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 2pa2_1_B DATA FIRST_RESID 40 DATA SEQUENCE KAKVDEFPLC GHMVSDEYEQ LSSEALEAAR ICANKYMVKS CGKDGFHIRV DATA SEQUENCE RLHPFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGTVARV HIGQVIMSIR DATA SEQUENCE TKLQNKEHVI EALRRAKFKF PGRQKIHISK KWGFTKF 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.513 176.600 -0.145 0.000 0.988 40 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 40 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 41 A N 4.657 127.377 122.820 -0.166 0.000 2.366 41 A HA 0.264 4.581 4.320 -0.004 0.000 0.322 41 A C -0.039 177.405 177.584 -0.232 0.000 1.397 41 A CA -0.631 51.257 52.037 -0.249 0.000 0.984 41 A CB -0.137 18.707 19.000 -0.260 0.000 1.149 41 A HN 0.578 nan 8.150 nan 0.000 0.540 42 K N 2.518 122.769 120.400 -0.247 0.000 1.985 42 K HA 0.113 4.430 4.320 -0.004 0.000 0.234 42 K C 0.638 177.120 176.600 -0.196 0.000 1.140 42 K CA 0.319 56.461 56.287 -0.243 0.000 1.141 42 K CB -0.380 31.912 32.500 -0.347 0.000 1.165 42 K HN 0.516 nan 8.250 nan 0.000 0.301 43 V N -1.252 118.573 119.914 -0.149 0.000 2.878 43 V HA -0.102 4.015 4.120 -0.004 0.000 0.250 43 V C 1.295 177.363 176.094 -0.044 0.000 1.075 43 V CA 0.729 62.979 62.300 -0.082 0.000 1.096 43 V CB -0.168 31.609 31.823 -0.076 0.000 0.724 43 V HN 0.486 nan 8.190 nan 0.000 0.467 44 D N 1.648 121.999 120.400 -0.082 0.000 2.162 44 D HA -0.135 4.503 4.640 -0.004 0.000 0.203 44 D C 2.194 178.449 176.300 -0.074 0.000 0.967 44 D CA 1.855 55.818 54.000 -0.061 0.000 0.840 44 D CB 0.084 40.842 40.800 -0.070 0.000 0.972 44 D HN 0.887 nan 8.370 nan 0.000 0.482 45 E N -0.240 119.848 120.200 -0.186 0.000 2.170 45 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 45 E C 0.072 176.633 176.600 -0.065 0.000 0.981 45 E CA 0.485 56.736 56.400 -0.247 0.000 0.830 45 E CB -0.056 29.326 29.700 -0.529 0.000 0.775 45 E HN 0.033 nan 8.360 nan 0.000 0.470 46 F N 2.109 122.066 119.950 0.012 0.000 2.389 46 F HA 0.343 4.867 4.527 -0.004 0.000 0.327 46 F C -1.938 173.892 175.800 0.050 0.000 1.204 46 F CA -3.458 54.569 58.000 0.045 0.000 1.209 46 F CB 1.412 40.449 39.000 0.063 0.000 1.460 46 F HN -0.022 nan 8.300 nan 0.000 0.537 47 P HA -0.049 nan 4.420 nan 0.000 0.236 47 P C 0.446 177.836 177.300 0.148 0.000 1.177 47 P CA 0.581 63.771 63.100 0.149 0.000 0.773 47 P CB 0.866 32.629 31.700 0.105 0.000 0.878 48 L N 0.947 122.260 121.223 0.151 0.000 2.265 48 L HA 0.302 4.640 4.340 -0.004 0.000 0.288 48 L C -0.757 176.179 176.870 0.111 0.000 1.058 48 L CA -0.326 54.575 54.840 0.102 0.000 0.809 48 L CB 0.375 42.476 42.059 0.070 0.000 1.179 48 L HN -0.095 nan 8.230 nan 0.000 0.429 49 C N 3.881 123.222 119.300 0.068 0.000 2.417 49 C HA 0.876 5.333 4.460 -0.004 0.000 0.324 49 C C 0.615 175.424 174.990 -0.302 0.000 1.240 49 C CA -0.714 58.300 59.018 -0.005 0.000 1.632 49 C CB 0.627 28.452 27.740 0.141 0.000 2.241 49 C HN 0.997 nan 8.230 nan 0.000 0.499 50 G N 2.012 110.577 108.800 -0.392 0.000 2.513 50 G HA2 0.681 4.639 3.960 -0.004 0.000 0.317 50 G HA3 0.681 4.639 3.960 -0.004 0.000 0.317 50 G C -1.286 173.283 174.900 -0.553 0.000 1.277 50 G CA -0.134 44.737 45.100 -0.381 0.000 0.955 50 G HN 0.825 nan 8.290 nan 0.000 0.484 51 H N 1.934 120.970 119.070 -0.055 0.000 2.589 51 H HA 0.311 4.865 4.556 -0.003 0.000 0.351 51 H C -0.615 174.691 175.328 -0.037 0.000 1.074 51 H CA -0.703 55.298 56.048 -0.079 0.000 1.203 51 H CB 2.246 31.971 29.762 -0.062 0.000 1.558 51 H HN 0.464 nan 8.280 nan 0.000 0.522 52 M N 4.223 123.858 119.600 0.060 0.000 2.261 52 M HA 0.205 4.683 4.480 -0.004 0.000 0.349 52 M C -1.143 175.158 176.300 0.001 0.000 1.305 52 M CA -0.681 54.638 55.300 0.032 0.000 1.240 52 M CB -0.222 32.402 32.600 0.038 0.000 1.394 52 M HN 0.199 