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 3lz0_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGER 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.327 177.300 0.046 0.000 1.155 38 P CA 0.000 63.110 63.100 0.016 0.000 0.800 38 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 39 H N 0.445 119.459 119.070 -0.095 0.000 2.930 39 H HA 0.713 5.269 4.556 -0.001 0.000 0.371 39 H C -1.286 173.931 175.328 -0.185 0.000 1.169 39 H CA -0.615 55.340 56.048 -0.154 0.000 1.157 39 H CB 2.533 32.173 29.762 -0.204 0.000 1.789 39 H HN 0.576 nan 8.280 nan 0.000 0.547 40 R N 4.865 124.784 120.500 -0.969 0.000 2.569 40 R HA 0.184 4.524 4.340 -0.001 0.000 0.293 40 R C -1.558 174.349 176.300 -0.655 0.000 1.186 40 R CA -0.515 55.200 56.100 -0.641 0.000 0.956 40 R CB 0.537 30.674 30.300 -0.271 0.000 1.196 40 R HN 0.477 nan 8.270 nan 0.000 0.444 41 Y N 2.968 123.024 120.300 -0.406 0.000 2.610 41 Y HA 0.060 4.609 4.550 -0.000 0.000 0.332 41 Y C 1.097 176.934 175.900 -0.105 0.000 1.201 41 Y CA 0.123 58.120 58.100 -0.171 0.000 1.465 41 Y CB 0.583 39.012 38.460 -0.052 0.000 1.283 41 Y HN 0.295 nan 8.280 nan 0.000 0.563 42 R N 4.156 124.719 120.500 0.105 0.000 2.694 42 R HA 0.108 4.448 4.340 -0.001 0.000 0.268 42 R C -2.414 173.915 176.300 0.047 0.000 1.061 42 R CA -1.691 54.438 56.100 0.048 0.000 1.133 42 R CB -0.310 30.016 30.300 0.043 0.000 1.020 42 R HN 0.346 nan 8.270 nan 0.000 0.475 43 P HA -0.005 nan 4.420 nan 0.000 0.263 43 P C 0.446 177.753 177.300 0.012 0.000 1.195 43 P CA 0.853 63.963 63.100 0.015 0.000 0.762 43 P CB 0.652 32.356 31.700 0.007 0.000 0.799 44 G N 2.227 111.030 108.800 0.005 0.000 2.195 44 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.224 44 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.224 44 G C 1.127 176.019 174.900 -0.012 0.000 0.990 44 G CA 0.454 45.552 45.100 -0.004 0.000 0.639 44 G HN 0.455 nan 8.290 nan 0.000 0.514 45 T N 0.629 115.179 114.554 -0.008 0.000 2.896 45 T HA 0.073 4.423 4.350 -0.001 0.000 0.263 45 T C 2.472 177.113 174.700 -0.099 0.000 1.050 45 T CA 1.785 63.864 62.100 -0.035 0.000 1.140 45 T CB -0.015 68.857 68.868 0.008 0.000 0.877 45 T HN 0.414 nan 8.240 nan 0.000 0.457 46 V N 1.446 121.306 119.914 -0.090 0.000 2.951 46 V HA 0.108 4.228 4.120 -0.001 0.000 0.255 46 V C 2.770 178.828 176.094 -0.059 0.000 1.088 46 V CA 0.916 63.149 62.300 -0.113 0.000 1.109 46 V CB -1.212 30.564 31.823 -0.078 0.000 0.724 46 V HN 0.445 nan 8.190 nan 0.000 0.471 47 A N 0.843 123.642 122.820 -0.036 0.000 1.845 47 A HA -0.136 4.184 4.320 -0.001 0.000 0.215 47 A C 2.107 179.679 177.584 -0.021 0.000 1.195 47 A CA 1.700 53.725 52.037 -0.020 0.000 0.616 47 A CB -0.657 18.330 19.000 -0.020 0.000 0.832 47 A HN 0.366 nan 8.150 nan 0.000 0.443 48 L N -0.062 121.142 121.223 -0.031 0.000 2.043 48 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 48 L C 2.559 179.402 176.870 -0.046 0.000 1.075 48 L CA 2.375 57.196 54.840 -0.032 0.000 0.752 48 L CB -1.288 40.751 42.059 -0.033 0.000 0.891 48 L HN 0.614 nan 8.230 nan 0.000 0.432 49 R N -0.037 120.419 120.500 -0.073 0.000 2.070 49 R HA -0.182 4.158 4.340 -0.001 0.000 0.233 49 R C 2.194 178.442 176.300 -0.086 0.000 1.137 49 R CA 1.756 57.799 56.100 -0.096 0.000 0.945 49 R CB -0.235 29.978 30.300 -0.145 0.000 0.845 49 R HN 0.401 nan 8.270 nan 0.000 0.430 50 E N 0.235 120.404 120.200 -0.051 0.000 2.085 50 