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 2owq_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMNSVTVSH APYTITYHND WEPVMSQLVE FYNEVASWLL RDETSPIPDK DATA SEQUENCE FFIQLKQPLR NKRVCVCGID PYPKDGTGVP FESPNFTKKS IKEIASSISR DATA SEQUENCE LTGVIDYKGY NLNIIDGVIP WNYYLSCKLG ETKSHAIYWD KISKLLLQHI DATA SEQUENCE TKHVSVLYCL GKTDFSNIRA KLEXXVTTIV GYHPAARDXX FEKDRSFEII DATA SEQUENCE NVLLELDNKA PINWAQGFIY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 -1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 -1 S CB 0.000 nan 63.200 nan 0.000 0.593 0 H N 0.904 119.982 119.070 0.014 0.000 2.623 0 H HA 0.863 5.422 4.556 0.004 0.000 0.299 0 H C -0.112 175.192 175.328 -0.039 0.000 1.052 0 H CA 0.018 56.094 56.048 0.046 0.000 1.231 0 H CB 0.181 nan 29.762 nan 0.000 1.389 0 H HN 1.423 nan 8.280 nan 0.000 0.469 1 M N 1.183 120.639 119.600 -0.240 0.000 2.682 1 M HA 0.431 4.914 4.480 0.004 0.000 0.272 1 M C -2.264 173.864 176.300 -0.288 0.000 1.232 1 M CA -0.833 54.359 55.300 -0.181 0.000 0.849 1 M CB 1.939 34.458 32.600 -0.136 0.000 1.695 1 M HN 0.487 nan 8.290 nan 0.000 0.481 2 N N 0.967 119.566 118.700 -0.168 0.000 2.408 2 N HA 0.511 5.253 4.740 0.004 0.000 0.280 2 N C -1.115 174.223 175.510 -0.286 0.000 1.002 2 N CA -0.350 52.582 53.050 -0.197 0.000 0.907 2 N CB 2.108 40.550 38.487 -0.075 0.000 1.161 2 N HN 0.559 nan 8.380 nan 0.000 0.488 3 S N 0.636 116.010 115.700 -0.542 0.000 2.745 3 S HA 0.556 5.029 4.470 0.004 0.000 0.292 3 S C -0.590 173.664 174.600 -0.576 0.000 1.127 3 S CA -0.607 57.238 58.200 -0.591 0.000 1.007 3 S CB 2.061 64.827 63.200 -0.724 0.000 1.165 3 S HN 0.271 nan 8.310 nan 0.000 0.544 4 V N 0.273 120.015 119.914 -0.288 0.000 2.971 4 V HA 0.755 4.877 4.120 0.004 0.000 0.309 4 V C -0.917 175.253 176.094 0.126 0.000 1.130 4 V CA -0.118 62.154 62.300 -0.048 0.000 0.964 4 V CB 2.365 34.164 31.823 -0.039 0.000 1.029 4 V HN 0.882 nan 8.190 nan 0.000 0.427 5 T N 3.571 118.215 114.554 0.150 0.000 2.900 5 T HA 0.666 5.019 4.350 0.004 0.000 0.303 5 T C -1.483 173.227 174.700 0.018 0.000 1.142 5 T CA -0.286 61.871 62.100 0.094 0.000 1.007 5 T CB 1.686 70.607 68.868 0.089 0.000 1.156 5 T HN 0.562 nan 8.240 nan 0.000 0.490 6 V N 3.497 123.405 119.914 -0.010 0.000 2.472 6 V HA 0.730 4.852 4.120 0.004 0.000 0.290 6 V C 0.217 176.250 176.094 -0.102 0.000 1.037 6 V CA -0.094 62.184 62.300 -0.037 0.000 0.908 6 V CB 1.570 33.374 31.823 -0.031 0.000 0.985 6 V HN 1.028 nan 8.190 nan 0.000 0.454 7 S N 1.796 117.413 115.700 -0.138 0.000 3.642 7 S HA 0.636 5.109 4.470 0.004 0.000 0.312 7 S C -1.488 172.790 174.600 -0.537 0.000 1.117 7 S CA -0.586 57.462 58.200 -0.254 0.000 1.104 7 S CB 1.367 64.586 63.200 0.032 0.000 1.397 7 S HN 0.853 nan 8.310 nan 0.000 0.756 8 H N 0.147 119.262 119.070 0.075 0.000 3.172 8 H HA 0.665 5.224 4.556 0.004 0.000 0.322 8 H C -0.524 174.502 175.328 -0.503 0.000 1.003 8 H CA -0.046 55.915 56.048 -0.146 0.000 1.466 8 H CB 1.020 30.759 29.762 -0.039 0.000 1.673 8 H HN 0.981 nan 8.280 nan 0.000 0.512 9 A N 3.985 125.960 122.820 -1.407 0.000 1.507 9 A HA -0.128 4.194 4.320 0.004 0.000 0.191 9 A C -1.754 175.790 177.584 -0.067 0.000 1.258 9 A CA -0.143 51.354 52.037 -0.901 0.000 0.630 9 A CB -0.516 18.138 19.000 -0.576 0.000 1.129 9 A HN 0.645 nan 8.150 nan 0.000 0.175 10 P HA 0.155 nan 4.420 nan 0.000 0.252 10 P C 0.551 177.924 177.300 0.122 0.000 1.265 10 P CA 1.227 64.328 63.100 