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 2q3v_1_A DATA FIRST_RESID 19 DATA SEQUENCE KKNRIQVSNT KKPLFFYVNL AKRYXQQYND VELSALGXAI ATVVTVTEIL DATA SEQUENCE KNNGFAVEKK IXTSIVDIKX XXXXXPVQKA KIEITLVKSE KFDELXAAA 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.520 176.600 -0.134 0.000 0.988 19 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 19 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 20 K N 1.406 121.669 120.400 -0.230 0.000 2.209 20 K HA -0.062 4.258 4.320 0.000 0.000 0.204 20 K C 0.858 177.028 176.600 -0.717 0.000 1.048 20 K CA 1.613 57.676 56.287 -0.373 0.000 0.940 20 K CB -0.099 32.195 32.500 -0.344 0.000 0.729 20 K HN 0.328 nan 8.250 nan 0.000 0.451 21 N N 0.501 118.784 118.700 -0.694 0.000 2.275 21 N HA -0.028 4.712 4.740 0.000 0.000 0.236 21 N C -0.515 174.952 175.510 -0.073 0.000 1.154 21 N CA -0.168 52.523 53.050 -0.598 0.000 0.866 21 N CB 0.344 38.405 38.487 -0.711 0.000 1.093 21 N HN -0.010 nan 8.380 nan 0.000 0.515 22 R N 0.797 121.298 120.500 0.002 0.000 2.393 22 R HA 0.511 4.851 4.340 0.000 0.000 0.315 22 R C -1.090 175.312 176.300 0.169 0.000 0.952 22 R CA -0.516 55.630 56.100 0.077 0.000 0.842 22 R CB 0.930 31.238 30.300 0.013 0.000 1.163 22 R HN 0.032 nan 8.270 nan 0.000 0.450 23 I N 4.047 124.701 120.570 0.140 0.000 2.377 23 I HA 0.243 4.413 4.170 0.000 0.000 0.293 23 I C -0.277 175.887 176.117 0.078 0.000 0.987 23 I CA -0.698 60.673 61.300 0.118 0.000 1.185 23 I CB 2.034 40.049 38.000 0.024 0.000 1.341 23 I HN 0.517 nan 8.210 nan 0.000 0.455 24 Q N 5.190 125.053 119.800 0.105 0.000 2.333 24 Q HA 0.428 4.769 4.340 0.000 0.000 0.265 24 Q C -1.064 174.977 176.000 0.068 0.000 0.989 24 Q CA -0.702 55.135 55.803 0.056 0.000 0.842 24 Q CB 2.839 31.612 28.738 0.058 0.000 1.262 24 Q HN 0.414 nan 8.270 nan 0.000 0.451 25 V N 2.773 122.641 119.914 -0.077 0.000 2.389 25 V HA 0.178 4.298 4.120 0.000 0.000 0.264 25 V C 0.389 176.432 176.094 -0.084 0.000 1.049 25 V CA 0.338 62.488 62.300 -0.250 0.000 0.932 25 V CB 0.694 32.172 31.823 -0.574 0.000 1.011 25 V HN 0.949 nan 8.190 nan 0.000 0.475 26 S N 2.252 117.979 115.700 0.045 0.000 3.029 26 S HA 0.197 4.668 4.470 0.000 0.000 0.244 26 S C -0.306 174.340 174.600 0.077 0.000 0.814 26 S CA -0.627 57.598 58.200 0.041 0.000 1.148 26 S CB -0.153 63.069 63.200 0.037 0.000 1.253 26 S HN 0.551 nan 8.310 nan 0.000 0.555 27 N N 2.329 121.115 118.700 0.143 0.000 2.531 27 N HA 0.272 5.012 4.740 0.000 0.000 0.268 27 N C 0.890 176.463 175.510 0.106 0.000 1.023 27 N CA 0.187 53.305 53.050 0.113 0.000 0.896 27 N CB 2.102 40.654 38.487 0.107 0.000 1.233 27 N HN 0.363 nan 8.380 nan 0.000 0.512 28 T N 0.236 114.820 114.554 0.050 0.000 3.072 28 T HA 0.026 4.376 4.350 0.000 0.000 0.266 28 T C 1.152 175.864 