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 50 E C 2.035 178.676 176.600 0.067 0.000 0.994 50 E CA 1.632 58.032 56.400 -0.000 0.000 0.801 50 E CB -0.127 29.648 29.700 0.125 0.000 0.743 50 E HN 0.419 nan 8.360 nan 0.000 0.453 51 I N 0.756 121.361 120.570 0.058 0.000 2.091 51 I HA -0.365 3.804 4.170 -0.001 0.000 0.239 51 I C 2.493 178.625 176.117 0.025 0.000 1.061 51 I CA 1.498 62.835 61.300 0.062 0.000 1.317 51 I CB -0.401 37.611 38.000 0.020 0.000 1.031 51 I HN 0.105 nan 8.210 nan 0.000 0.401 52 R N 0.157 120.641 120.500 -0.025 0.000 2.096 52 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 52 R C 2.403 178.649 176.300 -0.091 0.000 1.127 52 R CA 1.494 57.566 56.100 -0.046 0.000 0.968 52 R CB -0.441 29.827 30.300 -0.054 0.000 0.861 52 R HN 0.354 nan 8.270 nan 0.000 0.440 53 R N 0.446 120.839 120.500 -0.178 0.000 2.082 53 R HA -0.203 4.137 4.340 -0.001 0.000 0.234 53 R C 1.725 177.836 176.300 -0.315 0.000 1.136 53 R CA 1.923 57.825 56.100 -0.331 0.000 0.935 53 R CB -0.463 29.485 30.300 -0.587 0.000 0.842 53 R HN 0.267 nan 8.270 nan 0.000 0.430 54 Y N 0.454 120.741 120.300 -0.021 0.000 2.439 54 Y HA -0.034 4.516 4.550 -0.001 0.000 0.292 54 Y C 2.279 178.173 175.900 -0.011 0.000 1.130 54 Y CA 0.797 58.888 58.100 -0.016 0.000 1.254 54 Y CB 0.158 38.607 38.460 -0.018 0.000 1.000 54 Y HN 0.261 nan 8.280 nan 0.000 0.554 55 Q N 0.049 119.901 119.800 0.087 0.000 2.378 55 Q HA -0.105 4.235 4.340 -0.001 0.000 0.205 55 Q C 1.673 177.686 176.000 0.020 0.000 0.954 55 Q CA 0.754 56.588 55.803 0.050 0.000 0.901 55 Q CB 0.022 28.781 28.738 0.034 0.000 0.981 55 Q HN 0.481 nan 8.270 nan 0.000 0.483 56 K N 0.590 120.987 120.400 -0.006 0.000 2.167 56 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 56 K C 1.270 177.869 176.600 -0.002 0.000 1.052 56 K CA 0.744 57.022 56.287 -0.014 0.000 0.956 56 K CB 0.320 32.797 32.500 -0.039 0.000 0.735 56 K HN 0.100 nan 8.250 nan 0.000 0.451 57 S N -1.003 114.703 115.700 0.010 0.000 2.745 57 S HA 0.233 4.703 4.470 -0.001 0.000 0.292 57 S C 0.867 175.495 174.600 0.046 0.000 1.127 57 S CA -0.153 58.062 58.200 0.025 0.000 1.007 57 S CB 1.560 64.777 63.200 0.029 0.000 1.165 57 S HN 0.200 nan 8.310 nan 0.000 0.544 58 T N -3.377 111.202 114.554 0.041 0.000 3.028 58 T HA 0.236 4.586 4.350 -0.001 0.000 0.262 58 T C -0.157 174.560 174.700 0.029 0.000 0.916 58 T CA -0.030 62.089 62.100 0.032 0.000 0.873 58 T CB -0.788 68.091 68.868 0.018 0.000 1.232 58 T HN 0.765 nan 8.240 nan 0.000 0.529 59 E N 2.748 122.970 120.200 0.036 0.000 2.442 59 E HA 0.367 4.716 4.350 -0.001 0.000 0.262 59 E C -0.278 176.337 176.600 0.025 0.000 1.004 59 E CA -0.359 56.058 56.400 0.028 0.000 0.928 59 E CB 0.128 29.852 29.700 0.041 0.000 0.937 59 E HN 0.401 nan 8.360 nan 0.000 0.446 60 L N 2.952 124.172 121.223 -0.006 0.000 2.483 60 L HA -0.048 4.292 4.340 -0.001 0.000 0.276 60 L C 1.063 177.918 176.870 -0.026 0.000 1.213 60 L CA 0.090 54.909 54.840 -0.035 0.000 0.843 60 L CB 0.191 42.204 42.059 -0.078 0.000 1.107 60 L HN 0.682 nan 8.230 nan 0.000 0.487 61 L N 2.716 123.910 121.223 -0.047 0.000 2.425 61 L HA 0.239 4.579 4.340 -0.001 0.000 0.215 61 L C 0.661 177.501 176.870 -0.050 0.000 1.065 61 L CA 0.034 54.833 54.840 -0.069 0.000 0.842 61 L CB 0.276 42.261 42.059 -0.124 0.000 1.033 61 L HN 0.474 nan 8.230 nan 0.000 0.474 62 I N 0.397 120.948 120.570 -0.032 0.000 2.575 62 I HA 0.053 4.223 4.170 -0.001 0.000 0.285 62 I C 0.699 