nan 8.290 nan 0.000 0.438 53 V N 3.908 123.825 119.914 0.004 0.000 2.432 53 V HA 0.146 4.263 4.120 -0.004 0.000 0.271 53 V C 0.587 176.644 176.094 -0.062 0.000 1.046 53 V CA -0.311 61.962 62.300 -0.044 0.000 0.945 53 V CB 1.205 32.998 31.823 -0.051 0.000 0.992 53 V HN 0.891 nan 8.190 nan 0.000 0.471 54 S N 2.920 118.566 115.700 -0.091 0.000 2.568 54 S HA 0.057 4.524 4.470 -0.004 0.000 0.282 54 S C 0.523 175.081 174.600 -0.070 0.000 1.338 54 S CA -0.016 58.124 58.200 -0.101 0.000 1.045 54 S CB 0.546 63.664 63.200 -0.138 0.000 0.873 54 S HN 0.902 nan 8.310 nan 0.000 0.516 55 D N 1.584 121.946 120.400 -0.063 0.000 2.540 55 D HA 0.350 4.988 4.640 -0.004 0.000 0.229 55 D C -0.378 175.905 176.300 -0.029 0.000 1.250 55 D CA -0.095 53.879 54.000 -0.042 0.000 0.817 55 D CB 0.451 41.225 40.800 -0.043 0.000 1.060 55 D HN 0.512 nan 8.370 nan 0.000 0.508 56 E N -0.689 119.488 120.200 -0.038 0.000 2.392 56 E HA 0.360 4.708 4.350 -0.004 0.000 0.269 56 E C -1.768 174.829 176.600 -0.004 0.000 0.924 56 E CA -0.947 55.443 56.400 -0.018 0.000 0.784 56 E CB 1.459 31.128 29.700 -0.050 0.000 1.292 56 E HN 0.048 nan 8.360 nan 0.000 0.447 57 Y N 2.334 122.576 120.300 -0.096 0.000 2.334 57 Y HA 0.475 5.022 4.550 -0.004 0.000 0.336 57 Y C -0.706 175.109 175.900 -0.142 0.000 0.960 57 Y CA -0.085 57.933 58.100 -0.137 0.000 1.164 57 Y CB 0.500 38.896 38.460 -0.107 0.000 1.155 57 Y HN 0.550 nan 8.280 nan 0.000 0.478 58 E N 3.008 122.836 120.200 -0.620 0.000 2.435 58 E HA 0.315 4.663 4.350 -0.004 0.000 0.277 58 E C -1.856 174.469 176.600 -0.458 0.000 1.106 58 E CA -1.294 54.849 56.400 -0.428 0.000 0.868 58 E CB 1.141 30.719 29.700 -0.205 0.000 1.454 58 E HN 0.427 nan 8.360 nan 0.000 0.452 59 Q N 0.700 120.330 119.800 -0.282 0.000 2.307 59 Q HA 0.559 4.896 4.340 -0.004 0.000 0.262 59 Q C -1.047 174.852 176.000 -0.168 0.000 0.961 59 Q CA -0.150 55.520 55.803 -0.221 0.000 0.882 59 Q CB 1.838 30.492 28.738 -0.140 0.000 1.264 59 Q HN 0.391 nan 8.270 nan 0.000 0.446 60 L N 1.433 122.549 121.223 -0.178 0.000 2.341 60 L HA 0.572 4.910 4.340 -0.004 0.000 0.278 60 L C 0.015 176.853 176.870 -0.054 0.000 1.005 60 L CA -1.001 53.756 54.840 -0.139 0.000 0.818 60 L CB 1.858 43.737 42.059 -0.301 0.000 1.259 60 L HN 0.687 nan 8.230 nan 0.000 0.418 61 S N 0.856 116.566 115.700 0.017 0.000 2.585 61 S HA 0.124 4.592 4.470 -0.004 0.000 0.273 61 S C 0.996 175.659 174.600 0.105 0.000 1.339 61 S CA -0.604 57.629 58.200 0.055 0.000 1.028 61 S CB 1.491 64.729 63.200 0.063 0.000 0.906 61 S HN 0.589 nan 8.310 nan 0.000 0.528 62 S N 1.400 117.191 115.700 0.152 0.000 2.469 62 S HA -0.068 4.400 4.470 -0.004 0.000 0.238 62 S C 1.495 176.266 174.600 0.284 0.000 0.998 62 S CA 1.236 59.613 58.200 0.295 0.000 0.957 62 S CB -0.436 62.943 63.200 0.298 0.000 0.764 62 S HN 0.817 nan 8.310 nan 0.000 0.514 63 E N 1.687 121.989 120.200 0.170 0.000 2.033 63 E HA 0.088 4.435 4.350 -0.004 0.000 0.189 63 E C 2.328 179.000 176.600 0.121 0.000 0.979 63 E CA 1.039 57.518 56.400 0.132 0.000 0.802 63 E CB -0.396 29.355 29.700 0.084 0.000 0.763 63 E HN 0.433 nan 8.360 nan 0.000 0.449 64 A N 0.671 123.567 122.820 0.126 0.000 1.902 64 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 64 A C 2.060 179.733 177.584 0.149 0.000 1.181 64 A CA 0.991 53.098 52.037 0.117 0.000 0.623 64 A CB -0.552 18.588 19.000 0.234 0.000 0.818 64 A HN 0.183 nan 8.150 nan 0.000 0.443 65 L N -0.210 121.178 121.223 0.276 0.000 2.083 65 L HA -0.131 4.206 4.340 -0.004 0.000 0.209 65 L C 2.415 179.299 176.870 0.022 0.000 1.083 65 L CA 1.870 56.803 54.840 0.155 0.000 0.752 65 L CB -0.736 41.153 42.059 -0.283 0.000 0.899 65 L HN 0.369 nan 8.230 nan 0.000 0.433 66 E N -0.757 119.573 120.200 0.217 0.000 2.028 66 E HA -0.111 4.237 4.350 -0.004 