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 3c1s_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSQETIKHVK DLIAENEIFV ASKTYCPYCH AALNTLFEKL KVPRSKVLVL DATA SEQUENCE QLNDMKEGAD IQAALYEING QRTVPNIYIN GKHIGGNDDL QELRETGELE DATA SEQUENCE ELLEPIL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.028 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.850 31.823 0.045 0.000 1.184 3 S N 2.133 117.850 115.700 0.027 0.000 2.592 3 S HA 0.346 4.777 4.470 -0.066 0.000 0.271 3 S C 0.771 175.382 174.600 0.019 0.000 1.326 3 S CA 0.068 58.281 58.200 0.022 0.000 1.024 3 S CB 1.885 65.098 63.200 0.022 0.000 0.921 3 S HN 0.801 nan 8.310 nan 0.000 0.527 4 Q N 1.158 120.965 119.800 0.012 0.000 2.084 4 Q HA -0.150 4.151 4.340 -0.066 0.000 0.202 4 Q C 2.146 178.151 176.000 0.010 0.000 0.978 4 Q CA 2.164 57.971 55.803 0.006 0.000 0.844 4 Q CB -0.289 28.450 28.738 0.001 0.000 0.898 4 Q HN 0.904 nan 8.270 nan 0.000 0.426 5 E N -1.091 119.117 120.200 0.013 0.000 2.110 5 E HA -0.159 4.152 4.350 -0.066 0.000 0.193 5 E C 1.793 178.422 176.600 0.049 0.000 0.988 5 E CA 1.677 58.088 56.400 0.017 0.000 0.804 5 E CB -0.771 28.931 29.700 0.005 0.000 0.745 5 E HN 0.276 nan 8.360 nan 0.000 0.458 6 T N 2.517 117.105 114.554 0.057 0.000 2.708 6 T HA -0.067 4.243 4.350 -0.066 0.000 0.266 6 T C 2.060 176.796 174.700 0.060 0.000 1.037 6 T CA 1.269 63.422 62.100 0.088 0.000 1.146 6 T CB -0.131 68.777 68.868 0.066 0.000 0.865 6 T HN 0.092 nan 8.240 nan 0.000 0.435 7 I N 1.828 122.412 120.570 0.022 0.000 2.118 7 I HA -0.238 3.893 4.170 -0.066 0.000 0.241 7 I C 2.541 178.642 176.117 -0.026 0.000 1.070 7 I CA 1.723 63.014 61.300 -0.014 0.000 1.327 7 I CB -1.105 36.883 38.000 -0.020 0.000 1.034 7 I HN 0.340 nan 8.210 nan 0.000 0.405 8 K N 0.357 120.756 120.400 -0.001 0.000 2.063 8 K HA -0.295 3.986 4.320 -0.066 0.000 0.208 8 K C 2.405 179.029 176.600 0.040 0.000 1.048 8 K CA 1.905 58.192 56.287 -0.000 0.000 0.928 8 K CB -0.401 32.101 32.500 0.003 0.000 0.713 8 K HN 0.270 nan 8.250 nan 0.000 0.442 9 H N 0.612 119.654 119.070 -0.047 0.000 2.352 9 H HA -0.084 4.431 4.556 -0.068 0.000 0.299 9 H C 1.825 177.113 175.328 -0.067 0.000 1.097 9 H CA 1.867 57.891 56.048 -0.039 0.000 1.311 9 H CB -0.287 29.467 29.762 -0.013 0.000 1.377 9 H HN 0.069 nan 8.280 nan 0.000 0.504 10 V N 0.509 120.345 119.914 -0.131 0.000 2.379 10 V HA -0.170 3.910 4.120 -0.066 0.000 0.245 10 V C 2.437 178.303 176.094 -0.380 0.000 1.044 10 V CA 1.856 63.985 62.300 -0.285 0.000 1.036 10 V CB -0.343 31.350 31.823 -0.215 0.000 0.664 10 V HN 0.343 nan 8.190 nan 0.000 0.453 11 K N -0.023 120.218 120.400 -0.265 0.000 2.032 11 K HA -0.217 4.064 4.320 -0.066 0.000 0.209 11 K C 1.940 178.402 176.600 -0.231 0.000 1.048 11 K CA 1.920 58.042 56.287 -0.275 0.000 0.927 11 K CB -0.335 32.064 32.500 -0.168 0.000 0.712 11 K HN 0.443 nan 8.250 nan 0.000 0.441 12 D N 0.978 121.304 120.400 -0.124 0.000 2.092 12 D HA -0.174 4.426 4.640 -0.066 0.000 0.193 12 D C 1.932 178.184 176.300 -0.080 0.000 0.994 12 D CA 1.167 55.131 54.000 -0.059 0.000 0.828 12 D CB -0.324 40.496 40.800 0.034 0.000 0.963 12 D HN 0.134 nan 8.370 nan 0.000 0.450 13 L N 0.449 121.609 121.223 -0.105 0.000 2.127 13 L HA -0.138 4.162 4.340 -0.066 0.000 0.211 13 L C 2.515 179.308 176.870 -0.129 0.000 1.089 13 L CA 0.598 55.404 54.840 -0.058 0.000 0.757 13 L CB -0.321 41.739 42.059 0.002 0.000 0.899 13 L HN 0.046 nan 8.230 nan 0.000 0.434 14 I N -0.194 120.092 120.570 -0.473 0.000 2.315 14 I HA -0.220 3.910 4.170 -0.066 0.000 0.248 14 I C 2.691 178.677 176.117 -0.219 0.000 1.117 14 I CA 1.128 62.088 61.300 -0.566 0.000 1.404 14 I CB -0.329 37.081 38.000 -0.984 0.000 1.071 14 I HN 0.182 nan 8.210 