176.824 176.117 0.013 0.000 1.085 62 I CA -0.137 61.171 61.300 0.013 0.000 1.403 62 I CB 0.855 38.888 38.000 0.055 0.000 1.409 62 I HN 0.055 nan 8.210 nan 0.000 0.557 63 R N 3.654 124.181 120.500 0.045 0.000 2.615 63 R HA 0.075 4.415 4.340 -0.001 0.000 0.270 63 R C 1.176 177.522 176.300 0.076 0.000 1.081 63 R CA -0.138 55.989 56.100 0.045 0.000 1.154 63 R CB 0.650 30.975 30.300 0.041 0.000 1.063 63 R HN 0.520 nan 8.270 nan 0.000 0.519 64 K N 1.809 122.243 120.400 0.057 0.000 2.116 64 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 64 K C 1.376 178.043 176.600 0.111 0.000 1.052 64 K CA 0.932 57.261 56.287 0.069 0.000 0.952 64 K CB 0.109 32.630 32.500 0.035 0.000 0.729 64 K HN 0.323 nan 8.250 nan 0.000 0.446 65 L N 1.307 122.575 121.223 0.074 0.000 2.071 65 L HA 0.095 4.435 4.340 -0.001 0.000 0.201 65 L C -1.181 175.716 176.870 0.045 0.000 1.076 65 L CA 0.930 55.800 54.840 0.050 0.000 0.755 65 L CB -1.131 40.945 42.059 0.028 0.000 0.915 65 L HN 0.015 nan 8.230 nan 0.000 0.445 66 P HA -0.292 nan 4.420 nan 0.000 0.218 66 P C 1.821 179.136 177.300 0.025 0.000 1.165 66 P CA 1.767 64.886 63.100 0.032 0.000 0.922 66 P CB -0.313 31.419 31.700 0.053 0.000 0.794 67 F N 0.095 120.030 119.950 -0.024 0.000 2.115 67 F HA -0.278 4.248 4.527 -0.001 0.000 0.300 67 F C 2.523 178.288 175.800 -0.057 0.000 1.092 67 F CA 1.926 59.909 58.000 -0.029 0.000 1.245 67 F CB -0.740 38.249 39.000 -0.019 0.000 0.995 67 F HN -0.047 nan 8.300 nan 0.000 0.481 68 Q N -0.123 119.672 119.800 -0.009 0.000 2.020 68 Q HA -0.176 4.163 4.340 -0.001 0.000 0.198 68 Q C 2.484 178.348 176.000 -0.226 0.000 0.974 68 Q CA 1.335 57.070 55.803 -0.113 0.000 0.829 68 Q CB -0.160 28.561 28.738 -0.027 0.000 0.894 68 Q HN 0.369 nan 8.270 nan 0.000 0.433 69 R N 0.161 120.575 120.500 -0.144 0.000 2.134 69 R HA -0.239 4.101 4.340 -0.001 0.000 0.248 69 R C 2.414 178.605 176.300 -0.182 0.000 1.143 69 R CA 1.676 57.695 56.100 -0.136 0.000 0.957 69 R CB -0.716 29.536 30.300 -0.081 0.000 0.867 69 R HN 0.263 nan 8.270 nan 0.000 0.441 70 L N 0.813 121.898 121.223 -0.229 0.000 1.971 70 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 70 L C 2.226 178.922 176.870 -0.290 0.000 1.072 70 L CA 1.711 56.398 54.840 -0.256 0.000 0.758 70 L CB -0.577 41.294 42.059 -0.314 0.000 0.889 70 L HN -0.050 nan 8.230 nan 0.000 0.433 71 V N -0.064 119.587 119.914 -0.437 0.000 2.295 71 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 71 V C 2.716 178.634 176.094 -0.292 0.000 1.049 71 V CA 2.168 64.247 62.300 -0.370 0.000 1.024 71 V CB -0.729 30.829 31.823 -0.443 0.000 0.648 71 V HN 0.467 nan 8.190 nan 0.000 0.447 72 R N -0.259 120.019 120.500 -0.369 0.000 2.083 72 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 72 R C 2.312 178.560 176.300 -0.087 0.000 1.137 72 R CA 1.876 57.820 56.100 -0.261 0.000 0.951 72 R CB -0.399 29.760 30.300 -0.235 0.000 0.851 72 R HN 0.661 nan 8.270 nan 0.000 0.434 73 E N 0.990 121.134 120.200 -0.094 0.000 1.987 73 E HA -0.262 4.088 4.350 -0.001 0.000 0.214 73 E C 1.876 178.469 176.600 -0.012 0.000 1.012 73 E CA 1.957 58.326 56.400 -0.052 0.000 0.881 73 E CB -0.177 29.482 29.700 -0.069 0.000 0.806 73 E HN 0.159 nan 8.360 nan 0.000 0.516 74 I N 1.218 121.779 120.570 -0.014 0.000 2.231 74 I HA -0.395 3.774 4.170 -0.001 0.000 0.251 74 I C 2.446 178.685 176.117 0.203 0.000 1.076 74 I CA 1.789 63.123 61.300 0.057 0.000 1.347 74 I CB -0.404 37.638 