0.000 0.190 66 E C 2.194 178.860 176.600 0.111 0.000 0.984 66 E CA 1.143 57.726 56.400 0.305 0.000 0.800 66 E CB -0.243 29.645 29.700 0.313 0.000 0.758 66 E HN 0.429 nan 8.360 nan 0.000 0.448 67 A N 1.797 124.639 122.820 0.037 0.000 1.881 67 A HA -0.280 4.038 4.320 -0.004 0.000 0.219 67 A C 2.472 179.993 177.584 -0.105 0.000 1.215 67 A CA 3.070 55.084 52.037 -0.038 0.000 0.648 67 A CB -1.071 17.884 19.000 -0.075 0.000 0.832 67 A HN 0.315 nan 8.150 nan 0.000 0.455 68 A N -0.974 121.694 122.820 -0.253 0.000 1.948 68 A HA -0.247 4.071 4.320 -0.004 0.000 0.220 68 A C 2.292 179.807 177.584 -0.115 0.000 1.177 68 A CA 2.075 53.908 52.037 -0.340 0.000 0.636 68 A CB -0.528 18.005 19.000 -0.778 0.000 0.815 68 A HN 0.590 nan 8.150 nan 0.000 0.449 69 R N -0.773 119.715 120.500 -0.019 0.000 2.073 69 R HA -0.063 4.275 4.340 -0.004 0.000 0.229 69 R C 1.925 178.265 176.300 0.067 0.000 1.120 69 R CA 1.301 57.437 56.100 0.060 0.000 0.967 69 R CB -0.241 30.152 30.300 0.154 0.000 0.862 69 R HN 0.452 nan 8.270 nan 0.000 0.436 70 I N 0.849 121.454 120.570 0.059 0.000 2.113 70 I HA -0.332 3.835 4.170 -0.004 0.000 0.238 70 I C 2.752 178.886 176.117 0.028 0.000 1.070 70 I CA 1.018 62.350 61.300 0.054 0.000 1.332 70 I CB -1.578 36.447 38.000 0.041 0.000 1.044 70 I HN 0.394 nan 8.210 nan 0.000 0.402 71 C N 1.402 120.698 119.300 -0.006 0.000 2.376 71 C HA -0.239 4.218 4.460 -0.004 0.000 0.275 71 C C 3.167 178.156 174.990 -0.003 0.000 1.200 71 C CA 1.661 60.667 59.018 -0.020 0.000 1.756 71 C CB -1.247 26.456 27.740 -0.062 0.000 2.050 71 C HN 0.575 nan 8.230 nan 0.000 0.460 72 A N -0.044 122.768 122.820 -0.014 0.000 1.930 72 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 72 A C 2.227 179.794 177.584 -0.029 0.000 1.175 72 A CA 1.813 53.840 52.037 -0.016 0.000 0.627 72 A CB -1.064 17.923 19.000 -0.022 0.000 0.815 72 A HN 0.847 nan 8.150 nan 0.000 0.443 73 N N -0.311 118.404 118.700 0.025 0.000 2.120 73 N HA -0.164 4.574 4.740 -0.004 0.000 0.188 73 N C 1.706 177.234 175.510 0.030 0.000 1.024 73 N CA 1.429 54.527 53.050 0.079 0.000 0.852 73 N CB -0.134 38.465 38.487 0.188 0.000 1.003 73 N HN 0.500 nan 8.380 nan 0.000 0.424 74 K N -0.397 120.023 120.400 0.034 0.000 2.057 74 K HA -0.191 4.126 4.320 -0.004 0.000 0.207 74 K C 1.938 178.522 176.600 -0.027 0.000 1.049 74 K CA 1.223 57.521 56.287 0.019 0.000 0.931 74 K CB -0.276 32.241 32.500 0.028 0.000 0.714 74 K HN 0.275 nan 8.250 nan 0.000 0.440 75 Y N 0.714 120.936 120.300 -0.130 0.000 2.314 75 Y HA -0.121 4.426 4.550 -0.004 0.000 0.293 75 Y C 2.028 177.775 175.900 -0.255 0.000 1.129 75 Y CA 1.093 59.100 58.100 -0.156 0.000 1.201 75 Y CB 0.164 38.547 38.460 -0.129 0.000 0.999 75 Y HN -0.040 nan 8.280 nan 0.000 0.541 76 M N -0.319 119.071 119.600 -0.349 0.000 2.175 76 M HA -0.122 4.356 4.480 -0.004 0.000 0.264 76 M C 2.293 178.262 176.300 -0.552 0.000 1.063 76 M CA 1.592 56.447 55.300 -0.741 0.000 1.119 76 M CB -1.394 30.196 32.600 -1.683 0.000 1.377 76 M HN 0.337 nan 8.290 nan 0.000 0.415 77 V N -0.008 119.769 119.914 -0.228 0.000 2.270 77 V HA -0.240 3.877 4.120 -0.004 0.000 0.245 77 V C 2.252 178.281 176.094 -0.108 0.000 1.043 77 V CA 2.151 64.479 62.300 0.047 0.000 1.014 77 V CB -1.553 30.341 31.823 0.119 0.000 0.645 77 V HN 0.520 nan 8.190 nan 0.000 0.447 78 K N 2.235 122.513 120.400 -0.204 0.000 2.211 78 K HA -0.103 4.215 4.320 -0.004 0.000 0.203 78 K C 2.051 178.432 176.600 -0.366 0.000 1.050 78 K CA 1.884 58.029 56.287 -0.236 0.000 0.945 78 K CB -0.392 31.976 32.500 -0.219 0.000 0.732 78 K HN 0.670 nan 8.250 nan 0.000 0.451 79 S N -0.966 114.382 115.700 -0.586 0.000 2.492 79 S HA 0.063 4.530 4.470 -0.004 0.000 0.218 79 S C 1.536 175.744 174.600 -0.654 0.000 1.016 79 S CA 0.099 57.815 58.200 -0.807 0.000 