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 1vmf_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMKTFHLT TQSRDEMVDI TSQIETWIRE TGVTNGVAIV SSLHTTAGIT DATA SEQUENCE VNENADPDVK RDMIMRLDEV YPWHHENDRH MEGNTAAHLK TSTVGHAQTL DATA SEQUENCE IISEGRLVLG TWQGVYFCEF DGPRTNRKFV VKLLTD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.368 175.328 0.067 0.000 0.993 -2 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 -2 H CB 0.000 29.807 29.762 0.075 0.000 1.292 -1 H N 2.343 121.238 119.070 -0.292 0.000 2.791 -1 H HA -0.166 4.390 4.556 0.000 0.000 0.302 -1 H C -0.546 174.825 175.328 0.072 0.000 1.198 -1 H CA 1.240 57.184 56.048 -0.173 0.000 1.145 -1 H CB -2.072 27.668 29.762 -0.036 0.000 1.385 -1 H HN 0.733 nan 8.280 nan 0.000 0.409 0 H N -2.815 116.490 119.070 0.392 0.000 2.527 0 H HA -0.166 4.390 4.556 0.000 0.000 0.321 0 H C 0.715 176.475 175.328 0.721 0.000 1.092 0 H CA 1.453 57.857 56.048 0.593 0.000 1.118 0 H CB -1.194 28.719 29.762 0.252 0.000 1.536 0 H HN 0.602 nan 8.280 nan 0.000 0.407 1 M N 0.568 120.609 119.600 0.735 0.000 2.327 1 M HA 0.436 4.916 4.480 0.000 0.000 0.298 1 M C -0.843 175.481 176.300 0.039 0.000 1.065 1 M CA -0.620 54.909 55.300 0.381 0.000 0.916 1 M CB 2.138 34.886 32.600 0.246 0.000 1.630 1 M HN 0.260 nan 8.290 nan 0.000 0.442 2 K N 2.591 122.743 120.400 -0.414 0.000 2.468 2 K HA 0.548 4.868 4.320 0.000 0.000 0.252 2 K C -1.563 174.647 176.600 -0.649 0.000 0.932 2 K CA -0.504 55.318 56.287 -0.775 0.000 0.794 2 K CB 2.360 33.830 32.500 -1.718 0.000 1.241 2 K HN 0.696 nan 8.250 nan 0.000 0.428 3 T N 3.757 117.933 114.554 -0.629 0.000 2.799 3 T HA 0.440 4.791 4.350 0.000 0.000 0.286 3 T C -0.828 173.288 174.700 -0.973 0.000 0.973 3 T CA -0.188 61.545 62.100 -0.611 0.000 1.035 3 T CB 0.093 68.708 68.868 -0.422 0.000 0.932 3 T HN 0.266 nan 8.240 nan 0.000 0.469 4 F N 1.947 121.326 119.950 -0.952 0.000 2.492 4 F HA 0.442 4.969 4.527 0.001 0.000 0.327 4 F C 0.938 176.139 175.800 -1.000 0.000 1.079 4 F CA -0.937 56.479 58.000 -0.973 0.000 0.967 4 F CB 1.430 39.571 39.000 -1.432 0.000 1.169 4 F HN 0.493 nan 8.300 nan 0.000 0.472 5 H N 3.457 122.404 119.070 -0.204 0.000 2.538 5 H HA 0.656 5.212 4.556 0.001 0.000 0.353 5 H C -0.958 174.315 175.328 -0.091 0.000 1.109 5 H CA -0.679 55.289 56.048 -0.134 0.000 1.192 5 H CB 2.268 31.965 29.762 -0.109 0.000 1.555 5 H HN 0.407 nan 8.280 nan 0.000 0.518 6 L N 1.517 122.726 121.223 -0.023 0.000 2.409 6 L HA 0.369 4.709 4.340 0.000 0.000 0.262 6 L C -0.139 176.700 176.870 -0.051 0.000 0.992 6 L CA -0.703 54.092 54.840 -0.074 0.000 0.817 6 L CB 2.643 44.545 42.059 -0.262 0.000 1.350 6 L HN 0.498 nan 8.230 nan 0.000 0.411 7 T N 0.500 115.037 114.554 -0.028 0.000 2.779 7 T HA 0.482 4.832 4.350 0.000 0.000 0.280 7 T C -0.041 174.653 174.700 -0.011 0.000 0.987 7 T CA -0.496 61.596 62.100 -0.014 0.000 0.966 7 T CB 1.479 70.345 68.868 -0.003 0.000 0.933 7 T HN 0.704 nan 8.240 nan 0.000 0.442 8 T N 0.992 115.546 114.554 0.001 0.000 2.929 8 T HA 0.420 4.770 4.350 0.000 0.000 0.284 8 T C 0.784 175.490 174.700 0.010 0.000 1.014 8 T CA -0.790 61.320 62.100 0.018 0.000 1.051 8 T CB 1.769 70.666 68.868 0.048 0.000 1.028 8 T HN 0.281 nan 8.240 nan 0.000 0.485 9 Q N 0.450 120.255 119.800 0.008 0.000 2.280 9 Q HA 0.376 4.716 4.340 0.000 0.000 0.228 9 Q C 0.855 176.850 176.000 -0.008 0.000 0.857 9 Q CA 0.182 55.985 55.803 0.001 0.000 0.939 9 Q CB 0.620 29.359 28.738 0.003 0.000 1.114 9 Q HN 1.034 nan 8.270 nan 0.000 0.514 10 S N -1.713 113.980 115.700 -0.011 0.000 2.671 10 S HA 0.544 5.015 4.470 0.000 0.000 0.277 10 S C 0.406 174.985 174.600 -0.035 0.000 1.165 10 S CA -0.798 57.385 58.200 -0.028 0.000 0.822 10 S CB 1.925 65.109 63.200 -0.026 0.000 1.150 10 S HN 0.139 nan 8.310 nan 0.000 0.479 11 R N 0.276 120.735 120.500 -0.069 0.000 2.094 11 R HA -0.089 4.252 4.340 0.000 0.000 0.239 11 R C -0.727 175.560 176.300 -0.022 0.000 1.137 11 R CA 1.992 58.038 56.100 -0.090 0.000 0.943 11 R CB -0.439 29.729 30.300 -0.221 0.000 0.850 11 R HN 0.718 nan 8.270 nan 0.000 0.433 12 D N 0.215 120.609 120.400 -0.012 0.000 2.308 12 D HA 0.246 4.886 4.640 0.000 0.000 0.242 12 D C -1.051 175.232 176.300 -0.028 0.000 1.059 12 D CA -0.095 53.914 54.000 0.015 0.000 0.830 12 D CB 1.846 42.697 40.800 0.085 0.000 1.161 12 D HN 0.194 nan 8.370 nan 0.000 0.494 13 E N 1.828 121.980 120.200 -0.079 0.000 2.347 13 E HA 0.303 4.653 4.350 0.000 0.000 0.285 13 E C -1.415 175.138 176.600 -0.079 0.000 0.925 13 E CA -0.578 55.794 56.400 -0.047 0.000 0.779 13 E CB 1.629 31.330 29.700 0.002 0.000 1.233 13 E HN 0.278 nan 8.360 nan 0.000 0.414 14 M N 3.828 123.397 119.600 -0.051 0.000 2.072 14 M HA 0.345 4.826 4.480 0.000 0.000 0.331 14 M C -1.091 175.319 176.300 0.184 0.000 1.004 