174.700 0.021 0.000 1.127 28 T CA 1.010 63.132 62.100 0.037 0.000 1.107 28 T CB 0.080 68.957 68.868 0.015 0.000 0.910 28 T HN 0.388 nan 8.240 nan 0.000 0.513 29 K N 0.336 120.735 120.400 -0.001 0.000 2.305 29 K HA 0.131 4.452 4.320 0.000 0.000 0.199 29 K C 0.669 177.237 176.600 -0.054 0.000 1.047 29 K CA 0.245 56.512 56.287 -0.033 0.000 0.976 29 K CB 0.170 32.637 32.500 -0.056 0.000 0.765 29 K HN 0.183 nan 8.250 nan 0.000 0.474 30 K N 2.001 122.370 120.400 -0.051 0.000 2.319 30 K HA 0.128 4.448 4.320 0.000 0.000 0.265 30 K C -2.330 174.265 176.600 -0.008 0.000 1.000 30 K CA -1.531 54.685 56.287 -0.118 0.000 0.943 30 K CB 0.019 32.382 32.500 -0.230 0.000 0.950 30 K HN -0.041 nan 8.250 nan 0.000 0.485 31 P HA 0.127 nan 4.420 nan 0.000 0.281 31 P C 0.832 178.166 177.300 0.057 0.000 1.249 31 P CA -0.662 62.433 63.100 -0.008 0.000 0.810 31 P CB 0.631 32.328 31.700 -0.006 0.000 1.008 32 L N 1.764 122.963 121.223 -0.040 0.000 2.013 32 L HA -0.198 4.142 4.340 0.000 0.000 0.212 32 L C 1.893 178.840 176.870 0.128 0.000 1.073 32 L CA 2.094 56.945 54.840 0.018 0.000 0.753 32 L CB -1.188 40.737 42.059 -0.223 0.000 0.890 32 L HN 0.213 nan 8.230 nan 0.000 0.432 33 F N -1.152 118.840 119.950 0.070 0.000 2.333 33 F HA -0.188 4.340 4.527 0.000 0.000 0.300 33 F C 2.301 178.085 175.800 -0.025 0.000 1.083 33 F CA 0.695 58.704 58.000 0.014 0.000 1.395 33 F CB -1.484 37.517 39.000 0.001 0.000 1.056 33 F HN 0.206 nan 8.300 nan 0.000 0.529 34 F N -0.073 119.869 119.950 -0.014 0.000 2.161 34 F HA -0.279 4.248 4.527 0.000 0.000 0.300 34 F C 1.934 177.572 175.800 -0.270 0.000 1.089 34 F CA 1.647 59.516 58.000 -0.218 0.000 1.282 34 F CB -0.816 37.914 39.000 -0.451 0.000 1.010 34 F HN -0.033 nan 8.300 nan 0.000 0.485 35 Y N -0.850 119.364 120.300 -0.144 0.000 2.365 35 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 35 Y C 2.403 178.176 175.900 -0.212 0.000 1.119 35 Y CA 1.030 58.969 58.100 -0.269 0.000 1.203 35 Y CB -0.999 37.422 38.460 -0.066 0.000 1.026 35 Y HN -0.097 nan 8.280 nan 0.000 0.549 36 V N 0.366 120.317 119.914 0.063 0.000 2.283 36 V HA -0.250 3.870 4.120 0.000 0.000 0.243 36 V C 1.892 177.903 176.094 -0.140 0.000 1.039 36 V CA 1.946 64.245 62.300 -0.002 0.000 1.016 36 V CB -0.530 31.361 31.823 0.113 0.000 0.650 36 V HN 0.393 nan 8.190 nan 0.000 0.449 37 N N 0.125 118.736 118.700 -0.148 0.000 2.188 37 N HA -0.114 4.627 4.740 0.000 0.000 0.184 37 N C 1.629 176.997 175.510 -0.237 0.000 1.018 37 N CA 1.074 54.009 53.050 -0.191 0.000 0.858 37 N CB -0.483 37.920 38.487 -0.141 0.000 0.989 37 N HN 0.334 nan 8.380 nan 0.000 0.426 38 L N 1.067 122.051 121.223 -0.398 0.000 2.083 38 L HA 0.008 4.348 4.340 0.000 0.000 0.209 38 L C 2.039 178.583 176.870 -0.543 0.000 1.083 38 L CA 1.296 55.798 