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 2qx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRVYIALGS NLAMPLQQVS AAREALAHLP RSRLVAXSPL YRTKPLGPQD DATA SEQUENCE QPDFLNAVVA LDTSLPPEQL LDHTQAIERN QGRVRKEQRW GPRTLDLDIM DATA SEQUENCE LYGDQVIKTD RLTIPHYGLK AREFMLYPLA DIAPDLIFPD GESLSECLKR DATA SEQUENCE VDKNGLVLW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 I N 1.803 122.277 120.570 -0.161 0.000 2.365 2 I HA 0.352 4.557 4.170 0.058 0.000 0.291 2 I C 0.189 176.122 176.117 -0.306 0.000 1.004 2 I CA -0.265 60.878 61.300 -0.262 0.000 1.311 2 I CB 1.150 38.865 38.000 -0.474 0.000 1.401 2 I HN 0.594 nan 8.210 nan 0.000 0.491 3 R N 5.735 126.079 120.500 -0.261 0.000 2.267 3 R HA 0.450 4.824 4.340 0.058 0.000 0.319 3 R C -1.348 174.740 176.300 -0.354 0.000 1.067 3 R CA -0.043 55.886 56.100 -0.285 0.000 0.936 3 R CB 0.274 30.461 30.300 -0.188 0.000 1.006 3 R HN 0.398 nan 8.270 nan 0.000 0.452 4 V N 5.837 125.497 119.914 -0.424 0.000 2.715 4 V HA 0.472 4.627 4.120 0.058 0.000 0.310 4 V C -1.069 174.740 176.094 -0.474 0.000 1.054 4 V CA -0.760 61.352 62.300 -0.313 0.000 0.928 4 V CB 1.803 33.514 31.823 -0.187 0.000 1.007 4 V HN 0.644 nan 8.190 nan 0.000 0.437 5 Y N 3.373 123.685 120.300 0.019 0.000 2.350 5 Y HA 0.638 5.193 4.550 0.008 0.000 0.338 5 Y C -0.207 175.723 175.900 0.049 0.000 0.961 5 Y CA -0.845 57.273 58.100 0.030 0.000 1.100 5 Y CB 1.709 40.190 38.460 0.036 0.000 1.179 5 Y HN 0.307 nan 8.280 nan 0.000 0.454 6 I N 2.998 123.661 120.570 0.156 0.000 2.433 6 I HA 0.562 4.767 4.170 0.058 0.000 0.292 6 I C -0.048 176.134 176.117 0.108 0.000 1.001 6 I CA -1.094 60.275 61.300 0.115 0.000 1.119 6 I CB 1.468 39.514 38.000 0.075 0.000 1.289 6 I HN 0.670 nan 8.210 nan 0.000 0.438 7 A N 7.158 130.027 122.820 0.081 0.000 2.290 7 A HA 0.745 5.100 4.320 0.058 0.000 0.310 7 A C -0.707 176.915 177.584 0.062 0.000 1.202 7 A CA -0.349 51.729 52.037 0.068 0.000 0.837 7 A CB 0.480 19.492 19.000 0.019 0.000 1.139 7 A HN 0.534 nan 8.150 nan 0.000 0.509 8 L N 2.018 123.283 121.223 0.069 0.000 2.329 8 L HA 0.785 5.160 4.340 0.058 0.000 0.279 8 L C 0.626 177.532 176.870 0.060 0.000 1.014 8 L CA 0.230 55.101 54.840 0.052 0.000 0.814 8 L CB 2.029 44.109 42.059 0.034 0.000 1.257 8 L HN 0.849 nan 8.230 nan 0.000 0.424 9 G N 0.273 109.112 108.800 0.066 0.000 2.706 9 G HA2 0.629 4.624 3.960 0.058 0.000 0.297 9 G HA3 0.629 4.624 3.960 0.058 0.000 0.297 9 G C -1.732 173.263 174.900 0.158 0.000 1.403 9 G CA -0.485 44.696 45.100 0.136 0.000 0.954 9 G HN 0.520 nan 8.290 nan 0.000 0.500 10 S N 0.227 116.013 115.700 0.144 0.000 2.563 10 S HA 0.443 4.948 4.470 0.058 0.000 0.279 10 S C -0.864 173.498 174.600 -0.396 0.000 1.155 10 S CA -0.680 57.465 58.200 -0.092 0.000 0.928 10 S CB 1.199 64.326 63.200 -0.121 0.000 1.107 10 S HN 1.113 nan 8.310 nan 0.000 0.462 11 N N 5.388 123.664 118.700 -0.707 0.000 2.497 11 N HA 0.232 5.007 4.740 0.058 0.000 0.284 11 N C -0.335 174.945 175.510 -0.382 0.000 1.459 11 N CA -0.380 52.188 53.050 -0.804 0.000 0.899 11 N CB -0.166 37.299 38.487 -1.703 0.000 1.316 11 N HN 0.531 nan 8.380 nan 0.000 0.500 12 L N 0.094 121.175 121.223 -0.237 0.000 2.479 12 L HA 0.385 4.760 4.340 0.058 0.000 0.248 12 L C 1.838 178.671 176.870 -0.062 0.000 1.205 12 L CA -0.277 54.486 54.840 -0.128 0.000 0.817 12 L CB 0.424 42.426 42.059 -0.096 0.000 1.162 12 L HN 0.154 nan 8.230 nan 0.000 0.486 13 A N 1.578 124.383 122.820 -0.025 0.000 1.902 13 A HA -0.047 4.308 4.320 0.058 0.000 0.217 13 A C 1.186 178.807 177.584 0.062 0.000 1.181 13 A CA 1.420 53.469 52.037 0.020 0.000 0.623 13 A CB -0.227 18.780 19.000 0.010 0.000 0.818 13 A HN 0.672 nan 8.150 nan 0.000 0.443 14 M N 0.492 120.109 119.600 0.029 0.000 2.561 14 M HA 0.205 4.720 4.480 0.058 0.000 0.266 14 M C -2.015 174.272 176.300 -0.022 0.000 1.080 14 M CA -1.420 53.904 55.300 0.040 0.000 0.993 14 M CB 1.642 34.257 32.600 0.023 0.000 1.303 14 M HN 0.154 nan 8.290 nan 0.000 0.462 15 P HA -0.019 nan 4.420 nan 0.000 0.231 15 P C 1.214 178.370 177.300 -0.239 0.000 1.168 15 P CA 0.730 63.715 63.100 -0.192 0.000 0.779 15 P CB 0.390 31.905 31.700 -0.309 0.000 0.844 16 L N -0.196 120.889 121.223 -0.231 0.000 2.013 16 L HA -0.231 4.144 4.340 0.058 0.000 0.212 16 L C 3.012 179.806 176.870 -0.127 0.000 1.073 16 L CA 1.775 56.487 54.840 -0.213 0.000 0.753 16 L CB -1.252 40.749 42.059 -0.098 0.000 0.890 16 L HN 0.021 nan 8.230 nan 0.000 0.432 17 Q N -0.593 119.158 119.800 -0.081 0.000 2.045 17 Q HA -0.263 4.112 4.340 0.058 0.000 0.206 17 Q C 2.402 178.364 176.000 -0.065 0.000 0.991 17 Q CA 1.656 57.425 55.803 -0.058 0.000 0.851 17 Q CB -0.104 28.609 28.738 -0.041 0.000 0.911 17 Q HN 0.522 nan 8.270 nan 0.000 0.418 18 Q N -0.222 119.531 119.800 -0.077 0.000 2.020 18 Q HA -0.128 4.247 4.340 0.058 0.000 0.202 18 Q C 2.290 178.250 176.000 -0.067 0.000 0.982 18 Q CA 1.213 56.975 55.803 -0.068 0.000 0.838 18 Q CB -0.724 27.970 28.738 -0.075 0.000 0.899 18 Q HN 0.258 nan 8.270 nan 0.000 0.423 19 V N 1.851 121.707 119.914 -0.096 0.000 2.407 19 V HA -0.253 3.902 4.120 0.058 0.000 0.248 19 V C 2.615 178.672 176.094 -0.062 0.000 1.055 19 V CA 1.981 64.230 62.300 -0.085 0.000 1.049 19 V CB -0.931 30.811 31.823 -0.135 0.000 0.662 19 V HN 0.477 nan 8.190 nan 0.000 0.455 20 S N 1.124 116.784 115.700 -0.067 0.000 2.368 20 S HA -0.137 4.368 