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 2nzd_1_E 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 0.000 177.301 177.300 0.003 0.000 1.155 38 P CA 0.000 63.103 63.100 0.005 0.000 0.800 38 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 39 H N 2.940 121.953 119.070 -0.095 0.000 2.502 39 H HA 0.514 5.070 4.556 -0.000 0.000 0.327 39 H C -0.784 174.433 175.328 -0.186 0.000 1.099 39 H CA -0.177 55.777 56.048 -0.156 0.000 1.323 39 H CB 1.361 31.001 29.762 -0.203 0.000 1.450 39 H HN 0.277 nan 8.280 nan 0.000 0.502 40 R N 4.925 124.880 120.500 -0.910 0.000 2.502 40 R HA 0.147 4.487 4.340 -0.000 0.000 0.300 40 R C -1.104 174.764 176.300 -0.720 0.000 0.984 40 R CA -0.777 54.932 56.100 -0.651 0.000 0.882 40 R CB 1.518 31.652 30.300 -0.277 0.000 1.180 40 R HN 0.592 nan 8.270 nan 0.000 0.444 41 Y N 1.982 122.070 120.300 -0.353 0.000 2.346 41 Y HA 0.169 4.719 4.550 -0.000 0.000 0.330 41 Y C 1.122 176.966 175.900 -0.095 0.000 1.178 41 Y CA -0.135 57.876 58.100 -0.148 0.000 1.331 41 Y CB 0.772 39.220 38.460 -0.020 0.000 1.253 41 Y HN 0.228 nan 8.280 nan 0.000 0.529 42 R N 4.194 124.765 120.500 0.118 0.000 2.594 42 R HA 0.147 4.487 4.340 -0.000 0.000 0.272 42 R C -2.388 173.941 176.300 0.048 0.000 1.074 42 R CA -1.753 54.378 56.100 0.051 0.000 1.105 42 R CB -0.139 30.184 30.300 0.039 0.000 1.008 42 R HN 0.384 nan 8.270 nan 0.000 0.472 43 P HA -0.074 nan 4.420 nan 0.000 0.258 43 P C 0.467 177.774 177.300 0.011 0.000 1.187 43 P CA 0.881 63.991 63.100 0.017 0.000 0.767 43 P CB 0.601 32.307 31.700 0.009 0.000 0.770 44 G N 2.735 111.538 108.800 0.005 0.000 2.316 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.203 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.203 44 G C 1.074 175.964 174.900 -0.018 0.000 0.999 44 G CA 0.326 45.423 45.100 -0.005 0.000 0.649 44 G HN 0.429 nan 8.290 nan 0.000 0.489 45 T N 1.232 115.775 114.554 -0.017 0.000 2.770 45 T HA 0.052 4.401 4.350 -0.000 0.000 0.258 45 T C 2.494 177.122 174.700 -0.120 0.000 1.039 45 T CA 1.867 63.932 62.100 -0.058 0.000 1.143 45 T CB -0.245 68.602 68.868 -0.035 0.000 0.866 45 T HN 0.283 nan 8.240 nan 0.000 0.428 46 V N 2.130 121.974 119.914 -0.117 0.000 2.407 46 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 46 V C 2.914 178.964 176.094 -0.073 0.000 1.055 46 V CA 1.598 63.822 62.300 -0.128 0.000 1.049 46 V CB -1.341 30.449 31.823 -0.054 0.000 0.662 46 V HN 0.511 nan 8.190 nan 0.000 0.455 47 A N 0.165 122.960 122.820 -0.042 0.000 1.883 47 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 47 A C 2.219 179.785 177.584 -0.030 0.000 1.186 47 A CA 1.961 53.983 52.037 -0.025 0.000 0.624 47 A CB -0.571 18.417 19.000 -0.020 0.000 0.822 47 A HN 0.521 nan 8.150 nan 0.000 0.444 48 L N -1.318 119.878 121.223 -0.044 0.000 2.141 48 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 48 L C 2.773 179.605 176.870 -0.063 0.000 1.094 48 L CA 1.250 56.063 54.840 -0.045 0.000 0.763 48 L CB -0.472 41.561 42.059 -0.044 0.000 0.908 48 L HN 0.401 nan 8.230 nan 0.000 0.437 49 R N 0.509 120.954 120.500 -0.091 0.000 2.120 49 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 49 R C 1.999 178.226 176.300 -0.121 0.000 1.123 49 R CA 1.466 57.496 56.100 -0.117 0.000 0.975 49 R CB 0.020 30.225 30.300 -0.157 0.000 0.866 49 R HN 0.473 nan 8.270 nan 0.000 0.446 50 E N 0.057 120.208 120.200 -0.082 0.000 2.076 50 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 50 E C 2.071 178.666 176.600 -0.010 0.000 0.979 50 E CA 0.972 57.334 56.400 -0.065 0.000 0.807 50 E CB -0.029 29.725 29.700 0.089 0.000 0.761 50 E HN 0.327 nan 8.360 nan 0.000 0.454 51 I N 1.114 121.693 120.570 0.016 0.000 2.118 51 I HA -0.350 3.819 4.170 -0.000 0.000 0.241 51 I C 2.473 178.585 176.117 -0.009 0.000 1.070 51 I CA 1.440 62.756 61.300 0.027 0.000 1.327 51 I CB -0.339 37.663 38.000 0.003 0.000 1.034 51 I HN 0.058 nan 8.210 nan 0.000 0.405 52 R N 0.078 120.547 120.500 -0.051 0.000 2.096 52 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 52 R C 2.461 178.697 176.300 -0.107 0.000 1.127 52 R CA 1.217 57.278 56.100 -0.064 0.000 0.968 52 R CB -0.390 29.869 30.300 -0.068 0.000 0.861 52 R HN 0.371 nan 8.270 nan 0.000 0.440 53 R N 0.301 120.682 120.500 -0.198 0.000 2.062 53 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 53 R C 1.729 177.817 176.300 -0.353 0.000 1.136 53 R CA 1.589 57.490 56.100 -0.331 0.000 0.948 53 R CB -0.250 29.738 30.300 -0.520 0.000 0.845 53 R HN 0.265 nan 8.270 nan 0.000 0.430 54 Y N 0.426 120.708 120.300 -0.031 0.000 2.373 54 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 54 Y C 2.330 178.216 175.900 -0.022 0.000 1.129 54 Y CA 0.880 58.963 58.100 -0.028 0.000 1.226 54 Y CB 0.106 38.546 38.460 -0.035 0.000 1.000 54 Y HN 0.207 nan 8.280 nan 0.000 0.549 55 Q N 0.001 119.847 119.800 0.077 0.000 2.435 55 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 55 Q C 1.869 177.882 176.000 0.022 0.000 0.956 55 Q CA 0.711 56.543 55.803 0.047 0.000 0.917 55 Q CB 0.122 28.876 28.738 0.026 0.000 0.997 55 Q HN 0.397 nan 8.270 nan 0.000 0.497 56 K N 0.213 120.613 120.400 0.000 0.000 2.284 56 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 56 K C 0.415 177.015 176.600 0.000 0.000 1.048 56 K CA 0.341 56.621 56.287 -0.012 0.000 0.987 56 K CB 0.546 33.021 32.500 -0.041 0.000 0.800 56 K HN 0.072 nan 8.250 nan 0.000 0.486 57 S N -0.936 114.775 115.700 0.018 0.000 2.722 57 S HA 0.191 4.661 4.470 -0.000 0.000 0.292 57 S C 0.604 175.233 174.600 0.047 0.000 1.135 57 S CA -0.407 57.813 58.200 0.033 0.000 1.003 57 S CB 1.581 64.807 63.200 0.043 0.000 1.067 57 S HN 0.210 nan 8.310 nan 0.000 0.546 58 T N -3.104 111.472 114.554 0.037 0.000 3.043 58 T HA 0.246 4.596 4.350 -0.000 0.000 0.272 58 T C -0.157 174.557 174.700 0.023 0.000 0.990 58 T CA -0.369 61.748 62.100 0.028 0.000 0.897 58 T CB -0.502 68.376 68.868 0.016 0.000 1.111 58 T HN 0.704 nan 8.240 nan 0.000 0.529 59 E N 2.116 122.335 120.200 0.033 0.000 2.398 59 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 59 E C -0.222 176.381 176.600 0.005 0.000 1.046 59 E CA -0.662 55.750 56.400 0.020 0.000 0.908 59 E CB 0.244 29.962 29.700 0.030 0.000 0.963 59 E HN 0.349 nan 8.360 nan 0.000 0.431 60 L N 2.507 123.717 121.223 -0.021 0.000 2.485 60 L HA -0.029 4.311 4.340 -0.000 0.000 0.275 60 L C 0.865 177.703 176.870 -0.055 0.000 1.207 60 L CA 0.107 54.914 54.840 -0.056 0.000 0.855 60 L CB 0.158 42.166 42.059 -0.085 0.000 1.114 60 L HN 0.639 nan 8.230 nan 0.000 0.485 61 L N 3.838 125.012 121.223 -0.082 0.000 2.556 61 L HA 0.272 4.612 4.340 -0.000 0.000 0.226 61 L C 0.507 177.326 176.870 -0.085 0.000 1.089 61 L CA 0.089 54.866 54.840 -0.104 0.000 0.864 61 L CB 0.270 42.227 42.059 -0.171 0.000 1.067 61 L HN 0.489 nan 8.230 nan 0.000 0.477 62 I N 0.495 121.022 120.570 -0.073 0.000 2.428 62 I HA 0.205 4.375 4.170 -0.000 0.000 0.296 62 I C 0.272 176.380 176.117 -0.014 0.000 0.985 62 I CA -0.769 