54.840 -0.563 0.000 0.752 38 L CB -0.797 40.706 42.059 -0.927 0.000 0.899 38 L HN 0.117 nan 8.230 nan 0.000 0.433 39 A N -0.866 121.733 122.820 -0.368 0.000 1.930 39 A HA -0.211 4.109 4.320 0.000 0.000 0.217 39 A C 2.321 179.874 177.584 -0.052 0.000 1.175 39 A CA 1.784 53.693 52.037 -0.214 0.000 0.627 39 A CB -0.419 18.510 19.000 -0.119 0.000 0.815 39 A HN 0.479 nan 8.150 nan 0.000 0.443 40 K N -0.882 119.487 120.400 -0.050 0.000 2.057 40 K HA -0.063 4.257 4.320 0.000 0.000 0.206 40 K C 2.221 178.948 176.600 0.212 0.000 1.050 40 K CA 0.980 57.337 56.287 0.117 0.000 0.935 40 K CB -0.125 32.347 32.500 -0.046 0.000 0.715 40 K HN 0.179 nan 8.250 nan 0.000 0.439 41 R N 0.204 120.765 120.500 0.101 0.000 2.096 41 R HA -0.035 4.305 4.340 0.000 0.000 0.235 41 R C 1.040 177.527 176.300 0.312 0.000 1.127 41 R CA 1.057 57.263 56.100 0.176 0.000 0.968 41 R CB -0.581 29.797 30.300 0.129 0.000 0.861 41 R HN 0.154 nan 8.270 nan 0.000 0.440 45 Q N -0.399 119.335 119.800 -0.109 0.000 2.178 45 Q HA 0.068 4.408 4.340 0.000 0.000 0.195 45 Q C 0.700 176.406 176.000 -0.489 0.000 0.960 45 Q CA 1.132 56.693 55.803 -0.403 0.000 0.843 45 Q CB 0.326 28.577 28.738 -0.812 0.000 0.927 45 Q HN 0.327 nan 8.270 nan 0.000 0.487 46 Y N -0.112 120.164 120.300 -0.040 0.000 2.449 46 Y HA 0.177 4.727 4.550 -0.000 0.000 0.254 46 Y C 0.607 176.476 175.900 -0.051 0.000 1.140 46 Y CA -0.248 57.820 58.100 -0.052 0.000 1.272 46 Y CB 0.660 39.076 38.460 -0.073 0.000 1.114 46 Y HN 0.105 nan 8.280 nan 0.000 0.525 47 N N -0.850 117.872 118.700 0.036 0.000 1.675 47 N HA -0.181 4.559 4.740 0.000 0.000 0.210 47 N C -0.285 175.197 175.510 -0.046 0.000 1.267 47 N CA 1.863 54.887 53.050 -0.042 0.000 4.051 47 N CB -1.422 37.055 38.487 -0.016 0.000 0.680 47 N HN 0.521 nan 8.380 nan 0.000 0.289 48 D N 1.097 121.517 120.400 0.034 0.000 2.494 48 D HA 0.709 5.349 4.640 0.000 0.000 0.259 48 D C -0.044 176.302 176.300 0.078 0.000 1.109 48 D CA -0.715 53.299 54.000 0.022 0.000 1.040 48 D CB 1.968 42.776 40.800 0.013 0.000 1.175 48 D HN 0.151 nan 8.370 nan 0.000 0.584 49 V N -1.224 118.726 119.914 0.059 0.000 2.950 49 V HA 0.306 4.426 4.120 0.000 0.000 0.295 49 V C -1.809 174.318 176.094 0.055 0.000 1.297 49 V CA -0.600 61.765 62.300 0.108 0.000 0.962 49 V CB 1.862 33.774 31.823 0.149 0.000 1.081 49 V HN 0.629 nan 8.190 nan 0.000 0.432 50 E N 6.002 126.235 120.200 0.054 0.000 2.204 50 E HA 0.656 5.007 4.350 0.000 0.000 0.276 50 E C -1.335 175.281 176.600 0.027 0.000 0.974 50 E CA -0.728 55.687 56.400 0.024 0.000 0.815 50 E CB 2.318 32.023 29.700 0.007 0.000 1.119 50 E HN 0.605 nan 8.360 nan 0.000 0.393 51 L N 2.080 123.305 121.223 0.003 0.000 2.372 51 L HA 0.417 4.757 4.340 0.000 0.000 0.274 51 L C -0.329 176.525 176.870 -0.027 