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 2wtl_1_C DATA FIRST_RESID 2 DATA SEQUENCE QGDPDVLRLL NEQLTSELTA INQYFLHSKX QDNWGFTELA AHTRAESFDE DATA SEQUENCE XRHAEEITDR ILLLDGLPNY QRIGSLRIGQ TLREQFEADL AIEYDVLNRL DATA SEQUENCE KPGIVXCREK QDTTSAVLLE KIVADEEEHI DYLETQLELX DKLGEELYSA DATA SEQUENCE QCVSRPPTSA W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.002 176.000 0.003 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 3 G N 1.337 110.140 108.800 0.004 0.000 2.367 3 G HA2 0.280 4.240 3.960 -0.000 0.000 0.314 3 G HA3 0.280 4.240 3.960 -0.000 0.000 0.314 3 G C -0.915 173.986 174.900 0.003 0.000 1.130 3 G CA -0.133 44.969 45.100 0.003 0.000 0.864 3 G HN 0.246 nan 8.290 nan 0.000 0.486 4 D N 2.254 122.656 120.400 0.002 0.000 2.458 4 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 4 D C -1.232 175.069 176.300 0.001 0.000 1.146 4 D CA -1.174 52.827 54.000 0.001 0.000 0.877 4 D CB 1.897 42.698 40.800 0.001 0.000 1.176 4 D HN -0.016 nan 8.370 nan 0.000 0.461 5 P HA -0.104 nan 4.420 nan 0.000 0.218 5 P C 0.687 177.987 177.300 -0.000 0.000 1.148 5 P CA 0.809 63.910 63.100 0.001 0.000 0.822 5 P CB 0.355 32.056 31.700 0.001 0.000 0.784 6 D N -0.986 119.414 120.400 -0.000 0.000 2.123 6 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 6 D C 2.063 178.362 176.300 -0.002 0.000 0.976 6 D CA 0.909 54.909 54.000 -0.001 0.000 0.831 6 D CB -0.631 40.169 40.800 -0.001 0.000 0.974 6 D HN -0.038 nan 8.370 nan 0.000 0.469 7 V N 1.435 121.348 119.914 -0.002 0.000 2.332 7 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 7 V C 2.663 178.754 176.094 -0.004 0.000 1.055 7 V CA 1.118 63.416 62.300 -0.003 0.000 1.038 7 V CB -0.416 31.406 31.823 -0.002 0.000 0.651 7 V HN 0.209 nan 8.190 nan 0.000 0.450 8 L N -0.471 120.751 121.223 -0.002 0.000 2.093 8 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 8 L C 2.725 179.592 176.870 -0.004 0.000 1.085 8 L CA 1.659 56.498 54.840 -0.001 0.000 0.755 8 L CB -0.504 41.557 42.059 0.002 0.000 0.904 8 L HN 0.288 nan 8.230 nan 0.000 0.435 9 R N 0.169 120.666 120.500 -0.005 0.000 2.115 9 R HA -0.177 4.163 4.340 -0.000 0.000 0.226 9 R C 2.291 178.585 176.300 -0.011 0.000 1.100 9 R CA 1.021 57.117 56.100 -0.007 0.000 0.980 9 R CB -0.086 30.211 30.300 -0.005 0.000 0.875 9 R HN 0.202 nan 8.270 nan 0.000 0.445 10 L N 1.046 122.264 121.223 -0.010 0.000 2.027 10 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 10 L C 1.961 178.821 176.870 -0.018 0.000 1.074 10 L CA 1.622 56.455 54.840 -0.012 0.000 0.745 10 L CB -0.369 41.684 42.059 -0.010 0.000 0.898 10 L HN 0.203 nan 8.230 nan 0.000 0.433 11 L N -0.345 120.868 121.223 -0.017 0.000 2.046 11 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 11 L C 2.303 179.154 176.870 -0.031 0.000 1.077 11 L CA 1.255 56.082 54.840 -0.021 0.000 0.747 11 L CB -0.805 41.247 42.059 -0.013 0.000 0.896 11 L HN 0.395 nan 8.230 nan 0.000 0.432 12 N N -0.107 118.577 118.700 -0.028 0.000 2.309 12 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 12 N C 1.724 177.205 175.510 -0.049 0.000 1.018 12 N CA 0.973 53.999 53.050 -0.039 0.000 0.876 12 N CB 0.060 38.532 38.487 -0.025 0.000 0.972 12 N HN 0.431 nan 8.380 nan 0.000 0.434 13 E N 0.305 120.483 120.200 -0.036 0.000 2.072 13 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 13 E C 1.742 178.316 176.600 -0.043 0.000 0.985 13 E CA 0.783 57.162 56.400 -0.035 0.000 0.801 13 E CB 0.045 29.732 29.700 -0.022 0.000 0.750 13 E HN 0.169 nan 8.360 nan 0.000 0.452 14 Q N 0.991 120.766 119.800 -0.042 0.000 2.119 14 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 14 Q C 2.043 178.004 176.000 -0.066 0.000 0.972 14 Q CA 0.950 56.725 55.803 -0.046 0.000 0.847 14 Q CB -0.294 28.417 28.738 -0.044 0.000 0.903 14 Q HN 0.222 nan 8.270 nan 0.000 0.433 15 L N -0.077 121.097 121.223 -0.082 0.000 2.042 15 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 15 L C 1.967 178.740 176.870 -0.161 0.000 1.076 15 L CA 2.431 57.192 54.840 -0.131 0.000 0.749 15 L CB -1.177 40.785 42.059 -0.162 0.000 0.893 15 L HN 0.229 nan 8.230 nan 0.000 0.432 16 T N -1.410 113.065 114.554 -0.131 0.000 2.746 16 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 16 T C 2.087 176.723 174.700 -0.105 0.000 1.039 16 T CA 1.585 63.612 62.100 -0.122 0.000 1.142 16 T CB -0.363 68.456 68.868 -0.083 0.000 0.866 16 T HN 0.473 nan 8.240 nan 0.000 0.444 17 S N 0.290 115.940 115.700 -0.083 0.000 2.383 17 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 17 S C 2.051 176.594 174.600 -0.095 0.000 1.026 17 S CA 0.912 59.069 58.200 -0.072 0.000 0.981 17 S CB -0.234 62.940 63.200 -0.043 0.000 0.818 17 S HN 0.374 nan 8.310 nan 0.000 0.472 18 E N 1.317 121.460 120.200 -0.094 0.000 2.047 18 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 18 E C 2.166 178.681 176.600 -0.142 0.000 0.987 18 E CA 0.942 57.286 56.400 -0.094 0.000 0.799 18 E CB -0.580 29.085 29.700 -0.059 0.000 0.752 18 E HN 0.527 nan 8.360 nan 0.000 0.449 19 L N 0.848 121.976 121.223 -0.158 0.000 2.083 19 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 19 L C 2.530 179.305 176.870 -0.158 0.000 1.083 19 L CA 1.359 56.102 54.840 -0.161 0.000 0.752 19 L CB -0.805 41.148 42.059 -0.178 0.000 0.899 19 L HN 0.111 nan 8.230 nan 0.000 0.433 20 T N 0.075 114.537 114.554 -0.152 0.000 2.708 20 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 