4.470 0.058 0.000 0.224 20 S C 2.145 176.726 174.600 -0.032 0.000 1.029 20 S CA 1.278 59.451 58.200 -0.045 0.000 0.988 20 S CB -0.617 62.557 63.200 -0.043 0.000 0.838 20 S HN 0.562 nan 8.310 nan 0.000 0.462 21 A N 2.188 124.986 122.820 -0.037 0.000 1.933 21 A HA 0.270 4.625 4.320 0.058 0.000 0.218 21 A C 2.526 180.095 177.584 -0.025 0.000 1.175 21 A CA 1.824 53.840 52.037 -0.034 0.000 0.628 21 A CB -1.456 17.522 19.000 -0.036 0.000 0.814 21 A HN 0.877 nan 8.150 nan 0.000 0.444 22 A N -0.220 122.589 122.820 -0.019 0.000 1.898 22 A HA -0.139 4.216 4.320 0.058 0.000 0.216 22 A C 2.222 179.813 177.584 0.011 0.000 1.181 22 A CA 1.440 53.476 52.037 -0.002 0.000 0.620 22 A CB -0.449 18.549 19.000 -0.002 0.000 0.819 22 A HN 0.543 nan 8.150 nan 0.000 0.442 23 R N -0.297 120.207 120.500 0.007 0.000 2.096 23 R HA -0.131 4.244 4.340 0.058 0.000 0.235 23 R C 2.072 178.399 176.300 0.046 0.000 1.127 23 R CA 1.610 57.722 56.100 0.021 0.000 0.968 23 R CB -0.255 30.052 30.300 0.011 0.000 0.861 23 R HN 0.678 nan 8.270 nan 0.000 0.440 24 E N 0.216 120.438 120.200 0.036 0.000 2.076 24 E HA -0.093 4.292 4.350 0.058 0.000 0.190 24 E C 2.071 178.719 176.600 0.080 0.000 0.979 24 E CA 0.872 57.311 56.400 0.066 0.000 0.807 24 E CB -0.037 29.646 29.700 -0.028 0.000 0.761 24 E HN 0.330 nan 8.360 nan 0.000 0.454 25 A N 1.446 124.274 122.820 0.013 0.000 1.902 25 A HA -0.162 4.193 4.320 0.058 0.000 0.217 25 A C 2.199 179.833 177.584 0.084 0.000 1.181 25 A CA 1.045 53.094 52.037 0.021 0.000 0.623 25 A CB -0.621 18.386 19.000 0.012 0.000 0.818 25 A HN 0.122 nan 8.150 nan 0.000 0.443 26 L N -0.908 120.358 121.223 0.073 0.000 2.056 26 L HA -0.178 4.197 4.340 0.058 0.000 0.207 26 L C 3.060 179.965 176.870 0.059 0.000 1.078 26 L CA 1.029 55.903 54.840 0.056 0.000 0.749 26 L CB -0.568 41.513 42.059 0.037 0.000 0.901 26 L HN 0.437 nan 8.230 nan 0.000 0.433 27 A N -0.748 122.134 122.820 0.103 0.000 2.070 27 A HA -0.211 4.144 4.320 0.058 0.000 0.220 27 A C 1.366 178.926 177.584 -0.039 0.000 1.159 27 A CA 1.444 53.507 52.037 0.044 0.000 0.656 27 A CB -0.723 18.316 19.000 0.066 0.000 0.800 27 A HN 0.511 nan 8.150 nan 0.000 0.453 28 H N -1.086 117.969 119.070 -0.025 0.000 2.507 28 H HA 0.446 5.035 4.556 0.055 0.000 0.294 28 H C -0.135 175.168 175.328 -0.042 0.000 1.064 28 H CA -0.434 55.599 56.048 -0.026 0.000 1.138 28 H CB -0.227 29.528 29.762 -0.011 0.000 1.515 28 H HN 0.306 nan 8.280 nan 0.000 0.547 29 L N 1.676 122.908 121.223 0.016 0.000 2.417 29 L HA 0.230 4.605 4.340 0.058 0.000 0.268 29 L C -1.841 174.948 176.870 -0.136 0.000 1.158 29 L CA -2.019 52.764 54.840 -0.094 0.000 0.819 29 L CB 0.643 42.621 42.059 -0.135 0.000 1.112 29 L HN 0.027 nan 8.230 nan 0.000 0.458 30 P HA -0.007 nan 4.420 nan 0.000 0.266 30 P C -0.552 176.676 177.300 -0.121 0.000 1.195 30 P CA -0.162 62.854 63.100 -0.141 0.000 0.768 30 P CB 0.335 31.947 31.700 -0.147 0.000 0.838 31 R N -0.343 120.114 120.500 -0.072 0.000 3.387 31 R HA -0.138 4.237 4.340 0.058 0.000 0.254 31 R C -0.508 175.750 176.300 -0.069 0.000 1.006 31 R CA 0.782 56.847 56.100 -0.058 0.000 0.677 31 R CB -2.810 27.467 30.300 -0.038 0.000 1.063 31 R HN 0.484 nan 8.270 nan 0.000 0.453 32 S N -0.594 115.057 115.700 -0.081 0.000 2.564 32 S HA 0.723 5.228 4.470 0.058 0.000 0.274 32 S C -0.435 174.113 174.600 -0.088 0.000 1.124 32 S CA -0.967 57.182 58.200 -0.085 0.000 0.869 32 S CB 3.288 66.433 63.200 -0.091 0.000 1.105 32 S HN 0.357 nan 8.310 nan 0.000 0.472 33 R N 1.505 121.951 120.500 -0.090 0.000 2.538 33 R HA 0.468 4.843 4.340 0.058 0.000 0.292 33 R C -1.343 174.903 176.300 -0.089 0.000 1.008 33 R CA -0.648 55.397 56.100 -0.091 0.000 0.896 33 R CB 1.096 31.346 30.300 -0.084 0.000 1.187 33 R HN 0.741 nan 8.270 nan 0.000 0.440 34 L N 5.153 126.327 121.223 -0.081 0.000 2.455 34 L HA 0.105 4.480 4.340 0.058 0.000 0.272 34 L C -0.059 176.772 176.870 -0.066 0.000 1.174 34 L CA 0.040 54.841 54.840 -0.066 0.000 0.869 34 L CB 1.198 43.229 42.059 -0.046 0.000 1.130 34 L HN 0.650 nan 8.230 nan 0.000 0.474 35 V N 4.739 124.612 119.914 -0.069 0.000 3.151 35 V HA 0.446 4.601 4.120 0.058 0.000 0.241 35 V C 0.583 176.659 176.094 -0.030 0.000 1.173 35 V CA 0.824 63.088 62.300 -0.059 0.000 1.154 35 V CB 0.524 32.295 31.823 -0.086 0.000 0.898 35 V HN 0.916 nan 8.190 nan 0.000 0.473 39 P HA 0.514 nan 4.420 nan 0.000 0.274 39 P C -0.941 176.215 177.300 -0.240 0.000 1.256 39 P CA -0.701 62.306 63.100 -0.155 0.000 0.795 39 P CB 0.227 31.762 31.700 -0.275 0.000 1.038 40 L N 0.874 121.941 121.223 -0.260 0.000 2.312 40 L HA 0.384 4.759 4.340 0.058 0.000 0.281 40 L C -0.542 176.173 176.870 -0.257 0.000 1.070 40 L CA -0.427 54.313 54.840 -0.167 0.000 0.805 40 L CB 0.246 42.247 42.059 -0.097 0.000 1.174 40 L HN 0.336 nan 8.230 nan 0.000 0.434 41 Y N 1.415 121.815 120.300 0.167 0.000 2.462 41 Y HA 0.454 5.030 4.550 0.043 0.000 0.346 41 Y C -0.055 176.050 175.900 0.341 0.000 0.976 41 Y CA -0.818 57.418 58.100 0.228 0.000 1.044 41 Y CB 1.883 40.444 38.460 0.168 0.000 1.230 41 Y HN 0.455 nan 8.280 nan 0.000 0.455 42 R N 2.116 122.956 120.500 0.565 0.000 2.229 42 R HA 0.576 4.951 4.340 0.058 0.000 0.328 42 R C -0.895 175.602 176.300 0.328 0.000 1.009 42 R CA -0.183 56.244 56.100 0.544 0.000 0.864 42 R CB 0.551 31.007 30.300 0.260 0.000 1.085 42 R HN 0.871 nan 8.270 nan 0.000 0.453 