0.000 0.988 51 L CA -0.678 54.152 54.840 -0.017 0.000 0.833 51 L CB 1.554 43.593 42.059 -0.034 0.000 1.236 51 L HN 0.532 nan 8.230 nan 0.000 0.410 52 S N 1.967 117.650 115.700 -0.030 0.000 2.632 52 S HA 1.008 5.479 4.470 0.000 0.000 0.289 52 S C -0.687 173.883 174.600 -0.051 0.000 1.115 52 S CA -0.544 57.637 58.200 -0.032 0.000 0.889 52 S CB 2.894 66.085 63.200 -0.015 0.000 1.116 52 S HN 0.891 nan 8.310 nan 0.000 0.486 53 A N 0.794 123.585 122.820 -0.047 0.000 2.597 53 A HA 0.689 5.009 4.320 0.000 0.000 0.292 53 A C -1.651 175.910 177.584 -0.037 0.000 1.057 53 A CA -0.893 51.111 52.037 -0.054 0.000 0.674 53 A CB 0.615 19.561 19.000 -0.090 0.000 1.278 53 A HN 0.857 nan 8.150 nan 0.000 0.416 54 L N 1.181 122.385 121.223 -0.032 0.000 2.332 54 L HA 0.736 5.076 4.340 0.000 0.000 0.269 54 L C 1.342 178.198 176.870 -0.025 0.000 1.016 54 L CA -0.229 54.597 54.840 -0.023 0.000 0.809 54 L CB 1.299 43.349 42.059 -0.015 0.000 1.280 54 L HN 1.546 nan 8.230 nan 0.000 0.447 58 I N 0.755 121.291 120.570 -0.055 0.000 2.286 58 I HA -0.250 3.920 4.170 0.000 0.000 0.248 58 I C 2.874 178.960 176.117 -0.050 0.000 1.115 58 I CA 1.382 62.651 61.300 -0.051 0.000 1.392 58 I CB -0.235 37.744 38.000 -0.034 0.000 1.065 58 I HN 0.425 nan 8.210 nan 0.000 0.418 59 A N 0.477 123.271 122.820 -0.043 0.000 1.917 59 A HA -0.243 4.077 4.320 0.000 0.000 0.219 59 A C 2.385 179.942 177.584 -0.045 0.000 1.182 59 A CA 2.612 54.628 52.037 -0.035 0.000 0.633 59 A CB -1.092 17.891 19.000 -0.028 0.000 0.819 59 A HN 0.381 nan 8.150 nan 0.000 0.448 60 T N -0.560 113.951 114.554 -0.071 0.000 2.708 60 T HA -0.103 4.247 4.350 0.000 0.000 0.266 60 T C 1.883 176.522 174.700 -0.102 0.000 1.037 60 T CA 1.523 63.567 62.100 -0.093 0.000 1.146 60 T CB -0.395 68.373 68.868 -0.167 0.000 0.865 60 T HN 0.158 nan 8.240 nan 0.000 0.435 61 V N 1.179 121.021 119.914 -0.119 0.000 2.343 61 V HA -0.149 3.971 4.120 0.000 0.000 0.247 61 V C 2.638 178.703 176.094 -0.047 0.000 1.051 61 V CA 1.260 63.502 62.300 -0.096 0.000 1.036 61 V CB -0.662 31.108 31.823 -0.089 0.000 0.654 61 V HN 0.299 nan 8.190 nan 0.000 0.451 62 V N 0.011 119.903 119.914 -0.037 0.000 2.287 62 V HA -0.316 3.804 4.120 0.000 0.000 0.248 62 V C 2.578 178.669 176.094 -0.004 0.000 1.053 62 V CA 2.821 65.111 62.300 -0.017 0.000 1.027 62 V CB -0.975 30.839 31.823 -0.015 0.000 0.646 62 V HN 0.642 nan 8.190 nan 0.000 0.447 63 T N -0.332 114.218 114.554 -0.007 0.000 2.708 63 T HA -0.168 4.183 4.350 0.000 0.000 0.266 63 T C 1.937 176.655 174.700 0.029 0.000 1.037 63 T CA 1.608 63.715 62.100 0.012 0.000 1.146 63 T CB -0.305 68.567 68.868 0.006 0.000 0.865 63 T HN 0.255 nan 8.240 nan 0.000 0.435 64 V N 1.732 121.657 119.914 0.019 0.000 2.231 64 V HA -0.258 3.862 4.120 0.000 0.000 0.248 