0.916 79 S CB 0.129 62.509 63.200 -1.366 0.000 0.791 79 S HN 0.456 nan 8.310 nan 0.000 0.513 80 C N 0.831 119.901 119.300 -0.383 0.000 3.882 80 C HA 0.722 5.179 4.460 -0.004 0.000 0.340 80 C C 1.147 176.132 174.990 -0.008 0.000 1.563 80 C CA -0.352 58.567 59.018 -0.165 0.000 1.870 80 C CB -0.370 27.304 27.740 -0.110 0.000 2.795 80 C HN 0.905 nan 8.230 nan 0.000 0.692 81 G N 1.783 110.586 108.800 0.004 0.000 3.039 81 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.686 81 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.686 81 G C 0.231 175.231 174.900 0.166 0.000 1.066 81 G CA 0.070 45.208 45.100 0.064 0.000 0.774 81 G HN 0.351 nan 8.290 nan 0.000 0.591 82 K N 0.085 120.561 120.400 0.127 0.000 2.318 82 K HA -0.193 4.124 4.320 -0.004 0.000 0.204 82 K C 0.923 177.490 176.600 -0.056 0.000 1.044 82 K CA 2.202 58.548 56.287 0.099 0.000 0.932 82 K CB 0.017 32.546 32.500 0.048 0.000 0.734 82 K HN 0.526 nan 8.250 nan 0.000 0.473 83 D N -1.663 118.732 120.400 -0.009 0.000 2.535 83 D HA 0.077 4.715 4.640 -0.004 0.000 0.229 83 D C 0.688 177.053 176.300 0.109 0.000 1.238 83 D CA 0.094 54.083 54.000 -0.018 0.000 0.824 83 D CB 1.192 42.011 40.800 0.032 0.000 1.045 83 D HN 0.338 nan 8.370 nan 0.000 0.500 84 G N 0.659 109.515 108.800 0.094 0.000 3.189 84 G HA2 0.288 4.246 3.960 -0.004 0.000 0.225 84 G HA3 0.288 4.246 3.960 -0.004 0.000 0.225 84 G C 0.264 174.982 174.900 -0.304 0.000 1.159 84 G CA -0.064 45.100 45.100 0.106 0.000 0.763 84 G HN 0.242 nan 8.290 nan 0.000 0.549 85 F N -2.173 117.498 119.950 -0.464 0.000 2.741 85 F HA 0.725 5.250 4.527 -0.004 0.000 0.313 85 F C -1.499 174.229 175.800 -0.120 0.000 1.153 85 F CA -1.926 55.704 58.000 -0.617 0.000 0.931 85 F CB 1.299 40.116 39.000 -0.305 0.000 1.335 85 F HN -0.027 nan 8.300 nan 0.000 0.460 86 H N 2.011 121.054 119.070 -0.045 0.000 2.744 86 H HA 0.713 5.266 4.556 -0.004 0.000 0.339 86 H C -1.972 173.556 175.328 0.332 0.000 1.004 86 H CA -0.964 55.123 56.048 0.065 0.000 1.257 86 H CB 1.602 31.445 29.762 0.135 0.000 1.552 86 H HN 0.985 nan 8.280 nan 0.000 0.522 87 I N 5.067 125.564 120.570 -0.121 0.000 2.646 87 I HA 0.584 4.752 4.170 -0.004 0.000 0.299 87 I C -1.235 174.816 176.117 -0.110 0.000 1.036 87 I CA -0.914 60.395 61.300 0.016 0.000 1.074 87 I CB 1.041 39.205 38.000 0.274 0.000 1.258 87 I HN 0.701 nan 8.210 nan 0.000 0.430 88 R N 5.583 126.104 120.500 0.035 0.000 2.522 88 R HA 0.426 4.763 4.340 -0.004 0.000 0.273 88 R C -1.952 174.412 176.300 0.107 0.000 1.133 88 R CA -0.608 55.568 56.100 0.126 0.000 0.969 88 R CB 2.209 32.663 30.300 0.257 0.000 1.235 88 R HN 0.457 nan 8.270 nan 0.000 0.433 89 V N 4.869 124.847 119.914 0.108 0.000 2.555 89 V HA 0.228 4.345 4.120 -0.004 0.000 0.286 89 V C 0.921 176.988 176.094 -0.045 0.000 1.044 89 V CA 0.184 62.461 62.300 -0.038 0.000 1.026 89 V CB 1.284 32.976 31.823 -0.219 0.000 0.981 89 V HN 0.706 nan 8.190 nan 0.000 0.480 90 R N 4.539 124.967 120.500 -0.120 0.000 2.609 90 R HA 0.442 4.779 4.340 -0.004 0.000 0.326 90 R C -0.559 175.586 176.300 -0.260 0.000 1.090 90 R CA -0.154 55.887 56.100 -0.100 0.000 1.072 90 R CB 0.186 30.467 30.300 -0.032 0.000 1.330 90 R HN 0.530 nan 8.270 nan 0.000 0.572 91 L N 0.350 121.297 121.223 -0.461 0.000 2.322 91 L HA 0.559 4.897 4.340 -0.004 0.000 0.269 91 L C -0.022 176.410 176.870 -0.729 0.000 1.012 91 L CA -0.965 53.614 54.840 -0.434 0.000 0.815 91 L CB 1.664 43.530 42.059 -0.321 0.000 1.295 91 L HN 0.202 nan 8.230 nan 0.000 0.438 92 H N 0.324 119.426 119.070 0.053 0.000 2.996 92 H HA 0.376 4.930 4.556 -0.004 0.000 0.368 92 H C -2.493 172.878 175.328 0.071 0.000 1.185 92 H CA -1.377 54.733 56.048 0.103 0.000 1.160 92 H CB 2.182 32.003 29.762 0.099 0.000 1.820 92 H HN 0.379 nan 8.280 nan 0.000 0.547 93 