43 T N 0.946 115.677 114.554 0.296 0.000 2.906 43 T HA 0.426 4.811 4.350 0.058 0.000 0.295 43 T C -0.884 173.913 174.700 0.162 0.000 1.075 43 T CA -1.247 60.965 62.100 0.187 0.000 1.005 43 T CB 1.666 70.627 68.868 0.154 0.000 1.136 43 T HN 0.325 nan 8.240 nan 0.000 0.498 44 K N 2.684 123.152 120.400 0.112 0.000 2.297 44 K HA 0.370 4.725 4.320 0.058 0.000 0.286 44 K C -2.360 174.292 176.600 0.086 0.000 1.053 44 K CA -2.403 53.947 56.287 0.105 0.000 0.940 44 K CB 0.252 32.799 32.500 0.080 0.000 1.019 44 K HN 0.546 nan 8.250 nan 0.000 0.475 45 P HA 0.116 nan 4.420 nan 0.000 0.271 45 P C -0.174 177.168 177.300 0.070 0.000 1.216 45 P CA -0.196 62.999 63.100 0.159 0.000 0.771 45 P CB 0.668 32.582 31.700 0.356 0.000 0.864 46 L N 2.088 123.310 121.223 -0.001 0.000 2.436 46 L HA 0.594 4.969 4.340 0.058 0.000 0.265 46 L C 1.181 178.102 176.870 0.085 0.000 1.168 46 L CA 0.433 55.308 54.840 0.058 0.000 0.815 46 L CB 0.099 42.200 42.059 0.070 0.000 1.109 46 L HN 0.793 nan 8.230 nan 0.000 0.462 47 G N 1.923 110.777 108.800 0.090 0.000 2.650 47 G HA2 -0.103 3.892 3.960 0.058 0.000 0.686 47 G HA3 -0.103 3.892 3.960 0.058 0.000 0.686 47 G C -1.818 173.134 174.900 0.086 0.000 1.205 47 G CA -0.382 44.775 45.100 0.096 0.000 0.781 47 G HN 0.548 nan 8.290 nan 0.000 0.648 48 P HA -0.034 nan 4.420 nan 0.000 0.219 48 P C 0.864 178.204 177.300 0.065 0.000 1.150 48 P CA 0.923 64.060 63.100 0.062 0.000 0.814 48 P CB 0.192 31.923 31.700 0.051 0.000 0.787 49 Q N 1.469 121.318 119.800 0.081 0.000 2.386 49 Q HA 0.050 4.425 4.340 0.058 0.000 0.282 49 Q C -0.504 175.544 176.000 0.079 0.000 1.050 49 Q CA 0.481 56.334 55.803 0.083 0.000 0.918 49 Q CB -0.134 28.673 28.738 0.115 0.000 1.266 49 Q HN 0.005 nan 8.270 nan 0.000 0.423 50 D N 2.167 122.605 120.400 0.064 0.000 2.274 50 D HA 0.258 4.933 4.640 0.058 0.000 0.239 50 D C -1.099 175.233 176.300 0.054 0.000 1.104 50 D CA -0.145 53.888 54.000 0.055 0.000 0.840 50 D CB 0.354 41.178 40.800 0.040 0.000 1.100 50 D HN 0.509 nan 8.370 nan 0.000 0.477 51 Q N 1.926 121.759 119.800 0.055 0.000 2.648 51 Q HA 0.597 4.971 4.340 0.058 0.000 0.300 51 Q C -2.767 173.241 176.000 0.014 0.000 0.954 51 Q CA -1.999 53.824 55.803 0.034 0.000 0.757 51 Q CB 0.624 29.387 28.738 0.043 0.000 1.482 51 Q HN 0.119 nan 8.270 nan 0.000 0.437 52 P HA 0.063 nan 4.420 nan 0.000 0.268 52 P C -0.880 176.398 177.300 -0.036 0.000 1.208 52 P CA 0.048 63.126 63.100 -0.037 0.000 0.777 52 P CB 0.326 31.984 31.700 -0.069 0.000 0.875 53 D N 0.545 120.967 120.400 0.037 0.000 2.362 53 D HA 0.109 4.784 4.640 0.058 0.000 0.238 53 D C -0.015 176.340 176.300 0.092 0.000 1.212 53 D CA 0.547 54.620 54.000 0.123 0.000 0.902 53 D CB 0.139 41.034 40.800 0.157 0.000 1.180 53 D HN 0.172 nan 8.370 nan 0.000 0.445 54 F N 0.104 120.104 119.950 0.083 0.000 2.399 54 F HA 0.291 4.856 4.527 0.064 0.000 0.328 54 F C 0.287 176.141 175.800 0.090 0.000 1.084 54 F CA -0.985 57.023 58.000 0.013 0.000 1.053 54 F CB 1.078 39.985 39.000 -0.155 0.000 1.209 54 F HN 0.028 nan 8.300 nan 0.000 0.502 55 L N 3.625 124.894 121.223 0.076 0.000 2.280 55 L HA 0.492 4.867 4.340 0.058 0.000 0.287 55 L C -1.338 175.539 176.870 0.012 0.000 1.023 55 L CA -0.394 54.346 54.840 -0.167 0.000 0.819 55 L CB 0.502 42.112 42.059 -0.749 0.000 1.212 55 L HN 0.567 nan 8.230 nan 0.000 0.420 56 N N 3.683 122.453 118.700 0.116 0.000 2.240 56 N HA 0.945 5.720 4.740 0.058 0.000 0.302 56 N C -1.293 174.329 175.510 0.187 0.000 1.106 56 N CA -0.356 52.787 53.050 0.155 0.000 0.778 56 N CB 2.146 40.763 38.487 0.217 0.000 1.431 56 N HN 0.862 nan 8.380 nan 0.000 0.479 57 A N 0.613 123.524 122.820 0.152 0.000 2.609 57 A HA 0.771 5.126 4.320 0.058 0.000 0.291 57 A C -1.687 175.982 177.584 0.142 0.000 1.096 57 A CA -0.510 51.617 52.037 0.151 0.000 0.684 57 A CB 1.169 20.206 19.000 0.063 0.000 1.282 57 A HN 0.368 nan 8.150 nan 0.000 0.412 58 V N 0.417 120.420 119.914 0.147 0.000 2.638 58 V HA 0.624 4.779 4.120 0.058 0.000 0.306 58 V C -0.704 175.473 176.094 0.138 0.000 1.052 58 V CA -0.525 61.862 62.300 0.146 0.000 0.885 58 V CB 1.681 33.600 31.823 0.159 0.000 0.999 58 V HN 0.779 nan 8.190 nan 0.000 0.424 59 V N 3.148 123.138 119.914 0.126 0.000 2.680 59 V HA 0.863 5.018 4.120 0.058 0.000 0.309 59 V C 0.177 176.305 176.094 0.056 0.000 1.052 59 V CA -0.512 61.838 62.300 0.083 0.000 0.908 59 V CB 2.082 33.929 31.823 0.041 0.000 1.001 59 V HN 1.018 nan 8.190 nan 0.000 0.431 60 A N 5.796 128.607 122.820 -0.016 0.000 2.317 60 A HA 0.969 5.324 4.320 0.058 0.000 0.327 60 A C -0.801 176.655 177.584 -0.214 0.000 1.178 60 A CA -0.486 51.401 52.037 -0.251 0.000 0.817 60 A CB 0.935 19.814 19.000 -0.201 0.000 1.189 60 A HN 1.118 nan 8.150 nan 0.000 0.489 61 L N -0.775 120.277 121.223 -0.285 0.000 2.465 61 L HA 0.769 5.144 4.340 0.058 0.000 0.257 61 L C -1.693 175.046 176.870 -0.219 0.000 0.988 61 L CA -1.011 53.714 54.840 -0.191 0.000 0.827 61 L CB 2.231 44.215 42.059 -0.125 0.000 1.397 61 L HN 0.357 nan 8.230 nan 0.000 0.410 62 D N 1.111 121.412 120.400 -0.165 0.000 2.168 62 D HA 0.627 5.302 4.640 0.058 0.000 0.246 62 D C -0.685 175.536 176.300 -0.132 0.000 1.050 62 D CA 0.137 54.041 54.000 -0.159 0.000 0.857 62 D CB 2.390 43.117 40.800 -0.123 0.000 1.169 62 D HN 0.718 nan 8.370 nan 0.000 0.453 63 T N -0.421 114.049 114.554 -0.140 0.000 2.894 63 T HA 0.300 