64 V C 2.814 178.926 176.094 0.031 0.000 1.054 64 V CA 2.346 64.666 62.300 0.032 0.000 1.015 64 V CB -1.291 30.537 31.823 0.009 0.000 0.638 64 V HN 0.546 nan 8.190 nan 0.000 0.444 65 T N -0.673 113.892 114.554 0.018 0.000 2.635 65 T HA -0.271 4.079 4.350 0.000 0.000 0.267 65 T C 1.825 176.553 174.700 0.045 0.000 1.040 65 T CA 1.980 64.096 62.100 0.027 0.000 1.156 65 T CB -0.343 68.533 68.868 0.015 0.000 0.863 65 T HN 0.583 nan 8.240 nan 0.000 0.430 66 E N 0.273 120.498 120.200 0.041 0.000 2.085 66 E HA -0.109 4.241 4.350 0.000 0.000 0.194 66 E C 2.203 178.847 176.600 0.073 0.000 0.994 66 E CA 1.012 57.443 56.400 0.051 0.000 0.801 66 E CB -0.299 29.425 29.700 0.041 0.000 0.743 66 E HN 0.487 nan 8.360 nan 0.000 0.453 67 I N 0.679 121.296 120.570 0.079 0.000 2.226 67 I HA -0.299 3.872 4.170 0.000 0.000 0.245 67 I C 2.235 178.430 176.117 0.130 0.000 1.100 67 I CA 1.052 62.414 61.300 0.104 0.000 1.374 67 I CB -0.137 37.928 38.000 0.109 0.000 1.057 67 I HN 0.133 nan 8.210 nan 0.000 0.413 68 L N -0.116 121.173 121.223 0.110 0.000 2.131 68 L HA -0.132 4.208 4.340 0.000 0.000 0.206 68 L C 2.610 179.611 176.870 0.218 0.000 1.087 68 L CA 0.862 55.807 54.840 0.175 0.000 0.767 68 L CB -0.503 41.620 42.059 0.107 0.000 0.917 68 L HN 0.116 nan 8.230 nan 0.000 0.441 69 K N 0.254 120.736 120.400 0.135 0.000 1.973 69 K HA -0.116 4.204 4.320 0.000 0.000 0.212 69 K C 1.884 178.551 176.600 0.111 0.000 1.047 69 K CA 1.247 57.599 56.287 0.110 0.000 0.937 69 K CB -0.603 31.940 32.500 0.071 0.000 0.721 69 K HN 0.302 nan 8.250 nan 0.000 0.440 70 N N 1.380 120.142 118.700 0.103 0.000 2.061 70 N HA -0.163 4.577 4.740 0.000 0.000 0.193 70 N C 1.422 176.992 175.510 0.101 0.000 1.030 70 N CA 1.228 54.330 53.050 0.088 0.000 0.856 70 N CB -0.539 37.997 38.487 0.080 0.000 1.023 70 N HN 0.360 nan 8.380 nan 0.000 0.424 71 N N 0.027 118.832 118.700 0.175 0.000 2.571 71 N HA -0.013 4.728 4.740 0.000 0.000 0.189 71 N C 0.835 176.357 175.510 0.019 0.000 1.154 71 N CA 0.375 53.534 53.050 0.181 0.000 0.907 71 N CB 0.148 38.895 38.487 0.433 0.000 0.977 71 N HN 0.314 nan 8.380 nan 0.000 0.449 72 G N 0.041 108.877 108.800 0.059 0.000 2.143 72 G HA2 -0.295 3.666 3.960 0.000 0.000 0.249 72 G HA3 -0.295 3.666 3.960 0.000 0.000 0.249 72 G C 0.533 175.403 174.900 -0.049 0.000 0.981 72 G CA -0.090 44.992 45.100 -0.030 0.000 0.665 72 G HN 0.340 nan 8.290 nan 0.000 0.528 73 F N 0.902 120.919 119.950 0.112 0.000 2.259 73 F HA 0.480 5.008 4.527 0.000 0.000 0.298 73 F C 1.795 177.742 175.800 0.246 0.000 1.088 73 F CA 1.805 59.947 58.000 0.236 0.000 1.358 73 F CB 0.151 39.307 39.000 0.259 0.000 1.040 73 F HN 0.601 nan 8.300 nan 0.000 0.505 74 A N -1.084 121.912 122.820 0.294 0.000 2.557 74 A HA 0.721 5.041 4.320 0.000 0.000 