nan 0.000 0.419 15 A N 0.239 122.958 122.820 -0.169 0.000 2.021 15 A HA -0.082 4.198 4.320 -0.066 0.000 0.216 15 A C 1.959 179.531 177.584 -0.021 0.000 1.163 15 A CA 0.811 52.803 52.037 -0.077 0.000 0.676 15 A CB -0.347 18.608 19.000 -0.075 0.000 0.818 15 A HN 0.415 nan 8.150 nan 0.000 0.453 16 E N 0.455 120.649 120.200 -0.009 0.000 2.502 16 E HA 0.050 4.360 4.350 -0.066 0.000 0.194 16 E C -0.606 176.024 176.600 0.050 0.000 1.062 16 E CA -0.025 56.389 56.400 0.024 0.000 0.867 16 E CB 0.024 29.743 29.700 0.032 0.000 0.888 16 E HN 0.472 nan 8.360 nan 0.000 0.510 17 N N 0.423 119.163 118.700 0.066 0.000 2.287 17 N HA 0.087 4.788 4.740 -0.066 0.000 0.289 17 N C -0.038 175.535 175.510 0.105 0.000 1.066 17 N CA -0.225 52.886 53.050 0.102 0.000 0.841 17 N CB 1.872 40.454 38.487 0.159 0.000 1.599 17 N HN -0.014 nan 8.380 nan 0.000 0.476 18 E N 0.919 121.175 120.200 0.094 0.000 2.152 18 E HA 0.101 4.411 4.350 -0.066 0.000 0.192 18 E C 0.085 176.751 176.600 0.110 0.000 0.983 18 E CA 0.905 57.357 56.400 0.087 0.000 0.818 18 E CB 0.488 30.229 29.700 0.069 0.000 0.758 18 E HN 0.504 nan 8.360 nan 0.000 0.467 19 I N 0.554 121.200 120.570 0.127 0.000 2.498 19 I HA 0.249 4.379 4.170 -0.066 0.000 0.290 19 I C -1.060 175.181 176.117 0.207 0.000 1.032 19 I CA -0.917 60.471 61.300 0.148 0.000 1.073 19 I CB 1.698 39.743 38.000 0.075 0.000 1.251 19 I HN -0.113 nan 8.210 nan 0.000 0.426 20 F N 7.471 127.482 119.950 0.100 0.000 2.426 20 F HA 0.658 5.173 4.527 -0.020 0.000 0.348 20 F C -0.981 174.891 175.800 0.121 0.000 1.124 20 F CA -0.557 57.500 58.000 0.095 0.000 1.008 20 F CB 1.257 40.297 39.000 0.067 0.000 1.139 20 F HN 0.053 nan 8.300 nan 0.000 0.452 21 V N 6.070 125.755 119.914 -0.382 0.000 2.407 21 V HA 0.648 4.728 4.120 -0.066 0.000 0.291 21 V C -0.083 175.708 176.094 -0.506 0.000 1.018 21 V CA -0.898 61.238 62.300 -0.273 0.000 0.842 21 V CB 1.099 32.840 31.823 -0.136 0.000 0.996 21 V HN 0.970 nan 8.190 nan 0.000 0.426 22 A N 3.679 126.302 122.820 -0.329 0.000 2.320 22 A HA 0.800 5.080 4.320 -0.066 0.000 0.287 22 A C 0.252 177.782 177.584 -0.090 0.000 1.181 22 A CA 0.010 51.934 52.037 -0.188 0.000 0.831 22 A CB 0.961 19.989 19.000 0.047 0.000 1.102 22 A HN 0.914 nan 8.150 nan 0.000 0.513 23 S N 2.065 117.703 115.700 -0.102 0.000 2.732 23 S HA 0.776 5.207 4.470 -0.066 0.000 0.293 23 S C -1.005 173.518 174.600 -0.128 0.000 1.159 23 S CA -0.721 57.423 58.200 -0.093 0.000 0.847 23 S CB 1.286 64.442 63.200 -0.073 0.000 1.169 23 S HN 0.649 nan 8.310 nan 0.000 0.501 24 K N 1.018 121.294 120.400 -0.207 0.000 2.482 24 K HA 0.301 4.581 4.320 -0.066 0.000 0.251 24 K C 0.795 177.164 176.600 -0.385 0.000 0.936 24 K CA -0.309 55.757 56.287 -0.369 0.000 0.791 24 K CB 1.679 33.797 32.500 -0.637 0.000 1.213 24 K HN 0.802 nan 8.250 nan 0.000 0.428 25 T N -0.883 113.531 114.554 -0.233 0.000 2.822 25 T HA -0.237 4.074 4.350 -0.066 0.000 0.270 25 T C 1.580 176.364 174.700 0.141 0.000 1.064 25 T CA 1.461 63.564 62.100 0.004 0.000 1.131 25 T CB -0.435 68.470 68.868 0.062 0.000 0.858 25 T HN 0.697 nan 8.240 nan 0.000 0.483 26 Y N -0.473 119.890 120.300 0.105 0.000 2.466 26 Y HA 0.552 5.064 4.550 -0.063 0.000 0.272 26 Y C 1.301 177.157 175.900 -0.074 0.000 1.169 26 Y CA -2.261 55.889 58.100 0.084 0.000 1.285 26 Y CB -1.150 37.341 38.460 0.052 0.000 1.078 26 Y HN 0.276 nan 8.280 nan 0.000 0.523 27 C N 6.151 125.254 119.300 -0.328 0.000 2.442 27 C HA 0.276 4.697 4.460 -0.066 0.000 0.362 27 C C -0.612 174.032 174.990 -0.576 0.000 1.242 27 C CA -2.011 56.852 59.018 -0.258 0.000 1.741 27 C CB 0.258 27.872 27.740 -0.210 0.000 2.378 27 C HN 0.404 nan 8.230 nan 0.000 0.549 28 P HA -0.114 nan 4.420 nan 0.000 0.222 28 P C 