4.685 4.350 0.058 0.000 0.309 63 T C 0.251 174.913 174.700 -0.063 0.000 1.208 63 T CA -0.437 61.608 62.100 -0.092 0.000 1.016 63 T CB 1.325 70.152 68.868 -0.067 0.000 1.192 63 T HN 0.063 nan 8.240 nan 0.000 0.491 64 S N 1.760 117.445 115.700 -0.026 0.000 2.523 64 S HA 0.364 4.869 4.470 0.058 0.000 0.217 64 S C 0.523 175.153 174.600 0.050 0.000 0.996 64 S CA -0.324 57.879 58.200 0.005 0.000 0.921 64 S CB -0.114 63.083 63.200 -0.005 0.000 0.829 64 S HN 0.534 nan 8.310 nan 0.000 0.495 65 L N 4.193 125.451 121.223 0.058 0.000 2.410 65 L HA 0.260 4.635 4.340 0.058 0.000 0.273 65 L C -2.037 174.942 176.870 0.182 0.000 1.152 65 L CA -1.682 53.214 54.840 0.093 0.000 0.855 65 L CB 0.076 42.176 42.059 0.068 0.000 1.129 65 L HN 0.014 nan 8.230 nan 0.000 0.463 66 P HA 0.165 nan 4.420 nan 0.000 0.274 66 P C -2.315 174.970 177.300 -0.026 0.000 1.246 66 P CA -1.547 61.597 63.100 0.074 0.000 0.795 66 P CB 0.315 32.029 31.700 0.024 0.000 1.006 67 P HA -0.233 nan 4.420 nan 0.000 0.217 67 P C 1.626 178.865 177.300 -0.101 0.000 1.162 67 P CA 1.818 64.708 63.100 -0.349 0.000 0.901 67 P CB -0.109 31.300 31.700 -0.485 0.000 0.793 68 E N -0.538 119.618 120.200 -0.072 0.000 2.085 68 E HA -0.265 4.120 4.350 0.058 0.000 0.194 68 E C 2.082 178.696 176.600 0.023 0.000 0.994 68 E CA 1.227 57.615 56.400 -0.021 0.000 0.801 68 E CB -0.249 29.439 29.700 -0.020 0.000 0.743 68 E HN 0.312 nan 8.360 nan 0.000 0.453 69 Q N -0.061 119.768 119.800 0.049 0.000 2.119 69 Q HA -0.154 4.221 4.340 0.058 0.000 0.201 69 Q C 2.346 178.459 176.000 0.188 0.000 0.972 69 Q CA 0.977 56.848 55.803 0.115 0.000 0.847 69 Q CB -0.088 28.725 28.738 0.125 0.000 0.903 69 Q HN 0.268 nan 8.270 nan 0.000 0.433 70 L N 0.762 122.072 121.223 0.145 0.000 2.012 70 L HA -0.184 4.191 4.340 0.058 0.000 0.210 70 L C 2.080 179.039 176.870 0.149 0.000 1.073 70 L CA 1.485 56.421 54.840 0.160 0.000 0.748 70 L CB -0.689 41.475 42.059 0.174 0.000 0.891 70 L HN 0.216 nan 8.230 nan 0.000 0.431 71 L N -0.420 120.860 121.223 0.096 0.000 2.046 71 L HA -0.206 4.169 4.340 0.058 0.000 0.208 71 L C 2.044 178.950 176.870 0.060 0.000 1.077 71 L CA 1.912 56.795 54.840 0.072 0.000 0.747 71 L CB -0.973 41.110 42.059 0.040 0.000 0.896 71 L HN 0.305 nan 8.230 nan 0.000 0.432 72 D N -1.321 119.106 120.400 0.044 0.000 2.149 72 D HA -0.203 4.472 4.640 0.058 0.000 0.198 72 D C 2.037 178.304 176.300 -0.056 0.000 0.990 72 D CA 1.564 55.552 54.000 -0.020 0.000 0.839 72 D CB -0.085 40.681 40.800 -0.057 0.000 0.948 72 D HN 0.538 nan 8.370 nan 0.000 0.460 73 H N -0.738 118.347 119.070 0.025 0.000 2.363 73 H HA -0.039 4.550 4.556 0.055 0.000 0.301 73 H C 2.227 177.571 175.328 0.027 0.000 1.074 73 H CA 2.025 58.088 56.048 0.026 0.000 1.354 73 H CB -0.039 29.741 29.762 0.031 0.000 1.397 73 H HN 0.171 nan 8.280 nan 0.000 0.516 74 T N -1.114 113.531 114.554 0.151 0.000 2.777 74 T HA -0.180 4.205 4.350 0.058 0.000 0.266 74 T C 1.829 176.565 174.700 0.061 0.000 1.040 74 T CA 1.242 63.401 62.100 0.098 0.000 1.141 74 T CB -0.210 68.712 68.868 0.090 0.000 0.868 74 T HN 0.386 nan 8.240 nan 0.000 0.444 75 Q N 1.135 120.962 119.800 0.044 0.000 2.124 75 Q HA 0.057 4.432 4.340 0.058 0.000 0.202 75 Q C 2.828 178.831 176.000 0.006 0.000 0.977 75 Q CA 1.314 57.130 55.803 0.021 0.000 0.850 75 Q CB -0.494 28.251 28.738 0.011 0.000 0.901 75 Q HN 0.734 nan 8.270 nan 0.000 0.429 76 A N 1.163 123.980 122.820 -0.005 0.000 1.908 76 A HA -0.189 4.166 4.320 0.058 0.000 0.218 76 A C 2.049 179.635 177.584 0.003 0.000 1.181 76 A CA 1.217 53.242 52.037 -0.020 0.000 0.627 76 A CB -0.623 18.341 19.000 -0.060 0.000 0.818 76 A HN 0.294 nan 8.150 nan 0.000 0.445 77 I N -0.432 120.153 120.570 0.026 0.000 2.179 77 I HA -0.269 3.936 4.170 0.058 0.000 0.242 77 I C 2.527 178.651 176.117 0.012 0.000 1.088 77 I CA 1.680 62.995 61.300 0.025 0.000 1.357 77 I CB -0.555 37.470 38.000 0.041 0.000 1.051 77 I HN 0.436 nan 8.210 nan 0.000 0.409 78 E N 0.583 120.791 120.200 0.014 0.000 2.038 78 E HA -0.294 4.091 4.350 0.058 0.000 0.195 78 E C 2.289 178.887 176.600 -0.004 0.000 1.000 78 E CA 1.290 57.693 56.400 0.006 0.000 0.803 78 E CB -0.265 29.442 29.700 0.011 0.000 0.750 78 E HN 0.361 nan 8.360 nan 0.000 0.448 79 R N 0.874 121.371 120.500 -0.005 0.000 2.083 79 R HA -0.172 4.203 4.340 0.058 0.000 0.237 79 R C 1.962 178.255 176.300 -0.012 0.000 1.137 79 R CA 1.720 57.813 56.100 -0.011 0.000 0.951 79 R CB -0.064 30.228 30.300 -0.013 0.000 0.851 79 R HN 0.114 nan 8.270 nan 0.000 0.434 80 N N 0.719 119.413 118.700 -0.010 0.000 2.104 80 N HA -0.189 4.586 4.740 0.058 0.000 0.190 80 N C 1.730 177.233 175.510 -0.013 0.000 1.024 80 N CA 1.514 54.557 53.050 -0.011 0.000 0.853 80 N CB -0.291 38.191 38.487 -0.008 0.000 1.008 80 N HN 0.437 nan 8.380 nan 0.000 0.424 81 Q N -0.508 119.284 119.800 -0.013 0.000 2.123 81 Q HA 0.044 4.419 4.340 0.058 0.000 0.199 81 Q C 2.095 178.083 176.000 -0.020 0.000 0.966 81 Q CA 1.225 57.018 55.803 -0.018 0.000 0.845 81 Q CB -0.158 28.569 28.738 -0.019 0.000 0.907 81 Q HN 0.427 nan 8.270 nan 0.000 0.439 82 G N 0.802 109.590 108.800 -0.019 0.000 2.396 82 G HA2 -0.179 3.816 3.960 0.058 0.000 0.214 82 G HA3 -0.179 3.816 3.960 0.058 0.000 0.214 82 G C 1.497 176.385 174.900 -0.020 0.000 1.166 82 G CA -0.014 45.073 45.100 -0.022 0.000 0.793 82 G HN 0.053 nan 8.290 nan 0.000 0.533 83 R N 