14 M CA -0.841 54.443 55.300 -0.028 0.000 0.952 14 M CB 1.649 34.091 32.600 -0.264 0.000 1.511 14 M HN 0.187 nan 8.290 nan 0.000 0.422 15 V N 2.406 122.488 119.914 0.281 0.000 2.370 15 V HA 0.191 4.311 4.120 0.000 0.000 0.283 15 V C -0.040 176.169 176.094 0.193 0.000 1.023 15 V CA -0.789 61.651 62.300 0.232 0.000 0.857 15 V CB 1.487 33.400 31.823 0.150 0.000 0.985 15 V HN 0.657 nan 8.190 nan 0.000 0.443 16 D N 4.936 125.371 120.400 0.058 0.000 2.346 16 D HA 0.139 4.779 4.640 0.000 0.000 0.260 16 D C 0.804 176.970 176.300 -0.224 0.000 1.252 16 D CA -0.052 53.744 54.000 -0.339 0.000 0.895 16 D CB 1.030 41.653 40.800 -0.294 0.000 1.097 16 D HN 0.650 nan 8.370 nan 0.000 0.489 17 I N 0.616 121.010 120.570 -0.293 0.000 3.974 17 I HA 0.095 4.266 4.170 0.000 0.000 0.334 17 I C 1.199 177.176 176.117 -0.234 0.000 1.437 17 I CA -0.504 60.648 61.300 -0.248 0.000 1.113 17 I CB 0.250 37.992 38.000 -0.431 0.000 1.063 17 I HN 0.027 nan 8.210 nan 0.000 0.400 18 T N 1.479 115.891 114.554 -0.237 0.000 2.684 18 T HA -0.214 4.136 4.350 0.000 0.000 0.267 18 T C 2.159 176.793 174.700 -0.110 0.000 1.036 18 T CA 2.393 64.388 62.100 -0.175 0.000 1.148 18 T CB -0.346 68.416 68.868 -0.176 0.000 0.863 18 T HN 0.713 nan 8.240 nan 0.000 0.436 19 S N 1.833 117.479 115.700 -0.091 0.000 2.383 19 S HA -0.186 4.284 4.470 0.000 0.000 0.227 19 S C 2.095 176.684 174.600 -0.018 0.000 1.026 19 S CA 1.018 59.192 58.200 -0.043 0.000 0.981 19 S CB -0.576 62.606 63.200 -0.029 0.000 0.818 19 S HN 0.561 nan 8.310 nan 0.000 0.472 20 Q N 0.914 120.683 119.800 -0.051 0.000 2.061 20 Q HA -0.016 4.325 4.340 0.000 0.000 0.204 20 Q C 2.277 178.212 176.000 -0.108 0.000 0.984 20 Q CA 1.909 57.664 55.803 -0.080 0.000 0.846 20 Q CB -0.561 28.049 28.738 -0.215 0.000 0.902 20 Q HN 0.630 nan 8.270 nan 0.000 0.421 21 I N 0.833 121.322 120.570 -0.135 0.000 2.127 21 I HA -0.296 3.874 4.170 0.000 0.000 0.241 21 I C 2.142 178.333 176.117 0.123 0.000 1.075 21 I CA 1.434 62.741 61.300 0.013 0.000 1.334 21 I CB -0.305 37.685 38.000 -0.017 0.000 1.040 21 I HN 0.215 nan 8.210 nan 0.000 0.405 22 E N 0.261 120.488 120.200 0.045 0.000 2.051 22 E HA -0.190 4.161 4.350 0.000 0.000 0.192 22 E C 2.182 178.818 176.600 0.060 0.000 0.991 22 E CA 1.897 58.317 56.400 0.033 0.000 0.799 22 E CB -0.221 29.477 29.700 -0.004 0.000 0.748 22 E HN 0.459 nan 8.360 nan 0.000 0.449 23 T N 0.211 114.824 114.554 0.098 0.000 2.759 23 T HA -0.189 4.161 4.350 0.000 0.000 0.269 23 T C 1.200 176.011 174.700 0.186 0.000 1.042 23 T CA 1.252 63.425 62.100 0.121 0.000 1.140 23 T CB -0.295 68.657 68.868 0.141 0.000 0.864 23 T HN 0.374 nan 8.240 nan 0.000 0.455 24 W N 1.341 122.696 121.300 0.092 0.000 2.476 24 W HA 0.184 4.845 4.660 0.001 0.000 0.281 24 W C 1.693 178.251 176.519 0.064 0.000 1.230 24 W CA -0.081 57.339 57.345 0.124 0.000 1.287 24 W CB -0.472 29.169 29.460 0.302 0.000 1.108 24 W HN 0.164 nan 8.180 nan 0.000 0.567 25 I N 0.389 120.866 120.570 -0.154 0.000 2.208 25 I HA -0.424 3.747 4.170 0.000 0.000 0.245 25 I C 2.543 178.489 176.117 -0.285 0.000 1.097 25 I CA 1.611 62.725 61.300 -0.310 0.000 1.363 25 I CB -0.856 37.068 38.000 -0.126 0.000 1.051 25 I HN -0.238 nan 8.210 nan 0.000 0.413 26 R N 0.161 120.570 120.500 -0.152 0.000 2.081 26 R HA -0.149 4.191 4.340 0.000 0.000 0.235 26 R C 2.057 178.276 176.300 -0.134 0.000 1.131 26 R CA 1.425 57.458 56.100 -0.112 0.000 0.960 26 R CB -1.058 29.213 30.300 -0.048 0.000 0.856 26 R HN 0.592 nan 8.270 nan 0.000 0.436 27 E N -0.118 119.989 120.200 -0.156 0.000 2.110 27 E HA -0.154 4.196 4.350 0.000 0.000 0.193 27 E C 2.251 178.740 176.600 -0.185 0.000 0.988 27 E CA 1.773 58.097 56.400 -0.128 0.000 0.804 27 E CB -0.227 29.440 29.700 -0.055 0.000 0.745 27 E HN 0.683 nan 8.360 nan 0.000 0.458 28 T N -3.037 111.292 114.554 -0.374 0.000 3.023 28 T HA 0.084 4.434 4.350 0.000 0.000 0.266 28 T C 1.683 176.271 174.700 -0.187 0.000 1.093 28 T CA 0.714 62.637 62.100 -0.295 0.000 1.129 28 T CB 0.165 68.664 68.868 -0.615 0.000 0.899 28 T HN 0.300 nan 8.240 nan 0.000 0.491 29 G N 0.723 109.402 108.800 -0.202 0.000 2.159 29 G HA2 -0.233 3.728 3.960 0.000 0.000 0.256 29 G HA3 -0.233 3.728 3.960 0.000 0.000 0.256 29 G C 0.111 174.914 174.900 -0.162 0.000 0.977 29 G CA 0.000 45.018 45.100 -0.137 0.000 0.652 29 G HN 0.735 nan 8.290 nan 0.000 0.531 30 V N 1.596 121.349 119.914 -0.269 0.000 2.529 30 V HA 0.367 4.487 4.120 0.000 0.000 0.292 30 V C 1.838 177.840 176.094 -0.154 0.000 1.028 30 V CA 1.426 63.577 62.300 -0.248 0.000 1.074 30 V CB 1.086 32.690 31.823 -0.366 0.000 0.958 30 V HN 0.746 nan 8.190 nan 0.000 0.481 31 T N 0.982 115.475 114.554 -0.102 0.000 3.038 31 T HA 0.194 4.544 4.350 0.000 0.000 0.244 31 T C 0.594 175.260 174.700 -0.056 0.000 1.016 