0.685 177.751 177.300 -0.390 0.000 1.147 28 P CA 1.554 64.377 63.100 -0.462 0.000 0.790 28 P CB -0.039 31.458 31.700 -0.339 0.000 0.780 29 Y N -0.623 119.580 120.300 -0.161 0.000 2.314 29 Y HA -0.111 4.399 4.550 -0.066 0.000 0.293 29 Y C 2.796 178.632 175.900 -0.108 0.000 1.129 29 Y CA 0.722 58.762 58.100 -0.099 0.000 1.201 29 Y CB -1.520 36.896 38.460 -0.073 0.000 0.999 29 Y HN 0.032 nan 8.280 nan 0.000 0.541 30 C N -0.918 118.360 119.300 -0.037 0.000 2.457 30 C HA -0.141 4.280 4.460 -0.066 0.000 0.278 30 C C 2.452 177.459 174.990 0.028 0.000 1.309 30 C CA 1.062 60.054 59.018 -0.043 0.000 1.735 30 C CB -1.235 26.445 27.740 -0.100 0.000 1.992 30 C HN 0.629 nan 8.230 nan 0.000 0.493 31 H N 0.836 119.908 119.070 0.003 0.000 2.387 31 H HA -0.047 4.469 4.556 -0.066 0.000 0.299 31 H C 2.422 177.749 175.328 -0.002 0.000 1.090 31 H CA 1.187 57.237 56.048 0.003 0.000 1.332 31 H CB -0.099 29.658 29.762 -0.008 0.000 1.386 31 H HN 0.502 nan 8.280 nan 0.000 0.516 32 A N 1.439 124.312 122.820 0.088 0.000 1.855 32 A HA -0.109 4.172 4.320 -0.066 0.000 0.215 32 A C 2.585 180.184 177.584 0.025 0.000 1.191 32 A CA 1.373 53.438 52.037 0.046 0.000 0.613 32 A CB -1.031 17.984 19.000 0.026 0.000 0.829 32 A HN 0.451 nan 8.150 nan 0.000 0.442 33 A N -0.232 122.598 122.820 0.016 0.000 1.883 33 A HA -0.079 4.201 4.320 -0.066 0.000 0.217 33 A C 2.173 179.696 177.584 -0.101 0.000 1.186 33 A CA 1.635 53.651 52.037 -0.035 0.000 0.624 33 A CB -0.693 18.287 19.000 -0.033 0.000 0.822 33 A HN 0.479 nan 8.150 nan 0.000 0.444 34 L N -0.934 120.247 121.223 -0.070 0.000 2.141 34 L HA -0.156 4.145 4.340 -0.066 0.000 0.209 34 L C 2.376 179.206 176.870 -0.067 0.000 1.094 34 L CA 1.422 56.177 54.840 -0.141 0.000 0.763 34 L CB -0.550 41.568 42.059 0.097 0.000 0.908 34 L HN 0.410 nan 8.230 nan 0.000 0.437 35 N N -0.711 118.006 118.700 0.028 0.000 2.142 35 N HA -0.145 4.555 4.740 -0.066 0.000 0.186 35 N C 1.754 177.270 175.510 0.009 0.000 1.023 35 N CA 1.571 54.656 53.050 0.057 0.000 0.852 35 N CB 0.027 38.547 38.487 0.056 0.000 0.998 35 N HN 0.118 nan 8.380 nan 0.000 0.424 36 T N 0.683 115.216 114.554 -0.034 0.000 2.708 36 T HA -0.084 4.226 4.350 -0.066 0.000 0.266 36 T C 1.868 176.516 174.700 -0.087 0.000 1.037 36 T CA 0.942 63.014 62.100 -0.047 0.000 1.146 36 T CB -0.335 68.505 68.868 -0.047 0.000 0.865 36 T HN 0.135 nan 8.240 nan 0.000 0.435 37 L N -0.448 120.651 121.223 -0.206 0.000 1.994 37 L HA -0.058 4.242 4.340 -0.066 0.000 0.208 37 L C 2.321 179.056 176.870 -0.226 0.000 1.071 37 L CA 1.502 56.150 54.840 -0.320 0.000 0.745 37 L CB -0.502 41.189 42.059 -0.613 0.000 0.892 37 L HN 0.231 nan 8.230 nan 0.000 0.431 38 F N -0.665 119.289 119.950 0.007 0.000 2.317 38 F HA -0.013 4.473 4.527 -0.067 0.000 0.293 38 F C 2.440 178.242 175.800 0.003 0.000 1.085 38 F CA 0.616 58.618 58.000 0.004 0.000 1.390 38 F CB -0.342 38.658 39.000 0.001 0.000 1.077 38 F HN 0.040 nan 8.300 nan 0.000 0.517 39 E N 0.006 120.307 120.200 0.169 0.000 2.162 39 E HA -0.007 4.303 4.350 -0.066 0.000 0.193 39 E C 1.862 178.496 176.600 0.057 0.000 0.953 39 E CA 0.388 56.849 56.400 0.102 0.000 0.849 39 E CB 0.073 29.825 29.700 0.087 0.000 0.810 39 E HN 0.292 nan 8.360 nan 0.000 0.470 40 K N 0.752 121.173 120.400 0.035 0.000 2.067 40 K HA 0.070 4.351 4.320 -0.066 0.000 0.203 40 K C 1.961 178.570 176.600 0.015 0.000 1.048 40 K CA 0.736 57.034 56.287 0.018 0.000 0.954 40 K CB 0.151 32.655 32.500 0.006 0.000 0.737 40 K HN 0.001 nan 8.250 nan 0.000 0.444 41 L N 0.799 122.026 121.223 0.007 0.000 2.558 41 L HA 0.112 4.413 4.340 -0.066 0.000 0.225 41 L C -0.050 176.835 176.870 0.025 0.000 1.128 41 L CA 0.105 54.949 54.840 0.005 0.000 0.868 41 L CB -0.178 41.871 