20 T C 2.076 176.630 174.700 -0.242 0.000 1.037 20 T CA 1.394 63.401 62.100 -0.154 0.000 1.146 20 T CB -0.264 68.534 68.868 -0.117 0.000 0.865 20 T HN 0.448 nan 8.240 nan 0.000 0.435 21 A N 1.179 123.804 122.820 -0.325 0.000 1.902 21 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 21 A C 2.295 179.439 177.584 -0.733 0.000 1.181 21 A CA 1.281 52.909 52.037 -0.682 0.000 0.623 21 A CB -0.834 17.792 19.000 -0.623 0.000 0.818 21 A HN 0.536 nan 8.150 nan 0.000 0.443 22 I N -0.065 120.282 120.570 -0.373 0.000 2.127 22 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 22 I C 2.242 178.269 176.117 -0.150 0.000 1.075 22 I CA 1.567 62.731 61.300 -0.227 0.000 1.334 22 I CB -0.625 37.267 38.000 -0.180 0.000 1.040 22 I HN 0.279 nan 8.210 nan 0.000 0.405 23 N N 0.616 119.224 118.700 -0.154 0.000 2.069 23 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 23 N C 1.783 177.246 175.510 -0.079 0.000 1.031 23 N CA 1.298 54.295 53.050 -0.088 0.000 0.852 23 N CB -0.454 37.976 38.487 -0.095 0.000 1.018 23 N HN 0.425 nan 8.380 nan 0.000 0.423 24 Q N -0.682 119.015 119.800 -0.172 0.000 2.030 24 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 24 Q C 1.419 177.352 176.000 -0.111 0.000 0.986 24 Q CA 1.362 57.031 55.803 -0.223 0.000 0.843 24 Q CB -0.127 28.485 28.738 -0.211 0.000 0.904 24 Q HN 0.364 nan 8.270 nan 0.000 0.420 25 Y N -0.476 119.786 120.300 -0.062 0.000 2.181 25 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 25 Y C 2.055 177.969 175.900 0.023 0.000 1.146 25 Y CA 0.761 58.882 58.100 0.035 0.000 1.164 25 Y CB -1.158 37.335 38.460 0.056 0.000 0.982 25 Y HN 0.244 nan 8.280 nan 0.000 0.515 26 F N 0.094 120.059 119.950 0.025 0.000 2.102 26 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 26 F C 2.297 178.067 175.800 -0.051 0.000 1.105 26 F CA 1.110 59.073 58.000 -0.061 0.000 1.239 26 F CB -0.631 38.278 39.000 -0.152 0.000 0.991 26 F HN 0.027 nan 8.300 nan 0.000 0.474 27 L N 0.195 121.429 121.223 0.017 0.000 2.042 27 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 27 L C 2.329 179.128 176.870 -0.118 0.000 1.076 27 L CA 2.131 56.919 54.840 -0.087 0.000 0.749 27 L CB -1.239 40.783 42.059 -0.062 0.000 0.893 27 L HN 0.277 nan 8.230 nan 0.000 0.432 28 H N -1.459 117.560 119.070 -0.086 0.000 2.387 28 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 28 H C 2.429 177.644 175.328 -0.189 0.000 1.090 28 H CA 1.211 57.188 56.048 -0.119 0.000 1.332 28 H CB 0.077 29.835 29.762 -0.006 0.000 1.386 28 H HN 0.591 nan 8.280 nan 0.000 0.516 29 S N 0.705 116.365 115.700 -0.067 0.000 2.383 29 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 29 S C 1.171 175.612 174.600 -0.265 0.000 1.026 29 S CA 0.405 58.515 58.200 -0.150 0.000 0.981 29 S CB 0.113 63.199 63.200 -0.190 0.000 0.818 29 S HN 0.074 nan 8.310 nan 0.000 0.472 33 D N 1.385 121.748 120.400 -0.061 0.000 2.097 33 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 33 D C 1.434 177.699 176.300 -0.059 0.000 0.989 33 D CA 1.621 55.587 54.000 -0.057 0.000 0.827 33 D CB -0.035 40.682 40.800 -0.137 0.000 0.966 33 D HN 0.146 nan 8.370 nan 0.000 0.456 34 N N -0.703 117.923 118.700 -0.124 0.000 2.396 34 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 34 N C 1.286 176.829 175.510 0.054 0.000 1.028 34 N CA 0.700 53.715 53.050 -0.059 0.000 0.893 34 N CB -0.167 38.250 38.487 -0.117 0.000 0.967 34 N HN 0.187 nan 8.380 nan 0.000 0.440 35 W N -0.243 121.035 121.300 -0.035 0.000 2.905 35 W HA 0.381 5.041 4.660 -0.000 0.000 0.251 35 W C 1.514 177.798 176.519 -0.392 0.000 1.305 35 W CA 1.005 58.269 57.345 -0.136 0.000 1.465 35 W CB -0.677 28.781 29.460 -0.003 0.000 1.122 35 W HN 0.287 nan 8.180 nan 0.000 0.659 36 G N -1.139 107.600 108.800 -0.101 0.000 2.201 36 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.212 36 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.212 36 G C 0.017 174.777 174.900 -0.233 0.000 0.994 36 G CA -0.450 44.519 45.100 -0.218 0.000 0.644 36 G HN 0.037 nan 8.290 nan 0.000 0.508 37 F N 3.212 123.247 119.950 0.142 0.000 2.661 37 F HA 0.365 4.892 4.527 0.000 0.000 0.356 37 F C 2.069 177.911 175.800 0.071 0.000 1.244 37 F CA 0.525 58.590 58.000 0.109 0.000 1.290 37 F CB 0.019 39.112 39.000 0.156 0.000 1.677 37 F HN 0.161 nan 8.300 nan 0.000 0.649 38 T N -3.303 111.343 114.554 0.152 0.000 2.942 38 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 38 T C 1.694 176.451 174.700 0.094 0.000 1.062 38 T CA 0.796 62.949 62.100 0.088 0.000 1.139 38 T CB 0.063 68.954 68.868 0.039 0.000 0.883 38 T HN 0.211 nan 8.240 nan 0.000 0.468 39 E N 1.411 121.677 120.200 0.109 0.000 2.047 39 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 39 E C 2.185 178.861 176.600 0.126 0.000 0.987 39 E CA 0.693 57.151 56.400 0.096 0.000 0.799 39 E CB -0.729 29.015 29.700 0.074 0.000 0.752 39 E HN 0.422 nan 8.360 nan 0.000 0.449 40 L N 1.205 122.520 121.223 0.154 0.000 2.046 40 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 40 L C 2.184 179.171 176.870 0.196 0.000 1.077 40 L CA 2.068 57.019 54.840 0.185 0.000 0.747 40 L CB -0.881 41.295 42.059 0.195 0.000 0.896 40 L HN 0.055 nan 8.230 nan 0.000 0.432 41 A N -0.359 122.554 122.820 0.154 0.000 1.940 41 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 41 A C 2.476 180.110 177.584 0.083 0.000 1.176 41 A CA 1.888 53.981 52.037 0.094 0.000 0.631 41 A CB -1.182 