31 T CA -0.075 61.983 62.100 -0.071 0.000 1.098 31 T CB 0.321 69.158 68.868 -0.051 0.000 0.954 31 T HN 0.539 nan 8.240 nan 0.000 0.469 32 N N 0.705 119.376 118.700 -0.048 0.000 2.287 32 N HA 0.616 5.356 4.740 0.000 0.000 0.289 32 N C -0.260 175.235 175.510 -0.025 0.000 1.066 32 N CA -0.009 53.022 53.050 -0.032 0.000 0.841 32 N CB 2.404 40.878 38.487 -0.021 0.000 1.599 32 N HN 0.601 nan 8.380 nan 0.000 0.476 33 G N -0.321 108.469 108.800 -0.016 0.000 2.491 33 G HA2 0.259 4.219 3.960 0.000 0.000 0.183 33 G HA3 0.259 4.219 3.960 0.000 0.000 0.183 33 G C -1.703 173.200 174.900 0.005 0.000 1.221 33 G CA 0.019 45.118 45.100 -0.002 0.000 0.996 33 G HN 0.732 nan 8.290 nan 0.000 0.474 34 V N -2.668 117.258 119.914 0.020 0.000 3.007 34 V HA 0.984 5.104 4.120 0.000 0.000 0.311 34 V C -0.122 176.003 176.094 0.051 0.000 1.120 34 V CA -0.269 62.050 62.300 0.031 0.000 0.980 34 V CB 1.399 33.243 31.823 0.035 0.000 1.033 34 V HN 2.500 nan 8.190 nan 0.000 0.429 35 A N 4.389 127.245 122.820 0.060 0.000 2.318 35 A HA 0.863 5.184 4.320 0.000 0.000 0.317 35 A C -0.735 176.904 177.584 0.093 0.000 1.159 35 A CA -0.621 51.477 52.037 0.101 0.000 0.799 35 A CB 0.900 19.964 19.000 0.106 0.000 1.194 35 A HN 0.796 nan 8.150 nan 0.000 0.479 36 I N 3.495 124.136 120.570 0.119 0.000 2.321 36 I HA 0.303 4.473 4.170 0.000 0.000 0.291 36 I C -0.361 175.827 176.117 0.118 0.000 0.998 36 I CA -0.545 60.812 61.300 0.094 0.000 1.227 36 I CB 0.985 39.040 38.000 0.093 0.000 1.368 36 I HN 0.265 nan 8.210 nan 0.000 0.466 37 V N 5.428 125.388 119.914 0.077 0.000 2.334 37 V HA 0.396 4.516 4.120 0.000 0.000 0.281 37 V C 0.230 176.363 176.094 0.064 0.000 1.016 37 V CA -0.326 62.035 62.300 0.102 0.000 0.832 37 V CB 1.485 33.321 31.823 0.021 0.000 0.999 37 V HN 0.817 nan 8.190 nan 0.000 0.439 38 S N 3.302 119.092 115.700 0.151 0.000 2.707 38 S HA 0.441 4.911 4.470 0.000 0.000 0.303 38 S C -0.139 174.602 174.600 0.236 0.000 1.132 38 S CA -0.359 57.910 58.200 0.115 0.000 1.046 38 S CB 1.559 64.835 63.200 0.127 0.000 1.004 38 S HN 0.845 nan 8.310 nan 0.000 0.483 39 S N 3.924 119.758 115.700 0.223 0.000 2.560 39 S HA 0.246 4.716 4.470 0.000 0.000 0.284 39 S C 0.867 175.590 174.600 0.205 0.000 1.327 39 S CA -0.348 58.040 58.200 0.313 0.000 1.055 39 S CB 0.065 63.393 63.200 0.214 0.000 0.868 39 S HN 0.760 nan 8.310 nan 0.000 0.506 40 L N 4.870 126.114 121.223 0.034 0.000 2.653 40 L HA 0.280 4.620 4.340 0.000 0.000 0.232 40 L C 0.228 176.857 176.870 -0.402 0.000 1.169 40 L CA -0.057 54.655 54.840 -0.214 0.000 0.951 40 L CB -0.345 41.529 42.059 -0.307 0.000 1.181 40 L HN 0.636 nan 8.230 nan 0.000 0.460 41 H N -1.375 117.794 119.070 0.165 0.000 2.747 41 H HA 0.245 4.801 4.556 0.000 0.000 0.371 41 H C 0.582 175.971 175.328 0.100 0.000 1.161 41 H CA -0.221 55.906 56.048 0.131 0.000 1.167 41 H CB 1.942 31.797 29.762 0.155 0.000 1.732 41 H HN -0.098 nan 8.280 nan 0.000 0.544 42 T N -2.750 111.931 114.554 0.212 0.000 3.086 42 T HA -0.022 4.328 4.350 0.000 0.000 0.250 42 T C 1.039 175.757 174.700 0.031 0.000 1.074 42 T CA 0.600 62.792 62.100 0.153 0.000 0.988 42 T CB -0.319 68.686 68.868 0.227 0.000 0.988 42 T HN 0.648 nan 8.240 nan 0.000 0.530 43 T N -1.506 113.060 114.554 0.020 0.000 3.170 43 T HA 0.721 5.071 4.350 0.000 0.000 0.288 43 T C 0.129 174.891 174.700 0.103 0.000 0.992 43 T CA -0.108 61.964 62.100 -0.048 0.000 0.909 43 T CB 0.308 69.102 68.868 -0.123 0.000 1.133 43 T HN 0.528 nan 8.240 nan 0.000 0.530 44 A N -0.020 122.849 122.820 0.082 0.000 2.488 44 A HA 0.905 5.225 4.320 0.000 0.000 0.298 44 A C 0.020 177.508 177.584 -0.160 0.000 1.044 44 A CA -0.486 51.459 52.037 -0.155 0.000 0.693 44 A CB 1.456 20.258 19.000 -0.330 0.000 1.272 44 A HN 0.544 nan 8.150 nan 0.000 0.402 45 G N 0.345 108.993 108.800 -0.253 0.000 3.108 45 G HA2 0.689 4.649 3.960 0.000 0.000 0.268 45 G HA3 0.689 4.649 3.960 0.000 0.000 0.268 45 G C -1.030 173.706 174.900 -0.272 0.000 1.361 45 G CA -0.650 44.383 45.100 -0.111 0.000 1.047 45 G HN 0.581 nan 8.290 nan 0.000 0.540 46 I N 0.208 120.705 120.570 -0.122 0.000 2.533 46 I HA 0.538 4.708 4.170 0.000 0.000 0.290 46 I C -0.275 175.821 176.117 -0.034 0.000 1.056 46 I CA -0.361 60.872 61.300 -0.112 0.000 1.057 46 I CB 1.355 39.289 38.000 -0.110 0.000 1.240 46 I HN 0.498 nan 8.210 nan 0.000 0.423 47 T N 4.673 119.233 114.554 0.011 0.000 2.841 47 T HA 0.708 5.058 4.350 0.000 0.000 0.296 47 T C -1.349 173.413 174.700 0.102 0.000 1.166 47 T CA -0.304 61.830 62.100 0.057 0.000 1.007 47 T CB 2.121 71.035 68.868 0.077 0.000 1.253 47 T HN 0.216 nan 8.240 nan 0.000 0.511 48 V N 4.192 124.165 119.914 0.097 0.000 2.417 48 V HA 0.688 4.809 4.120 0.000 0.000 0.291 48 V C 0.124 176.314 176.094 0.159 0.000 1.024 48 V CA -0.607 61.766 