60.512 61.300 -0.032 0.000 1.260 62 I CB 1.082 39.066 38.000 -0.027 0.000 1.389 62 I HN 0.027 nan 8.210 nan 0.000 0.484 63 R N 5.153 125.666 120.500 0.021 0.000 2.537 63 R HA 0.087 4.427 4.340 -0.000 0.000 0.280 63 R C 0.934 177.272 176.300 0.062 0.000 1.058 63 R CA -0.115 56.004 56.100 0.031 0.000 1.057 63 R CB 0.553 30.872 30.300 0.032 0.000 0.973 63 R HN 0.612 nan 8.270 nan 0.000 0.438 64 K N 1.472 121.901 120.400 0.048 0.000 1.991 64 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 64 K C 1.954 178.615 176.600 0.101 0.000 1.049 64 K CA 1.222 57.552 56.287 0.072 0.000 0.932 64 K CB -0.192 32.334 32.500 0.043 0.000 0.717 64 K HN 0.238 nan 8.250 nan 0.000 0.441 65 L N 1.728 122.986 121.223 0.059 0.000 1.989 65 L HA -0.141 4.198 4.340 -0.000 0.000 0.211 65 L C -1.163 175.725 176.870 0.030 0.000 1.071 65 L CA 1.956 56.818 54.840 0.037 0.000 0.749 65 L CB -1.256 40.815 42.059 0.021 0.000 0.890 65 L HN 0.053 nan 8.230 nan 0.000 0.431 66 P HA -0.237 nan 4.420 nan 0.000 0.216 66 P C 1.746 179.059 177.300 0.023 0.000 1.153 66 P CA 1.627 64.744 63.100 0.028 0.000 0.858 66 P CB -0.288 31.442 31.700 0.048 0.000 0.789 67 F N 0.318 120.246 119.950 -0.036 0.000 2.186 67 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 67 F C 2.459 178.212 175.800 -0.079 0.000 1.090 67 F CA 1.488 59.461 58.000 -0.045 0.000 1.307 67 F CB -0.580 38.400 39.000 -0.034 0.000 1.019 67 F HN -0.119 nan 8.300 nan 0.000 0.489 68 Q N 0.028 119.788 119.800 -0.067 0.000 2.079 68 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 68 Q C 2.405 178.253 176.000 -0.254 0.000 0.974 68 Q CA 1.385 57.085 55.803 -0.172 0.000 0.840 68 Q CB -0.093 28.611 28.738 -0.056 0.000 0.898 68 Q HN 0.371 nan 8.270 nan 0.000 0.430 69 R N -0.073 120.324 120.500 -0.170 0.000 2.092 69 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 69 R C 2.360 178.544 176.300 -0.194 0.000 1.119 69 R CA 1.108 57.120 56.100 -0.148 0.000 0.970 69 R CB -0.354 29.893 30.300 -0.088 0.000 0.864 69 R HN 0.264 nan 8.270 nan 0.000 0.440 70 L N 0.803 121.875 121.223 -0.252 0.000 2.083 70 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 70 L C 2.007 178.675 176.870 -0.336 0.000 1.083 70 L CA 1.553 56.228 54.840 -0.274 0.000 0.752 70 L CB -0.335 41.540 42.059 -0.307 0.000 0.899 70 L HN -0.114 nan 8.230 nan 0.000 0.433 71 V N -0.002 119.613 119.914 -0.498 0.000 2.343 71 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 71 V C 2.749 178.635 176.094 -0.346 0.000 1.051 71 V CA 2.039 64.052 62.300 -0.479 0.000 1.036 71 V CB -0.641 30.790 31.823 -0.653 0.000 0.654 71 V HN 0.460 nan 8.190 nan 0.000 0.451 72 R N -0.289 120.009 120.500 -0.336 0.000 2.075 72 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 72 R C 2.395 178.658 176.300 -0.062 0.000 1.126 72 R CA 1.551 57.558 56.100 -0.155 0.000 0.963 72 R CB -0.332 29.895 30.300 -0.122 0.000 0.858 72 R HN 0.641 nan 8.270 nan 0.000 0.435 73 E N 1.236 121.377 120.200 -0.099 0.000 2.038 73 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 73 E C 1.955 178.507 176.600 -0.081 0.000 1.000 73 E CA 1.361 57.714 56.400 -0.079 0.000 0.803 73 E CB -0.057 29.588 29.700 -0.091 0.000 0.750 73 E HN 0.271 nan 8.360 nan 0.000 0.448 74 I N 1.001 121.514 120.570 -0.094 0.000 2.179 74 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 74 I C 2.674 178.778 176.117 -0.021 0.000 1.088 74 I CA 1.113 62.357 61.300 -0.094 0.000 1.357 74 I CB -0.388 37.577 38.000 -0.058 0.000 1.051 