38.000 0.070 0.000 1.038 74 I HN 0.299 nan 8.210 nan 0.000 0.429 75 A N -0.736 122.206 122.820 0.203 0.000 1.898 75 A HA -0.208 4.112 4.320 -0.001 0.000 0.214 75 A C 2.288 180.024 177.584 0.254 0.000 1.183 75 A CA 1.380 53.602 52.037 0.309 0.000 0.622 75 A CB -0.565 18.669 19.000 0.389 0.000 0.824 75 A HN 0.475 nan 8.150 nan 0.000 0.444 76 Q N -0.144 119.748 119.800 0.154 0.000 2.014 76 Q HA -0.247 4.092 4.340 -0.001 0.000 0.207 76 Q C 0.710 176.753 176.000 0.072 0.000 0.993 76 Q CA 1.868 57.729 55.803 0.098 0.000 0.850 76 Q CB -0.236 28.530 28.738 0.046 0.000 0.916 76 Q HN 0.518 nan 8.270 nan 0.000 0.417 77 D N -1.038 119.374 120.400 0.019 0.000 2.400 77 D HA -0.094 4.546 4.640 -0.001 0.000 0.242 77 D C 0.356 176.552 176.300 -0.174 0.000 1.077 77 D CA 0.758 54.708 54.000 -0.083 0.000 0.943 77 D CB -0.040 40.672 40.800 -0.147 0.000 0.882 77 D HN 0.267 nan 8.370 nan 0.000 0.529 78 F N -0.501 119.455 119.950 0.011 0.000 2.658 78 F HA 0.223 4.750 4.527 -0.000 0.000 0.293 78 F C 0.829 176.633 175.800 0.008 0.000 0.986 78 F CA -0.277 57.728 58.000 0.008 0.000 1.182 78 F CB 1.083 40.090 39.000 0.013 0.000 0.965 78 F HN -0.335 nan 8.300 nan 0.000 0.659 79 K N 0.533 121.063 120.400 0.216 0.000 2.570 79 K HA 0.263 4.583 4.320 -0.001 0.000 0.256 79 K C -0.736 175.922 176.600 0.097 0.000 0.939 79 K CA -0.480 55.880 56.287 0.121 0.000 0.833 79 K CB 1.353 33.909 32.500 0.094 0.000 1.318 79 K HN 0.042 nan 8.250 nan 0.000 0.433 80 T N 0.323 114.915 114.554 0.064 0.000 2.816 80 T HA 0.235 4.584 4.350 -0.001 0.000 0.282 80 T C 0.183 174.915 174.700 0.053 0.000 0.993 80 T CA 0.300 62.433 62.100 0.054 0.000 0.994 80 T CB 0.611 69.499 68.868 0.035 0.000 1.025 80 T HN 0.793 nan 8.240 nan 0.000 0.529 81 D N -0.712 119.720 120.400 0.053 0.000 2.746 81 D HA -0.127 4.512 4.640 -0.001 0.000 0.236 81 D C -0.854 175.476 176.300 0.050 0.000 1.129 81 D CA 0.442 54.470 54.000 0.046 0.000 0.691 81 D CB -1.534 39.284 40.800 0.030 0.000 1.077 81 D HN 0.603 nan 8.370 nan 0.000 0.432 82 L N 0.341 121.614 121.223 0.083 0.000 2.309 82 L HA 0.564 4.904 4.340 -0.001 0.000 0.282 82 L C 1.132 178.095 176.870 0.155 0.000 1.036 82 L CA -0.736 54.152 54.840 0.081 0.000 0.806 82 L CB 1.514 43.628 42.059 0.091 0.000 1.220 82 L HN -0.057 nan 8.230 nan 0.000 0.429 83 R N 1.858 122.409 120.500 0.085 0.000 2.758 83 R HA 0.672 5.012 4.340 -0.001 0.000 0.265 83 R C -1.504 174.874 176.300 0.129 0.000 1.016 83 R CA -0.661 55.545 56.100 0.177 0.000 1.040 83 R CB 1.611 31.966 30.300 0.091 0.000 1.152 83 R HN 0.233 nan 8.270 nan 0.000 0.503 84 F N 0.442 120.399 119.950 0.013 0.000 2.539 84 F HA 0.254 4.781 4.527 -0.000 0.000 0.318 84 F C 0.109 175.920 175.800 0.017 0.000 1.135 84 F CA -0.842 57.168 58.000 0.016 0.000 0.915 84 F CB 2.038 41.053 39.000 0.024 0.000 1.176 84 F HN 0.287 nan 8.300 nan 0.000 0.440 85 Q N 1.214 121.091 119.800 0.128 0.000 2.269 85 Q HA 0.023 4.363 4.340 -0.001 0.000 0.300 85 Q C 1.322 177.409 176.000 0.145 0.000 1.070 85 Q CA 0.426 56.291 55.803 0.102 0.000 0.957 85 Q CB 0.825 29.593 28.738 0.051 0.000 1.131 85 Q HN 0.878 nan 8.270 nan 0.000 0.377 86 S N 0.596 116.361 115.700 0.109 0.000 2.419 86 S HA -0.227 4.243 4.470 -0.001 0.000 0.235 86 S C 1.797 176.452 174.600 0.091 0.000 1.019 86 S CA 1.341 59.601 58.200 0.099 0.000 0.982 86 S CB -0.250 62.989 63.200 0.066 0.000 0.789 86 S HN 0.713 nan 8.310 nan 0.000 0.490 87 S N 2.156 