42.059 -0.017 0.000 1.006 41 L HN 0.118 nan 8.230 nan 0.000 0.454 42 K N -0.087 120.343 120.400 0.050 0.000 3.071 42 K HA -0.150 4.130 4.320 -0.066 0.000 0.265 42 K C -0.312 176.341 176.600 0.088 0.000 1.060 42 K CA -0.033 56.298 56.287 0.073 0.000 0.767 42 K CB -1.949 30.580 32.500 0.049 0.000 1.241 42 K HN 0.071 nan 8.250 nan 0.000 0.486 43 V N 1.450 121.429 119.914 0.109 0.000 2.470 43 V HA 0.085 4.166 4.120 -0.066 0.000 0.276 43 V C -1.607 174.615 176.094 0.213 0.000 1.040 43 V CA -1.236 61.138 62.300 0.123 0.000 1.008 43 V CB 0.553 32.418 31.823 0.070 0.000 0.990 43 V HN 0.095 nan 8.190 nan 0.000 0.477 44 P HA 0.122 nan 4.420 nan 0.000 0.265 44 P C 0.773 178.168 177.300 0.158 0.000 1.193 44 P CA -0.001 63.167 63.100 0.114 0.000 0.765 44 P CB 0.429 32.171 31.700 0.069 0.000 0.823 45 R N 1.665 122.199 120.500 0.057 0.000 2.152 45 R HA -0.092 4.208 4.340 -0.066 0.000 0.232 45 R C 1.829 178.156 176.300 0.045 0.000 1.117 45 R CA 1.754 57.843 56.100 -0.018 0.000 0.981 45 R CB -0.790 29.324 30.300 -0.309 0.000 0.870 45 R HN 0.580 nan 8.270 nan 0.000 0.451 46 S N 0.912 116.631 115.700 0.032 0.000 2.500 46 S HA -0.058 4.372 4.470 -0.066 0.000 0.239 46 S C 1.497 176.136 174.600 0.065 0.000 0.989 46 S CA 0.858 59.081 58.200 0.037 0.000 0.951 46 S CB -0.003 63.211 63.200 0.024 0.000 0.759 46 S HN 0.302 nan 8.310 nan 0.000 0.523 47 K N 0.554 121.012 120.400 0.096 0.000 2.367 47 K HA 0.250 4.531 4.320 -0.066 0.000 0.194 47 K C -0.554 176.118 176.600 0.121 0.000 1.027 47 K CA 0.102 56.448 56.287 0.099 0.000 1.075 47 K CB 0.662 33.217 32.500 0.092 0.000 0.845 47 K HN 0.251 nan 8.250 nan 0.000 0.529 48 V N 2.253 122.263 119.914 0.160 0.000 2.448 48 V HA 0.242 4.323 4.120 -0.066 0.000 0.295 48 V C -0.754 175.417 176.094 0.127 0.000 1.025 48 V CA -1.049 61.353 62.300 0.169 0.000 0.859 48 V CB 1.663 33.655 31.823 0.281 0.000 0.988 48 V HN 0.032 nan 8.190 nan 0.000 0.431 49 L N 6.590 127.862 121.223 0.081 0.000 2.255 49 L HA 0.568 4.869 4.340 -0.066 0.000 0.289 49 L C -0.365 176.434 176.870 -0.119 0.000 1.046 49 L CA 0.271 55.119 54.840 0.014 0.000 0.816 49 L CB 1.260 43.356 42.059 0.061 0.000 1.197 49 L HN 0.492 nan 8.230 nan 0.000 0.427 50 V N 7.072 126.947 119.914 -0.065 0.000 2.311 50 V HA 0.326 4.407 4.120 -0.066 0.000 0.275 50 V C 0.118 176.135 176.094 -0.130 0.000 1.022 50 V CA -0.524 61.714 62.300 -0.103 0.000 0.830 50 V CB 1.056 32.901 31.823 0.037 0.000 1.012 50 V HN 0.556 nan 8.190 nan 0.000 0.452 51 L N 5.236 126.319 121.223 -0.233 0.000 2.261 51 L HA 0.418 4.719 4.340 -0.066 0.000 0.289 51 L C 0.294 177.100 176.870 -0.106 0.000 1.059 51 L CA -0.391 54.357 54.840 -0.153 0.000 0.816 51 L CB 1.028 42.982 42.059 -0.175 0.000 1.191 51 L HN 0.558 nan 8.230 nan 0.000 0.431 52 Q N 5.059 124.823 119.800 -0.060 0.000 2.553 52 Q HA 0.159 4.460 4.340 -0.066 0.000 0.221 52 Q C 1.139 177.117 176.000 -0.037 0.000 1.219 52 Q CA -0.098 55.675 55.803 -0.051 0.000 0.955 52 Q CB 1.003 29.724 28.738 -0.029 0.000 1.399 52 Q HN 0.745 nan 8.270 nan 0.000 0.551 53 L N 1.120 122.318 121.223 -0.042 0.000 2.189 53 L HA -0.273 4.027 4.340 -0.066 0.000 0.214 53 L C 1.849 178.723 176.870 0.007 0.000 1.097 53 L CA 1.224 56.057 54.840 -0.011 0.000 0.764 53 L CB -0.570 41.486 42.059 -0.004 0.000 0.900 53 L HN 0.510 nan 8.230 nan 0.000 0.436 54 N N -1.375 117.324 118.700 -0.001 0.000 2.494 54 N HA -0.152 4.549 4.740 -0.066 0.000 0.182 54 N C 0.708 176.251 175.510 0.055 0.000 1.076 54 N CA 0.847 53.927 53.050 0.050 0.000 0.908 54 N CB -0.262 38.285 38.487 0.101 0.000 0.967 54 N HN 0.307 nan 8.380 nan 0.000 0.449 55 D N -0.105 120.315 120.400 0.032 0.000 2.368 55 D HA 0.258 4.859 4.640 -0.066 0.000 0.218 55 D C -0.185 176.132 176.300 0.029 0.000 1.112 55 D CA 0.119 54.139 54.000 0.033 0.000 0.834 55 D CB 0.388 41.203 40.800 0.024 0.000 0.953 55 D HN 0.295 nan 8.370 nan 0.000 0.505 56 M N -0.107 119.511 119.600 0.030 0.000 2.457 56 M HA 0.221 4.661 4.480 -0.066 0.000 0.300 56 M C 1.162 177.484 176.300 0.037 0.000 1.141 56 M CA -0.663 54.656 55.300 0.032 0.000 0.901 56 M CB 3.445 36.062 32.600 0.029 0.000 1.687 56 M HN -0.368 nan 8.290 nan 0.000 0.449 57 K N 1.548 121.971 120.400 0.039 0.000 2.044 57 K HA -0.160 4.121 4.320 -0.066 0.000 0.210 57 K C 0.994 177.621 176.600 0.044 0.000 1.049 57 K CA 1.948 58.259 56.287 0.040 0.000 0.927 57 K CB 0.200 32.724 32.500 0.039 0.000 0.713 57 K HN 0.694 nan 8.250 nan 0.000 0.443 58 E N -0.587 119.644 120.200 0.052 0.000 2.511 58 E HA -0.040 4.270 4.350 -0.066 0.000 0.196 58 E C 1.607 178.236 176.600 0.049 0.000 1.066 58 E CA 0.193 56.628 56.400 0.058 0.000 0.871 58 E CB 0.073 29.821 29.700 0.080 0.000 0.863 58 E HN 0.562 nan 8.360 nan 0.000 0.520 59 G N 1.987 110.813 108.800 0.043 0.000 2.703 59 G HA2 -0.415 3.506 3.960 -0.066 0.000 0.222 59 G HA3 -0.415 3.506 3.960 -0.066 0.000 0.222 59 G C 1.599 176.524 174.900 0.043 0.000 1.183 59 G CA 1.361 46.484 45.100 0.039 0.000 0.775 59 G HN 0.411 nan 8.290 nan 0.000 0.615 60 A N 0.311 123.157 122.820 0.043 0.000 1.897 60 A HA 0.022 4.302 4.320 -0.066 0.000 0.215 60 A C 2.107 179.718 177.584 0.044 0.000 1.181 60 A CA 1.928 53.989 52.037 0.041 0.000 0.620 60 A CB -0.332 18.689 19.000 0.036 0.000 0.821 60 A HN 0.344 nan 8.150 nan 0.000 0.443 61 D N 0.266 120.694 120.400 0.046 0.000 2.144 61 D HA -0.134 4.466 4.640 -0.066 0.000 0.199 61 D C 1.912 178.244 176.300 0.053 0.000 0.984 61 D CA 1.277 55.306 54.000 0.050 0.000 0.834 61 D CB -0.275 40.557 40.800 0.053 0.000 0.955 61 D HN 0.528 nan 8.370 nan 0.000 0.465 62 I N 0.790 121.392 120.570 0.054 0.000 2.142 62 I HA -0.277 3.853 4.170 -0.066 0.000 0.240 62 I C 2.728 178.893 176.117 0.080 0.000 1.078 62 I CA 1.032 62.367 61.300 0.059 0.000 1.343 62 I CB -0.338 37.700 38.000 0.064 0.000 1.046 62 I HN -0.031 nan 8.210 nan 0.000 0.405 63 Q N 0.795 120.642 119.800 0.078 0.000 2.135 63 Q HA -0.230 4.071 4.340 -0.066 0.000 0.204 63 Q C 2.288 178.350 176.000 0.104 0.000 0.981 63 Q CA 2.006 57.862 55.803 0.089 0.000 0.856 63 Q CB -0.072 28.706 28.738 0.066 0.000 0.902 63 Q HN 0.571 nan 8.270 nan 0.000 0.425 64 A N 0.317 123.189 122.820 0.087 0.000 1.897 64 A HA -0.037 4.243 4.320 -0.066 0.000 0.215 64 A C 2.233 179.895 177.584 0.129 0.000 1.181 64 A CA 1.344 53.445 52.037 0.108 0.000 0.620 64 A CB -0.821 18.221 19.000 0.070 0.000 0.821 64 A HN 0.508 nan 8.150 nan 0.000 0.443 65 A N -0.190 122.679 122.820 0.081 0.000 1.940 65 A HA -0.084 4.197 4.320 -0.066 0.000 0.219 65 A C 2.131 179.737 177.584 0.037 0.000 1.176 65 A CA 1.585 53.650 52.037 0.047 0.000 0.631 65 A CB -0.586 18.426 19.000 0.019 0.000 0.814 65 A HN 0.471 nan 8.150 nan 0.000 0.446 66 L N -2.304 118.961 121.223 0.070 0.000 2.156 66 L HA -0.136 4.164 4.340 -0.066 0.000 0.208 66 L C 2.502 179.413 176.870 0.067 0.000 1.095 66 L CA 1.292 56.173 54.840 0.069 0.000 0.770 66 L CB -0.506 41.638 42.059 0.141 0.000 0.914 66 L HN 0.591 nan 8.230 nan 0.000 0.439 67 Y N 1.163 121.467 120.300 0.006 0.000 2.114 67 Y HA -0.260 4.253 4.550 -0.062 0.000 0.284 67 Y C 2.567 178.457 175.900 -0.015 0.000 1.143 67 Y CA 1.609 59.707 58.100 -0.003 0.000 1.135 67 Y CB -0.026 38.438 38.460 0.005 0.000 0.980 67 Y HN 0.102 nan 8.280 nan 0.000 0.499 68 E N 0.455 120.607 120.200 -0.081 0.000 2.118 68 E HA -0.208 4.102 4.350 -0.066 0.000 0.195 68 E C 2.317 178.807 176.600 -0.184 0.000 0.992 68 E CA 1.739 58.046 56.400 -0.154 0.000 0.804 