62.300 0.122 0.000 0.861 48 V CB 1.556 33.415 31.823 0.060 0.000 0.985 48 V HN 0.867 nan 8.190 nan 0.000 0.436 49 N N 1.602 120.454 118.700 0.253 0.000 3.449 49 N HA 0.164 4.904 4.740 0.000 0.000 0.312 49 N C -1.168 174.510 175.510 0.279 0.000 1.557 49 N CA -0.667 52.500 53.050 0.195 0.000 0.864 49 N CB 1.553 40.094 38.487 0.091 0.000 1.799 49 N HN 0.645 nan 8.380 nan 0.000 0.554 50 E N 1.010 121.327 120.200 0.196 0.000 2.414 50 E HA -0.009 4.341 4.350 0.000 0.000 0.263 50 E C 0.072 176.858 176.600 0.309 0.000 1.000 50 E CA 0.134 56.665 56.400 0.219 0.000 0.914 50 E CB 0.340 30.106 29.700 0.110 0.000 0.948 50 E HN 0.513 nan 8.360 nan 0.000 0.444 51 N N 3.250 122.144 118.700 0.323 0.000 2.230 51 N HA 0.088 4.828 4.740 0.000 0.000 0.202 51 N C 0.302 175.970 175.510 0.264 0.000 1.119 51 N CA 0.462 53.686 53.050 0.290 0.000 0.851 51 N CB 0.817 39.400 38.487 0.159 0.000 0.990 51 N HN 0.273 nan 8.380 nan 0.000 0.497 52 A N -0.572 122.408 122.820 0.267 0.000 1.975 52 A HA 0.182 4.502 4.320 0.000 0.000 0.197 52 A C -0.051 177.607 177.584 0.123 0.000 1.537 52 A CA 0.106 52.282 52.037 0.231 0.000 0.972 52 A CB 0.105 19.321 19.000 0.359 0.000 1.019 52 A HN 0.217 nan 8.150 nan 0.000 0.488 53 D N 0.633 121.076 120.400 0.072 0.000 2.373 53 D HA 0.336 4.976 4.640 0.000 0.000 0.227 53 D C -1.801 174.514 176.300 0.025 0.000 1.091 53 D CA -2.176 51.838 54.000 0.023 0.000 0.840 53 D CB 1.687 42.470 40.800 -0.028 0.000 1.060 53 D HN 0.051 nan 8.370 nan 0.000 0.502 54 P HA -0.088 nan 4.420 nan 0.000 0.225 54 P C 0.473 177.768 177.300 -0.010 0.000 1.148 54 P CA 0.548 63.658 63.100 0.016 0.000 0.779 54 P CB 0.579 32.293 31.700 0.023 0.000 0.780 55 D N -0.318 120.075 120.400 -0.012 0.000 2.264 55 D HA -0.072 4.568 4.640 0.000 0.000 0.208 55 D C 2.046 178.328 176.300 -0.030 0.000 0.966 55 D CA 0.622 54.610 54.000 -0.020 0.000 0.864 55 D CB -0.408 40.380 40.800 -0.020 0.000 0.933 55 D HN 0.042 nan 8.370 nan 0.000 0.499 56 V N 0.925 120.818 119.914 -0.035 0.000 2.295 56 V HA -0.261 3.859 4.120 0.000 0.000 0.246 56 V C 2.221 178.274 176.094 -0.069 0.000 1.049 56 V CA 1.708 63.981 62.300 -0.045 0.000 1.024 56 V CB -0.264 31.537 31.823 -0.037 0.000 0.648 56 V HN 0.087 nan 8.190 nan 0.000 0.447 57 K N -0.291 120.047 120.400 -0.104 0.000 2.155 57 K HA -0.040 4.280 4.320 0.000 0.000 0.203 57 K C 2.281 178.832 176.600 -0.083 0.000 1.052 57 K CA 0.882 57.075 56.287 -0.157 0.000 0.948 57 K CB -0.256 32.095 32.500 -0.249 0.000 0.728 57 K HN 0.337 nan 8.250 nan 0.000 0.448 58 R N 0.858 121.327 120.500 -0.052 0.000 2.083 58 R HA -0.152 4.188 4.340 0.000 0.000 0.237 58 R C 1.495 177.786 176.300 -0.015 0.000 1.137 58 R CA 1.768 57.852 56.100 -0.026 0.000 0.951 58 R CB -0.387 29.902 30.300 -0.018 0.000 0.851 58 R HN 0.223 nan 8.270 nan 0.000 0.434 59 D N 0.290 120.678 120.400 -0.020 0.000 2.144 59 D HA -0.105 4.536 4.640 0.000 0.000 0.200 59 D C 1.936 178.233 176.300 -0.005 0.000 0.978 59 D CA 1.160 55.153 54.000 -0.012 0.000 0.833 59 D CB -0.089 40.700 40.800 -0.018 0.000 0.961 59 D HN 0.181 nan 8.370 nan 0.000 0.470 60 M N -0.118 119.474 119.600 -0.012 0.000 2.080 60 M HA -0.136 4.344 4.480 0.000 0.000 0.260 60 M C 2.209 178.538 176.300 0.048 0.000 1.068 60 M CA 1.210 56.515 55.300 0.008 0.000 1.109 60 M CB -0.229 32.362 32.600 -0.015 0.000 1.342 60 M HN 0.004 nan 8.290 nan 0.000 0.405 61 I N -0.297 120.302 120.570 0.049 0.000 2.179 61 I HA -0.318 3.853 4.170 0.000 0.000 0.242 61 I C 2.745 178.910 176.117 0.079 0.000 1.088 61 I CA 1.051 62.409 61.300 0.096 0.000 1.357 61 I CB -0.417 37.622 38.000 0.064 0.000 1.051 61 I HN 0.423 nan 8.210 nan 0.000 0.409 62 M N 0.637 120.263 119.600 0.043 0.000 2.086 62 M HA -0.196 4.285 4.480 0.000 0.000 0.261 62 M C 2.446 178.765 176.300 0.031 0.000 1.067 62 M CA 1.874 57.194 55.300 0.034 0.000 1.116 62 M CB -0.657 31.952 32.600 0.016 0.000 1.348 62 M HN 0.127 nan 8.290 nan 0.000 0.407 63 R N 0.530 121.042 120.500 0.020 0.000 2.073 63 R HA -0.052 4.289 4.340 0.000 0.000 0.234 63 R C 2.322 178.623 176.300 0.002 0.000 1.134 63 R CA 1.251 57.352 56.100 0.003 0.000 0.952 63 R CB -1.391 28.905 30.300 -0.007 0.000 0.850 63 R HN 0.481 nan 8.270 nan 0.000 0.433 64 L N 0.631 121.875 121.223 0.035 0.000 2.131 64 L HA -0.192 4.148 4.340 0.000 0.000 0.210 64 L C 2.088 179.013 176.870 0.092 0.000 1.092 64 L CA 1.538 56.412 54.840 0.057 0.000 0.759 64 L CB -0.481 41.631 42.059 0.089 0.000 0.903 64 L HN 0.162 nan 8.230 nan 0.000 0.435 65 D N -0.063 120.398 120.400 0.103 0.000 2.178 65 D HA -0.195 4.445 4.640 0.000 0.000 0.201 65 D C 2.033 178.390 176.300 0.094 0.000 0.980 65 D CA 1.111 55.190 54.000 0.131 0.000 0.842 65 D CB 0.216 41.087 40.800 0.118 0.000 0.948 65 D HN 0.318 nan 8.370 nan 0.000 0.472 66 