P HA 0.300 nan 4.420 nan 0.000 0.279 93 P C -0.915 176.546 177.300 0.267 0.000 1.239 93 P CA -0.081 63.158 63.100 0.231 0.000 0.789 93 P CB 1.238 33.028 31.700 0.150 0.000 0.933 125 T N -3.503 111.092 114.554 0.068 0.000 2.671 125 T HA 0.753 5.101 4.350 -0.004 0.000 0.300 125 T C -1.289 173.450 174.700 0.065 0.000 1.238 125 T CA -0.641 61.496 62.100 0.063 0.000 1.020 125 T CB 1.516 70.427 68.868 0.072 0.000 1.503 125 T HN 1.185 nan 8.240 nan 0.000 0.497 126 V N 0.220 120.161 119.914 0.044 0.000 2.769 126 V HA 0.886 5.004 4.120 -0.004 0.000 0.312 126 V C -0.252 175.844 176.094 0.002 0.000 1.061 126 V CA -0.877 61.433 62.300 0.017 0.000 0.931 126 V CB 1.580 33.400 31.823 -0.005 0.000 1.010 126 V HN 1.404 nan 8.190 nan 0.000 0.433 127 A N 3.327 126.121 122.820 -0.043 0.000 2.371 127 A HA 0.819 5.137 4.320 -0.004 0.000 0.311 127 A C -0.493 176.995 177.584 -0.161 0.000 1.068 127 A CA -0.751 51.242 52.037 -0.074 0.000 0.744 127 A CB 1.346 20.294 19.000 -0.088 0.000 1.239 127 A HN 0.851 nan 8.150 nan 0.000 0.435 128 R N 1.503 121.899 120.500 -0.173 0.000 2.459 128 R HA 0.664 5.001 4.340 -0.004 0.000 0.281 128 R C -1.280 174.802 176.300 -0.363 0.000 1.050 128 R CA -0.153 55.753 56.100 -0.323 0.000 1.055 128 R CB 0.946 31.061 30.300 -0.307 0.000 1.045 128 R HN 0.497 nan 8.270 nan 0.000 0.495 129 V N 3.488 123.078 119.914 -0.540 0.000 2.789 129 V HA 0.395 4.512 4.120 -0.004 0.000 0.311 129 V C -0.467 175.311 176.094 -0.527 0.000 1.073 129 V CA -0.904 61.151 62.300 -0.409 0.000 0.921 129 V CB 1.888 33.501 31.823 -0.349 0.000 1.009 129 V HN 0.826 nan 8.190 nan 0.000 0.426 130 H N 1.992 120.987 119.070 -0.125 0.000 2.676 130 H HA 0.581 5.134 4.556 -0.004 0.000 0.352 130 H C -0.543 174.780 175.328 -0.008 0.000 1.193 130 H CA -0.675 55.390 56.048 0.030 0.000 1.243 130 H CB 2.303 32.100 29.762 0.060 0.000 1.751 130 H HN 0.459 nan 8.280 nan 0.000 0.567 131 I N 0.714 121.387 120.570 0.171 0.000 2.556 131 I HA 0.031 4.199 4.170 -0.004 0.000 0.284 131 I C 1.220 177.348 176.117 0.018 0.000 1.114 131 I CA 1.003 62.339 61.300 0.059 0.000 1.418 131 I CB 0.663 38.695 38.000 0.053 0.000 1.394 131 I HN 0.996 nan 8.210 nan 0.000 0.552 132 G N 4.231 113.013 108.800 -0.030 0.000 2.176 132 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.253 132 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.253 132 G C 0.203 175.051 174.900 -0.086 0.000 0.979 132 G CA 0.005 45.064 45.100 -0.069 0.000 0.641 132 G HN 0.654 nan 8.290 nan 0.000 0.530 133 Q N 0.682 120.447 119.800 -0.058 0.000 2.267 133 Q HA 0.551 4.888 4.340 -0.004 0.000 0.255 133 Q C 0.405 176.339 176.000 -0.111 0.000 0.923 133 Q CA -0.665 55.093 55.803 -0.075 0.000 0.925 133 Q CB 1.285 30.017 28.738 -0.010 0.000 1.195 133 Q HN 0.240 nan 8.270 nan 0.000 0.417 134 V N 6.769 126.599 119.914 -0.141 0.000 2.529 134 V HA -0.045 4.072 4.120 -0.004 0.000 0.292 134 V C 1.206 177.210 176.094 -0.150 0.000 1.028 134 V CA 0.560 62.767 62.300 -0.156 0.000 1.074 134 V CB 0.342 32.025 31.823 -0.234 0.000 0.958 134 V HN 0.874 nan 8.190 nan 0.000 0.481 135 I N 4.226 124.708 120.570 -0.146 0.000 2.429 135 I HA 0.120 4.287 4.170 -0.004 0.000 0.247 135 I C 0.778 176.806 176.117 -0.148 0.000 1.099 135 I CA 1.090 62.277 61.300 -0.188 0.000 1.422 135 I CB 0.152 38.013 38.000 -0.232 0.000 1.112 135 I HN 0.707 nan 8.210 nan 0.000 0.430 136 M N -1.581 117.964 119.600 -0.092 0.000 2.603 136 M HA 0.565 5.043 4.480 -0.004 0.000 0.275 136 M C -1.469 174.779 176.300 -0.086 0.000 1.226 136 M CA -0.539 54.715 55.300 -0.076 0.000 0.870 136 M CB 2.458 35.045 32.600 -0.021 0.000 1.716 136 M HN -0.317 nan 8.290 nan 0.000 0.482 137 S N 1.580 117.195 115.700 -0.141 0.000 2.570 137 S HA 0.852 5.319 4.470 -0.004 0.000 0.286 137 S C -1.031 