0.292 74 A C -1.559 176.082 177.584 0.095 0.000 1.139 74 A CA -0.653 51.478 52.037 0.157 0.000 0.665 74 A CB 0.790 19.862 19.000 0.120 0.000 1.285 74 A HN -0.219 nan 8.150 nan 0.000 0.433 75 V N 1.121 121.066 119.914 0.052 0.000 2.962 75 V HA 0.539 4.659 4.120 0.000 0.000 0.313 75 V C -0.393 175.715 176.094 0.025 0.000 1.099 75 V CA -0.701 61.621 62.300 0.037 0.000 0.971 75 V CB 1.890 33.728 31.823 0.026 0.000 1.028 75 V HN 1.052 nan 8.190 nan 0.000 0.430 76 E N 2.886 123.099 120.200 0.022 0.000 2.318 76 E HA 0.365 4.716 4.350 0.000 0.000 0.265 76 E C -0.372 176.234 176.600 0.009 0.000 1.069 76 E CA -0.499 55.909 56.400 0.015 0.000 0.893 76 E CB 2.184 31.893 29.700 0.015 0.000 1.076 76 E HN 0.651 nan 8.360 nan 0.000 0.414 77 K N 0.225 120.628 120.400 0.005 0.000 2.443 77 K HA 0.125 4.445 4.320 0.000 0.000 0.200 77 K C 0.005 176.606 176.600 0.001 0.000 1.278 77 K CA 0.088 56.377 56.287 0.002 0.000 0.925 77 K CB 0.682 33.182 32.500 -0.000 0.000 1.225 77 K HN 0.484 nan 8.250 nan 0.000 0.514 78 K N 1.000 121.401 120.400 0.001 0.000 2.525 78 K HA 0.431 4.751 4.320 0.000 0.000 0.254 78 K C -1.513 175.087 176.600 -0.001 0.000 0.934 78 K CA -0.553 55.734 56.287 -0.001 0.000 0.802 78 K CB 1.449 33.948 32.500 -0.003 0.000 1.295 78 K HN -0.035 nan 8.250 nan 0.000 0.433 82 S N 2.159 117.854 115.700 -0.008 0.000 2.618 82 S HA 0.880 5.351 4.470 0.000 0.000 0.277 82 S C -1.209 173.386 174.600 -0.007 0.000 1.138 82 S CA -1.075 57.121 58.200 -0.007 0.000 0.844 82 S CB 1.416 64.613 63.200 -0.006 0.000 1.127 82 S HN 0.570 nan 8.310 nan 0.000 0.474 83 I N 2.818 123.385 120.570 -0.006 0.000 2.321 83 I HA 0.504 4.674 4.170 0.000 0.000 0.291 83 I C 0.127 176.241 176.117 -0.005 0.000 0.998 83 I CA -0.666 60.630 61.300 -0.006 0.000 1.227 83 I CB 0.999 38.996 38.000 -0.005 0.000 1.368 83 I HN 0.772 nan 8.210 nan 0.000 0.466 84 V N 2.905 122.816 119.914 -0.005 0.000 2.919 84 V HA 0.644 4.764 4.120 0.000 0.000 0.316 84 V C -0.390 175.702 176.094 -0.004 0.000 1.077 84 V CA -0.914 61.384 62.300 -0.004 0.000 0.977 84 V CB 2.409 34.229 31.823 -0.005 0.000 1.039 84 V HN 0.537 nan 8.190 nan 0.000 0.441 85 D N 3.134 123.532 120.400 -0.003 0.000 2.256 85 D HA 0.497 5.137 4.640 0.000 0.000 0.250 85 D C -0.291 176.008 176.300 -0.002 0.000 1.093 85 D CA 0.038 54.036 54.000 -0.003 0.000 0.882 85 D CB 1.748 42.547 40.800 -0.002 0.000 1.185 85 D HN 0.402 nan 8.370 nan 0.000 0.437 86 I N 1.330 121.899 120.570 -0.002 0.000 2.525 86 I HA 0.208 4.378 4.170 0.000 0.000 0.301 86 I C 0.876 176.993 176.117 -0.001 0.000 0.992 86 I CA -0.751 60.548 61.300 -0.001 0.000 1.162 86 I CB 1.740 39.739 38.000 -0.002 0.000 1.332 86 I HN 0.207 nan 8.210 nan 0.000 0.458 95 V N -0.571 119.342 119.914 -0.002 0.000 2.546 95 V HA 