17.842 19.000 0.040 0.000 0.814 41 A HN 0.607 nan 8.150 nan 0.000 0.446 42 A N -1.430 121.445 122.820 0.092 0.000 1.933 42 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 42 A C 2.156 179.798 177.584 0.097 0.000 1.175 42 A CA 1.784 53.868 52.037 0.079 0.000 0.628 42 A CB -0.897 18.141 19.000 0.064 0.000 0.814 42 A HN 0.730 nan 8.150 nan 0.000 0.444 43 H N -0.035 119.063 119.070 0.047 0.000 2.326 43 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 43 H C 2.027 177.364 175.328 0.016 0.000 1.081 43 H CA 2.049 58.109 56.048 0.020 0.000 1.334 43 H CB -0.163 29.622 29.762 0.039 0.000 1.385 43 H HN 0.452 nan 8.280 nan 0.000 0.504 44 T N 0.841 115.531 114.554 0.227 0.000 2.788 44 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 44 T C 2.109 176.857 174.700 0.081 0.000 1.044 44 T CA 1.166 63.358 62.100 0.154 0.000 1.139 44 T CB -0.038 68.925 68.868 0.159 0.000 0.867 44 T HN 0.340 nan 8.240 nan 0.000 0.454 45 R N 1.083 121.633 120.500 0.085 0.000 2.081 45 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 45 R C 2.614 179.067 176.300 0.255 0.000 1.131 45 R CA 1.410 57.594 56.100 0.140 0.000 0.960 45 R CB -0.461 29.935 30.300 0.160 0.000 0.856 45 R HN 0.374 nan 8.270 nan 0.000 0.436 46 A N 1.088 123.993 122.820 0.142 0.000 1.933 46 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 46 A C 1.901 179.505 177.584 0.033 0.000 1.175 46 A CA 1.419 53.514 52.037 0.097 0.000 0.628 46 A CB -0.365 18.568 19.000 -0.111 0.000 0.814 46 A HN 0.352 nan 8.150 nan 0.000 0.444 47 E N 0.388 120.547 120.200 -0.068 0.000 2.077 47 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 47 E C 2.489 179.104 176.600 0.025 0.000 0.989 47 E CA 1.585 57.900 56.400 -0.141 0.000 0.800 47 E CB -0.544 28.980 29.700 -0.292 0.000 0.746 47 E HN 0.774 nan 8.360 nan 0.000 0.452 48 S N -0.163 115.600 115.700 0.105 0.000 2.423 48 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 48 S C 1.943 176.484 174.600 -0.099 0.000 1.014 48 S CA 0.508 58.757 58.200 0.081 0.000 0.965 48 S CB -0.458 62.783 63.200 0.068 0.000 0.785 48 S HN 0.084 nan 8.310 nan 0.000 0.495 49 F N 2.049 122.016 119.950 0.028 0.000 2.259 49 F HA 0.155 4.682 4.527 -0.000 0.000 0.298 49 F C 2.293 178.043 175.800 -0.084 0.000 1.088 49 F CA 0.800 58.785 58.000 -0.024 0.000 1.358 49 F CB -0.629 38.357 39.000 -0.024 0.000 1.040 49 F HN 0.219 nan 8.300 nan 0.000 0.505 50 D N -0.258 120.166 120.400 0.040 0.000 2.117 50 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 50 D C 1.285 177.422 176.300 -0.272 0.000 0.982 50 D CA 0.831 54.747 54.000 -0.140 0.000 0.828 50 D CB -0.006 40.685 40.800 -0.182 0.000 0.967 50 D HN 0.006 nan 8.370 nan 0.000 0.464 54 H N 0.258 119.335 119.070 0.013 0.000 2.321 54 H HA 0.049 4.605 4.556 0.000 0.000 0.300 54 H C 1.999 177.323 175.328 -0.006 0.000 1.087 54 H CA 1.440 57.489 56.048 0.002 0.000 1.319 54 H CB 0.175 29.935 29.762 -0.003 0.000 1.379 54 H HN 0.397 nan 8.280 nan 0.000 0.501 55 A N 1.015 123.902 122.820 0.112 0.000 1.917 55 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 55 A C 2.174 179.798 177.584 0.067 0.000 1.182 55 A CA 2.111 54.171 52.037 0.037 0.000 0.633 55 A CB -0.499 18.497 19.000 -0.006 0.000 0.819 55 A HN 0.579 nan 8.150 nan 0.000 0.448 56 E N -0.424 119.826 120.200 0.084 0.000 2.072 56 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 56 E C 1.923 178.568 176.600 0.075 0.000 0.982 56 E CA 1.167 57.620 56.400 0.088 0.000 0.803 56 E CB -0.136 29.605 29.700 0.069 0.000 0.755 56 E HN 0.730 nan 8.360 nan 0.000 0.453 57 E N 0.369 120.615 120.200 0.076 0.000 2.058 57 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 57 E C 2.131 178.760 176.600 0.047 0.000 0.997 57 E CA 1.503 57.942 56.400 0.064 0.000 0.801 57 E CB -0.097 29.653 29.700 0.082 0.000 0.746 57 E HN 0.379 nan 8.360 nan 0.000 0.450 58 I N 0.730 121.325 120.570 0.043 0.000 2.226 58 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 58 I C 2.351 178.488 176.117 0.033 0.000 1.100 58 I CA 1.112 62.424 61.300 0.020 0.000 1.374 58 I CB -0.425 37.573 38.000 -0.004 0.000 1.057 58 I HN 0.122 nan 8.210 nan 0.000 0.413 59 T N 0.223 114.813 114.554 0.060 0.000 2.684 59 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 59 T C 1.513 176.255 174.700 0.070 0.000 1.036 59 T CA 1.718 63.878 62.100 0.101 0.000 1.148 59 T CB -0.367 68.611 68.868 0.184 0.000 0.863 59 T HN 0.309 nan 8.240 nan 0.000 0.436 60 D N 0.541 120.974 120.400 0.056 0.000 2.106 60 D HA -0.096 4.544 4.640 -0.000 0.000 0.191 60 D C 2.363 178.680 176.300 0.029 0.000 0.997 60 D CA 1.098 55.121 54.000 0.038 0.000 0.834 60 D CB -0.303 40.517 40.800 0.033 0.000 0.956 60 D HN 0.110 nan 8.370 nan 0.000 0.448 61 R N 0.755 121.270 120.500 0.026 0.000 2.083 61 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 61 R C 2.371 178.682 176.300 0.018 0.000 1.137 61 R CA 0.926 57.037 56.100 0.018 0.000 0.951 61 R CB -0.866 29.441 30.300 0.012 0.000 0.851 61 R HN 0.222 nan 8.270 nan 0.000 0.434 62 I N 0.124 120.707 120.570 0.023 0.000 2.127 62 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 62 I C 2.159 178.291 176.117 0.025 0.000 1.075 62 I CA 1.458 62.772 61.300 0.023 0.000 1.334 62 I CB -0.320 37.699 38.000 0.032 0.000 1.040 62 I HN 0.176 nan 8.210 nan 0.000 0.405 63 L N 0.058 121.300 121.223 0.030 0.000 2.042 63 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 