117.901 115.700 0.075 0.000 2.447 87 S HA 0.205 4.674 4.470 -0.001 0.000 0.233 87 S C 1.951 176.600 174.600 0.081 0.000 1.006 87 S CA 0.565 58.801 58.200 0.061 0.000 0.957 87 S CB -0.666 62.559 63.200 0.041 0.000 0.773 87 S HN 0.760 nan 8.310 nan 0.000 0.507 88 A N 1.274 124.165 122.820 0.118 0.000 1.970 88 A HA 0.226 4.546 4.320 -0.001 0.000 0.216 88 A C 2.311 180.032 177.584 0.228 0.000 1.170 88 A CA 1.091 53.217 52.037 0.148 0.000 0.645 88 A CB -0.842 18.239 19.000 0.136 0.000 0.816 88 A HN 0.411 nan 8.150 nan 0.000 0.447 89 V N -0.542 119.526 119.914 0.258 0.000 2.237 89 V HA -0.294 3.825 4.120 -0.001 0.000 0.245 89 V C 2.533 178.737 176.094 0.185 0.000 1.046 89 V CA 2.373 64.824 62.300 0.251 0.000 1.007 89 V CB -0.637 31.289 31.823 0.172 0.000 0.638 89 V HN 0.552 nan 8.190 nan 0.000 0.445 90 M N 0.113 119.771 119.600 0.097 0.000 2.143 90 M HA -0.212 4.268 4.480 -0.001 0.000 0.258 90 M C 2.012 178.312 176.300 -0.000 0.000 1.071 90 M CA 2.104 57.411 55.300 0.013 0.000 1.088 90 M CB -0.951 31.657 32.600 0.014 0.000 1.360 90 M HN 0.378 nan 8.290 nan 0.000 0.404 91 A N -0.441 122.406 122.820 0.044 0.000 1.835 91 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 91 A C 2.167 179.777 177.584 0.044 0.000 1.199 91 A CA 1.864 53.924 52.037 0.037 0.000 0.615 91 A CB -1.156 17.873 19.000 0.049 0.000 0.838 91 A HN 0.482 nan 8.150 nan 0.000 0.444 92 L N -0.725 120.564 121.223 0.110 0.000 2.051 92 L HA -0.326 4.014 4.340 -0.001 0.000 0.214 92 L C 2.953 179.897 176.870 0.124 0.000 1.076 92 L CA 2.146 57.086 54.840 0.167 0.000 0.758 92 L CB -0.446 41.791 42.059 0.298 0.000 0.890 92 L HN 0.635 nan 8.230 nan 0.000 0.433 93 Q N -0.445 119.295 119.800 -0.099 0.000 2.016 93 Q HA -0.224 4.116 4.340 -0.001 0.000 0.200 93 Q C 2.170 178.015 176.000 -0.258 0.000 0.978 93 Q CA 1.332 56.776 55.803 -0.597 0.000 0.833 93 Q CB 0.068 28.129 28.738 -1.128 0.000 0.895 93 Q HN 0.346 nan 8.270 nan 0.000 0.427 94 E N 0.314 120.423 120.200 -0.153 0.000 2.108 94 E HA -0.261 4.088 4.350 -0.001 0.000 0.203 94 E C 1.782 178.366 176.600 -0.027 0.000 1.022 94 E CA 1.562 57.919 56.400 -0.073 0.000 0.823 94 E CB -0.415 29.262 29.700 -0.038 0.000 0.744 94 E HN 0.503 nan 8.360 nan 0.000 0.456 95 A N 0.359 123.177 122.820 -0.004 0.000 2.015 95 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 95 A C 2.463 180.082 177.584 0.058 0.000 1.163 95 A CA 1.515 53.569 52.037 0.028 0.000 0.646 95 A CB -0.197 18.820 19.000 0.028 0.000 0.806 95 A HN 0.158 nan 8.150 nan 0.000 0.448 96 S N -0.288 115.444 115.700 0.054 0.000 2.336 96 S HA -0.095 4.374 4.470 -0.001 0.000 0.216 96 S C 1.888 176.569 174.600 0.134 0.000 1.032 96 S CA 1.169 59.439 58.200 0.117 0.000 0.973 96 S CB -0.291 63.025 63.200 0.192 0.000 0.888 96 S HN 0.699 nan 8.310 nan 0.000 0.455 97 E N 1.894 122.121 120.200 0.046 0.000 2.023 97 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 97 E C 2.400 179.035 176.600 0.057 0.000 1.003 97 E CA 1.104 57.529 56.400 0.042 0.000 0.809 97 E CB -0.460 29.230 29.700 -0.016 0.000 0.755 97 E HN 0.451 nan 8.360 nan 0.000 0.449 98 A N 1.537 124.386 122.820 0.049 0.000 1.944 98 A HA -0.305 4.015 4.320 -0.001 0.000 0.222 98 A C 2.150 179.774 177.584 0.066 0.000 1.237 98 A CA 2.289 54.358 52.037 0.054 0.000 0.668 98 A CB -1.216 17.816 19.000 0.054 0.000 0.830 98 A HN 0.497 nan 8.150 nan 0.000 0.471 99 Y N -0.036 120.249 120.300 -0.025 0.000 2.181 99 