E N -0.531 119.691 120.200 0.037 0.000 2.112 66 E HA -0.071 4.279 4.350 0.000 0.000 0.190 66 E C 2.300 178.871 176.600 -0.048 0.000 0.979 66 E CA 0.493 56.896 56.400 0.006 0.000 0.814 66 E CB 0.242 29.936 29.700 -0.010 0.000 0.762 66 E HN 0.188 nan 8.360 nan 0.000 0.460 67 V N 0.509 120.344 119.914 -0.131 0.000 2.343 67 V HA -0.206 3.914 4.120 0.000 0.000 0.247 67 V C 0.472 176.308 176.094 -0.430 0.000 1.051 67 V CA 1.448 63.540 62.300 -0.347 0.000 1.036 67 V CB -0.302 31.205 31.823 -0.526 0.000 0.654 67 V HN 0.222 nan 8.190 nan 0.000 0.451 68 Y N -0.241 120.062 120.300 0.006 0.000 2.863 68 Y HA 0.479 5.029 4.550 0.001 0.000 0.348 68 Y C -2.510 173.426 175.900 0.060 0.000 1.028 68 Y CA -3.734 54.370 58.100 0.006 0.000 1.213 68 Y CB -0.005 38.425 38.460 -0.050 0.000 1.120 68 Y HN 0.198 nan 8.280 nan 0.000 0.598 69 P HA -0.111 nan 4.420 nan 0.000 0.267 69 P C 0.978 178.428 177.300 0.249 0.000 1.200 69 P CA -0.046 63.178 63.100 0.207 0.000 0.772 69 P CB 0.969 32.757 31.700 0.147 0.000 0.855 70 W N 3.275 124.646 121.300 0.118 0.000 2.354 70 W HA -0.109 4.551 4.660 -0.000 0.000 0.315 70 W C 0.617 177.227 176.519 0.151 0.000 1.206 70 W CA 1.401 58.820 57.345 0.123 0.000 1.290 70 W CB -0.291 29.235 29.460 0.110 0.000 1.152 70 W HN 0.397 nan 8.180 nan 0.000 0.489 71 H N -0.169 119.038 119.070 0.229 0.000 2.580 71 H HA 0.141 4.697 4.556 0.000 0.000 0.322 71 H C -1.188 174.205 175.328 0.109 0.000 1.082 71 H CA 0.439 56.564 56.048 0.128 0.000 1.383 71 H CB 0.635 30.480 29.762 0.139 0.000 1.450 71 H HN -0.041 nan 8.280 nan 0.000 0.505 72 H N 4.706 123.341 119.070 -0.725 0.000 2.877 72 H HA 0.031 4.587 4.556 0.000 0.000 0.347 72 H C 0.678 175.642 175.328 -0.605 0.000 1.042 72 H CA -0.283 55.433 56.048 -0.553 0.000 1.276 72 H CB 1.435 31.053 29.762 -0.239 0.000 1.681 72 H HN 0.912 nan 8.280 nan 0.000 0.521 73 E N 2.591 122.591 120.200 -0.332 0.000 2.209 73 E HA -0.180 4.170 4.350 0.000 0.000 0.196 73 E C -0.029 176.626 176.600 0.092 0.000 0.993 73 E CA 1.108 57.475 56.400 -0.055 0.000 0.819 73 E CB 0.246 29.943 29.700 -0.004 0.000 0.745 73 E HN 0.315 nan 8.360 nan 0.000 0.477 74 N N 1.049 119.923 118.700 0.289 0.000 2.353 74 N HA 0.014 4.755 4.740 0.000 0.000 0.185 74 N C -0.522 174.965 175.510 -0.039 0.000 1.098 74 N CA 0.238 53.343 53.050 0.091 0.000 0.872 74 N CB 0.103 38.621 38.487 0.052 0.000 0.970 74 N HN 0.151 nan 8.380 nan 0.000 0.467 75 D N 0.424 120.791 120.400 -0.055 0.000 2.424 75 D HA 0.082 4.722 4.640 0.000 0.000 0.244 75 D C 1.181 177.459 176.300 -0.038 0.000 1.134 75 D CA 0.313 54.260 54.000 -0.089 0.000 0.881 75 D CB 1.148 41.892 40.800 -0.094 0.000 1.191 75 D HN 0.099 nan 8.370 nan 0.000 0.445 76 R N 0.718 121.201 120.500 -0.028 0.000 2.344 76 R HA -0.008 4.332 4.340 0.000 0.000 0.209 76 R C 0.237 176.556 176.300 0.032 0.000 0.886 76 R CA -0.377 55.721 56.100 -0.003 0.000 1.040 76 R CB 0.125 30.419 30.300 -0.011 0.000 1.114 76 R HN 0.426 nan 8.270 nan 0.000 0.547 77 H N 1.614 120.635 119.070 -0.081 0.000 3.082 77 H HA 0.049 4.606 4.556 0.000 0.000 0.275 77 H C 1.312 176.615 175.328 -0.042 0.000 1.032 77 H CA 0.329 56.331 56.048 -0.077 0.000 1.477 77 H CB 0.464 30.155 29.762 -0.118 0.000 1.520 77 H HN -0.031 nan 8.280 nan 0.000 0.521 78 M N 2.869 122.341 119.600 -0.212 0.000 2.195 78 M HA -0.235 4.245 4.480 0.000 0.000 0.260 78 M C 2.211 178.332 176.300 -0.299 0.000 1.066 78 M CA 2.025 57.208 55.300 -0.196 0.000 1.089 78 M CB -0.024 32.515 32.600 -0.101 0.000 1.377 78 M HN 0.682 nan 8.290 nan 0.000 0.411 79 E N -0.582 119.234 120.200 -0.641 0.000 2.268 79 E HA -0.070 4.280 4.350 0.000 0.000 0.195 79 E C 1.413 177.898 176.600 -0.191 0.000 0.995 79 E CA 1.060 57.226 56.400 -0.390 0.000 0.836 79 E CB -0.507 28.963 29.700 -0.383 0.000 0.763 79 E HN 0.811 nan 8.360 nan 0.000 0.491 80 G N 0.805 109.463 108.800 -0.237 0.000 2.175 80 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 80 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 80 G C 0.468 175.242 174.900 -0.211 0.000 0.982 80 G CA 0.532 45.575 45.100 -0.096 0.000 0.641 80 G HN 0.673 nan 8.290 nan 0.000 0.527 81 N N 0.202 118.828 118.700 -0.124 0.000 2.389 81 N HA 0.233 4.973 4.740 0.000 0.000 0.260 81 N C 1.187 176.577 175.510 -0.200 0.000 1.191 81 N CA 0.697 53.562 53.050 -0.308 0.000 0.885 81 N CB -0.224 38.333 38.487 0.117 0.000 1.162 81 N HN 0.110 nan 8.380 nan 0.000 0.512 82 T N 0.447 114.920 114.554 -0.136 0.000 2.653 82 T HA -0.211 4.139 4.350 0.000 0.000 0.268 82 T C 1.864 176.435 174.700 -0.216 0.000 1.035 82 T CA 2.189 64.251 62.100 -0.063 0.000 1.154 82 T CB -0.370 68.419 68.868 -0.132 0.000 0.862 82 T HN 0.582 nan 8.240 nan 0.000 0.441 83 A N 1.171 123.734 122.820 -0.429 0.000 1.940 83 A HA 0.100 4.420 4.320 