63 L C 2.581 179.460 176.870 0.016 0.000 1.076 63 L CA 1.265 56.119 54.840 0.024 0.000 0.749 63 L CB -0.466 41.608 42.059 0.024 0.000 0.893 63 L HN 0.326 nan 8.230 nan 0.000 0.432 64 L N -0.277 120.955 121.223 0.015 0.000 2.131 64 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 64 L C 1.971 178.846 176.870 0.009 0.000 1.092 64 L CA 1.170 56.017 54.840 0.011 0.000 0.759 64 L CB 0.024 42.089 42.059 0.011 0.000 0.903 64 L HN 0.245 nan 8.230 nan 0.000 0.435 65 L N -0.520 120.710 121.223 0.010 0.000 2.627 65 L HA 0.046 4.386 4.340 -0.000 0.000 0.232 65 L C 0.112 176.987 176.870 0.008 0.000 1.150 65 L CA -0.099 54.746 54.840 0.008 0.000 0.917 65 L CB -0.397 41.667 42.059 0.008 0.000 1.104 65 L HN 0.237 nan 8.230 nan 0.000 0.445 66 D N -0.455 119.950 120.400 0.009 0.000 3.012 66 D HA -0.142 4.498 4.640 -0.000 0.000 0.222 66 D C 0.732 177.038 176.300 0.011 0.000 1.167 66 D CA 1.186 55.191 54.000 0.009 0.000 0.854 66 D CB -1.191 39.612 40.800 0.006 0.000 1.107 66 D HN 0.485 nan 8.370 nan 0.000 0.421 67 G N -0.685 108.123 108.800 0.014 0.000 2.547 67 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 67 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 67 G C -0.278 174.636 174.900 0.023 0.000 1.211 67 G CA -0.756 44.353 45.100 0.016 0.000 0.950 67 G HN 0.162 nan 8.290 nan 0.000 0.504 68 L N 1.487 122.725 121.223 0.026 0.000 2.294 68 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 68 L C -2.098 174.805 176.870 0.056 0.000 1.015 68 L CA -1.612 53.251 54.840 0.038 0.000 0.831 68 L CB 2.349 44.426 42.059 0.030 0.000 1.217 68 L HN 0.278 nan 8.230 nan 0.000 0.420 69 P HA 0.029 nan 4.420 nan 0.000 0.267 69 P C -0.808 176.592 177.300 0.166 0.000 1.209 69 P CA -0.232 62.951 63.100 0.137 0.000 0.763 69 P CB 0.406 32.269 31.700 0.270 0.000 0.816 70 N N 2.619 121.352 118.700 0.055 0.000 2.415 70 N HA 0.066 4.806 4.740 -0.000 0.000 0.246 70 N C -0.668 174.825 175.510 -0.029 0.000 1.078 70 N CA 0.020 53.092 53.050 0.035 0.000 0.942 70 N CB -0.080 38.398 38.487 -0.015 0.000 1.140 70 N HN 0.322 nan 8.380 nan 0.000 0.501 71 Y N 1.485 121.774 120.300 -0.018 0.000 2.584 71 Y HA 0.150 4.700 4.550 -0.000 0.000 0.254 71 Y C 1.525 177.411 175.900 -0.024 0.000 1.177 71 Y CA -0.194 57.892 58.100 -0.023 0.000 1.216 71 Y CB 0.713 39.159 38.460 -0.024 0.000 1.172 71 Y HN 0.543 nan 8.280 nan 0.000 0.529 72 Q N 0.719 120.566 119.800 0.079 0.000 2.391 72 Q HA 0.135 4.475 4.340 -0.000 0.000 0.211 72 Q C 0.495 176.501 176.000 0.009 0.000 0.908 72 Q CA 0.345 56.175 55.803 0.044 0.000 0.920 72 Q CB 0.522 29.281 28.738 0.035 0.000 1.056 72 Q HN 0.187 nan 8.270 nan 0.000 0.523 73 R N 0.652 121.144 120.500 -0.014 0.000 2.346 73 R HA 0.518 4.858 4.340 -0.000 0.000 0.311 73 R C -0.925 175.347 176.300 -0.047 0.000 0.983 73 R CA -0.319 55.764 56.100 -0.028 0.000 0.880 73 R CB 0.599 30.880 30.300 -0.031 0.000 1.100 73 R HN 0.183 nan 8.270 nan 0.000 0.453 74 I N 2.538 123.084 120.570 -0.039 0.000 2.603 74 I HA 0.452 4.622 4.170 -0.000 0.000 0.300 74 I C 0.874 176.967 176.117 -0.041 0.000 1.017 74 I CA -1.263 60.007 61.300 -0.050 0.000 1.098 74 I CB 2.031 40.002 38.000 -0.047 0.000 1.279 74 I HN 0.694 nan 8.210 nan 0.000 0.437 75 G N 2.106 110.878 108.800 -0.048 0.000 2.563 75 G HA2 0.287 4.247 3.960 -0.000 0.000 0.283 75 G HA3 0.287 4.247 3.960 -0.000 0.000 0.283 75 G C -0.447 174.436 174.900 -0.028 0.000 1.309 75 G CA -0.398 44.681 45.100 -0.034 0.000 1.022 75 G HN 0.553 nan 8.290 nan 0.000 0.501 76 S N -0.253 115.438 115.700 -0.015 0.000 2.481 76 S HA 0.232 4.702 4.470 -0.000 0.000 0.276 76 S C 0.116 174.709 174.600 -0.011 0.000 1.247 76 S CA -0.516 57.679 58.200 -0.008 0.000 1.053 76 S CB 0.507 63.710 63.200 0.004 0.000 0.925 76 S HN 0.292 nan 8.310 nan 0.000 0.491 77 L N 4.291 125.503 121.223 -0.018 0.000 2.416 77 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 77 L C 1.004 177.879 176.870 0.008 0.000 1.161 77 L CA 0.858 55.683 54.840 -0.025 0.000 0.845 77 L CB 0.042 42.074 42.059 -0.045 0.000 1.119 77 L HN 0.520 nan 8.230 nan 0.000 0.464 78 R N 4.260 124.778 120.500 0.030 0.000 2.287 78 R HA 0.403 4.743 4.340 -0.000 0.000 0.316 78 R C -0.912 175.468 176.300 0.134 0.000 1.050 78 R CA -0.692 55.458 56.100 0.082 0.000 0.983 78 R CB 0.640 31.005 30.300 0.109 0.000 1.140 78 R HN 0.394 nan 8.270 nan 0.000 0.528 79 I N 2.773 123.419 120.570 0.126 0.000 2.337 79 I HA 0.164 4.333 4.170 -0.000 0.000 0.291 79 I C 1.205 177.488 176.117 0.276 0.000 1.046 79 I CA -0.263 61.172 61.300 0.226 0.000 1.324 79 I CB 0.630 38.700 38.000 0.117 0.000 1.409 79 I HN 0.534 nan 8.210 nan 0.000 0.494 80 G N 5.798 114.830 108.800 0.387 0.000 2.467 80 G HA2 0.303 4.263 3.960 -0.000 0.000 0.257 80 G HA3 0.303 4.263 3.960 -0.000 0.000 0.257 80 G C 0.405 175.433 174.900 0.214 0.000 1.227 80 G CA -0.280 44.915 45.100 0.158 0.000 0.835 80 G HN 0.643 nan 8.290 nan 0.000 0.556 81 Q N -0.363 119.553 119.800 0.193 0.000 2.194 81 Q HA 0.113 4.453 4.340 -0.000 0.000 0.214 81 Q C 0.768 176.859 176.000 0.152 0.000 0.838 81 Q CA 0.240 56.211 55.803 0.281 0.000 0.972 81 Q CB 0.785 29.625 28.738 0.170 0.000 1.131 81 Q HN 0.731 nan 8.270 nan 0.000 0.498 82 T N -4.033 110.554 114.554 0.054 0.000 2.883 82 T HA 0.484 4.834 4.350 -0.000 0.000 0.301 82 T C 1.047 175.675 174.700 -0.120 0.000 1.158 82 T CA -0.745 61.249 62.100 -0.177 0.000 