74 I HN 0.200 nan 8.210 nan 0.000 0.409 75 A N -0.061 122.829 122.820 0.117 0.000 1.883 75 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 75 A C 2.307 180.003 177.584 0.186 0.000 1.186 75 A CA 1.887 54.094 52.037 0.284 0.000 0.624 75 A CB -0.823 18.456 19.000 0.464 0.000 0.822 75 A HN 0.492 nan 8.150 nan 0.000 0.444 76 Q N -0.606 119.255 119.800 0.102 0.000 2.133 76 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 76 Q C 1.079 177.078 176.000 -0.002 0.000 0.991 76 Q CA 1.896 57.731 55.803 0.052 0.000 0.867 76 Q CB -0.213 28.537 28.738 0.020 0.000 0.911 76 Q HN 0.619 nan 8.270 nan 0.000 0.417 77 D N -0.909 119.434 120.400 -0.095 0.000 2.310 77 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 77 D C 1.155 177.307 176.300 -0.246 0.000 0.965 77 D CA 0.857 54.738 54.000 -0.197 0.000 0.879 77 D CB -0.091 40.528 40.800 -0.302 0.000 0.921 77 D HN 0.319 nan 8.370 nan 0.000 0.510 78 F N -0.158 119.798 119.950 0.010 0.000 2.374 78 F HA 0.147 4.674 4.527 0.000 0.000 0.291 78 F C 1.300 177.102 175.800 0.003 0.000 1.084 78 F CA 0.295 58.299 58.000 0.006 0.000 1.413 78 F CB 0.673 39.678 39.000 0.008 0.000 1.099 78 F HN -0.339 nan 8.300 nan 0.000 0.534 79 K N 0.853 121.363 120.400 0.185 0.000 2.589 79 K HA 0.168 4.488 4.320 -0.000 0.000 0.253 79 K C -0.824 175.818 176.600 0.070 0.000 0.974 79 K CA -0.160 56.190 56.287 0.106 0.000 0.835 79 K CB 1.539 34.092 32.500 0.089 0.000 1.272 79 K HN 0.053 nan 8.250 nan 0.000 0.444 80 T N -0.099 114.481 114.554 0.044 0.000 2.860 80 T HA 0.185 4.535 4.350 -0.000 0.000 0.299 80 T C 0.098 174.815 174.700 0.028 0.000 1.045 80 T CA -0.087 62.033 62.100 0.032 0.000 1.071 80 T CB 0.384 69.264 68.868 0.020 0.000 0.985 80 T HN 0.676 nan 8.240 nan 0.000 0.537 81 D N 0.112 120.529 120.400 0.028 0.000 2.723 81 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 81 D C -0.370 175.937 176.300 0.012 0.000 1.138 81 D CA 0.310 54.323 54.000 0.021 0.000 0.676 81 D CB -1.408 39.399 40.800 0.011 0.000 1.069 81 D HN 0.514 nan 8.370 nan 0.000 0.430 82 L N -0.289 120.948 121.223 0.023 0.000 2.375 82 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 82 L C 1.090 177.965 176.870 0.007 0.000 1.058 82 L CA -0.632 54.192 54.840 -0.026 0.000 0.803 82 L CB 1.169 43.186 42.059 -0.069 0.000 1.212 82 L HN -0.141 nan 8.230 nan 0.000 0.451 83 R N 0.469 120.921 120.500 -0.080 0.000 2.854 83 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 83 R C -1.678 174.539 176.300 -0.139 0.000 0.994 83 R CA -0.675 55.429 56.100 0.007 0.000 0.945 83 R CB 2.100 32.401 30.300 0.001 0.000 1.194 83 R HN 0.251 nan 8.270 nan 0.000 0.476 84 F N 0.923 120.881 119.950 0.013 0.000 2.493 84 F HA 0.283 4.810 4.527 -0.000 0.000 0.329 84 F C 0.288 176.099 175.800 0.020 0.000 1.126 84 F CA -0.692 57.319 58.000 0.018 0.000 0.937 84 F CB 2.070 41.083 39.000 0.021 0.000 1.146 84 F HN 0.197 nan 8.300 nan 0.000 0.442 85 Q N 1.405 121.297 119.800 0.154 0.000 2.286 85 Q HA 0.034 4.373 4.340 -0.000 0.000 0.290 85 Q C 1.259 177.357 176.000 0.162 0.000 1.049 85 Q CA 0.400 56.275 55.803 0.120 0.000 0.923 85 Q CB 0.936 29.720 28.738 0.076 0.000 1.183 85 Q HN 0.896 nan 8.270 nan 0.000 0.383 86 S N 0.433 116.202 115.700 0.116 0.000 2.442 86 S HA -0.190 4.279 4.470 -0.000 0.000 0.236 86 S C 1.792 176.449 174.600 0.096 0.000 1.007 86 S CA 1.333 59.594 58.200 0.101 0.000 0.965 86 S CB -0.144 63.098 63.200 0.069 0.000 0.773 86 S HN 0.694 nan 8.310 nan 0.000 0.504 87 S N 