173.550 174.600 -0.032 0.000 1.099 137 S CA -0.761 57.291 58.200 -0.248 0.000 0.913 137 S CB 1.933 64.605 63.200 -0.880 0.000 1.085 137 S HN 0.665 nan 8.310 nan 0.000 0.480 138 I N 2.217 122.808 120.570 0.035 0.000 2.582 138 I HA 0.554 4.722 4.170 -0.004 0.000 0.292 138 I C -0.440 175.871 176.117 0.323 0.000 1.066 138 I CA -0.853 60.570 61.300 0.204 0.000 1.053 138 I CB 2.190 40.232 38.000 0.070 0.000 1.241 138 I HN 0.631 nan 8.210 nan 0.000 0.421 139 R N 3.265 124.002 120.500 0.394 0.000 2.686 139 R HA 0.899 5.237 4.340 -0.004 0.000 0.286 139 R C -0.919 175.426 176.300 0.074 0.000 0.969 139 R CA -0.539 55.749 56.100 0.313 0.000 0.898 139 R CB 2.387 32.908 30.300 0.368 0.000 1.183 139 R HN 0.602 nan 8.270 nan 0.000 0.456 140 T N 0.225 114.795 114.554 0.027 0.000 2.637 140 T HA 0.327 4.675 4.350 -0.004 0.000 0.303 140 T C -1.218 173.548 174.700 0.110 0.000 1.288 140 T CA -0.885 61.076 62.100 -0.233 0.000 1.040 140 T CB 1.134 69.897 68.868 -0.174 0.000 1.644 140 T HN 0.606 nan 8.240 nan 0.000 0.480 141 K N 1.231 121.714 120.400 0.137 0.000 2.202 141 K HA 0.396 4.713 4.320 -0.004 0.000 0.264 141 K C 1.408 178.077 176.600 0.116 0.000 1.010 141 K CA -0.309 56.100 56.287 0.203 0.000 0.940 141 K CB 0.609 33.235 32.500 0.210 0.000 0.983 141 K HN 0.387 nan 8.250 nan 0.000 0.475 142 L N 1.915 123.199 121.223 0.102 0.000 2.129 142 L HA -0.303 4.035 4.340 -0.004 0.000 0.212 142 L C 2.124 179.024 176.870 0.050 0.000 1.087 142 L CA 1.426 56.306 54.840 0.066 0.000 0.757 142 L CB -0.474 41.620 42.059 0.058 0.000 0.896 142 L HN 0.601 nan 8.230 nan 0.000 0.434 143 Q N -0.112 119.724 119.800 0.061 0.000 2.124 143 Q HA -0.122 4.216 4.340 -0.004 0.000 0.202 143 Q C 1.630 177.658 176.000 0.047 0.000 0.977 143 Q CA 1.209 57.042 55.803 0.049 0.000 0.850 143 Q CB -0.217 28.559 28.738 0.064 0.000 0.901 143 Q HN 0.443 nan 8.270 nan 0.000 0.429 144 N N 0.580 119.330 118.700 0.084 0.000 2.501 144 N HA -0.070 4.667 4.740 -0.004 0.000 0.195 144 N C 1.013 176.555 175.510 0.053 0.000 1.213 144 N CA 0.202 53.333 53.050 0.134 0.000 0.864 144 N CB 0.065 38.652 38.487 0.165 0.000 0.999 144 N HN 0.218 nan 8.380 nan 0.000 0.454 145 K N 1.878 122.282 120.400 0.007 0.000 2.089 145 K HA -0.213 4.105 4.320 -0.004 0.000 0.210 145 K C 0.913 177.489 176.600 -0.040 0.000 1.048 145 K CA 1.480 57.758 56.287 -0.014 0.000 0.926 145 K CB 0.157 32.645 32.500 -0.020 0.000 0.714 145 K HN 0.314 nan 8.250 nan 0.000 0.448 146 E N -0.855 119.283 120.200 -0.104 0.000 2.150 146 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 146 E C 2.079 178.628 176.600 -0.085 0.000 0.985 146 E CA 0.900 57.218 56.400 -0.136 0.000 0.814 146 E CB -0.148 29.418 29.700 -0.224 0.000 0.752 146 E HN 0.435 nan 8.360 nan 0.000 0.466 147 H N -0.112 118.996 119.070 0.063 0.000 2.423 147 H HA -0.026 4.528 4.556 -0.004 0.000 0.297 147 H C 2.239 177.632 175.328 0.108 0.000 1.075 147 H CA 0.934 57.081 56.048 0.166 0.000 1.342 147 H CB -0.077 29.729 29.762 0.073 0.000 1.395 147 H HN 0.053 nan 8.280 nan 0.000 0.530 148 V N 1.174 121.160 119.914 0.120 0.000 2.358 148 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 148 V C 2.658 178.746 176.094 -0.011 0.000 1.047 148 V CA 1.319 63.634 62.300 0.026 0.000 1.035 148 V CB -0.456 31.363 31.823 -0.008 0.000 0.658 148 V HN 0.261 nan 8.190 nan 0.000 0.452 149 I N 0.159 120.718 120.570 -0.019 0.000 2.179 149 I HA -0.232 3.936 4.170 -0.004 0.000 0.242 149 I C 2.643 178.717 176.117 -0.072 0.000 1.088 149 I CA 1.817 63.092 61.300 -0.042 0.000 1.357 149 I CB -0.343 37.633 38.000 -0.040 0.000 1.051 149 I HN 0.340 nan 8.210 nan 0.000 0.409 150 E N 1.407 121.549 120.200 -0.097 0.000 2.110 150 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 150 E C 2.068 178.434 176.600 -0.390 0.000 0.988 150 E CA 1.557 57.802 56.400 -0.259 0.000 0.804 150 E CB -0.124 29.363 29.700 -0.355 0.000 0.745 150 E HN 0.418 nan 8.360 nan 0.000 0.458 151 A N 0.484 123.151 122.820 -0.255 0.000 1.858 151 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 151 A C 2.299 179.813 177.584 -0.116 0.000 1.190 151 A CA 1.570 53.506 52.037 -0.169 0.000 0.617 151 A CB -0.818 18.182 19.000 -0.001 0.000 0.827 151 A HN 0.338 nan 8.150 nan 0.000 0.443 152 L N -1.182 119.997 121.223 -0.073 0.000 2.141 152 L HA -0.123 4.215 4.340 -0.004 0.000 0.209 152 L C 2.764 179.620 176.870 -0.023 0.000 1.094 152 L CA 1.448 56.266 54.840 -0.038 0.000 0.763 152 L CB -0.476 41.567 42.059 -0.026 0.000 0.908 152 L HN 0.455 nan 8.230 nan 0.000 0.437 153 R N 0.551 121.027 120.500 -0.040 0.000 2.115 153 R HA -0.124 4.214 4.340 -0.004 0.000 0.230 153 R C 2.385 178.747 176.300 0.103 0.000 1.111 153 R CA 1.206 57.312 56.100 0.010 0.000 0.976 153 R CB 0.047 30.339 30.300 -0.013 0.000 0.870 153 R HN 0.331 nan 8.270 nan 0.000 0.445 154 R N -0.487 120.017 120.500 0.005 0.000 2.100 154 R HA 0.076 4.414 4.340 -0.004 0.000 0.220 154 R C 2.310 178.662 176.300 0.087 0.000 1.091 154 R CA 0.904 57.022 56.100 0.031 0.000 0.986 154 R CB -0.161 30.043 30.300 -0.160 0.000 0.888 154 R HN 0.171 nan 8.270 nan 0.000 0.444 155 A N 2.749 125.563 122.820 -0.010 0.000 1.902 155 A HA -0.225 4.092 4.320 -0.004 0.000 0.217 155 A C 1.965 179.478 177.584 -0.118 0.000 1.181 155 A CA 1.738 53.726 52.037 -0.082 0.000 0.623 155 A CB -0.451 18.501 19.000 -0.081 0.000 0.818 155 A HN 0.394 nan 8.150 nan 0.000 0.443 156 K N -1.597 118.798 120.400 -0.008 0.000 2.589 156 K HA -0.063 4.255 4.320 -0.004 0.000 0.195 156 K C 1.038 177.574 176.600 -0.107 0.000 1.040 156 K CA 1.327 57.609 56.287 -0.008 0.000 0.950 156 K CB -0.487 31.999 32.500 -0.023 0.000 0.781 156 K HN 0.353 nan 8.250 nan 0.000 0.486 157 F N 1.339 121.208 119.950 -0.134 0.000 2.512 157 F HA 0.121 4.646 4.527 -0.004 0.000 0.296 157 F C 1.512 177.222 175.800 -0.150 0.000 1.110 157 F CA 0.571 58.506 58.000 -0.107 0.000 1.446 157 F CB 0.266 39.207 39.000 -0.098 0.000 1.092 157 F HN -0.096 nan 8.300 nan 0.000 0.554 158 K N -0.323 119.984 120.400 -0.155 0.000 2.551 158 K HA 0.066 4.383 4.320 -0.004 0.000 0.192 158 K C -0.953 175.445 176.600 -0.337 0.000 1.027 158 K CA 0.344 56.450 56.287 -0.302 0.000 1.059 158 K CB -0.357 31.855 32.500 -0.480 0.000 0.831 158 K HN -0.041 nan 8.250 nan 0.000 0.508 159 F N 0.522 120.451 119.950 -0.034 0.000 2.547 159 F HA 0.365 4.890 4.527 -0.003 0.000 0.316 159 F C -2.113 173.637 175.800 -0.084 0.000 1.121 159 F CA -3.523 54.437 58.000 -0.066 0.000 0.911 159 F CB 1.493 40.438 39.000 -0.090 0.000 1.179 159 F HN -0.169 nan 8.300 nan 0.000 0.443 160 P HA 0.433 nan 4.420 nan 0.000 0.277 160 P C 0.163 177.460 177.300 -0.005 0.000 1.271 160 P CA 0.100 63.219 63.100 0.031 0.000 0.795 160 P CB 1.113 32.825 31.700 0.021 0.000 1.101 161 G N 0.153 108.935 108.800 -0.029 0.000 2.796 161 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.226 161 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.226 161 G C -0.518 174.347 174.900 -0.057 0.000 1.381 161 G CA -0.618 44.457 45.100 -0.042 0.000 0.867 161 G HN 0.736 nan 8.290 nan 0.000 0.552 162 R N 0.017 120.482 120.500 -0.059 0.000 2.528 162 R HA 0.590 4.927 4.340 -0.004 0.000 0.271 162 R C -0.383 175.879 176.300 -0.063 0.000 1.056 162 R CA -0.327 55.733 56.100 -0.067 0.000 1.117 162 R CB 1.165 31.431 30.300 -0.057 0.000 1.085 162 R HN 0.593 nan 8.270 nan 0.000 0.530 163 Q N 0.834 120.596 119.800 -0.062 0.000 2.309 163 Q HA 0.345 4.683 4.340 -0.004 0.000 0.273 163 Q C -1.389 174.588 176.000 -0.039 0.000 1.040 163 Q CA -0.486 55.290 55.803 -0.046 0.000 0.834 163 Q CB 2.740 