5.174 4.527 -0.000 0.000 0.336 102 F C 0.575 176.470 175.800 0.159 0.000 1.114 102 F CA -1.021 57.092 58.000 0.188 0.000 0.987 102 F CB 1.600 40.749 39.000 0.248 0.000 1.130 102 F HN 0.213 nan 8.300 nan 0.000 0.458 103 R N 3.242 123.904 120.500 0.270 0.000 2.561 103 R HA 0.535 4.875 4.340 -0.000 0.000 0.297 103 R C -1.643 174.749 176.300 0.154 0.000 0.969 103 R CA -1.026 55.181 56.100 0.178 0.000 0.879 103 R CB 1.435 31.801 30.300 0.110 0.000 1.178 103 R HN 0.663 nan 8.270 nan 0.000 0.445 104 L N 5.275 126.573 121.223 0.125 0.000 2.448 104 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 104 L C 1.226 178.133 176.870 0.062 0.000 1.201 104 L CA 0.658 55.552 54.840 0.091 0.000 1.036 104 L CB 0.132 42.233 42.059 0.071 0.000 1.325 104 L HN 0.773 nan 8.230 nan 0.000 0.441 105 K N 2.565 123.004 120.400 0.064 0.000 2.209 105 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 105 K C 0.320 176.933 176.600 0.022 0.000 1.048 105 K CA 1.045 57.358 56.287 0.043 0.000 0.940 105 K CB 0.240 32.768 32.500 0.047 0.000 0.729 105 K HN 0.668 nan 8.250 nan 0.000 0.451 106 A N -0.739 122.088 122.820 0.011 0.000 2.606 106 A HA 0.607 4.927 4.320 -0.000 0.000 0.293 106 A C -0.666 176.836 177.584 -0.137 0.000 1.082 106 A CA -0.200 51.817 52.037 -0.034 0.000 0.685 106 A CB 1.524 20.523 19.000 -0.000 0.000 1.284 106 A HN 0.328 nan 8.150 nan 0.000 0.408 107 G N -0.570 108.076 108.800 -0.256 0.000 2.587 107 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 107 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 107 G C 0.503 175.164 174.900 -0.398 0.000 1.236 107 G CA 0.407 45.120 45.100 -0.644 0.000 0.820 107 G HN 2.185 nan 8.290 nan 0.000 0.645 108 S N 0.167 115.644 115.700 -0.372 0.000 2.470 108 S HA 0.515 4.985 4.470 -0.000 0.000 0.222 108 S C 2.038 176.644 174.600 0.010 0.000 1.024 108 S CA 1.332 59.469 58.200 -0.105 0.000 0.931 108 S CB -0.034 63.138 63.200 -0.046 0.000 0.791 108 S HN 2.927 nan 8.310 nan 0.000 0.513 109 G N 1.851 110.769 108.800 0.197 0.000 2.698 109 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.233 109 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.233 109 G C -3.104 171.812 174.900 0.026 0.000 1.352 109 G CA -0.580 44.608 45.100 0.147 0.000 0.879 109 G HN 0.466 nan 8.290 nan 0.000 0.567 110 P HA 0.405 nan 4.420 nan 0.000 0.264 110 P C -0.135 176.875 177.300 -0.483 0.000 1.193 110 P CA 0.100 62.991 63.100 -0.349 0.000 0.763 110 P CB 0.775 32.180 31.700 -0.492 0.000 0.810 111 L N 5.062 126.021 121.223 -0.441 0.000 2.341 111 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 111 L C -1.247 175.358 176.870 -0.441 0.000 1.005 111 L CA -0.648 53.983 54.840 -0.350 0.000 0.818 111 L CB 0.957 42.955 42.059 -0.101 0.000 1.259 111 L HN 0.264 nan 8.230 nan 0.000 0.418 112 Y N 4.844 125.076 120.300 -0.114 0.000 2.429 112 Y HA 0.653 5.203 4.550 -0.000 0.000 0.342 112 Y C -0.211 175.573 175.900 -0.194 0.000 1.004 112 Y CA -0.788 57.209 58.100 -0.172 0.000 1.075 112 Y CB 1.835 40.194 38.460 -0.169 0.000 1.214 112 Y HN 0.348 nan 8.280 nan 0.000 0.455 113 I N 2.237 122.731 120.570 -0.126 0.000 2.608 113 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 113 I C -0.703 175.272 176.117 -0.237 0.000 1.049 113 I CA -0.688 60.504 61.300 -0.181 0.000 1.063 113 I CB 2.268 40.099 38.000 -0.282 0.000 1.248 113 I HN 0.646 nan 8.210 nan 0.000 0.424 114 S N 2.974 118.613 115.700 -0.103 0.000 2.599 114 S HA 0.998 5.468 4.470 -0.000 0.000 0.294 114 S C -0.506 174.156 174.600 0.104 0.000 1.094 114 S CA -0.733 57.428 58.200 -0.066 0.000 0.931 114 S CB 2.474 65.622 63.200 -0.087 0.000 1.093 114 S HN 1.025 nan 8.310 nan 0.000 0.488 115 G N 0.153 109.077 108.800 0.207 0.000 2.559 115 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 115 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 115 G C -2.297 172.604 174.900 0.001 0.000 1.424 115 G CA -0.803 44.359 45.100 0.104 0.000 0.786 115 G HN 0.723 nan 8.290 nan 0.000 0.485 116 Q N 0.092 119.810 119.800 -0.135 0.000 2.365 116 Q HA 0.340 4.680 4.340 -0.000 0.000 0.269 116 Q C -0.935 174.887 176.000 -0.296 0.000 1.061 116 Q CA -1.012 54.684 55.803 -0.179 0.000 0.816 116 Q CB 2.137 30.830 28.738 -0.076 0.000 1.325 116 Q HN 0.615 nan 8.270 nan 0.000 0.446 117 H N 1.590 120.615 119.070 -0.076 0.000 3.026 117 H HA 0.105 4.661 4.556 -0.000 0.000 0.289 117 H C 0.316 175.560 175.328 -0.140 0.000 1.022 117 H CA 0.108 56.100 56.048 -0.094 0.000 1.477 117 H CB -0.076 29.680 29.762 -0.010 0.000 1.510 117 H HN 0.389 nan 8.280 nan 0.000 0.535 118 V N 0.000 119.881 119.914 -0.056 0.000 2.409 118 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 118 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 118 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556