1.826 117.578 115.700 0.087 0.000 2.470 87 S HA 0.333 4.803 4.470 -0.000 0.000 0.225 87 S C 2.002 176.661 174.600 0.098 0.000 1.006 87 S CA 0.390 58.635 58.200 0.075 0.000 0.934 87 S CB -0.587 62.646 63.200 0.054 0.000 0.778 87 S HN 0.699 nan 8.310 nan 0.000 0.517 88 A N 1.928 124.831 122.820 0.138 0.000 1.883 88 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 88 A C 2.371 180.079 177.584 0.207 0.000 1.186 88 A CA 1.904 54.056 52.037 0.191 0.000 0.624 88 A CB -1.232 17.942 19.000 0.290 0.000 0.822 88 A HN 0.475 nan 8.150 nan 0.000 0.444 89 V N -0.096 119.934 119.914 0.193 0.000 2.427 89 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 89 V C 2.655 178.852 176.094 0.173 0.000 1.051 89 V CA 1.887 64.273 62.300 0.144 0.000 1.048 89 V CB -0.712 31.143 31.823 0.053 0.000 0.666 89 V HN 0.484 nan 8.190 nan 0.000 0.456 90 M N 0.099 119.763 119.600 0.107 0.000 2.132 90 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 90 M C 2.462 178.784 176.300 0.037 0.000 1.065 90 M CA 2.095 57.425 55.300 0.049 0.000 1.122 90 M CB -1.601 31.020 32.600 0.036 0.000 1.365 90 M HN 0.386 nan 8.290 nan 0.000 0.411 91 A N 0.420 123.279 122.820 0.066 0.000 1.908 91 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 91 A C 2.349 179.974 177.584 0.067 0.000 1.181 91 A CA 1.471 53.543 52.037 0.057 0.000 0.627 91 A CB -1.008 18.032 19.000 0.067 0.000 0.818 91 A HN 0.466 nan 8.150 nan 0.000 0.445 92 L N -1.158 120.140 121.223 0.125 0.000 2.046 92 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 92 L C 2.885 179.835 176.870 0.133 0.000 1.077 92 L CA 1.780 56.731 54.840 0.184 0.000 0.747 92 L CB -0.441 41.791 42.059 0.288 0.000 0.896 92 L HN 0.542 nan 8.230 nan 0.000 0.432 93 Q N -0.287 119.489 119.800 -0.040 0.000 2.079 93 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 93 Q C 2.131 177.967 176.000 -0.274 0.000 0.974 93 Q CA 1.252 56.720 55.803 -0.558 0.000 0.840 93 Q CB 0.170 28.445 28.738 -0.771 0.000 0.898 93 Q HN 0.427 nan 8.270 nan 0.000 0.430 94 E N -0.126 120.002 120.200 -0.120 0.000 2.110 94 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 94 E C 1.778 178.364 176.600 -0.023 0.000 0.988 94 E CA 1.039 57.401 56.400 -0.063 0.000 0.804 94 E CB -0.072 29.612 29.700 -0.027 0.000 0.745 94 E HN 0.419 nan 8.360 nan 0.000 0.458 95 A N 1.032 123.855 122.820 0.003 0.000 1.897 95 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 95 A C 2.482 180.108 177.584 0.069 0.000 1.181 95 A CA 1.369 53.429 52.037 0.038 0.000 0.620 95 A CB -0.330 18.694 19.000 0.041 0.000 0.821 95 A HN 0.135 nan 8.150 nan 0.000 0.443 96 S N 0.083 115.818 115.700 0.059 0.000 2.356 96 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 96 S C 1.836 176.504 174.600 0.113 0.000 1.032 96 S CA 1.594 59.862 58.200 0.113 0.000 1.005 96 S CB -0.338 62.949 63.200 0.145 0.000 0.867 96 S HN 0.693 nan 8.310 nan 0.000 0.449 97 E N 1.228 121.431 120.200 0.006 0.000 2.106 97 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 97 E C 2.362 178.986 176.600 0.039 0.000 0.984 97 E CA 0.877 57.280 56.400 0.005 0.000 0.806 97 E CB -0.242 29.419 29.700 -0.064 0.000 0.750 97 E HN 0.507 nan 8.360 nan 0.000 0.458 98 A N 1.006 123.853 122.820 0.044 0.000 1.933 98 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 98 A C 2.035 179.663 177.584 0.074 0.000 1.175 98 A CA 1.314 53.382 52.037 0.051 0.000 0.628 98 A CB -0.725 18.304 19.000 0.049 0.000 0.814 98 A HN 0.418 nan 8.150 nan 0.000 0.444 99 