Y HA -0.079 4.471 4.550 -0.001 0.000 0.288 99 Y C 1.941 177.786 175.900 -0.092 0.000 1.146 99 Y CA 1.931 60.005 58.100 -0.045 0.000 1.164 99 Y CB -0.244 38.194 38.460 -0.036 0.000 0.982 99 Y HN 0.224 nan 8.280 nan 0.000 0.515 100 L N -1.370 119.762 121.223 -0.152 0.000 2.209 100 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 100 L C 2.254 178.916 176.870 -0.347 0.000 1.094 100 L CA 0.558 55.160 54.840 -0.396 0.000 0.790 100 L CB -0.388 41.580 42.059 -0.152 0.000 0.932 100 L HN 0.084 nan 8.230 nan 0.000 0.447 101 V N 0.044 119.922 119.914 -0.060 0.000 2.307 101 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 101 V C 2.782 178.865 176.094 -0.019 0.000 1.045 101 V CA 1.670 64.011 62.300 0.068 0.000 1.024 101 V CB -0.972 30.898 31.823 0.078 0.000 0.651 101 V HN 0.449 nan 8.190 nan 0.000 0.449 102 A N 0.094 122.860 122.820 -0.091 0.000 1.892 102 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 102 A C 2.210 179.679 177.584 -0.192 0.000 1.188 102 A CA 2.430 54.398 52.037 -0.114 0.000 0.631 102 A CB -0.707 18.224 19.000 -0.115 0.000 0.822 102 A HN 0.442 nan 8.150 nan 0.000 0.447 103 L N -1.116 119.865 121.223 -0.403 0.000 1.970 103 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 103 L C 2.387 179.093 176.870 -0.273 0.000 1.071 103 L CA 2.168 56.720 54.840 -0.480 0.000 0.751 103 L CB -0.788 40.779 42.059 -0.821 0.000 0.889 103 L HN 0.469 nan 8.230 nan 0.000 0.432 104 F N -0.110 119.763 119.950 -0.128 0.000 2.087 104 F HA -0.337 4.190 4.527 -0.001 0.000 0.299 104 F C 2.486 178.250 175.800 -0.059 0.000 1.100 104 F CA 1.473 59.427 58.000 -0.076 0.000 1.226 104 F CB -0.507 38.456 39.000 -0.061 0.000 0.983 104 F HN 0.211 nan 8.300 nan 0.000 0.479 105 E N 0.468 120.741 120.200 0.121 0.000 2.082 105 E HA -0.291 4.059 4.350 -0.001 0.000 0.215 105 E C 1.769 178.386 176.600 0.028 0.000 1.048 105 E CA 2.096 58.527 56.400 0.052 0.000 0.869 105 E CB -0.154 29.555 29.700 0.015 0.000 0.773 105 E HN 0.361 nan 8.360 nan 0.000 0.466 106 D N -0.786 119.608 120.400 -0.010 0.000 2.183 106 D HA -0.089 4.551 4.640 -0.001 0.000 0.203 106 D C 1.948 178.247 176.300 -0.002 0.000 0.969 106 D CA 1.192 55.180 54.000 -0.020 0.000 0.842 106 D CB -0.542 40.226 40.800 -0.052 0.000 0.957 106 D HN 0.189 nan 8.370 nan 0.000 0.484 107 T N 0.957 115.521 114.554 0.016 0.000 2.622 107 T HA -0.189 4.161 4.350 -0.001 0.000 0.266 107 T C 1.712 176.449 174.700 0.062 0.000 1.047 107 T CA 1.139 63.269 62.100 0.051 0.000 1.159 107 T CB -0.489 68.454 68.868 0.124 0.000 0.863 107 T HN 0.254 nan 8.240 nan 0.000 0.422 108 N N 0.672 119.418 118.700 0.076 0.000 2.132 108 N HA -0.118 4.622 4.740 -0.001 0.000 0.191 108 N C 1.874 177.411 175.510 0.045 0.000 1.015 108 N CA 0.996 54.080 53.050 0.056 0.000 0.864 108 N CB -0.194 38.322 38.487 0.050 0.000 1.006 108 N HN 0.346 nan 8.380 nan 0.000 0.430 109 L N 0.205 121.449 121.223 0.036 0.000 2.093 109 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 109 L C 2.562 179.465 176.870 0.055 0.000 1.085 109 L CA 0.827 55.688 54.840 0.034 0.000 0.755 109 L CB -0.370 41.694 42.059 0.009 0.000 0.904 109 L HN 0.389 nan 8.230 nan 0.000 0.435 110 C N -0.478 118.850 119.300 0.046 0.000 2.446 110 C HA -0.067 4.393 4.460 -0.001 0.000 0.277 110 C C 3.115 178.164 174.990 0.098 0.000 1.275 110 C CA 0.509 59.568 59.018 0.070 0.000 1.727 110 C CB -0.916 26.847 27.740 0.038 0.000 2.010 110 C HN 0.609 nan 8.230 