68 E CB -0.432 29.252 29.700 -0.027 0.000 0.741 68 E HN 0.631 nan 8.360 nan 0.000 0.458 69 I N 0.911 121.398 120.570 -0.139 0.000 2.277 69 I HA -0.236 3.894 4.170 -0.066 0.000 0.243 69 I C 1.398 177.417 176.117 -0.163 0.000 1.094 69 I CA 1.532 62.756 61.300 -0.126 0.000 1.393 69 I CB -0.098 37.842 38.000 -0.100 0.000 1.078 69 I HN 0.126 nan 8.210 nan 0.000 0.417 70 N N -0.753 117.819 118.700 -0.213 0.000 2.143 70 N HA 0.191 4.892 4.740 -0.066 0.000 0.222 70 N C 1.133 176.506 175.510 -0.229 0.000 1.264 70 N CA 0.474 53.351 53.050 -0.288 0.000 0.897 70 N CB 1.040 39.129 38.487 -0.663 0.000 1.092 70 N HN 0.227 nan 8.380 nan 0.000 0.516 71 G N -0.012 108.607 108.800 -0.301 0.000 2.234 71 G HA2 -0.407 3.514 3.960 -0.066 0.000 0.260 71 G HA3 -0.407 3.514 3.960 -0.066 0.000 0.260 71 G C -0.095 174.828 174.900 0.039 0.000 0.987 71 G CA 0.499 45.416 45.100 -0.304 0.000 0.625 71 G HN 0.665 nan 8.290 nan 0.000 0.532 72 Q N 0.602 120.447 119.800 0.075 0.000 2.327 72 Q HA 0.500 4.800 4.340 -0.066 0.000 0.254 72 Q C 1.650 177.798 176.000 0.246 0.000 0.952 72 Q CA 0.015 55.915 55.803 0.162 0.000 0.884 72 Q CB 0.275 29.108 28.738 0.157 0.000 1.224 72 Q HN 0.621 nan 8.270 nan 0.000 0.422 73 R N 0.799 121.407 120.500 0.181 0.000 2.476 73 R HA 0.175 4.475 4.340 -0.066 0.000 0.276 73 R C 0.000 176.334 176.300 0.057 0.000 0.941 73 R CA 0.104 56.273 56.100 0.115 0.000 1.088 73 R CB 0.283 30.583 30.300 -0.000 0.000 1.216 73 R HN 0.592 nan 8.270 nan 0.000 0.533 74 T N -0.624 113.958 114.554 0.047 0.000 2.936 74 T HA 0.588 4.899 4.350 -0.066 0.000 0.282 74 T C 0.293 175.006 174.700 0.021 0.000 1.003 74 T CA -0.615 61.492 62.100 0.011 0.000 1.005 74 T CB 2.052 70.896 68.868 -0.041 0.000 1.097 74 T HN 0.087 nan 8.240 nan 0.000 0.532 75 V N -1.550 118.363 119.914 -0.003 0.000 2.628 75 V HA 0.781 4.861 4.120 -0.066 0.000 0.306 75 V C -2.791 173.291 176.094 -0.020 0.000 1.045 75 V CA -2.812 59.485 62.300 -0.005 0.000 0.905 75 V CB 1.185 32.993 31.823 -0.025 0.000 0.997 75 V HN 0.898 nan 8.190 nan 0.000 0.436 76 P HA 0.268 nan 4.420 nan 0.000 0.275 76 P C -1.013 176.304 177.300 0.028 0.000 1.227 76 P CA -0.067 63.031 63.100 -0.002 0.000 0.781 76 P CB 0.715 32.408 31.700 -0.011 0.000 0.906 77 N N 2.845 121.596 118.700 0.084 0.000 2.518 77 N HA 0.345 5.046 4.740 -0.066 0.000 0.254 77 N C -0.949 174.718 175.510 0.261 0.000 0.979 77 N CA -0.477 52.685 53.050 0.186 0.000 0.930 77 N CB 0.093 38.744 38.487 0.273 0.000 1.152 77 N HN 0.306 nan 8.380 nan 0.000 0.505 78 I N 3.159 123.815 120.570 0.142 0.000 2.377 78 I HA 0.316 4.447 4.170 -0.066 0.000 0.293 78 I C -0.765 175.407 176.117 0.091 0.000 0.987 78 I CA -0.786 60.596 61.300 0.136 0.000 1.185 78 I CB 0.997 38.990 38.000 -0.011 0.000 1.341 78 I HN 0.307 nan 8.210 nan 0.000 0.455 79 Y N 5.976 126.409 120.300 0.222 0.000 2.393 79 Y HA 0.596 5.123 4.550 -0.040 0.000 0.341 79 Y C -0.179 175.785 175.900 0.106 0.000 0.988 79 Y CA -0.625 57.575 58.100 0.167 0.000 1.078 79 Y CB 1.860 40.421 38.460 0.167 0.000 1.203 79 Y HN 0.333 nan 8.280 nan 0.000 0.453 80 I N 3.289 123.963 120.570 0.174 0.000 2.389 80 I HA 0.211 4.341 4.170 -0.066 0.000 0.288 80 I C 0.188 176.373 176.117 0.114 0.000 0.999 80 I CA -0.594 60.775 61.300 0.115 0.000 1.129 80 I CB 1.260 39.286 38.000 0.043 0.000 1.288 80 I HN 0.772 nan 8.210 nan 0.000 0.444 81 N N 5.028 123.792 118.700 0.106 0.000 2.725 81 N HA -0.218 4.483 4.740 -0.066 0.000 0.251 81 N C 1.001 176.567 175.510 0.093 0.000 1.031 81 N CA 0.630 53.729 53.050 0.082 0.000 0.720 81 N CB -0.285 38.236 38.487 0.057 0.000 0.930 81 N HN 1.206 nan 8.380 nan 0.000 0.543 82 G N 0.068 108.943 108.800 0.125 0.000 2.196 82 G HA2 -0.362 3.558 3.960 -0.066 