0.421 120.912 120.500 -0.017 0.000 2.094 83 R HA -0.091 4.284 4.340 0.058 0.000 0.239 83 R C 2.691 178.983 176.300 -0.012 0.000 1.137 83 R CA 1.208 57.300 56.100 -0.014 0.000 0.943 83 R CB -1.323 28.970 30.300 -0.012 0.000 0.850 83 R HN 0.315 nan 8.270 nan 0.000 0.433 84 V N 1.206 121.112 119.914 -0.013 0.000 2.546 84 V HA -0.237 3.918 4.120 0.058 0.000 0.254 84 V C 1.947 178.033 176.094 -0.012 0.000 1.076 84 V CA 1.839 64.132 62.300 -0.012 0.000 1.087 84 V CB -0.499 31.315 31.823 -0.014 0.000 0.674 84 V HN 0.345 nan 8.190 nan 0.000 0.470 85 R N -0.806 119.685 120.500 -0.014 0.000 2.362 85 R HA 0.177 4.552 4.340 0.058 0.000 0.227 85 R C 0.438 176.731 176.300 -0.011 0.000 0.905 85 R CA -0.329 55.763 56.100 -0.014 0.000 1.067 85 R CB 0.247 30.535 30.300 -0.019 0.000 1.078 85 R HN 0.149 nan 8.270 nan 0.000 0.516 86 K N 1.943 122.337 120.400 -0.010 0.000 3.077 86 K HA -0.206 4.149 4.320 0.058 0.000 0.264 86 K C -0.426 176.169 176.600 -0.009 0.000 1.008 86 K CA 0.729 57.012 56.287 -0.007 0.000 0.740 86 K CB -1.558 30.940 32.500 -0.002 0.000 1.273 86 K HN 0.579 nan 8.250 nan 0.000 0.477 87 E N 1.410 121.599 120.200 -0.017 0.000 2.765 87 E HA -0.138 4.247 4.350 0.058 0.000 0.256 87 E C -0.176 176.408 176.600 -0.028 0.000 0.935 87 E CA 0.399 56.784 56.400 -0.026 0.000 0.954 87 E CB 0.550 30.228 29.700 -0.036 0.000 0.908 87 E HN 0.007 nan 8.360 nan 0.000 0.500 88 Q N 3.908 123.696 119.800 -0.020 0.000 2.286 88 Q HA 0.041 4.415 4.340 0.058 0.000 0.257 88 Q C 0.723 176.678 176.000 -0.075 0.000 0.941 88 Q CA 0.056 55.854 55.803 -0.009 0.000 0.912 88 Q CB 1.412 30.172 28.738 0.036 0.000 1.192 88 Q HN 0.677 nan 8.270 nan 0.000 0.410 89 R N 2.271 122.680 120.500 -0.152 0.000 2.081 89 R HA -0.131 4.244 4.340 0.058 0.000 0.235 89 R C 0.134 176.055 176.300 -0.632 0.000 1.131 89 R CA 1.452 57.287 56.100 -0.441 0.000 0.960 89 R CB 0.176 30.108 30.300 -0.613 0.000 0.856 89 R HN 0.584 nan 8.270 nan 0.000 0.436 90 W N 0.572 121.886 121.300 0.023 0.000 2.960 90 W HA 0.430 5.129 4.660 0.065 0.000 0.442 90 W C 0.306 176.837 176.519 0.020 0.000 0.774 90 W CA -0.402 56.958 57.345 0.025 0.000 2.207 90 W CB 0.568 30.041 29.460 0.022 0.000 1.159 90 W HN 0.188 nan 8.180 nan 0.000 0.845 91 G N -0.080 108.771 108.800 0.086 0.000 2.975 91 G HA2 0.603 4.598 3.960 0.058 0.000 0.291 91 G HA3 0.603 4.598 3.960 0.058 0.000 0.291 91 G C -2.826 172.076 174.900 0.003 0.000 1.334 91 G CA -1.454 43.681 45.100 0.059 0.000 0.843 91 G HN -0.375 nan 8.290 nan 0.000 0.548 92 P HA 0.292 nan 4.420 nan 0.000 0.267 92 P C -0.467 176.778 177.300 -0.092 0.000 1.200 92 P CA -0.141 62.906 63.100 -0.089 0.000 0.772 92 P CB 0.531 32.169 31.700 -0.102 0.000 0.855 93 R N 1.746 122.171 120.500 -0.125 0.000 2.234 93 R HA 0.234 4.609 4.340 0.058 0.000 0.324 93 R C 0.875 177.125 176.300 -0.085 0.000 1.054 93 R CA 0.375 56.437 56.100 -0.063 0.000 0.912 93 R CB -0.516 29.817 30.300 0.056 0.000 1.030 93 R HN 0.429 nan 8.270 nan 0.000 0.455 94 T N 3.226 117.745 114.554 -0.058 0.000 2.668 94 T HA -0.025 4.360 4.350 0.058 0.000 0.262 94 T C -0.062 174.612 174.700 -0.044 0.000 1.045 94 T CA 1.178 63.244 62.100 -0.056 0.000 1.152 94 T CB -0.155 68.688 68.868 -0.041 0.000 0.864 94 T HN 0.401 nan 8.240 nan 0.000 0.419 95 L N 0.840 122.053 121.223 -0.016 0.000 2.614 95 L HA 0.504 4.879 4.340 0.058 0.000 0.264 95 L C -2.417 174.468 176.870 0.025 0.000 0.940 95 L CA -0.698 54.143 54.840 0.002 0.000 0.903 95 L CB 2.376 44.430 42.059 -0.008 0.000 1.306 95 L HN -0.067 nan 8.230 nan 0.000 0.410 96 D N 4.438 124.868 120.400 0.050 0.000 2.492 96 D HA 0.557 5.232 4.640 0.058 0.000 0.248 96 D C -1.494 174.836 176.300 0.049 0.000 1.101 96 D CA -0.060 53.973 54.000 0.054 0.000 0.840 96 D CB 1.336 42.179 40.800 0.073 0.000 1.209 96 D HN 0.566 nan 8.370 nan 0.000 0.524 97 L N 3.587 124.840 121.223 0.050 0.000 2.318 97 L HA 0.444 4.819 4.340 0.058 0.000 0.277 97 L C -0.733 176.179 176.870 0.070 0.000 1.008 97 L CA -0.915 53.958 54.840 0.056 0.000 0.846 97 L CB 1.393 43.486 42.059 0.056 0.000 1.220 97 L HN 0.298 nan 8.230 nan 0.000 0.423 98 D N 4.024 124.461 120.400 0.062 0.000 2.233 98 D HA 0.407 5.082 4.640 0.058 0.000 0.240 98 D C 0.137 176.500 176.300 0.105 0.000 1.074 98 D CA -0.190 53.863 54.000 0.089 0.000 0.838 98 D CB 2.431 43.224 40.800 -0.011 0.000 1.124 98 D HN 0.277 nan 8.370 nan 0.000 0.475 99 I N 3.235 123.895 120.570 0.149 0.000 2.421 99 I HA 0.028 4.233 4.170 0.058 0.000 0.291 99 I C 1.671 177.898 176.117 0.182 0.000 1.089 99 I CA -0.034 61.362 61.300 0.160 0.000 1.354 99 I CB 0.534 38.634 38.000 0.167 0.000 1.413 99 I HN 0.276 nan 8.210 nan 0.000 0.513 100 M N 6.008 125.710 119.600 0.171 0.000 2.134 100 M HA 0.133 4.648 4.480 0.058 0.000 0.262 100 M C 0.220 176.643 176.300 0.206 0.000 1.076 100 M CA 1.473 56.873 55.300 0.166 0.000 1.143 100 M CB 0.136 32.821 32.600 0.142 0.000 1.346 100 M HN 0.400 nan 8.290 nan 0.000 0.421 101 L N -1.557 119.822 121.223 0.260 0.000 2.434 101 L HA 0.398 4.773 4.340 0.058 0.000 0.260 101 L C -1.615 175.424 176.870 0.283 0.000 0.983 101 L CA -0.900 54.108 54.840 0.280 0.000 0.820 101 L CB 2.365 44.621 42.059 0.329 0.000 1.361 101 L HN -0.008 nan 8.230 nan 0.000 0.410 102 Y N 1.738 122.114 120.300 0.126 0.000 2.488 102 Y HA 0.572 5.149 4.550 0.046 0.000 0.330 102 Y C 0.615 176.559 175.900 