0.627 4.747 4.120 0.000 0.000 0.284 95 V C -0.036 176.057 176.094 -0.003 0.000 1.050 95 V CA -0.236 62.063 62.300 -0.002 0.000 0.981 95 V CB 1.139 32.961 31.823 -0.002 0.000 0.990 95 V HN 0.507 nan 8.190 nan 0.000 0.474 96 Q N 3.271 123.069 119.800 -0.003 0.000 2.245 96 Q HA 0.645 4.985 4.340 0.000 0.000 0.256 96 Q C -0.562 175.435 176.000 -0.005 0.000 0.942 96 Q CA -0.339 55.462 55.803 -0.004 0.000 0.896 96 Q CB 1.898 30.634 28.738 -0.004 0.000 1.272 96 Q HN 0.696 nan 8.270 nan 0.000 0.442 97 K N 0.667 121.064 120.400 -0.005 0.000 2.464 97 K HA 0.719 5.039 4.320 0.000 0.000 0.253 97 K C -1.138 175.457 176.600 -0.008 0.000 0.933 97 K CA -0.823 55.460 56.287 -0.007 0.000 0.801 97 K CB 2.203 34.698 32.500 -0.007 0.000 1.271 97 K HN 0.702 nan 8.250 nan 0.000 0.430 98 A N 2.199 125.013 122.820 -0.009 0.000 2.425 98 A HA 0.335 4.655 4.320 0.000 0.000 0.249 98 A C -0.200 177.377 177.584 -0.013 0.000 1.084 98 A CA 0.125 52.156 52.037 -0.010 0.000 0.781 98 A CB 0.232 19.225 19.000 -0.011 0.000 1.019 98 A HN 0.621 nan 8.150 nan 0.000 0.490 99 K N 2.430 122.822 120.400 -0.013 0.000 2.507 99 K HA 0.617 4.937 4.320 0.000 0.000 0.251 99 K C -1.679 174.912 176.600 -0.016 0.000 0.943 99 K CA -0.466 55.812 56.287 -0.015 0.000 0.794 99 K CB 1.390 33.883 32.500 -0.012 0.000 1.188 99 K HN 0.719 nan 8.250 nan 0.000 0.428 100 I N 2.393 122.951 120.570 -0.020 0.000 2.525 100 I HA 0.348 4.518 4.170 0.000 0.000 0.301 100 I C -1.122 174.984 176.117 -0.020 0.000 0.992 100 I CA -0.485 60.803 61.300 -0.020 0.000 1.162 100 I CB 1.583 39.569 38.000 -0.024 0.000 1.332 100 I HN 0.763 nan 8.210 nan 0.000 0.458 101 E N 7.884 128.074 120.200 -0.015 0.000 2.244 101 E HA 0.452 4.803 4.350 0.000 0.000 0.260 101 E C -1.712 174.882 176.600 -0.011 0.000 0.884 101 E CA -0.570 55.822 56.400 -0.013 0.000 0.777 101 E CB 1.519 31.213 29.700 -0.010 0.000 1.197 101 E HN 0.526 nan 8.360 nan 0.000 0.416 102 I N 3.725 124.288 120.570 -0.012 0.000 2.418 102 I HA 0.264 4.434 4.170 0.000 0.000 0.287 102 I C -0.521 175.594 176.117 -0.003 0.000 1.008 102 I CA -0.649 60.647 61.300 -0.008 0.000 1.104 102 I CB 2.184 40.178 38.000 -0.010 0.000 1.264 102 I HN 0.431 nan 8.210 nan 0.000 0.438 103 T N 7.324 121.877 114.554 -0.001 0.000 2.771 103 T HA 0.618 4.968 4.350 0.000 0.000 0.281 103 T C -0.127 174.575 174.700 0.003 0.000 0.982 103 T CA -0.388 61.713 62.100 0.001 0.000 0.978 103 T CB 1.085 69.952 68.868 -0.002 0.000 0.930 103 T HN 0.274 nan 8.240 nan 0.000 0.447 104 L N 3.168 124.393 121.223 0.005 0.000 2.322 104 L HA 0.912 5.252 4.340 0.000 0.000 0.269 104 L C -0.235 176.627 176.870 -0.013 0.000 1.012 104 L CA -1.365 53.476 54.840 0.002 0.000 0.815 104 L CB 1.849 43.913 42.059 0.008 0.000 1.295 104 L HN 0.432 nan 8.230 nan 