0.000 0.000 0.219 83 A C 2.622 180.051 177.584 -0.260 0.000 1.176 83 A CA 1.945 53.803 52.037 -0.298 0.000 0.631 83 A CB -1.015 17.890 19.000 -0.157 0.000 0.814 83 A HN 0.542 nan 8.150 nan 0.000 0.446 84 A N -1.165 121.536 122.820 -0.197 0.000 1.930 84 A HA -0.164 4.156 4.320 0.000 0.000 0.217 84 A C 2.017 179.466 177.584 -0.225 0.000 1.175 84 A CA 1.456 53.449 52.037 -0.072 0.000 0.627 84 A CB -0.891 18.179 19.000 0.116 0.000 0.815 84 A HN 0.671 nan 8.150 nan 0.000 0.443 85 H N -0.520 118.464 119.070 -0.144 0.000 2.353 85 H HA -0.081 4.475 4.556 0.000 0.000 0.300 85 H C 2.053 177.216 175.328 -0.275 0.000 1.090 85 H CA 1.527 57.477 56.048 -0.164 0.000 1.327 85 H CB -0.260 29.390 29.762 -0.186 0.000 1.383 85 H HN 0.263 nan 8.280 nan 0.000 0.508 86 L N 1.149 122.176 121.223 -0.326 0.000 2.017 86 L HA -0.154 4.186 4.340 0.000 0.000 0.208 86 L C 2.317 178.766 176.870 -0.702 0.000 1.073 86 L CA 1.458 55.912 54.840 -0.645 0.000 0.745 86 L CB -0.724 40.599 42.059 -1.226 0.000 0.894 86 L HN 0.222 nan 8.230 nan 0.000 0.432 87 K N -0.959 119.002 120.400 -0.732 0.000 2.057 87 K HA -0.139 4.181 4.320 0.000 0.000 0.207 87 K C 1.988 178.279 176.600 -0.514 0.000 1.049 87 K CA 1.745 57.559 56.287 -0.788 0.000 0.931 87 K CB -0.213 31.386 32.500 -1.503 0.000 0.714 87 K HN 0.285 nan 8.250 nan 0.000 0.440 88 T N 0.568 114.958 114.554 -0.273 0.000 2.708 88 T HA -0.118 4.232 4.350 0.000 0.000 0.266 88 T C 2.074 176.790 174.700 0.026 0.000 1.037 88 T CA 1.538 63.668 62.100 0.050 0.000 1.146 88 T CB -0.195 68.732 68.868 0.098 0.000 0.865 88 T HN 0.119 nan 8.240 nan 0.000 0.435 89 S N 0.633 116.308 115.700 -0.042 0.000 2.423 89 S HA -0.079 4.391 4.470 0.000 0.000 0.231 89 S C 2.313 176.912 174.600 -0.001 0.000 1.014 89 S CA 1.092 59.286 58.200 -0.011 0.000 0.965 89 S CB -0.442 62.731 63.200 -0.045 0.000 0.785 89 S HN 0.539 nan 8.310 nan 0.000 0.495 90 T N 1.819 116.351 114.554 -0.037 0.000 2.732 90 T HA -0.070 4.281 4.350 0.000 0.000 0.261 90 T C 2.101 176.830 174.700 0.049 0.000 1.040 90 T CA 1.596 63.709 62.100 0.023 0.000 1.145 90 T CB -0.391 68.520 68.868 0.072 0.000 0.866 90 T HN 0.454 nan 8.240 nan 0.000 0.427 91 V N -0.919 119.032 119.914 0.062 0.000 2.788 91 V HA 0.498 4.618 4.120 0.000 0.000 0.251 91 V C 1.041 177.178 176.094 0.072 0.000 1.068 91 V CA 0.569 62.923 62.300 0.091 0.000 1.090 91 V CB -1.328 30.590 31.823 0.157 0.000 0.710 91 V HN 0.667 nan 8.190 nan 0.000 0.467 92 G N 0.803 109.652 108.800 0.080 0.000 2.674 92 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 92 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 92 G C 0.098 175.047 174.900 0.082 0.000 1.195 92 G CA 0.100 45.249 45.100 0.082 0.000 0.776 92 G HN 1.117 nan 8.290 nan 0.000 0.654 93 H N 0.045 119.135 119.070 0.032 0.000 2.535 93 H HA 0.557 5.113 4.556 0.000 0.000 0.273 93 H C 0.795 176.145 175.328 0.036 0.000 0.983 93 H CA 1.565 57.633 56.048 0.034 0.000 1.238 93 H CB 0.247 30.034 29.762 0.042 0.000 1.412 93 H HN 1.692 nan 8.280 nan 0.000 0.562 94 A N 0.974 123.372 122.820 -0.704 0.000 2.572 94 A HA 0.572 4.892 4.320 0.000 0.000 0.295 94 A C -1.218 176.223 177.584 -0.238 0.000 1.072 94 A CA -0.899 50.841 52.037 -0.495 0.000 0.691 94 A CB 2.434 21.027 19.000 -0.678 0.000 1.291 94 A HN 0.200 nan 8.150 nan 0.000 0.404 95 Q N 0.394 120.119 119.800 -0.126 0.000 2.372 95 Q HA 0.565 4.905 4.340 0.000 0.000 0.273 95 Q C -1.230 174.753 176.000 -0.030 0.000 1.078 95 Q CA -0.386 55.379 55.803 -0.063 0.000 0.806 95 Q CB 2.230 30.942 28.738 -0.043 0.000 1.332 95 Q HN 0.688 nan 8.270 nan 0.000 0.435 96 T N 2.756 117.304 114.554 -0.011 0.000 2.756 96 T HA 0.605 4.955 4.350 0.000 0.000 0.290 96 T C 0.072 174.778 174.700 0.010 0.000 0.985 96 T CA -0.375 61.730 62.100 0.009 0.000 0.955 96 T CB 0.299 69.176 68.868 0.015 0.000 0.930 96 T HN 0.238 nan 8.240 nan 0.000 0.451 97 L N 3.663 124.895 121.223 0.016 0.000 2.334 97 L HA 0.643 4.983 4.340 0.000 0.000 0.273 97 L C -0.176 176.702 176.870 0.013 0.000 1.013 97 L CA -1.218 53.628 54.840 0.010 0.000 0.816 97 L CB 1.613 43.675 42.059 0.006 0.000 1.278 97 L HN 0.481 nan 8.230 nan 0.000 0.431 98 I N 2.597 123.170 120.570 0.005 0.000 2.440 98 I HA 0.329 4.499 4.170 0.000 0.000 0.294 98 I C -0.283 175.831 176.117 -0.005 0.000 0.995 98 I CA -0.226 61.076 61.300 0.003 0.000 1.306 98 I CB 1.405 39.406 38.000 0.001 0.000 1.407 98 I HN 0.359 nan 8.210 nan 0.000 0.501 99 I N 4.710 125.275 120.570 -0.008 0.000 2.378 99 I HA 0.336 4.506 4.170 0.000 0.000 0.291 99 I C -0.101 176.002 176.117 -0.023 0.000 0.992 99 I CA -0.150 61.137 61.300 -0.021 0.000 1.154 99 I CB 1.653 39.634 38.000 -0.033 0.000 1.315 99 I HN 0.462 nan 8.210 nan 0.000 0.448 100 S N 5.196 120.880 115.700 -0.026 0.000 2.614 100 S HA 