1.007 82 T CB 0.987 69.755 68.868 -0.167 0.000 1.186 82 T HN -0.072 nan 8.240 nan 0.000 0.499 83 L N 0.551 121.643 121.223 -0.218 0.000 1.997 83 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 83 L C 3.115 179.688 176.870 -0.495 0.000 1.074 83 L CA 2.071 56.688 54.840 -0.370 0.000 0.763 83 L CB -0.533 41.286 42.059 -0.401 0.000 0.890 83 L HN 0.814 nan 8.230 nan 0.000 0.434 84 R N 0.368 120.725 120.500 -0.239 0.000 2.091 84 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 84 R C 2.104 178.356 176.300 -0.080 0.000 1.136 84 R CA 1.859 57.905 56.100 -0.090 0.000 0.959 84 R CB -0.135 30.130 30.300 -0.058 0.000 0.856 84 R HN 0.447 nan 8.270 nan 0.000 0.437 85 E N -0.004 120.138 120.200 -0.096 0.000 2.110 85 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 85 E C 2.198 178.747 176.600 -0.085 0.000 0.988 85 E CA 1.340 57.712 56.400 -0.047 0.000 0.804 85 E CB 0.006 29.699 29.700 -0.011 0.000 0.745 85 E HN 0.528 nan 8.360 nan 0.000 0.458 86 Q N -0.229 119.411 119.800 -0.266 0.000 2.046 86 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 86 Q C 1.975 177.840 176.000 -0.225 0.000 0.975 86 Q CA 1.173 56.676 55.803 -0.500 0.000 0.836 86 Q CB -0.121 28.096 28.738 -0.868 0.000 0.896 86 Q HN 0.234 nan 8.270 nan 0.000 0.428 87 F N 1.306 121.190 119.950 -0.110 0.000 2.126 87 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 87 F C 2.071 177.837 175.800 -0.057 0.000 1.096 87 F CA 1.241 59.181 58.000 -0.099 0.000 1.255 87 F CB -0.535 38.368 39.000 -0.162 0.000 0.997 87 F HN 0.117 nan 8.300 nan 0.000 0.479 88 E N -0.217 120.067 120.200 0.139 0.000 2.106 88 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 88 E C 2.416 179.090 176.600 0.124 0.000 0.984 88 E CA 0.905 57.370 56.400 0.108 0.000 0.806 88 E CB -0.298 29.449 29.700 0.078 0.000 0.750 88 E HN 0.321 nan 8.360 nan 0.000 0.458 89 A N 1.577 124.479 122.820 0.137 0.000 1.902 89 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 89 A C 1.634 179.359 177.584 0.236 0.000 1.181 89 A CA 1.763 53.914 52.037 0.190 0.000 0.623 89 A CB -0.330 18.824 19.000 0.257 0.000 0.818 89 A HN 0.090 nan 8.150 nan 0.000 0.443 90 D N -0.552 120.019 120.400 0.285 0.000 2.178 90 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 90 D C 1.731 178.152 176.300 0.202 0.000 0.974 90 D CA 0.658 54.879 54.000 0.368 0.000 0.841 90 D CB -0.318 40.684 40.800 0.337 0.000 0.953 90 D HN 0.276 nan 8.370 nan 0.000 0.478 91 L N 0.980 122.246 121.223 0.070 0.000 2.083 91 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 91 L C 2.113 178.905 176.870 -0.130 0.000 1.083 91 L CA 1.256 56.022 54.840 -0.123 0.000 0.752 91 L CB -0.984 41.036 42.059 -0.066 0.000 0.899 91 L HN -0.038 nan 8.230 nan 0.000 0.433 92 A N -0.395 122.480 122.820 0.092 0.000 1.902 92 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 92 A C 2.275 179.941 177.584 0.136 0.000 1.181 92 A CA 1.995 54.137 52.037 0.175 0.000 0.623 92 A CB -0.719 18.376 19.000 0.158 0.000 0.818 92 A HN 0.460 nan 8.150 nan 0.000 0.443 93 I N -0.344 120.296 120.570 0.117 0.000 2.226 93 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 93 I C 2.425 178.594 176.117 0.086 0.000 1.100 93 I CA 1.274 62.634 61.300 0.100 0.000 1.374 93 I CB -0.506 37.556 38.000 0.103 0.000 1.057 93 I HN 0.325 nan 8.210 nan 0.000 0.413 94 E N 0.552 120.783 120.200 0.050 0.000 2.085 94 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 94 E C 2.155 178.749 176.600 -0.009 0.000 0.994 94 E CA 1.600 58.002 56.400 0.003 0.000 0.801 94 E CB -0.455 29.195 29.700 -0.084 0.000 0.743 94 E HN 0.528 nan 8.360 nan 0.000 0.453 95 Y N 1.766 122.115 120.300 0.082 0.000 2.145 95 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 95 Y C 2.212 178.139 175.900 0.045 0.000 1.145 95 Y CA 0.937 59.069 58.100 0.054 0.000 1.148 95 Y CB -0.600 37.886 38.460 0.042 0.000 0.981 95 Y HN 0.010 nan 8.280 nan 0.000 0.507 96 D N -0.289 120.232 120.400 0.200 0.000 2.133 96 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 96 D C 2.388 178.738 176.300 0.083 0.000 0.997 96 D CA 1.422 55.492 54.000 0.117 0.000 0.840 96 D CB -0.372 40.481 40.800 0.087 0.000 0.947 96 D HN 0.163 nan 8.370 nan 0.000 0.452 97 V N 1.327 121.288 119.914 0.078 0.000 2.255 97 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 97 V C 2.736 178.864 176.094 0.056 0.000 1.051 97 V CA 1.247 63.579 62.300 0.053 0.000 1.018 97 V CB -0.510 31.345 31.823 0.053 0.000 0.641 97 V HN 0.232 nan 8.190 nan 0.000 0.445 98 L N 0.181 121.455 121.223 0.086 0.000 1.989 98 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 98 L C 2.516 179.426 176.870 0.068 0.000 1.071 98 L CA 1.811 56.702 54.840 0.084 0.000 0.749 98 L CB -0.930 41.206 42.059 0.129 0.000 0.890 98 L HN 0.426 nan 8.230 nan 0.000 0.431 99 N N 0.031 118.779 118.700 0.079 0.000 2.205 99 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 99 N C 1.884 177.415 175.510 0.035 0.000 1.015 99 N CA 1.273 54.355 53.050 0.053 0.000 0.862 99 N CB -0.292 38.228 38.487 0.055 0.000 0.986 99 N HN 0.401 nan 8.380 nan 0.000 0.429 100 R N 0.734 121.254 120.500 0.034 0.000 2.075 100 R HA 0.142 4.482 4.340 -0.000 0.000 0.220 100 R C 2.078 178.385 176.300 0.012 0.000 1.118 100 R CA 0.391 56.502 56.100 0.019 0.000 0.986 100 R CB -0.095 30.214 30.300 0.015 0.000 0.884 100 R HN 0.090 nan 8.270 nan 0.000 0.439 101 L N 0.708 121.938 121.223 0.013 0.000 