0.074 0.000 1.013 102 Y CA 0.410 58.558 58.100 0.080 0.000 1.304 102 Y CB 1.098 39.595 38.460 0.061 0.000 1.098 102 Y HN 0.821 nan 8.280 nan 0.000 0.498 103 G N 4.309 113.041 108.800 -0.114 0.000 2.574 103 G HA2 -0.344 3.651 3.960 0.058 0.000 0.286 103 G HA3 -0.344 3.651 3.960 0.058 0.000 0.286 103 G C 0.124 175.073 174.900 0.081 0.000 1.212 103 G CA 0.589 45.663 45.100 -0.043 0.000 0.979 103 G HN 0.872 nan 8.290 nan 0.000 0.557 104 D N 0.823 121.277 120.400 0.090 0.000 2.670 104 D HA 0.206 4.881 4.640 0.058 0.000 0.255 104 D C 0.480 176.849 176.300 0.115 0.000 1.286 104 D CA 0.015 54.076 54.000 0.101 0.000 0.830 104 D CB -0.036 40.805 40.800 0.068 0.000 1.065 104 D HN 0.714 nan 8.370 nan 0.000 0.486 105 Q N -0.036 119.856 119.800 0.155 0.000 2.214 105 Q HA 0.544 4.919 4.340 0.058 0.000 0.251 105 Q C -0.523 175.551 176.000 0.125 0.000 0.936 105 Q CA -1.004 54.886 55.803 0.146 0.000 0.894 105 Q CB 2.948 31.805 28.738 0.198 0.000 1.252 105 Q HN -0.021 nan 8.270 nan 0.000 0.448 106 V N 3.235 123.198 119.914 0.081 0.000 2.334 106 V HA 0.290 4.445 4.120 0.058 0.000 0.281 106 V C -0.579 175.533 176.094 0.031 0.000 1.016 106 V CA -0.538 61.796 62.300 0.056 0.000 0.832 106 V CB 0.999 32.846 31.823 0.041 0.000 0.999 106 V HN 0.604 nan 8.190 nan 0.000 0.439 107 I N 5.488 126.069 120.570 0.019 0.000 2.362 107 I HA 0.518 4.723 4.170 0.058 0.000 0.289 107 I C -0.035 176.073 176.117 -0.015 0.000 0.994 107 I CA -0.571 60.717 61.300 -0.020 0.000 1.158 107 I CB 1.646 39.603 38.000 -0.071 0.000 1.315 107 I HN 0.564 nan 8.210 nan 0.000 0.451 108 K N 4.973 125.361 120.400 -0.019 0.000 2.640 108 K HA 0.505 4.860 4.320 0.058 0.000 0.245 108 K C -0.244 176.344 176.600 -0.021 0.000 0.962 108 K CA -0.484 55.793 56.287 -0.017 0.000 0.896 108 K CB 2.429 34.922 32.500 -0.012 0.000 1.147 108 K HN 0.780 nan 8.250 nan 0.000 0.445 109 T N -2.491 112.049 114.554 -0.023 0.000 2.669 109 T HA 0.202 4.587 4.350 0.058 0.000 0.283 109 T C 0.572 175.261 174.700 -0.019 0.000 1.019 109 T CA -0.603 61.483 62.100 -0.023 0.000 1.039 109 T CB 0.901 69.752 68.868 -0.028 0.000 1.374 109 T HN 0.405 nan 8.240 nan 0.000 0.523 110 D N -0.402 119.988 120.400 -0.017 0.000 2.310 110 D HA -0.013 4.662 4.640 0.058 0.000 0.212 110 D C 1.540 177.833 176.300 -0.012 0.000 0.965 110 D CA 0.722 54.714 54.000 -0.014 0.000 0.879 110 D CB -0.112 40.681 40.800 -0.012 0.000 0.921 110 D HN 0.588 nan 8.370 nan 0.000 0.510 111 R N -1.396 119.097 120.500 -0.012 0.000 2.419 111 R HA 0.344 4.719 4.340 0.058 0.000 0.235 111 R C -0.490 175.809 176.300 -0.002 0.000 0.899 111 R CA -0.429 55.668 56.100 -0.005 0.000 1.048 111 R CB 0.898 31.195 30.300 -0.005 0.000 1.182 111 R HN 0.048 nan 8.270 nan 0.000 0.544 112 L N -0.210 121.007 121.223 -0.009 0.000 2.388 112 L HA 0.456 4.831 4.340 0.058 0.000 0.264 112 L C -0.894 175.971 176.870 -0.008 0.000 0.998 112 L CA -0.350 54.487 54.840 -0.005 0.000 0.817 112 L CB 2.456 44.502 42.059 -0.022 0.000 1.338 112 L HN -0.224 nan 8.230 nan 0.000 0.414 113 T N 4.376 118.932 114.554 0.003 0.000 3.050 113 T HA 0.731 5.116 4.350 0.058 0.000 0.310 113 T C -1.253 173.460 174.700 0.022 0.000 0.978 113 T CA -0.147 61.955 62.100 0.003 0.000 1.013 113 T CB 0.080 68.945 68.868 -0.005 0.000 1.000 113 T HN 0.358 nan 8.240 nan 0.000 0.447 114 I N 6.260 126.850 120.570 0.034 0.000 2.569 114 I HA 0.410 4.615 4.170 0.058 0.000 0.290 114 I C -2.414 173.745 176.117 0.070 0.000 1.088 114 I CA -2.754 58.590 61.300 0.073 0.000 1.047 114 I CB 2.824 40.883 38.000 0.098 0.000 1.237 114 I HN 0.384 nan 8.210 nan 0.000 0.421 115 P HA -0.073 nan 4.420 nan 0.000 0.267 115 P C -0.404 176.935 177.300 0.064 0.000 1.200 115 P CA 0.119 63.266 63.100 0.078 0.000 0.772 115 P CB 0.265 31.979 31.700 0.022 0.000 0.855 116 H N 3.084 122.147 119.070 -0.011 0.000 3.094 116 H HA -0.125 4.505 4.556 0.123 0.000 0.320 116 H C 0.970 176.227 175.328 -0.117 0.000 1.000 116 H CA 0.438 56.453 56.048 -0.054 0.000 1.413 116 H CB 0.381 30.077 29.762 -0.110 0.000 1.405 116 H HN 0.528 nan 8.280 nan 0.000 0.586 117 Y N 3.137 123.228 120.300 -0.348 0.000 2.241 117 Y HA -0.077 4.524 4.550 0.086 0.000 0.286 117 Y C 1.846 177.722 175.900 -0.040 0.000 1.166 117 Y CA 1.238 59.227 58.100 -0.185 0.000 1.203 117 Y CB -0.469 37.857 38.460 -0.223 0.000 0.977 117 Y HN 0.520 nan 8.280 nan 0.000 0.529 118 G N 0.283 108.686 108.800 -0.662 0.000 3.088 118 G HA2 0.037 4.032 3.960 0.058 0.000 0.217 118 G HA3 0.037 4.032 3.960 0.058 0.000 0.217 118 G C 1.200 175.963 174.900 -0.227 0.000 1.159 118 G CA 0.353 45.222 45.100 -0.384 0.000 0.760 118 G HN 0.414 nan 8.290 nan 0.000 0.550 119 L N 1.143 122.276 121.223 -0.150 0.000 1.997 119 L HA -0.082 4.293 4.340 0.058 0.000 0.216 119 L C 2.372 179.087 176.870 -0.257 0.000 1.074 119 L CA 1.946 56.655 54.840 -0.217 0.000 0.763 119 L CB -0.355 41.605 42.059 -0.165 0.000 0.890 119 L HN 0.117 nan 8.230 nan 0.000 0.434 120 K N -1.058 119.171 120.400 -0.284 0.000 2.555 120 K HA 0.067 4.422 4.320 0.058 0.000 0.193 120 K C 1.328 177.829 176.600 -0.165 0.000 1.032 120 K CA 0.675 56.803 56.287 -0.265 0.000 1.004 120 K CB -0.086 32.231 32.500 -0.304 0.000 0.804 120 K HN 0.499 nan 8.250 nan 0.000 0.496 121 A N 0.817 123.536 122.820 -0.167 0.000 2.508 121 A HA 0.152 4.507 4.320 0.058 0.000 0.250 121 A C 0.156 177.629 177.584 -0.185 0.000 