0.293 4.763 4.470 0.000 0.000 0.288 100 S C -0.170 174.412 174.600 -0.030 0.000 1.137 100 S CA -0.432 57.753 58.200 -0.025 0.000 0.992 100 S CB 0.784 63.972 63.200 -0.020 0.000 1.026 100 S HN 0.657 nan 8.310 nan 0.000 0.486 101 E N 2.593 122.775 120.200 -0.031 0.000 2.328 101 E HA -0.240 4.110 4.350 0.000 0.000 0.233 101 E C 0.883 177.459 176.600 -0.040 0.000 1.219 101 E CA 1.295 57.675 56.400 -0.033 0.000 0.717 101 E CB -1.899 27.784 29.700 -0.028 0.000 1.210 101 E HN 1.593 nan 8.360 nan 0.000 0.381 102 G N -0.476 108.295 108.800 -0.048 0.000 2.179 102 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 102 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 102 G C 0.316 175.184 174.900 -0.053 0.000 0.977 102 G CA 0.689 45.754 45.100 -0.058 0.000 0.641 102 G HN 0.354 nan 8.290 nan 0.000 0.533 103 R N -0.757 119.717 120.500 -0.044 0.000 2.854 103 R HA 0.681 5.021 4.340 0.000 0.000 0.271 103 R C 0.224 176.502 176.300 -0.036 0.000 0.996 103 R CA -1.070 55.005 56.100 -0.041 0.000 0.961 103 R CB 1.316 31.592 30.300 -0.041 0.000 1.182 103 R HN 0.139 nan 8.270 nan 0.000 0.479 104 L N 1.741 122.943 121.223 -0.034 0.000 2.410 104 L HA 0.130 4.470 4.340 0.000 0.000 0.273 104 L C 0.062 176.913 176.870 -0.031 0.000 1.152 104 L CA -0.421 54.401 54.840 -0.029 0.000 0.855 104 L CB 0.839 42.878 42.059 -0.032 0.000 1.129 104 L HN 0.298 nan 8.230 nan 0.000 0.463 105 V N 6.444 126.344 119.914 -0.023 0.000 2.326 105 V HA 0.207 4.327 4.120 0.000 0.000 0.249 105 V C 0.279 176.362 176.094 -0.019 0.000 1.114 105 V CA 0.228 62.515 62.300 -0.021 0.000 1.028 105 V CB -0.301 31.514 31.823 -0.013 0.000 1.170 105 V HN 0.460 nan 8.190 nan 0.000 0.494 106 L N 3.367 124.573 121.223 -0.029 0.000 2.401 106 L HA 0.704 5.045 4.340 0.000 0.000 0.266 106 L C 0.888 177.736 176.870 -0.036 0.000 0.991 106 L CA -0.638 54.187 54.840 -0.026 0.000 0.818 106 L CB 2.077 44.114 42.059 -0.037 0.000 1.321 106 L HN 0.595 nan 8.230 nan 0.000 0.413 107 G N 0.186 108.976 108.800 -0.016 0.000 2.699 107 G HA2 0.179 4.140 3.960 0.000 0.000 0.246 107 G HA3 0.179 4.140 3.960 0.000 0.000 0.246 107 G C 0.818 175.660 174.900 -0.097 0.000 1.219 107 G CA -0.073 45.012 45.100 -0.025 0.000 0.866 107 G HN 0.703 nan 8.290 nan 0.000 0.572 108 T N 0.032 114.466 114.554 -0.200 0.000 2.737 108 T HA -0.170 4.180 4.350 0.000 0.000 0.269 108 T C 1.371 175.658 174.700 -0.687 0.000 1.040 108 T CA 1.923 63.708 62.100 -0.524 0.000 1.142 108 T CB -0.178 68.246 68.868 -0.741 0.000 0.861 108 T HN 0.621 nan 8.240 nan 0.000 0.456 109 W N 1.134 122.441 121.300 0.012 0.000 3.132 109 W HA 0.358 5.018 4.660 0.000 0.000 0.364 109 W C 0.586 177.125 176.519 0.032 0.000 1.129 109 W CA -0.839 56.520 57.345 0.022 0.000 1.815 109 W CB 0.173 29.647 29.460 0.024 0.000 1.099 109 W HN 0.070 nan 8.180 nan 0.000 0.605 110 Q N 0.883 120.764 119.800 0.135 0.000 2.279 110 Q HA 0.518 4.858 4.340 0.000 0.000 0.256 110 Q C 0.376 176.398 176.000 0.037 0.000 0.937 110 Q CA -0.177 55.687 55.803 0.102 0.000 0.933 110 Q CB 1.509 30.282 28.738 0.059 0.000 1.189 110 Q HN 0.104 nan 8.270 nan 0.000 0.417 111 G N 0.760 109.585 108.800 0.041 0.000 2.605 111 G HA2 0.556 4.516 3.960 0.000 0.000 0.296 111 G HA3 0.556 4.516 3.960 0.000 0.000 0.296 111 G C -1.130 173.657 174.900 -0.189 0.000 1.304 111 G CA -0.495 44.529 45.100 -0.127 0.000 0.941 111 G HN 0.416 nan 8.290 nan 0.000 0.475 112 V N 0.728 120.452 119.914 -0.316 0.000 2.407 112 V HA 0.428 4.548 4.120 0.000 0.000 0.278 112 V C -1.066 174.752 176.094 -0.460 0.000 1.037 112 V CA -0.558 61.588 62.300 -0.258 0.000 0.900 112 V CB 0.528 32.230 31.823 -0.203 0.000 0.983 112 V HN 0.576 nan 8.190 nan 0.000 0.459 113 Y N 3.470 123.715 120.300 -0.091 0.000 2.364 113 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 113 Y C -0.265 175.566 175.900 -0.114 0.000 0.975 113 Y CA -0.906 57.143 58.100 -0.085 0.000 1.089 113 Y CB 1.837 40.261 38.460 -0.059 0.000 1.192 113 Y HN 0.635 nan 8.280 nan 0.000 0.454 114 F N 3.474 123.357 119.950 -0.111 0.000 2.445 114 F HA 0.377 4.905 4.527 0.000 0.000 0.359 114 F C -0.458 175.276 175.800 -0.110 0.000 1.101 114 F CA -0.728 57.181 58.000 -0.151 0.000 1.177 114 F CB 0.194 39.082 39.000 -0.186 0.000 1.110 114 F HN 0.461 nan 8.300 nan 0.000 0.522 115 C N 6.268 125.213 119.300 -0.592 0.000 2.203 115 C HA 0.295 4.755 4.460 0.000 0.000 0.325 115 C C 0.012 174.366 174.990 -1.059 0.000 1.156 115 C CA -0.778 57.813 59.018 -0.712 0.000 1.597 115 C CB -0.754 26.588 27.740 -0.663 0.000 2.148 115 C HN 0.739 nan 8.230 nan 0.000 0.472 116 E N 1.255 121.070 120.200 -0.642 0.000 2.259 116 E HA 0.338 4.688 4.350 0.000 0.000 0.281 116 E C -0.389 175.888 176.600 -0.537 0.000 1.037 116 E CA -0.127 56.036 56.400 -0.395 0.000 0.854 116 E CB 