2.240 101 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 101 L C 2.305 179.178 176.870 0.006 0.000 1.106 101 L CA 0.952 55.794 54.840 0.003 0.000 0.793 101 L CB -0.254 41.802 42.059 -0.005 0.000 0.927 101 L HN 0.191 nan 8.230 nan 0.000 0.446 102 K N 0.415 120.824 120.400 0.014 0.000 2.002 102 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 102 K C -0.229 176.377 176.600 0.009 0.000 1.048 102 K CA 1.461 57.756 56.287 0.014 0.000 0.930 102 K CB -1.093 31.419 32.500 0.021 0.000 0.714 102 K HN 0.271 nan 8.250 nan 0.000 0.438 103 P HA -0.093 nan 4.420 nan 0.000 0.219 103 P C 1.297 178.599 177.300 0.003 0.000 1.150 103 P CA 1.363 64.466 63.100 0.006 0.000 0.814 103 P CB -0.190 31.514 31.700 0.006 0.000 0.787 104 G N 0.112 108.913 108.800 0.002 0.000 2.418 104 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 104 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 104 G C 1.538 176.437 174.900 -0.002 0.000 1.158 104 G CA 0.584 45.683 45.100 -0.001 0.000 0.771 104 G HN 0.232 nan 8.290 nan 0.000 0.545 105 I N 0.527 121.096 120.570 -0.002 0.000 2.179 105 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 105 I C 1.675 177.791 176.117 -0.000 0.000 1.088 105 I CA 0.086 61.384 61.300 -0.002 0.000 1.357 105 I CB -0.449 37.550 38.000 -0.002 0.000 1.051 105 I HN -0.043 nan 8.210 nan 0.000 0.409 109 R N 1.475 121.975 120.500 0.000 0.000 2.115 109 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 109 R C 1.658 177.958 176.300 0.001 0.000 1.100 109 R CA 1.268 57.368 56.100 0.001 0.000 0.980 109 R CB -0.117 30.184 30.300 0.001 0.000 0.875 109 R HN 0.633 nan 8.270 nan 0.000 0.445 110 E N 0.561 120.762 120.200 0.001 0.000 2.150 110 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 110 E C 1.364 177.965 176.600 0.001 0.000 0.985 110 E CA 0.852 57.252 56.400 0.001 0.000 0.814 110 E CB 0.237 29.937 29.700 0.001 0.000 0.752 110 E HN 0.101 nan 8.360 nan 0.000 0.466 111 K N 0.310 120.710 120.400 0.001 0.000 2.487 111 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 111 K C 0.055 176.655 176.600 0.001 0.000 1.027 111 K CA 0.296 56.584 56.287 0.001 0.000 1.054 111 K CB 0.334 32.834 32.500 0.000 0.000 0.824 111 K HN 0.180 nan 8.250 nan 0.000 0.510 112 Q N 0.793 120.593 119.800 0.001 0.000 2.502 112 Q HA -0.170 4.170 4.340 -0.000 0.000 0.273 112 Q C -0.590 175.410 176.000 0.001 0.000 1.127 112 Q CA 0.661 56.465 55.803 0.001 0.000 0.952 112 Q CB -1.386 27.352 28.738 0.001 0.000 1.333 112 Q HN 0.189 nan 8.270 nan 0.000 0.494 113 D N 0.407 120.807 120.400 0.001 0.000 2.493 113 D HA 0.152 4.792 4.640 -0.000 0.000 0.235 113 D C 1.114 177.414 176.300 0.000 0.000 1.117 113 D CA 0.439 54.440 54.000 0.001 0.000 0.930 113 D CB 0.713 41.513 40.800 0.000 0.000 1.010 113 D HN 0.255 nan 8.370 nan 0.000 0.514 114 T N -0.883 113.672 114.554 0.001 0.000 3.014 114 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 114 T C 1.684 176.385 174.700 0.001 0.000 1.078 114 T CA 0.723 62.824 62.100 0.001 0.000 1.135 114 T CB -0.100 68.769 68.868 0.002 0.000 0.895 114 T HN 0.162 nan 8.240 nan 0.000 0.480 115 T N 2.227 116.782 114.554 0.002 0.000 2.821 115 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 115 T C 2.318 177.019 174.700 0.000 0.000 1.046 115 T CA 1.497 63.598 62.100 0.002 0.000 1.139 115 T CB -0.466 68.405 68.868 0.004 0.000 0.871 115 T HN 0.446 nan 8.240 nan 0.000 0.454 116 S N 1.263 116.963 115.700 -0.001 0.000 2.387 116 S HA 0.076 4.546 4.470 -0.000 0.000 0.226 116 S C 2.572 177.168 174.600 -0.007 0.000 1.026 116 S CA 0.767 58.965 58.200 -0.004 0.000 0.972 116 S CB -0.426 62.772 63.200 -0.003 0.000 0.814 116 S HN 0.572 nan 8.310 nan 0.000 0.477 117 A N 1.287 124.104 122.820 -0.005 0.000 1.877 117 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 117 A C 2.309 179.889 177.584 -0.007 0.000 1.186 117 A CA 1.471 53.504 52.037 -0.006 0.000 0.620 117 A CB -0.934 18.064 19.000 -0.003 0.000 0.822 117 A HN 0.335 nan 8.150 nan 0.000 0.443 118 V N -0.130 119.782 119.914 -0.004 0.000 2.407 118 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 118 V C 2.503 178.592 176.094 -0.007 0.000 1.055 118 V CA 1.904 64.203 62.300 -0.003 0.000 1.049 118 V CB -0.793 31.031 31.823 0.002 0.000 0.662 118 V HN 0.622 nan 8.190 nan 0.000 0.455 119 L N -0.219 120.998 121.223 -0.010 0.000 2.046 119 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 119 L C 2.118 178.962 176.870 -0.044 0.000 1.077 119 L CA 1.950 56.780 54.840 -0.018 0.000 0.747 119 L CB -0.469 41.583 42.059 -0.013 0.000 0.896 119 L HN 0.218 nan 8.230 nan 0.000 0.432 120 L N -0.950 120.248 121.223 -0.040 0.000 2.217 120 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 120 L C 2.421 179.265 176.870 -0.044 0.000 1.107 120 L CA 0.798 55.605 54.840 -0.054 0.000 0.783 120 L CB -0.558 41.479 42.059 -0.036 0.000 0.919 120 L HN 0.346 nan 8.230 nan 0.000 0.442 121 E N 0.521 120.706 120.200 -0.025 0.000 2.106 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 121 E C 2.105 178.697 176.600 -0.014 0.000 0.984 121 E CA 1.037 57.429 56.400 -0.013 0.000 0.806 121 E CB 0.093 29.791 29.700 -0.004 0.000 0.750 121 E HN 0.447 nan 8.360 nan 0.000 0.458 122 K N 0.542 120.930 120.400 -0.019 0.000 2.057 122 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 122 K C 2.177 178.755 176.600 -0.036 0.000 1.050 122 K CA 0.988 57.270 56.287 -0.008 