1.208 121 A CA -0.293 51.669 52.037 -0.125 0.000 0.960 121 A CB 0.447 19.404 19.000 -0.071 0.000 1.099 121 A HN 0.037 nan 8.150 nan 0.000 0.542 122 R N 1.375 121.675 120.500 -0.332 0.000 2.246 122 R HA 0.194 4.569 4.340 0.058 0.000 0.332 122 R C 0.834 176.812 176.300 -0.537 0.000 0.974 122 R CA -0.271 55.448 56.100 -0.635 0.000 0.837 122 R CB 1.009 30.607 30.300 -1.169 0.000 1.145 122 R HN 0.456 nan 8.270 nan 0.000 0.467 123 E N 4.796 124.818 120.200 -0.297 0.000 2.153 123 E HA -0.216 4.169 4.350 0.058 0.000 0.194 123 E C 1.104 177.668 176.600 -0.060 0.000 0.988 123 E CA 1.566 57.946 56.400 -0.033 0.000 0.811 123 E CB -0.261 29.410 29.700 -0.049 0.000 0.746 123 E HN 0.683 nan 8.360 nan 0.000 0.466 124 F N -0.653 119.269 119.950 -0.046 0.000 2.699 124 F HA 0.266 4.795 4.527 0.003 0.000 0.298 124 F C 2.240 178.020 175.800 -0.033 0.000 1.154 124 F CA 0.357 58.321 58.000 -0.059 0.000 1.457 124 F CB -0.388 38.574 39.000 -0.065 0.000 1.106 124 F HN -0.136 nan 8.300 nan 0.000 0.585 125 M N -0.289 119.151 119.600 -0.267 0.000 2.800 125 M HA 0.161 4.676 4.480 0.058 0.000 0.257 125 M C 1.992 178.244 176.300 -0.079 0.000 1.309 125 M CA 0.581 55.794 55.300 -0.145 0.000 1.202 125 M CB -0.038 32.386 32.600 -0.294 0.000 1.273 125 M HN 0.205 nan 8.290 nan 0.000 0.528 126 L N -0.889 120.273 121.223 -0.102 0.000 2.027 126 L HA -0.193 4.182 4.340 0.058 0.000 0.206 126 L C 2.304 179.104 176.870 -0.116 0.000 1.074 126 L CA 1.524 56.314 54.840 -0.083 0.000 0.745 126 L CB -0.722 41.276 42.059 -0.101 0.000 0.898 126 L HN 0.207 nan 8.230 nan 0.000 0.433 127 Y N -0.163 120.050 120.300 -0.146 0.000 2.145 127 Y HA -0.146 4.431 4.550 0.046 0.000 0.286 127 Y C -0.132 175.714 175.900 -0.090 0.000 1.145 127 Y CA 1.408 59.410 58.100 -0.163 0.000 1.148 127 Y CB -1.918 36.354 38.460 -0.313 0.000 0.981 127 Y HN 0.182 nan 8.280 nan 0.000 0.507 128 P HA -0.166 nan 4.420 nan 0.000 0.218 128 P C 1.726 179.097 177.300 0.118 0.000 1.149 128 P CA 1.133 64.378 63.100 0.242 0.000 0.817 128 P CB -0.036 31.841 31.700 0.295 0.000 0.785 129 L N -0.076 121.160 121.223 0.023 0.000 2.046 129 L HA -0.077 4.298 4.340 0.058 0.000 0.208 129 L C 2.179 178.978 176.870 -0.118 0.000 1.077 129 L CA 2.015 56.809 54.840 -0.077 0.000 0.747 129 L CB -1.503 40.469 42.059 -0.145 0.000 0.896 129 L HN -0.118 nan 8.230 nan 0.000 0.432 130 A N -1.108 121.643 122.820 -0.116 0.000 2.015 130 A HA -0.178 4.177 4.320 0.058 0.000 0.219 130 A C 1.950 179.502 177.584 -0.053 0.000 1.163 130 A CA 1.601 53.559 52.037 -0.133 0.000 0.646 130 A CB -0.698 18.186 19.000 -0.193 0.000 0.806 130 A HN 0.539 nan 8.150 nan 0.000 0.448 131 D N 0.174 120.586 120.400 0.021 0.000 2.144 131 D HA -0.129 4.546 4.640 0.058 0.000 0.199 131 D C 1.809 178.136 176.300 0.046 0.000 0.984 131 D CA 1.803 55.843 54.000 0.067 0.000 0.834 131 D CB -0.195 40.694 40.800 0.149 0.000 0.955 131 D HN 0.766 nan 8.370 nan 0.000 0.465 132 I N -3.305 117.290 120.570 0.043 0.000 3.941 132 I HA 0.370 4.575 4.170 0.058 0.000 0.321 132 I C 0.694 176.833 176.117 0.036 0.000 1.284 132 I CA -0.071 61.264 61.300 0.059 0.000 1.226 132 I CB 0.608 38.678 38.000 0.117 0.000 1.045 132 I HN -0.185 nan 8.210 nan 0.000 0.420 133 A N 2.544 125.337 122.820 -0.046 0.000 3.365 133 A HA 0.482 4.837 4.320 0.058 0.000 0.258 133 A C -1.718 175.775 177.584 -0.153 0.000 0.964 133 A CA -0.751 51.224 52.037 -0.103 0.000 0.988 133 A CB -0.288 18.568 19.000 -0.240 0.000 1.193 133 A HN 0.130 nan 8.150 nan 0.000 0.508 134 P HA -0.160 nan 4.420 nan 0.000 0.218 134 P C 0.043 177.262 177.300 -0.135 0.000 1.148 134 P CA 1.311 64.342 63.100 -0.116 0.000 0.822 134 P CB 0.229 31.887 31.700 -0.071 0.000 0.784 135 D N -0.447 119.881 120.400 -0.120 0.000 2.358 135 D HA 0.112 4.787 4.640 0.058 0.000 0.224 135 D C 0.895 177.099 176.300 -0.160 0.000 1.123 135 D CA -0.301 53.627 54.000 -0.120 0.000 0.833 135 D CB -0.081 40.671 40.800 -0.079 0.000 0.946 135 D HN 0.236 nan 8.370 nan 0.000 0.505 136 L N 0.969 122.055 121.223 -0.229 0.000 2.483 136 L HA 0.152 4.527 4.340 0.058 0.000 0.276 136 L C -0.371 176.268 176.870 -0.385 0.000 1.213 136 L CA 0.209 54.870 54.840 -0.299 0.000 0.843 136 L CB 0.518 42.328 42.059 -0.415 0.000 1.107 136 L HN -0.164 nan 8.230 nan 0.000 0.487 137 I N 4.193 124.573 120.570 -0.317 0.000 2.447 137 I HA 0.252 4.457 4.170 0.058 0.000 0.287 137 I C -0.583 175.402 176.117 -0.220 0.000 1.023 137 I CA -0.591 60.544 61.300 -0.274 0.000 1.083 137 I CB 1.394 39.325 38.000 -0.115 0.000 1.245 137 I HN 0.392 nan 8.210 nan 0.000 0.434 138 F N 6.789 126.717 119.950 -0.036 0.000 2.490 138 F HA 0.172 4.721 4.527 0.037 0.000 0.336 138 F C -1.151 174.647 175.800 -0.003 0.000 1.178 138 F CA -1.375 56.612 58.000 -0.022 0.000 1.301 138 F CB -0.290 38.693 39.000 -0.029 0.000 1.175 138 F HN 0.351 nan 8.300 nan 0.000 0.593 139 P HA -0.197 nan 4.420 nan 0.000 0.217 139 P C 0.671 178.032 177.300 0.102 0.000 1.148 139 P CA 1.740 64.919 63.100 0.133 0.000 0.828 139 P CB -0.074 31.697 31.700 0.119 0.000 0.783 140 D N -2.455 118.012 120.400 0.111 0.000 2.363 140 D HA 0.075 4.750 4.640 0.058 0.000 0.226 140 D C 1.443 177.787 176.300 0.073 0.000 1.020 140 D CA 0.847 54.890 54.000 0.071 0.000 0.892 140 D CB -0.868 39.958 40.800 0.043 0.000 0.900 140 D HN 0.237 nan 8.370 nan 0.000 0.531 141 G N -0.101 108.756 108.800 0.094 