0.244 29.933 29.700 -0.018 0.000 1.051 116 E HN 0.567 nan 8.360 nan 0.000 0.409 117 F N 2.167 122.117 119.950 0.001 0.000 2.746 117 F HA 0.278 4.805 4.527 0.000 0.000 0.320 117 F C 0.454 176.332 175.800 0.130 0.000 1.097 117 F CA -0.404 57.631 58.000 0.059 0.000 1.195 117 F CB 0.760 39.790 39.000 0.049 0.000 1.056 117 F HN 0.439 nan 8.300 nan 0.000 0.562 118 D N 0.071 120.596 120.400 0.208 0.000 2.992 118 D HA 0.278 4.918 4.640 0.000 0.000 0.372 118 D C 0.518 176.871 176.300 0.087 0.000 1.374 118 D CA 0.108 54.229 54.000 0.202 0.000 0.769 118 D CB -0.046 40.892 40.800 0.229 0.000 1.215 118 D HN 0.131 nan 8.370 nan 0.000 0.473 119 G N 0.570 109.392 108.800 0.036 0.000 2.537 119 G HA2 0.534 4.494 3.960 0.000 0.000 0.297 119 G HA3 0.534 4.494 3.960 0.000 0.000 0.297 119 G C -2.452 172.439 174.900 -0.015 0.000 1.310 119 G CA -1.180 43.928 45.100 0.013 0.000 1.027 119 G HN 0.083 nan 8.290 nan 0.000 0.505 120 P HA 0.348 nan 4.420 nan 0.000 0.279 120 P C -0.855 176.450 177.300 0.008 0.000 1.239 120 P CA -0.149 62.951 63.100 -0.001 0.000 0.789 120 P CB 1.378 33.075 31.700 -0.006 0.000 0.933 121 R N 0.561 121.067 120.500 0.010 0.000 2.725 121 R HA 0.388 4.728 4.340 0.000 0.000 0.277 121 R C 0.994 177.297 176.300 0.006 0.000 0.987 121 R CA -0.525 55.580 56.100 0.008 0.000 0.901 121 R CB 1.689 31.987 30.300 -0.002 0.000 1.207 121 R HN 0.431 nan 8.270 nan 0.000 0.463 122 T N -2.844 111.717 114.554 0.012 0.000 3.044 122 T HA -0.037 4.313 4.350 0.000 0.000 0.250 122 T C 0.714 175.430 174.700 0.025 0.000 1.081 122 T CA 0.211 62.318 62.100 0.012 0.000 1.040 122 T CB -0.127 68.748 68.868 0.010 0.000 0.962 122 T HN 0.602 nan 8.240 nan 0.000 0.506 123 N N 0.965 119.689 118.700 0.040 0.000 2.389 123 N HA 0.166 4.907 4.740 0.000 0.000 0.260 123 N C -0.292 175.297 175.510 0.132 0.000 1.191 123 N CA -0.601 52.501 53.050 0.087 0.000 0.885 123 N CB 0.023 38.568 38.487 0.097 0.000 1.162 123 N HN 0.068 nan 8.380 nan 0.000 0.512 124 R N 0.919 121.455 120.500 0.061 0.000 2.490 124 R HA 0.423 4.763 4.340 0.000 0.000 0.278 124 R C -0.034 176.361 176.300 0.158 0.000 1.069 124 R CA -0.003 56.148 56.100 0.086 0.000 1.080 124 R CB 0.820 31.071 30.300 -0.081 0.000 1.030 124 R HN 0.277 nan 8.270 nan 0.000 0.491 125 K N 1.990 122.662 120.400 0.454 0.000 2.498 125 K HA 0.469 4.789 4.320 0.000 0.000 0.254 125 K C -0.965 175.796 176.600 0.269 0.000 0.933 125 K CA -0.691 55.646 56.287 0.082 0.000 0.806 125 K CB 2.155 34.617 32.500 -0.064 0.000 1.301 125 K HN 0.465 nan 8.250 nan 0.000 0.432 126 F N -1.023 118.954 119.950 0.044 0.000 2.588 126 F HA 0.722 5.250 4.527 0.001 0.000 0.314 126 F C -0.729 175.117 175.800 0.076 0.000 1.069 126 F CA -1.351 56.724 58.000 0.127 0.000 0.931 126 F CB 0.878 40.014 39.000 0.226 0.000 1.260 126 F HN 0.177 nan 8.300 nan 0.000 0.465 127 V N 0.319 120.361 119.914 0.213 0.000 2.581 127 V HA 0.864 4.985 4.120 0.000 0.000 0.303 127 V C -0.895 175.347 176.094 0.246 0.000 1.041 127 V CA -1.054 61.308 62.300 0.104 0.000 0.907 127 V CB 1.177 33.030 31.823 0.049 0.000 0.994 127 V HN 0.821 nan 8.190 nan 0.000 0.442 128 V N 3.365 123.399 119.914 0.200 0.000 2.448 128 V HA 0.654 4.774 4.120 0.000 0.000 0.295 128 V C -0.201 176.067 176.094 0.288 0.000 1.025 128 V CA -0.520 61.946 62.300 0.276 0.000 0.859 128 V CB 1.565 33.615 31.823 0.378 0.000 0.988 128 V HN 1.068 nan 8.190 nan 0.000 0.431 129 K N 5.467 126.049 120.400 0.304 0.000 2.376 129 K HA 0.710 5.030 4.320 0.000 0.000 0.257 129 K C -1.381 175.406 176.600 0.312 0.000 0.939 129 K CA -0.335 56.146 56.287 0.324 0.000 0.809 129 K CB 1.318 33.946 32.500 0.213 0.000 1.121 129 K HN 0.622 nan 8.250 nan 0.000 0.425 130 L N 5.138 126.571 121.223 0.349 0.000 2.322 130 L HA 0.565 4.905 4.340 0.000 0.000 0.279 130 L C -0.532 176.452 176.870 0.190 0.000 1.036 130 L CA -1.137 53.825 54.840 0.204 0.000 0.807 130 L CB 1.147 43.239 42.059 0.055 0.000 1.226 130 L HN 0.489 nan 8.230 nan 0.000 0.433 131 L N 1.701 122.996 121.223 0.119 0.000 2.362 131 L HA 0.507 4.847 4.340 0.000 0.000 0.275 131 L C 0.029 176.938 176.870 0.065 0.000 0.998 131 L CA -0.266 54.638 54.840 0.108 0.000 0.820 131 L CB 2.273 44.382 42.059 0.084 0.000 1.270 131 L HN 0.545 nan 8.230 nan 0.000 0.415 132 T N 0.464 115.061 114.554 0.072 0.000 2.929 132 T HA 0.253 4.603 4.350 0.000 0.000 0.284 132 T C -0.129 174.590 174.700 0.032 0.000 1.014 132 T CA -0.591 61.530 62.100 0.034 0.000 1.051 132 T CB 0.943 69.836 68.868 0.042 0.000 1.028 132 T HN 0.490 nan 8.240 nan 0.000 0.485 133 D N 0.000 120.409 120.400 0.015 0.000 6.856 133 D HA 0.000 4.640 4.640 0.000 0.000 0.175 133 D CA 0.000 54.009 54.000 0.014 0.000 0.868 133 D CB 0.000 40.803 40.800 0.006 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683