0.000 0.268 82 G HA3 -0.362 3.558 3.960 -0.066 0.000 0.268 82 G C -0.008 175.036 174.900 0.240 0.000 0.975 82 G CA 1.177 46.352 45.100 0.126 0.000 0.648 82 G HN 0.683 nan 8.290 nan 0.000 0.538 83 K N 0.530 121.065 120.400 0.226 0.000 2.185 83 K HA 0.403 4.683 4.320 -0.066 0.000 0.269 83 K C -0.029 176.632 176.600 0.103 0.000 0.987 83 K CA -0.885 55.500 56.287 0.164 0.000 0.865 83 K CB 0.422 32.962 32.500 0.068 0.000 1.090 83 K HN 0.319 nan 8.250 nan 0.000 0.450 84 H N 6.611 125.588 119.070 -0.155 0.000 2.878 84 H HA 0.058 4.570 4.556 -0.074 0.000 0.290 84 H C 0.580 175.700 175.328 -0.348 0.000 1.065 84 H CA -0.410 55.275 56.048 -0.606 0.000 1.477 84 H CB 0.762 30.186 29.762 -0.563 0.000 1.484 84 H HN 0.594 nan 8.280 nan 0.000 0.504 85 I N 3.986 124.128 120.570 -0.713 0.000 2.556 85 I HA 0.095 4.226 4.170 -0.066 0.000 0.251 85 I C 1.796 177.531 176.117 -0.637 0.000 1.105 85 I CA 1.597 62.596 61.300 -0.502 0.000 1.436 85 I CB -0.804 37.046 38.000 -0.250 0.000 1.139 85 I HN 0.949 nan 8.210 nan 0.000 0.438 86 G N -0.276 108.072 108.800 -0.753 0.000 2.395 86 G HA2 0.021 3.941 3.960 -0.066 0.000 0.201 86 G HA3 0.021 3.941 3.960 -0.066 0.000 0.201 86 G C 0.127 174.923 174.900 -0.173 0.000 1.206 86 G CA -0.318 44.522 45.100 -0.434 0.000 1.210 86 G HN 0.613 nan 8.290 nan 0.000 0.557 87 G N -0.801 107.926 108.800 -0.123 0.000 2.702 87 G HA2 0.471 4.391 3.960 -0.066 0.000 0.254 87 G HA3 0.471 4.391 3.960 -0.066 0.000 0.254 87 G C 0.822 175.679 174.900 -0.072 0.000 1.380 87 G CA 0.937 45.986 45.100 -0.085 0.000 1.042 87 G HN 1.028 nan 8.290 nan 0.000 0.557 88 N N 0.090 118.765 118.700 -0.041 0.000 2.188 88 N HA -0.129 4.572 4.740 -0.066 0.000 0.184 88 N C 1.817 177.321 175.510 -0.009 0.000 1.018 88 N CA 2.037 55.087 53.050 0.001 0.000 0.858 88 N CB -0.094 38.447 38.487 0.090 0.000 0.989 88 N HN 0.481 nan 8.380 nan 0.000 0.426 89 D N 0.187 120.572 120.400 -0.024 0.000 2.116 89 D HA -0.214 4.387 4.640 -0.066 0.000 0.193 89 D C 1.134 177.408 176.300 -0.044 0.000 0.998 89 D CA 1.398 55.381 54.000 -0.027 0.000 0.836 89 D CB -0.857 39.918 40.800 -0.043 0.000 0.951 89 D HN 0.275 nan 8.370 nan 0.000 0.449 90 D N -0.038 120.320 120.400 -0.071 0.000 2.104 90 D HA -0.125 4.476 4.640 -0.066 0.000 0.194 90 D C 2.212 178.462 176.300 -0.082 0.000 0.994 90 D CA 0.649 54.595 54.000 -0.090 0.000 0.830 90 D CB -0.367 40.349 40.800 -0.139 0.000 0.959 90 D HN 0.174 nan 8.370 nan 0.000 0.452 91 L N 1.121 122.298 121.223 -0.078 0.000 2.046 91 L HA -0.181 4.119 4.340 -0.066 0.000 0.208 91 L C 2.125 178.967 176.870 -0.046 0.000 1.077 91 L CA 1.623 56.423 54.840 -0.066 0.000 0.747 91 L CB -0.401 41.620 42.059 -0.064 0.000 0.896 91 L HN -0.098 nan 8.230 nan 0.000 0.432 92 Q N -0.566 119.214 119.800 -0.033 0.000 2.172 92 Q HA -0.186 4.115 4.340 -0.066 0.000 0.200 92 Q C 2.145 178.132 176.000 -0.022 0.000 0.964 92 Q CA 1.321 57.112 55.803 -0.020 0.000 0.855 92 Q CB -0.235 28.500 28.738 -0.005 0.000 0.918 92 Q HN 0.662 nan 8.270 nan 0.000 0.444 93 E N 0.575 120.757 120.200 -0.028 0.000 2.072 93 E HA -0.107 4.203 4.350 -0.066 0.000 0.191 93 E C 2.010 178.592 176.600 -0.030 0.000 0.985 93 E CA 0.412 56.796 56.400 -0.028 0.000 0.801 93 E CB 0.065 29.745 29.700 -0.034 0.000 0.750 93 E HN 0.279 nan 8.360 nan 0.000 0.452 94 L N 0.320 121.520 121.223 -0.038 0.000 2.191 94 L HA -0.169 4.132 4.340 -0.066 0.000 0.212 94 L C 2.645 179.499 176.870 -0.027 0.000 1.103 94 L CA 1.012 55.831 54.840 -0.036 0.000 0.769 94 L CB -0.255 41.777 42.059 -0.045 0.000 0.908 94 L HN 0.074 nan 8.230 nan 0.000 0.438 95 R N -0.021 120.464 120.500 -0.025 0.000 2.090 95 R HA -0.129 4.171 4.340 -0.066 0.000 0.228 95 R C 1.968 178.259 176.300 -0.015 