nan 0.000 0.486 111 A N 0.851 123.713 122.820 0.069 0.000 1.873 111 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 111 A C 1.989 179.608 177.584 0.057 0.000 1.193 111 A CA 1.899 53.969 52.037 0.055 0.000 0.629 111 A CB -0.691 18.334 19.000 0.041 0.000 0.826 111 A HN 0.597 nan 8.150 nan 0.000 0.447 112 I N -1.455 119.153 120.570 0.063 0.000 2.493 112 I HA -0.224 3.945 4.170 -0.001 0.000 0.254 112 I C 2.377 178.544 176.117 0.084 0.000 1.160 112 I CA 1.499 62.834 61.300 0.058 0.000 1.445 112 I CB -0.361 37.672 38.000 0.054 0.000 1.086 112 I HN 0.527 nan 8.210 nan 0.000 0.433 113 H N 1.248 120.322 119.070 0.007 0.000 2.423 113 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 113 H C 1.766 177.098 175.328 0.006 0.000 1.075 113 H CA 1.333 57.384 56.048 0.006 0.000 1.342 113 H CB 0.173 29.939 29.762 0.006 0.000 1.395 113 H HN 0.273 nan 8.280 nan 0.000 0.530 114 A N 0.054 122.870 122.820 -0.005 0.000 2.532 114 A HA 0.236 4.556 4.320 -0.001 0.000 0.273 114 A C 0.611 178.167 177.584 -0.046 0.000 1.342 114 A CA 0.058 52.063 52.037 -0.053 0.000 0.929 114 A CB -0.413 18.594 19.000 0.010 0.000 1.051 114 A HN 0.486 nan 8.150 nan 0.000 0.521 115 K N -0.800 119.569 120.400 -0.053 0.000 3.020 115 K HA -0.212 4.107 4.320 -0.001 0.000 0.266 115 K C 0.261 176.853 176.600 -0.014 0.000 1.067 115 K CA 1.282 57.548 56.287 -0.034 0.000 0.780 115 K CB -1.256 31.217 32.500 -0.044 0.000 1.220 115 K HN 0.698 nan 8.250 nan 0.000 0.483 116 R N -0.879 119.619 120.500 -0.002 0.000 2.856 116 R HA 0.539 4.879 4.340 -0.001 0.000 0.258 116 R C 0.626 176.932 176.300 0.009 0.000 1.066 116 R CA -0.700 55.403 56.100 0.004 0.000 1.045 116 R CB 1.577 31.883 30.300 0.010 0.000 1.178 116 R HN -0.023 nan 8.270 nan 0.000 0.499 117 V N -0.020 119.898 119.914 0.007 0.000 3.485 117 V HA 0.069 4.189 4.120 -0.001 0.000 0.280 117 V C -0.396 175.700 176.094 0.004 0.000 1.495 117 V CA 0.682 62.986 62.300 0.006 0.000 1.018 117 V CB 1.548 33.372 31.823 0.002 0.000 0.818 117 V HN 0.770 nan 8.190 nan 0.000 0.436 118 T N 3.503 118.060 114.554 0.005 0.000 2.767 118 T HA 0.545 4.895 4.350 -0.001 0.000 0.284 118 T C -0.065 174.642 174.700 0.012 0.000 0.973 118 T CA -0.062 62.040 62.100 0.002 0.000 0.996 118 T CB 1.266 70.135 68.868 0.002 0.000 0.927 118 T HN 0.364 nan 8.240 nan 0.000 0.456 119 I N 1.146 121.723 120.570 0.012 0.000 2.581 119 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 119 I C -0.335 175.804 176.117 0.037 0.000 1.047 119 I CA -0.524 60.796 61.300 0.033 0.000 1.374 119 I CB 0.575 38.606 38.000 0.053 0.000 1.423 119 I HN 0.500 nan 8.210 nan 0.000 0.549 120 M N 4.952 124.580 119.600 0.047 0.000 2.550 120 M HA 0.396 4.875 4.480 -0.001 0.000 0.292 120 M C -2.000 174.330 176.300 0.049 0.000 1.221 120 M CA -1.431 53.894 55.300 0.041 0.000 0.873 120 M CB 2.462 35.081 32.600 0.031 0.000 1.727 120 M HN 0.298 nan 8.290 nan 0.000 0.459 121 P HA -0.247 nan 4.420 nan 0.000 0.216 121 P C 0.760 178.081 177.300 0.036 0.000 1.154 121 P CA 1.744 64.870 63.100 0.043 0.000 0.865 121 P CB -0.128 31.593 31.700 0.035 0.000 0.789 122 K N -0.770 119.649 120.400 0.031 0.000 2.103 122 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 122 K C 1.501 178.119 176.600 0.031 0.000 1.048 122 K CA 1.818 58.122 56.287 0.028 0.000 0.930 122 K CB -0.933 31.583 32.500 0.026 0.000 0.716 122 K HN 0.065 nan 8.250 nan 0.000 0.444 123 D N 1.829 122.251 120.400 0.037 