0.000 2.213 141 G HA2 -0.310 3.685 3.960 0.058 0.000 0.236 141 G HA3 -0.310 3.685 3.960 0.058 0.000 0.236 141 G C 0.038 174.981 174.900 0.071 0.000 0.991 141 G CA 0.073 45.212 45.100 0.064 0.000 0.629 141 G HN 0.598 nan 8.290 nan 0.000 0.517 142 E N 1.506 121.783 120.200 0.129 0.000 2.331 142 E HA 0.548 4.933 4.350 0.058 0.000 0.272 142 E C 0.943 177.621 176.600 0.130 0.000 1.036 142 E CA 0.149 56.632 56.400 0.138 0.000 0.864 142 E CB 0.588 30.392 29.700 0.173 0.000 1.035 142 E HN 0.502 nan 8.360 nan 0.000 0.408 143 S N 3.833 119.547 115.700 0.022 0.000 2.601 143 S HA 0.060 4.564 4.470 0.058 0.000 0.271 143 S C 0.925 175.443 174.600 -0.137 0.000 1.305 143 S CA -0.850 57.282 58.200 -0.113 0.000 1.022 143 S CB 1.373 64.516 63.200 -0.095 0.000 0.940 143 S HN 0.660 nan 8.310 nan 0.000 0.525 144 L N 2.790 123.783 121.223 -0.382 0.000 2.083 144 L HA -0.054 4.321 4.340 0.058 0.000 0.209 144 L C 2.599 179.383 176.870 -0.143 0.000 1.083 144 L CA 2.529 57.176 54.840 -0.321 0.000 0.752 144 L CB -1.555 40.212 42.059 -0.487 0.000 0.899 144 L HN 1.011 nan 8.230 nan 0.000 0.433 145 S N -1.475 114.135 115.700 -0.150 0.000 2.370 145 S HA -0.184 4.321 4.470 0.058 0.000 0.226 145 S C 1.846 176.403 174.600 -0.072 0.000 1.033 145 S CA 1.163 59.296 58.200 -0.113 0.000 1.011 145 S CB -0.626 62.516 63.200 -0.096 0.000 0.852 145 S HN 0.527 nan 8.310 nan 0.000 0.457 146 E N 0.522 120.696 120.200 -0.043 0.000 2.107 146 E HA -0.039 4.346 4.350 0.058 0.000 0.191 146 E C 2.346 178.947 176.600 0.001 0.000 0.982 146 E CA 0.771 57.163 56.400 -0.015 0.000 0.809 146 E CB -0.867 28.833 29.700 0.001 0.000 0.756 146 E HN 0.649 nan 8.360 nan 0.000 0.459 147 C N 0.620 119.940 119.300 0.035 0.000 2.422 147 C HA -0.031 4.464 4.460 0.058 0.000 0.279 147 C C 2.702 177.684 174.990 -0.013 0.000 1.305 147 C CA 0.323 59.372 59.018 0.052 0.000 1.757 147 C CB -1.166 26.691 27.740 0.196 0.000 1.962 147 C HN 0.351 nan 8.230 nan 0.000 0.499 148 L N 0.406 121.587 121.223 -0.069 0.000 2.131 148 L HA -0.146 4.229 4.340 0.058 0.000 0.210 148 L C 2.650 179.477 176.870 -0.070 0.000 1.092 148 L CA 1.516 56.265 54.840 -0.153 0.000 0.759 148 L CB -0.532 41.365 42.059 -0.270 0.000 0.903 148 L HN 0.402 nan 8.230 nan 0.000 0.435 149 K N -0.155 120.221 120.400 -0.039 0.000 2.209 149 K HA -0.139 4.216 4.320 0.058 0.000 0.204 149 K C 2.075 178.679 176.600 0.007 0.000 1.048 149 K CA 1.031 57.312 56.287 -0.010 0.000 0.940 149 K CB -0.033 32.462 32.500 -0.009 0.000 0.729 149 K HN 0.370 nan 8.250 nan 0.000 0.451 150 R N 0.225 120.727 120.500 0.003 0.000 2.173 150 R HA 0.082 4.457 4.340 0.058 0.000 0.208 150 R C 0.265 176.577 176.300 0.019 0.000 1.035 150 R CA 0.251 56.356 56.100 0.008 0.000 1.004 150 R CB 0.384 30.684 30.300 -0.000 0.000 0.917 150 R HN -0.101 nan 8.270 nan 0.000 0.462 151 V N 2.001 121.934 119.914 0.031 0.000 2.398 151 V HA 0.108 4.263 4.120 0.058 0.000 0.286 151 V C -0.457 175.728 176.094 0.151 0.000 1.026 151 V CA -0.915 61.424 62.300 0.066 0.000 0.868 151 V CB 1.552 33.407 31.823 0.054 0.000 0.982 151 V HN 0.043 nan 8.190 nan 0.000 0.443 152 D N 3.127 123.587 120.400 0.100 0.000 2.329 152 D HA 0.226 4.901 4.640 0.058 0.000 0.246 152 D C 1.153 177.445 176.300 -0.013 0.000 1.111 152 D CA -0.313 53.733 54.000 0.078 0.000 0.941 152 D CB 1.104 41.921 40.800 0.027 0.000 1.169 152 D HN 0.429 nan 8.370 nan 0.000 0.441 153 K N 0.926 121.220 120.400 -0.177 0.000 2.281 153 K HA -0.132 4.223 4.320 0.058 0.000 0.203 153 K C 0.029 176.486 176.600 -0.237 0.000 1.046 153 K CA 0.515 56.511 56.287 -0.486 0.000 0.938 153 K CB -0.231 32.001 32.500 -0.446 0.000 0.737 153 K HN 0.448 nan 8.250 nan 0.000 0.458 154 N N -0.136 118.502 118.700 -0.102 0.000 2.716 154 N HA -0.199 4.576 4.740 0.058 0.000 0.250 154 N C 0.553 176.048 175.510 -0.026 0.000 1.033 154 N CA 1.196 54.224 53.050 -0.037 0.000 0.727 154 N CB -1.560 36.926 38.487 -0.001 0.000 0.950 154 N HN 0.571 nan 8.380 nan 0.000 0.541 155 G N -1.000 107.774 108.800 -0.044 0.000 2.176 155 G HA2 -0.330 3.665 3.960 0.058 0.000 0.253 155 G HA3 -0.330 3.665 3.960 0.058 0.000 0.253 155 G C 0.114 175.004 174.900 -0.017 0.000 0.979 155 G CA 0.274 45.362 45.100 -0.019 0.000 0.641 155 G HN 0.600 nan 8.290 nan 0.000 0.530 156 L N 1.449 122.629 121.223 -0.072 0.000 2.462 156 L HA 0.572 4.947 4.340 0.058 0.000 0.272 156 L C 0.675 177.537 176.870 -0.012 0.000 1.166 156 L CA -0.163 54.637 54.840 -0.066 0.000 0.880 156 L CB 0.858 42.763 42.059 -0.256 0.000 1.142 156 L HN 0.668 nan 8.230 nan 0.000 0.473 157 V N 2.836 122.828 119.914 0.130 0.000 3.130 157 V HA 0.490 4.645 4.120 0.058 0.000 0.310 157 V C -0.136 176.158 176.094 0.333 0.000 1.158 157 V CA -1.231 61.178 62.300 0.181 0.000 1.029 157 V CB 1.686 33.557 31.823 0.080 0.000 1.057 157 V HN 0.734 nan 8.190 nan 0.000 0.436 158 L N 2.357 123.724 121.223 0.240 0.000 2.483 158 L HA 0.143 4.518 4.340 0.058 0.000 0.276 158 L C 0.651 177.601 176.870 0.134 0.000 1.213 158 L CA 0.115 55.023 54.840 0.113 0.000 0.843 158 L CB 0.441 42.510 42.059 0.018 0.000 1.107 158 L HN 0.847 nan 8.230 nan 0.000 0.487 159 W N 0.000 121.276 121.300 -0.039 0.000 2.388 159 W HA 0.000 4.702 4.660 0.069 0.000 0.303 159 W CA 0.000 57.338 57.345 -0.011 0.000 1.226 159 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 159 W HN 0.000 nan 8.180 nan 0.000 0.535