Y N 0.452 120.746 120.300 -0.010 0.000 2.181 99 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 99 Y C 1.891 177.764 175.900 -0.046 0.000 1.146 99 Y CA 1.871 59.958 58.100 -0.021 0.000 1.164 99 Y CB -0.234 38.216 38.460 -0.017 0.000 0.982 99 Y HN 0.207 nan 8.280 nan 0.000 0.515 100 L N -1.165 119.999 121.223 -0.098 0.000 2.044 100 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 100 L C 2.397 179.187 176.870 -0.134 0.000 1.075 100 L CA 1.020 55.715 54.840 -0.243 0.000 0.747 100 L CB -0.830 41.219 42.059 -0.016 0.000 0.903 100 L HN 0.097 nan 8.230 nan 0.000 0.435 101 V N 0.519 120.469 119.914 0.061 0.000 2.282 101 V HA -0.368 3.751 4.120 -0.000 0.000 0.249 101 V C 2.785 178.897 176.094 0.029 0.000 1.057 101 V CA 2.082 64.454 62.300 0.119 0.000 1.032 101 V CB -1.043 30.820 31.823 0.068 0.000 0.645 101 V HN 0.515 nan 8.190 nan 0.000 0.447 102 A N -0.473 122.307 122.820 -0.066 0.000 1.930 102 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 102 A C 2.155 179.640 177.584 -0.165 0.000 1.175 102 A CA 1.993 53.975 52.037 -0.092 0.000 0.627 102 A CB -0.520 18.425 19.000 -0.092 0.000 0.815 102 A HN 0.473 nan 8.150 nan 0.000 0.443 103 L N -1.334 119.678 121.223 -0.352 0.000 2.056 103 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 103 L C 2.191 178.899 176.870 -0.269 0.000 1.078 103 L CA 1.784 56.369 54.840 -0.425 0.000 0.749 103 L CB -0.663 40.959 42.059 -0.728 0.000 0.901 103 L HN 0.403 nan 8.230 nan 0.000 0.433 104 F N 0.181 120.050 119.950 -0.135 0.000 2.161 104 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 104 F C 2.382 178.146 175.800 -0.061 0.000 1.089 104 F CA 1.457 59.408 58.000 -0.081 0.000 1.282 104 F CB -0.232 38.728 39.000 -0.066 0.000 1.010 104 F HN 0.190 nan 8.300 nan 0.000 0.485 105 E N 0.258 120.526 120.200 0.113 0.000 2.038 105 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 105 E C 1.732 178.347 176.600 0.025 0.000 1.000 105 E CA 1.597 58.029 56.400 0.054 0.000 0.803 105 E CB -0.212 29.502 29.700 0.024 0.000 0.750 105 E HN 0.332 nan 8.360 nan 0.000 0.448 106 D N -0.106 120.287 120.400 -0.013 0.000 2.123 106 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 106 D C 1.970 178.263 176.300 -0.011 0.000 0.992 106 D CA 1.342 55.326 54.000 -0.028 0.000 0.833 106 D CB -0.519 40.243 40.800 -0.063 0.000 0.954 106 D HN 0.095 nan 8.370 nan 0.000 0.455 107 T N 0.549 115.104 114.554 0.001 0.000 2.746 107 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 107 T C 1.717 176.454 174.700 0.061 0.000 1.039 107 T CA 1.175 63.295 62.100 0.033 0.000 1.142 107 T CB -0.295 68.615 68.868 0.069 0.000 0.866 107 T HN 0.059 nan 8.240 nan 0.000 0.444 108 N N 1.163 119.909 118.700 0.077 0.000 2.104 108 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 108 N C 1.750 177.288 175.510 0.045 0.000 1.024 108 N CA 1.155 54.241 53.050 0.060 0.000 0.853 108 N CB -0.533 37.986 38.487 0.053 0.000 1.008 108 N HN 0.355 nan 8.380 nan 0.000 0.424 109 L N -0.390 120.854 121.223 0.034 0.000 2.083 109 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 109 L C 2.450 179.346 176.870 0.045 0.000 1.083 109 L CA 0.877 55.736 54.840 0.031 0.000 0.752 109 L CB -0.456 41.608 42.059 0.008 0.000 0.899 109 L HN 0.292 nan 8.230 nan 0.000 0.433 110 C N -0.370 118.948 119.300 0.030 0.000 2.429 110 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 110 C C 3.144 178.188 174.990 0.089 0.000 1.262 110 C CA 0.572 59.617 59.018 0.044 0.000 1.733 