0.000 1.110 95 R CA 1.184 57.273 56.100 -0.019 0.000 0.973 95 R CB -0.163 30.127 30.300 -0.018 0.000 0.869 95 R HN 0.438 nan 8.270 nan 0.000 0.440 96 E N -0.234 119.958 120.200 -0.015 0.000 2.285 96 E HA -0.072 4.238 4.350 -0.066 0.000 0.194 96 E C 1.422 178.015 176.600 -0.011 0.000 0.997 96 E CA 1.371 57.764 56.400 -0.011 0.000 0.845 96 E CB 0.261 29.955 29.700 -0.010 0.000 0.782 96 E HN 0.377 nan 8.360 nan 0.000 0.491 97 T N -3.109 111.436 114.554 -0.014 0.000 3.107 97 T HA 0.244 4.554 4.350 -0.066 0.000 0.249 97 T C 1.518 176.211 174.700 -0.012 0.000 1.096 97 T CA 0.229 62.321 62.100 -0.013 0.000 1.012 97 T CB 0.542 69.400 68.868 -0.016 0.000 0.977 97 T HN 0.200 nan 8.240 nan 0.000 0.527 98 G N 1.709 110.502 108.800 -0.012 0.000 2.160 98 G HA2 -0.261 3.660 3.960 -0.066 0.000 0.251 98 G HA3 -0.261 3.660 3.960 -0.066 0.000 0.251 98 G C 0.429 175.322 174.900 -0.011 0.000 1.008 98 G CA 0.425 45.519 45.100 -0.010 0.000 0.724 98 G HN 0.618 nan 8.290 nan 0.000 0.514 99 E N -1.196 118.995 120.200 -0.015 0.000 2.460 99 E HA 0.244 4.554 4.350 -0.066 0.000 0.200 99 E C 2.275 178.864 176.600 -0.018 0.000 1.011 99 E CA 0.088 56.478 56.400 -0.016 0.000 0.912 99 E CB 0.242 29.930 29.700 -0.019 0.000 0.953 99 E HN 0.402 nan 8.360 nan 0.000 0.494 100 L N 1.646 122.857 121.223 -0.020 0.000 2.109 100 L HA -0.097 4.204 4.340 -0.066 0.000 0.207 100 L C 1.650 178.511 176.870 -0.015 0.000 1.086 100 L CA 1.772 56.598 54.840 -0.022 0.000 0.760 100 L CB -0.026 42.017 42.059 -0.026 0.000 0.910 100 L HN -0.139 nan 8.230 nan 0.000 0.437 101 E N 0.571 120.764 120.200 -0.011 0.000 2.070 101 E HA -0.292 4.019 4.350 -0.066 0.000 0.197 101 E C 2.009 178.607 176.600 -0.003 0.000 1.004 101 E CA 1.924 58.321 56.400 -0.006 0.000 0.805 101 E CB -0.517 29.180 29.700 -0.005 0.000 0.744 101 E HN 0.799 nan 8.360 nan 0.000 0.451 102 E N 0.678 120.875 120.200 -0.004 0.000 2.204 102 E HA -0.140 4.171 4.350 -0.066 0.000 0.194 102 E C 1.939 178.539 176.600 0.000 0.000 0.989 102 E CA 0.814 57.213 56.400 -0.001 0.000 0.824 102 E CB -0.342 29.357 29.700 -0.002 0.000 0.756 102 E HN 0.271 nan 8.360 nan 0.000 0.477 103 L N 0.527 121.748 121.223 -0.003 0.000 2.240 103 L HA -0.019 4.282 4.340 -0.066 0.000 0.211 103 L C 2.362 179.236 176.870 0.007 0.000 1.106 103 L CA 0.540 55.381 54.840 0.001 0.000 0.793 103 L CB -0.164 41.892 42.059 -0.006 0.000 0.927 103 L HN 0.182 nan 8.230 nan 0.000 0.446 104 L N -0.984 120.242 121.223 0.004 0.000 2.492 104 L HA -0.039 4.261 4.340 -0.066 0.000 0.223 104 L C 2.305 179.183 176.870 0.012 0.000 1.132 104 L CA 0.255 55.099 54.840 0.008 0.000 0.850 104 L CB -0.231 41.829 42.059 0.003 0.000 0.966 104 L HN 0.256 nan 8.230 nan 0.000 0.454 105 E N 1.097 121.303 120.200 0.010 0.000 2.013 105 E HA -0.218 4.093 4.350 -0.066 0.000 0.202 105 E C -0.490 176.119 176.600 0.015 0.000 1.018 105 E CA 1.745 58.152 56.400 0.011 0.000 0.834 105 E CB -1.031 28.674 29.700 0.009 0.000 0.770 105 E HN 0.370 nan 8.360 nan 0.000 0.459 106 P HA -0.174 nan 4.420 nan 0.000 0.218 106 P C 1.508 178.821 177.300 0.022 0.000 1.146 106 P CA 1.355 64.466 63.100 0.018 0.000 0.813 106 P CB -0.110 31.601 31.700 0.019 0.000 0.778 107 I N -1.079 119.506 120.570 0.025 0.000 2.185 107 I HA -0.098 4.032 4.170 -0.066 0.000 0.235 107 I C 1.852 177.988 176.117 0.031 0.000 1.069 107 I CA 0.672 61.991 61.300 0.031 0.000 1.354 107 I CB -0.612 37.409 38.000 0.035 0.000 1.093 107 I HN -0.144 nan 8.210 nan 0.000 0.411 108 L N 0.000 121.240 121.223 0.028 0.000 2.949 108 L HA 0.000 4.301 4.340 -0.066 0.000 0.249 108 L CA 0.000 54.857 54.840 0.029 0.000 0.813 108 L CB 0.000 42.075 42.059 0.027 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502