31.470 28.738 -0.013 0.000 1.345 163 Q HN 0.289 nan 8.270 nan 0.000 0.414 164 K N 1.575 121.959 120.400 -0.027 0.000 2.221 164 K HA 0.680 4.998 4.320 -0.004 0.000 0.243 164 K C -0.646 175.963 176.600 0.016 0.000 0.968 164 K CA -0.675 55.605 56.287 -0.012 0.000 0.846 164 K CB 1.751 34.241 32.500 -0.018 0.000 1.141 164 K HN 0.478 nan 8.250 nan 0.000 0.434 165 I N 1.766 122.355 120.570 0.032 0.000 2.378 165 I HA 0.213 4.381 4.170 -0.004 0.000 0.291 165 I C -0.734 175.453 176.117 0.117 0.000 0.992 165 I CA -0.754 60.578 61.300 0.054 0.000 1.154 165 I CB 1.310 39.321 38.000 0.018 0.000 1.315 165 I HN 0.558 nan 8.210 nan 0.000 0.448 166 H N 6.973 126.055 119.070 0.019 0.000 2.529 166 H HA 0.565 5.119 4.556 -0.004 0.000 0.348 166 H C -1.300 174.049 175.328 0.034 0.000 1.079 166 H CA -0.563 55.509 56.048 0.041 0.000 1.198 166 H CB 1.286 31.090 29.762 0.070 0.000 1.521 166 H HN 0.313 nan 8.280 nan 0.000 0.514 167 I N 3.693 124.029 120.570 -0.390 0.000 2.441 167 I HA 0.414 4.581 4.170 -0.004 0.000 0.295 167 I C 0.130 175.967 176.117 -0.466 0.000 0.994 167 I CA -0.152 60.946 61.300 -0.337 0.000 1.144 167 I CB 1.066 38.968 38.000 -0.162 0.000 1.314 167 I HN 0.614 nan 8.210 nan 0.000 0.445 168 S N 4.463 120.003 115.700 -0.266 0.000 2.672 168 S HA 0.422 4.890 4.470 -0.004 0.000 0.271 168 S C 0.198 174.814 174.600 0.027 0.000 1.171 168 S CA -0.597 57.534 58.200 -0.114 0.000 0.817 168 S CB 1.604 64.780 63.200 -0.039 0.000 1.150 168 S HN 0.728 nan 8.310 nan 0.000 0.478 169 K N 0.471 120.922 120.400 0.084 0.000 2.353 169 K HA 0.384 4.702 4.320 -0.004 0.000 0.195 169 K C -0.022 176.692 176.600 0.189 0.000 1.031 169 K CA -0.123 56.236 56.287 0.119 0.000 1.079 169 K CB 0.077 32.632 32.500 0.091 0.000 0.857 169 K HN 0.203 nan 8.250 nan 0.000 0.535 170 K N 0.579 121.115 120.400 0.228 0.000 2.138 170 K HA 0.113 4.430 4.320 -0.004 0.000 0.263 170 K C -0.494 176.389 176.600 0.472 0.000 0.965 170 K CA -0.850 55.612 56.287 0.292 0.000 0.868 170 K CB 1.323 33.947 32.500 0.205 0.000 1.083 170 K HN 0.149 nan 8.250 nan 0.000 0.443 171 W N 2.428 123.873 121.300 0.241 0.000 2.640 171 W HA 0.033 4.690 4.660 -0.005 0.000 0.268 171 W C 0.143 176.723 176.519 0.102 0.000 1.263 171 W CA 1.480 59.005 57.345 0.300 0.000 1.344 171 W CB 0.476 30.093 29.460 0.262 0.000 1.093 171 W HN 0.899 nan 8.180 nan 0.000 0.603 172 G N 1.746 110.675 108.800 0.214 0.000 2.733 172 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.686 172 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.686 172 G C -1.220 173.737 174.900 0.095 0.000 1.373 172 G CA -0.254 44.795 45.100 -0.085 0.000 0.838 172 G HN 0.649 nan 8.290 nan 0.000 0.588 173 F N -2.625 117.326 119.950 0.002 0.000 2.719 173 F HA 0.768 5.292 4.527 -0.005 0.000 0.309 173 F C -0.086 175.686 175.800 -0.047 0.000 1.138 173 F CA -0.865 57.149 58.000 0.022 0.000 0.943 173 F CB 0.553 39.599 39.000 0.077 0.000 1.304 173 F HN 0.653 nan 8.300 nan 0.000 0.445 174 T N 2.780 117.459 114.554 0.209 0.000 2.851 174 T HA 0.494 4.842 4.350 -0.004 0.000 0.298 174 T C -0.525 174.242 174.700 0.111 0.000 0.977 174 T CA -0.464 61.643 62.100 0.012 0.000 1.126 174 T CB 0.443 69.304 68.868 -0.012 0.000 0.916 174 T HN 0.788 nan 8.240 nan 0.000 0.529 175 K N 1.662 121.969 120.400 -0.155 0.000 2.536 175 K HA 0.707 5.025 4.320 -0.004 0.000 0.269 175 K C -1.735 174.643 176.600 -0.369 0.000 0.965 175 K CA -0.913 55.346 56.287 -0.046 0.000 0.860 175 K CB 1.610 34.230 32.500 0.199 0.000 1.423 175 K HN 0.348 nan 8.250 nan 0.000 0.438 176 F N 0.000 119.998 119.950 0.081 0.000 2.286 176 F HA 0.000 4.528 4.527 0.001 0.000 0.279 176 F CA 0.000 58.025 58.000 0.042 0.000 1.383 176 F CB 0.000 39.019 39.000 0.032 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574