0.000 2.095 123 D HA -0.176 4.463 4.640 -0.001 0.000 0.192 123 D C 2.146 178.463 176.300 0.028 0.000 0.990 123 D CA 1.737 55.760 54.000 0.039 0.000 0.836 123 D CB -0.437 40.393 40.800 0.049 0.000 0.979 123 D HN 0.249 nan 8.370 nan 0.000 0.447 124 I N 0.976 121.566 120.570 0.032 0.000 2.147 124 I HA -0.379 3.790 4.170 -0.001 0.000 0.245 124 I C 2.561 178.678 176.117 0.000 0.000 1.059 124 I CA 1.534 62.838 61.300 0.007 0.000 1.320 124 I CB -0.456 37.551 38.000 0.012 0.000 1.021 124 I HN 0.103 nan 8.210 nan 0.000 0.415 125 Q N -0.100 119.708 119.800 0.013 0.000 2.124 125 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 125 Q C 2.254 178.259 176.000 0.009 0.000 0.977 125 Q CA 1.377 57.188 55.803 0.012 0.000 0.850 125 Q CB -0.137 28.611 28.738 0.017 0.000 0.901 125 Q HN 0.435 nan 8.270 nan 0.000 0.429 126 L N 0.146 121.374 121.223 0.009 0.000 2.109 126 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 126 L C 2.076 178.942 176.870 -0.008 0.000 1.086 126 L CA 1.717 56.560 54.840 0.004 0.000 0.760 126 L CB -0.569 41.496 42.059 0.010 0.000 0.910 126 L HN 0.095 nan 8.230 nan 0.000 0.437 127 A N -0.155 122.657 122.820 -0.013 0.000 1.902 127 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 127 A C 2.415 179.986 177.584 -0.021 0.000 1.181 127 A CA 1.800 53.821 52.037 -0.027 0.000 0.623 127 A CB -0.510 18.465 19.000 -0.042 0.000 0.818 127 A HN 0.505 nan 8.150 nan 0.000 0.443 128 R N -1.114 119.379 120.500 -0.011 0.000 2.073 128 R HA -0.086 4.254 4.340 -0.001 0.000 0.229 128 R C 2.479 178.786 176.300 0.010 0.000 1.120 128 R CA 1.380 57.484 56.100 0.007 0.000 0.967 128 R CB -0.322 29.989 30.300 0.019 0.000 0.862 128 R HN 0.577 nan 8.270 nan 0.000 0.436 129 R N 1.375 121.878 120.500 0.006 0.000 2.083 129 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 129 R C 2.037 178.338 176.300 0.002 0.000 1.137 129 R CA 1.557 57.661 56.100 0.006 0.000 0.951 129 R CB -0.373 29.930 30.300 0.005 0.000 0.851 129 R HN 0.173 nan 8.270 nan 0.000 0.434 130 I N 0.242 120.809 120.570 -0.005 0.000 2.233 130 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 130 I C 2.337 178.450 176.117 -0.007 0.000 1.093 130 I CA 1.195 62.489 61.300 -0.011 0.000 1.380 130 I CB -0.240 37.745 38.000 -0.024 0.000 1.067 130 I HN 0.194 nan 8.210 nan 0.000 0.413 131 R N 0.940 121.438 120.500 -0.004 0.000 2.211 131 R HA -0.133 4.206 4.340 -0.001 0.000 0.240 131 R C 1.285 177.594 176.300 0.014 0.000 1.144 131 R CA 0.907 57.011 56.100 0.006 0.000 0.992 131 R CB -0.566 29.743 30.300 0.015 0.000 0.869 131 R HN 0.578 nan 8.270 nan 0.000 0.462 132 G N 1.591 110.398 108.800 0.012 0.000 2.225 132 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.264 132 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.264 132 G C -0.400 174.511 174.900 0.020 0.000 1.060 132 G CA 0.170 45.277 45.100 0.013 0.000 0.833 132 G HN 0.411 nan 8.290 nan 0.000 0.498 133 E N -0.907 119.310 120.200 0.028 0.000 2.314 133 E HA 0.759 5.109 4.350 -0.001 0.000 0.262 133 E C 0.718 177.333 176.600 0.025 0.000 1.093 133 E CA -0.440 55.981 56.400 0.035 0.000 0.908 133 E CB 0.864 30.602 29.700 0.064 0.000 1.091 133 E HN 0.374 nan 8.360 nan 0.000 0.425 134 R N 0.000 120.513 120.500 0.022 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 134 R CA 0.000 56.111 56.100 0.018 0.000 0.921 134 R CB 0.000 30.308 30.300 0.013 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535