110 C CB -1.109 26.641 27.740 0.017 0.000 2.010 110 C HN 0.615 nan 8.230 nan 0.000 0.483 111 A N 0.701 123.561 122.820 0.068 0.000 1.883 111 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 111 A C 1.999 179.623 177.584 0.065 0.000 1.186 111 A CA 1.749 53.824 52.037 0.062 0.000 0.624 111 A CB -0.638 18.391 19.000 0.049 0.000 0.822 111 A HN 0.584 nan 8.150 nan 0.000 0.444 112 I N -1.371 119.240 120.570 0.068 0.000 2.286 112 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 112 I C 2.424 178.588 176.117 0.078 0.000 1.115 112 I CA 1.746 63.082 61.300 0.059 0.000 1.392 112 I CB -0.388 37.644 38.000 0.052 0.000 1.065 112 I HN 0.553 nan 8.210 nan 0.000 0.418 113 H N 0.953 120.027 119.070 0.007 0.000 2.421 113 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 113 H C 2.035 177.366 175.328 0.006 0.000 1.087 113 H CA 1.489 57.541 56.048 0.006 0.000 1.330 113 H CB 0.113 29.878 29.762 0.005 0.000 1.388 113 H HN 0.305 nan 8.280 nan 0.000 0.526 114 A N -0.030 122.823 122.820 0.056 0.000 2.238 114 A HA 0.104 4.424 4.320 -0.000 0.000 0.208 114 A C 0.826 178.395 177.584 -0.024 0.000 1.177 114 A CA 0.573 52.610 52.037 0.000 0.000 0.804 114 A CB -0.227 18.798 19.000 0.043 0.000 0.823 114 A HN 0.562 nan 8.150 nan 0.000 0.482 115 K N -1.544 118.840 120.400 -0.025 0.000 3.339 115 K HA -0.167 4.153 4.320 -0.000 0.000 0.299 115 K C 0.008 176.605 176.600 -0.005 0.000 1.270 115 K CA 0.995 57.268 56.287 -0.022 0.000 0.875 115 K CB -1.237 31.241 32.500 -0.038 0.000 1.298 115 K HN 0.652 nan 8.250 nan 0.000 0.485 116 R N -0.380 120.124 120.500 0.008 0.000 2.810 116 R HA 0.492 4.832 4.340 -0.000 0.000 0.245 116 R C 1.234 177.543 176.300 0.014 0.000 1.168 116 R CA -0.079 56.027 56.100 0.011 0.000 1.096 116 R CB 1.086 31.396 30.300 0.016 0.000 1.259 116 R HN 0.061 nan 8.270 nan 0.000 0.518 117 V N -3.638 116.283 119.914 0.012 0.000 3.398 117 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 117 V C -0.016 176.084 176.094 0.010 0.000 1.496 117 V CA -0.124 62.182 62.300 0.011 0.000 1.044 117 V CB 1.078 32.904 31.823 0.006 0.000 0.880 117 V HN 0.549 nan 8.190 nan 0.000 0.443 118 T N 4.793 119.355 114.554 0.013 0.000 2.744 118 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 118 T C 0.062 174.777 174.700 0.025 0.000 0.957 118 T CA -0.065 62.043 62.100 0.013 0.000 1.002 118 T CB 1.339 70.214 68.868 0.012 0.000 0.919 118 T HN 0.572 nan 8.240 nan 0.000 0.468 119 I N 1.607 122.196 120.570 0.031 0.000 2.529 119 I HA 0.550 4.720 4.170 -0.000 0.000 0.284 119 I C -0.179 175.972 176.117 0.056 0.000 1.082 119 I CA -0.368 60.965 61.300 0.055 0.000 1.406 119 I CB 0.405 38.460 38.000 0.091 0.000 1.405 119 I HN 0.462 nan 8.210 nan 0.000 0.548 120 M N 5.289 124.922 119.600 0.055 0.000 2.690 120 M HA 0.419 4.899 4.480 -0.000 0.000 0.302 120 M C -1.961 174.368 176.300 0.049 0.000 1.234 120 M CA -1.596 53.733 55.300 0.048 0.000 0.853 120 M CB 1.921 34.542 32.600 0.035 0.000 1.748 120 M HN 0.259 nan 8.290 nan 0.000 0.469 121 P HA -0.204 nan 4.420 nan 0.000 0.216 121 P C 0.886 178.200 177.300 0.024 0.000 1.150 121 P CA 1.456 64.575 63.100 0.032 0.000 0.843 121 P CB -0.166 31.551 31.700 0.028 0.000 0.787 122 K N -0.496 119.918 120.400 0.024 0.000 2.147 122 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 122 K C 1.179 177.791 176.600 0.021 0.000 1.049 122 K CA 1.643 57.943 56.287 0.021 0.000 0.936 122 K CB -0.876 31.637 32.500 0.023 0.000 0.722 122 K HN 0.106 nan 8.250 