0.000 0.438 105 V N -1.766 118.132 119.914 -0.027 0.000 3.007 105 V HA 0.484 4.604 4.120 0.000 0.000 0.311 105 V C -0.586 175.447 176.094 -0.102 0.000 1.120 105 V CA -1.285 60.979 62.300 -0.061 0.000 0.980 105 V CB 1.713 33.514 31.823 -0.038 0.000 1.033 105 V HN 0.640 nan 8.190 nan 0.000 0.429 106 K N 2.030 122.298 120.400 -0.219 0.000 2.524 106 K HA 0.273 4.593 4.320 0.000 0.000 0.279 106 K C 0.448 177.010 176.600 -0.063 0.000 0.993 106 K CA 0.442 56.540 56.287 -0.315 0.000 1.030 106 K CB 0.633 32.843 32.500 -0.484 0.000 0.891 106 K HN 0.852 nan 8.250 nan 0.000 0.488 107 S N 1.358 117.091 115.700 0.055 0.000 2.652 107 S HA 0.000 4.471 4.470 0.000 0.000 0.270 107 S C 1.196 175.854 174.600 0.097 0.000 1.243 107 S CA -0.762 57.485 58.200 0.078 0.000 0.999 107 S CB 0.815 64.075 63.200 0.099 0.000 0.973 107 S HN 0.722 nan 8.310 nan 0.000 0.544 108 E N 2.029 122.264 120.200 0.058 0.000 2.463 108 E HA -0.121 4.229 4.350 0.000 0.000 0.201 108 E C 0.509 177.138 176.600 0.048 0.000 1.045 108 E CA 1.158 57.587 56.400 0.050 0.000 0.872 108 E CB -0.250 29.465 29.700 0.026 0.000 0.797 108 E HN 0.604 nan 8.360 nan 0.000 0.538 109 K N -0.549 119.878 120.400 0.045 0.000 2.373 109 K HA 0.180 4.500 4.320 0.000 0.000 0.202 109 K C 1.034 177.622 176.600 -0.019 0.000 1.025 109 K CA -0.321 55.957 56.287 -0.014 0.000 1.115 109 K CB -0.003 32.455 32.500 -0.070 0.000 0.858 109 K HN -0.026 nan 8.250 nan 0.000 0.525 110 F N 2.772 122.685 119.950 -0.061 0.000 2.000 110 F HA -0.261 4.266 4.527 0.000 0.000 0.295 110 F C 1.575 177.371 175.800 -0.005 0.000 1.159 110 F CA 1.907 59.896 58.000 -0.018 0.000 1.171 110 F CB -0.060 38.979 39.000 0.065 0.000 0.971 110 F HN 0.027 nan 8.300 nan 0.000 0.479 111 D N 0.394 120.851 120.400 0.094 0.000 2.172 111 D HA -0.254 4.386 4.640 0.000 0.000 0.196 111 D C 2.142 178.365 176.300 -0.128 0.000 0.999 111 D CA 1.898 55.878 54.000 -0.033 0.000 0.856 111 D CB -0.649 40.208 40.800 0.094 0.000 0.934 111 D HN 0.698 nan 8.370 nan 0.000 0.453 112 E N 0.566 120.704 120.200 -0.104 0.000 2.072 112 E HA -0.096 4.254 4.350 0.000 0.000 0.191 112 E C 1.380 177.879 176.600 -0.169 0.000 0.985 112 E CA 0.273 56.606 56.400 -0.112 0.000 0.801 112 E CB -0.333 29.316 29.700 -0.085 0.000 0.750 112 E HN 0.223 nan 8.360 nan 0.000 0.452 116 A N 0.190 122.966 122.820 -0.074 0.000 2.085 116 A HA 0.739 5.059 4.320 0.000 0.000 0.208 116 A C 1.505 179.061 177.584 -0.047 0.000 1.191 116 A CA 1.367 53.368 52.037 -0.060 0.000 0.799 116 A CB -0.667 18.291 19.000 -0.071 0.000 0.877 116 A HN 1.750 nan 8.150 nan 0.000 0.473 117 A N 0.000 122.795 122.820 -0.042 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 117 A CB 0.000 19.008 19.000 0.014 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486