0.000 0.935 122 K CB -0.101 32.403 32.500 0.007 0.000 0.715 122 K HN 0.117 nan 8.250 nan 0.000 0.439 123 I N 0.939 121.432 120.570 -0.129 0.000 2.208 123 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 123 I C 2.257 178.312 176.117 -0.103 0.000 1.097 123 I CA 1.119 62.256 61.300 -0.271 0.000 1.363 123 I CB -0.353 37.415 38.000 -0.386 0.000 1.051 123 I HN -0.046 nan 8.210 nan 0.000 0.413 124 V N 1.128 121.012 119.914 -0.050 0.000 2.295 124 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 124 V C 2.788 178.898 176.094 0.027 0.000 1.049 124 V CA 1.994 64.294 62.300 -0.001 0.000 1.024 124 V CB -1.051 30.775 31.823 0.005 0.000 0.648 124 V HN 0.501 nan 8.190 nan 0.000 0.447 125 A N 0.134 122.969 122.820 0.025 0.000 1.903 125 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 125 A C 1.983 179.606 177.584 0.065 0.000 1.191 125 A CA 2.428 54.490 52.037 0.042 0.000 0.638 125 A CB -0.800 18.222 19.000 0.036 0.000 0.823 125 A HN 0.563 nan 8.150 nan 0.000 0.451 126 D N -0.303 120.144 120.400 0.078 0.000 2.097 126 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 126 D C 1.976 178.362 176.300 0.143 0.000 0.989 126 D CA 1.370 55.444 54.000 0.124 0.000 0.827 126 D CB -0.330 40.597 40.800 0.213 0.000 0.966 126 D HN 0.507 nan 8.370 nan 0.000 0.456 127 E N 0.807 121.086 120.200 0.132 0.000 2.150 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 127 E C 1.959 178.639 176.600 0.132 0.000 0.985 127 E CA 0.478 56.971 56.400 0.155 0.000 0.814 127 E CB -0.194 29.576 29.700 0.116 0.000 0.752 127 E HN 0.519 nan 8.360 nan 0.000 0.466 128 E N 0.932 121.192 120.200 0.100 0.000 2.110 128 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 128 E C 1.939 178.596 176.600 0.095 0.000 0.988 128 E CA 0.857 57.309 56.400 0.086 0.000 0.804 128 E CB 0.001 29.744 29.700 0.071 0.000 0.745 128 E HN 0.364 nan 8.360 nan 0.000 0.458 129 E N -0.284 119.984 120.200 0.113 0.000 2.150 129 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 129 E C 2.054 178.765 176.600 0.185 0.000 0.985 129 E CA 0.618 57.093 56.400 0.124 0.000 0.814 129 E CB -0.109 29.656 29.700 0.108 0.000 0.752 129 E HN 0.400 nan 8.360 nan 0.000 0.466 130 H N 0.609 119.730 119.070 0.085 0.000 2.403 130 H HA 0.006 4.562 4.556 -0.000 0.000 0.298 130 H C 2.189 177.587 175.328 0.116 0.000 1.059 130 H CA 0.724 56.838 56.048 0.110 0.000 1.363 130 H CB 0.239 30.047 29.762 0.077 0.000 1.410 130 H HN 0.099 nan 8.280 nan 0.000 0.528 131 I N 0.782 121.349 120.570 -0.004 0.000 2.179 131 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 131 I C 2.351 178.419 176.117 -0.080 0.000 1.088 131 I CA 1.786 63.010 61.300 -0.127 0.000 1.357 131 I CB -0.281 37.662 38.000 -0.096 0.000 1.051 131 I HN 0.321 nan 8.210 nan 0.000 0.409 132 D N 0.141 120.543 120.400 0.004 0.000 2.149 132 D HA -0.306 4.334 4.640 -0.000 0.000 0.198 132 D C 2.171 178.455 176.300 -0.026 0.000 0.990 132 D CA 1.383 55.386 54.000 0.005 0.000 0.839 132 D CB -0.187 40.640 40.800 0.044 0.000 0.948 132 D HN 0.406 nan 8.370 nan 0.000 0.460 133 Y N 0.694 120.935 120.300 -0.098 0.000 2.145 133 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 133 Y C 1.878 177.624 175.900 -0.258 0.000 1.145 133 Y CA 1.571 59.594 58.100 -0.128 0.000 1.148 133 Y CB -0.426 38.016 38.460 -0.030 0.000 0.981 133 Y HN 0.037 nan 8.280 nan 0.000 0.507 134 L N 0.168 121.106 121.223 -0.476 0.000 2.027 134 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 134 L C 2.452 179.013 176.870 -0.514 0.000 1.074 134 L CA 1.861 56.328 54.840 -0.620 0.000 0.745 134 L CB -0.631 41.198 42.059 -0.384 0.000 0.898 134 L HN 0.232 nan 8.230 nan 0.000 0.433 135 E N -0.579 119.440 120.200 -0.302 0.000 2.160 135 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 135 E C 2.046 178.493 176.600 -0.255 0.000 0.991 135 E CA 1.710 57.988 56.400 -0.204 0.000 0.810 135 E CB -0.064 29.585 29.700 -0.084 0.000 0.742 135 E HN 0.463 nan 8.360 nan 0.000 0.466 136 T N 0.822 115.192 114.554 -0.307 0.000 2.857 136 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 136 T C 1.677 176.145 174.700 -0.388 0.000 1.048 136 T CA 0.658 62.591 62.100 -0.279 0.000 1.139 136 T CB 0.013 68.755 68.868 -0.211 0.000 0.874 136 T HN 0.052 nan 8.240 nan 0.000 0.455 137 Q N 0.972 120.383 119.800 -0.649 0.000 2.124 137 Q HA 0.102 4.442 4.340 -0.000 0.000 0.202 137 Q C 2.384 177.947 176.000 -0.729 0.000 0.977 137 Q CA 0.995 56.315 55.803 -0.805 0.000 0.850 137 Q CB -0.683 27.186 28.738 -1.450 0.000 0.901 137 Q HN 0.478 nan 8.270 nan 0.000 0.429 138 L N 0.349 121.234 121.223 -0.564 0.000 2.093 138 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 138 L C 2.270 178.979 176.870 -0.267 0.000 1.085 138 L CA 0.962 55.590 54.840 -0.353 0.000 0.755 138 L CB -0.257 41.671 42.059 -0.219 0.000 0.904 138 L HN 0.236 nan 8.230 nan 0.000 0.435 139 E N -0.074 119.984 120.200 -0.237 0.000 2.077 139 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 139 E C 1.025 177.531 176.600 -0.155 0.000 0.989 139 E CA 0.450 56.753 56.400 -0.162 0.000 0.800 139 E CB 0.088 29.711 29.700 -0.129 0.000 0.746 139 E HN 0.328 nan 8.360 nan 0.000 0.452 143 K N 0.985 121.359 120.400 -0.044 0.000 2.057 143 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 143 K C 2.049 178.647 176.600 -0.004 0.000 1.049 143 K CA 1.023 57.297 56.287 -0.023 0.000 0.931 143 K CB 0.209 32.696 32.500 -0.022 0.000 0.714 143 K HN 0.140 nan 8.250 nan 0.000 0.440 144 L N -0.484 120.746 121.223 0.012 0.000 2.249 144 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 144 L C 0.793 177.683 176.870 0.032 0.000 1.090 144 L CA 0.163 55.025 54.840 0.036 0.000 0.802 144 L CB -0.226 41.882 42.059 0.082 0.000 0.947 144 L HN 0.332 nan 8.230 nan 0.000 0.453 145 G N 0.375 109.186 108.800 0.020 0.000 2.712 145 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 145 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 145 G C 0.151 175.075 174.900 0.040 0.000 1.181 145 G CA -0.370 44.739 45.100 0.015 0.000 0.762 145 G HN 0.162 nan 8.290 nan 0.000 0.641 146 E N 0.961 121.170 120.200 0.016 0.000 2.049 146 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 146 E C 2.243 178.889 176.600 0.077 0.000 1.007 146 E CA 2.052 58.469 56.400 0.028 0.000 0.809 146 E CB 0.028 29.721 29.700 -0.011 0.000 0.749 146 E HN 0.711 nan 8.360 nan 0.000 0.450 147 E N 0.754 120.987 120.200 0.055 0.000 2.077 147 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 147 E C 1.931 178.578 176.600 0.079 0.000 0.989 147 E CA 0.603 57.042 56.400 0.065 0.000 0.800 147 E CB -0.209 29.517 29.700 0.044 0.000 0.746 147 E HN 0.068 nan 8.360 nan 0.000 0.452 148 L N -0.262 121.004 121.223 0.072 0.000 2.093 148 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 148 L C 2.105 179.020 176.870 0.075 0.000 1.085 148 L CA 1.641 56.518 54.840 0.062 0.000 0.755 148 L CB -0.668 41.421 42.059 0.051 0.000 0.904 148 L HN 0.223 nan 8.230 nan 0.000 0.435 149 Y N -0.696 119.597 120.300 -0.012 0.000 2.200 149 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 149 Y C 2.559 178.447 175.900 -0.019 0.000 1.137 149 Y CA 1.862 59.948 58.100 -0.023 0.000 1.163 149 Y CB -0.206 38.230 38.460 -0.041 0.000 0.988 149 Y HN 0.168 nan 8.280 nan 0.000 0.518 150 S N 0.461 116.216 115.700 0.091 0.000 2.399 150 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 150 S C 2.170 176.825 174.600 0.091 0.000 1.022 150 S CA 0.939 59.144 58.200 0.007 0.000 0.983 150 S CB -0.703 62.548 63.200 0.086 0.000 0.803 150 S HN 0.629 nan 8.310 nan 0.000 0.480 151 A N 1.180 124.041 122.820 0.069 0.000 2.070 151 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 151 A C 1.943 179.532 177.584 0.009 0.000 1.159 151 A CA 0.952 53.027 52.037 0.064 0.000 0.656 151 A CB -0.271 18.755 19.000 0.043 0.000 0.800 151 A HN 0.359 nan 8.150 nan 0.000 0.453 152 Q N -1.303 118.445 119.800 -0.087 0.000 2.451 152 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 152 Q C 1.282 177.213 176.000 -0.116 0.000 0.947 152 Q CA 0.610 56.335 55.803 -0.129 0.000 0.937 152 Q CB -0.489 28.109 28.738 -0.232 0.000 1.025 152 Q HN 0.697 nan 8.270 nan 0.000 0.511 153 C N 0.607 119.872 119.300 -0.059 0.000 2.974 153 C HA 0.292 4.752 4.460 -0.000 0.000 0.282 153 C C 1.075 176.182 174.990 0.195 0.000 1.292 153 C CA -0.713 58.332 59.018 0.044 0.000 1.710 153 C CB -0.575 27.174 27.740 0.014 0.000 2.036 153 C HN 0.218 nan 8.230 nan 0.000 0.629 154 V N -0.272 119.734 119.914 0.152 0.000 2.881 154 V HA 0.831 4.951 4.120 -0.000 0.000 0.316 154 V C 0.171 176.302 176.094 0.061 0.000 1.070 154 V CA -0.390 61.980 62.300 0.117 0.000 0.976 154 V CB 1.419 33.297 31.823 0.091 0.000 1.038 154 V HN 0.267 nan 8.190 nan 0.000 0.446 155 S N 2.613 118.339 115.700 0.044 0.000 2.655 155 S HA 0.608 5.078 4.470 -0.000 0.000 0.265 155 S C -0.093 174.521 174.600 0.022 0.000 1.240 155 S CA -0.835 57.383 58.200 0.030 0.000 0.986 155 S CB 0.596 63.811 63.200 0.026 0.000 0.985 155 S HN 0.833 nan 8.310 nan 0.000 0.562 156 R N 1.566 122.077 120.500 0.018 0.000 2.320 156 R HA 0.473 4.813 4.340 -0.000 0.000 0.319 156 R C -2.304 174.004 176.300 0.013 0.000 0.969 156 R CA -1.392 54.717 56.100 0.014 0.000 0.857 156 R CB 0.831 31.138 30.300 0.012 0.000 1.160 156 R HN 0.623 nan 8.270 nan 0.000 0.491 157 P HA 0.358 nan 4.420 nan 0.000 0.278 157 P C -2.740 174.567 177.300 0.011 0.000 1.266 157 P CA -1.937 61.170 63.100 0.011 0.000 0.807 157 P CB 0.088 31.794 31.700 0.009 0.000 1.094 158 P HA 0.007 nan 4.420 nan 0.000 0.266 158 P C 0.533 177.835 177.300 0.002 0.000 1.195 158 P CA 0.363 63.463 63.100 0.000 0.000 0.768 158 P CB 0.173 31.864 31.700 -0.014 0.000 0.838 159 T N -0.623 113.933 114.554 0.003 0.000 3.485 159 T HA 0.329 4.679 4.350 -0.000 0.000 0.237 159 T C 0.967 175.677 174.700 0.017 0.000 0.947 159 T CA 0.862 62.971 62.100 0.016 0.000 1.490 159 T CB -0.315 68.566 68.868 0.021 0.000 2.655 159 T HN 0.456 nan 8.240 nan 0.000 0.416 160 S N -1.316 114.405 115.700 0.035 0.000 2.126 160 S HA 0.482 4.952 4.470 -0.000 0.000 0.242 160 S C 1.015 175.659 174.600 0.073 0.000 0.898 160 S CA 0.784 59.020 58.200 0.060 0.000 1.395 160 S CB -0.487 62.776 63.200 0.104 0.000 0.966 160 S HN 2.054 nan 8.310 nan 0.000 0.435 161 A N -0.617 122.231 122.820 0.047 0.000 4.066 161 A HA 0.107 4.427 4.320 -0.000 0.000 0.179 161 A C -0.098 177.374 177.584 -0.186 0.000 1.062 161 A CA 0.208 52.204 52.037 -0.068 0.000 1.866 161 A CB -2.018 16.929 19.000 -0.088 0.000 0.633 161 A HN 0.640 nan 8.150 nan 0.000 0.649 162 W N 0.000 121.298 121.300 -0.004 0.000 2.388 162 W HA 0.000 4.660 4.660 0.000 0.000 0.303 162 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 162 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 162 W HN 0.000 nan 8.180 nan 0.000 0.535