nan 0.000 0.446 123 D N 1.807 122.223 120.400 0.027 0.000 2.084 123 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 123 D C 2.231 178.535 176.300 0.008 0.000 0.985 123 D CA 1.272 55.287 54.000 0.026 0.000 0.826 123 D CB -0.252 40.573 40.800 0.041 0.000 0.978 123 D HN 0.292 nan 8.370 nan 0.000 0.456 124 I N 0.958 121.531 120.570 0.004 0.000 2.163 124 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 124 I C 2.540 178.641 176.117 -0.027 0.000 1.085 124 I CA 1.211 62.492 61.300 -0.031 0.000 1.347 124 I CB -0.388 37.587 38.000 -0.042 0.000 1.044 124 I HN -0.034 nan 8.210 nan 0.000 0.408 125 Q N 0.421 120.216 119.800 -0.008 0.000 2.077 125 Q HA -0.261 4.078 4.340 -0.000 0.000 0.206 125 Q C 2.279 178.276 176.000 -0.005 0.000 0.989 125 Q CA 1.826 57.627 55.803 -0.003 0.000 0.853 125 Q CB -0.350 28.391 28.738 0.005 0.000 0.907 125 Q HN 0.385 nan 8.270 nan 0.000 0.418 126 L N 0.387 121.608 121.223 -0.004 0.000 2.046 126 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 126 L C 2.107 178.965 176.870 -0.020 0.000 1.077 126 L CA 2.119 56.954 54.840 -0.008 0.000 0.747 126 L CB -0.764 41.293 42.059 -0.004 0.000 0.896 126 L HN 0.173 nan 8.230 nan 0.000 0.432 127 A N -0.508 122.296 122.820 -0.027 0.000 1.933 127 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 127 A C 2.399 179.962 177.584 -0.034 0.000 1.175 127 A CA 1.615 53.628 52.037 -0.040 0.000 0.628 127 A CB -0.515 18.451 19.000 -0.056 0.000 0.814 127 A HN 0.506 nan 8.150 nan 0.000 0.444 128 R N -1.100 119.385 120.500 -0.025 0.000 2.090 128 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 128 R C 2.437 178.739 176.300 0.004 0.000 1.110 128 R CA 1.270 57.367 56.100 -0.003 0.000 0.973 128 R CB -0.298 30.007 30.300 0.008 0.000 0.869 128 R HN 0.579 nan 8.270 nan 0.000 0.440 129 R N 1.256 121.755 120.500 -0.002 0.000 2.070 129 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 129 R C 2.239 178.537 176.300 -0.004 0.000 1.137 129 R CA 1.385 57.485 56.100 -0.000 0.000 0.945 129 R CB -0.297 30.002 30.300 -0.002 0.000 0.845 129 R HN 0.109 nan 8.270 nan 0.000 0.430 130 I N 0.331 120.894 120.570 -0.012 0.000 2.264 130 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 130 I C 2.226 178.337 176.117 -0.010 0.000 1.111 130 I CA 1.381 62.671 61.300 -0.016 0.000 1.382 130 I CB -0.220 37.762 38.000 -0.030 0.000 1.060 130 I HN 0.191 nan 8.210 nan 0.000 0.418 131 R N 0.705 121.201 120.500 -0.006 0.000 2.316 131 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 131 R C 1.410 177.718 176.300 0.013 0.000 1.029 131 R CA 0.709 56.812 56.100 0.005 0.000 1.018 131 R CB -0.123 30.184 30.300 0.013 0.000 0.888 131 R HN 0.540 nan 8.270 nan 0.000 0.471 132 G N 0.985 109.790 108.800 0.010 0.000 2.143 132 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 132 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 132 G C 0.400 175.310 174.900 0.016 0.000 0.991 132 G CA 0.432 45.539 45.100 0.011 0.000 0.689 132 G HN 0.462 nan 8.290 nan 0.000 0.522 133 E N -0.538 119.677 120.200 0.026 0.000 2.427 133 E HA 0.065 4.414 4.350 -0.000 0.000 0.196 133 E C 1.470 178.083 176.600 0.022 0.000 1.028 133 E CA 0.983 57.402 56.400 0.031 0.000 0.864 133 E CB 0.164 29.900 29.700 0.061 0.000 0.813 133 E HN 0.842 nan 8.360 nan 0.000 0.514 134 R N 0.000 120.510 120.500 0.016 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 134 R CA 0.000 56.107 56.100 0.012 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