0.001 0.000 0.775 10 P CB -0.390 31.353 31.700 0.072 0.000 1.128 11 Y N -3.378 116.995 120.300 0.123 0.000 3.694 11 Y HA -0.242 4.311 4.550 0.004 0.000 0.400 11 Y C 0.755 176.658 175.900 0.006 0.000 1.200 11 Y CA 1.743 59.873 58.100 0.050 0.000 2.245 11 Y CB -2.468 36.017 38.460 0.041 0.000 0.883 11 Y HN 0.174 nan 8.280 nan 0.000 0.478 12 T N 0.432 115.077 114.554 0.151 0.000 2.991 12 T HA 0.698 5.051 4.350 0.004 0.000 0.303 12 T C -0.924 173.807 174.700 0.051 0.000 1.015 12 T CA -0.433 61.715 62.100 0.079 0.000 1.007 12 T CB 0.598 69.513 68.868 0.079 0.000 1.034 12 T HN 0.173 nan 8.240 nan 0.000 0.446 13 I N 4.548 125.121 120.570 0.005 0.000 2.354 13 I HA 0.316 4.489 4.170 0.004 0.000 0.286 13 I C 0.415 176.587 176.117 0.092 0.000 1.007 13 I CA -0.613 60.680 61.300 -0.012 0.000 1.167 13 I CB 1.905 39.753 38.000 -0.254 0.000 1.320 13 I HN 0.499 nan 8.210 nan 0.000 0.458 14 T N 6.235 120.840 114.554 0.085 0.000 2.806 14 T HA 0.481 4.834 4.350 0.004 0.000 0.290 14 T C -0.772 174.001 174.700 0.121 0.000 0.966 14 T CA -0.160 61.973 62.100 0.056 0.000 1.060 14 T CB 0.420 69.300 68.868 0.019 0.000 0.927 14 T HN 0.465 nan 8.240 nan 0.000 0.485 15 Y N 0.271 120.574 120.300 0.006 0.000 2.562 15 Y HA 0.627 5.179 4.550 0.004 0.000 0.345 15 Y C -0.500 175.491 175.900 0.151 0.000 1.045 15 Y CA -1.667 56.452 58.100 0.030 0.000 1.028 15 Y CB 0.708 39.154 38.460 -0.024 0.000 1.297 15 Y HN 0.679 nan 8.280 nan 0.000 0.463 16 H N 2.733 121.995 119.070 0.319 0.000 2.732 16 H HA 0.167 4.726 4.556 0.005 0.000 0.351 16 H C 1.366 176.928 175.328 0.389 0.000 1.090 16 H CA 0.650 56.869 56.048 0.285 0.000 1.431 16 H CB 0.928 30.895 29.762 0.341 0.000 1.447 16 H HN 0.878 nan 8.280 nan 0.000 0.582 17 N N 2.888 121.386 118.700 -0.336 0.000 2.139 17 N HA -0.299 4.443 4.740 0.004 0.000 0.199 17 N C 0.684 176.316 175.510 0.203 0.000 1.003 17 N CA 2.174 55.158 53.050 -0.110 0.000 0.892 17 N CB -0.098 38.196 38.487 -0.323 0.000 1.039 17 N HN 0.738 nan 8.380 nan 0.000 0.461 18 D N -0.889 119.725 120.400 0.358 0.000 2.265 18 D HA -0.148 4.494 4.640 0.004 0.000 0.208 18 D C 1.193 177.578 176.300 0.143 0.000 0.977 18 D CA 0.729 54.841 54.000 0.187 0.000 0.871 18 D CB -0.513 40.258 40.800 -0.049 0.000 0.925 18 D HN 0.535 nan 8.370 nan 0.000 0.485 19 W N 0.881 122.356 121.300 0.293 0.000 3.256 19 W HA 0.112 4.774 4.660 0.004 0.000 0.269 19 W C 2.076 178.525 176.519 -0.117 0.000 1.310 19 W CA -0.391 57.013 57.345 0.098 0.000 1.673 19 W CB -0.016 29.502 29.460 0.096 0.000 1.115 19 W HN -0.086 nan 8.180 nan 0.000 0.686 20 E N 1.757 122.094 120.200 0.230 0.000 2.065 20 E HA -0.230 4.123 4.350 0.004 0.000 0.201 20 E C -0.509 176.064 176.600 -0.045 0.000 1.016 20 E CA 1.926 58.396 56.400 0.117 0.000 0.818 20 E CB -1.307 28.504 29.700 0.186 0.000 0.749 20 E HN 0.020 nan 8.360 nan 0.000 0.453 21 P HA -0.115 nan 4.420 nan 0.000 0.224 21 P C 0.701 177.901 177.300 -0.167 0.000 1.142 21 P CA 0.878 63.920 63.100 -0.096 0.000 0.778 21 P CB 0.189 31.864 31.700 -0.043 0.000 0.764 22 V N -2.308 117.459 119.914 -0.245 0.000 3.604 22 V HA 0.072 4.195 4.120 0.004 0.000 0.277 22 V C 1.743 177.733 176.094 -0.174 0.000 1.399 22 V CA 0.540 62.724 62.300 -0.194 0.000 1.034 22 V CB -0.341 31.353 31.823 -0.215 0.000 0.824 22 V HN 0.019 nan 8.190 nan 0.000 0.439 23 M N -0.261 119.192 119.600 -0.244 0.000 2.319 23 M HA -0.016 4.467 4.480 0.004 0.000 0.265 23 M C 2.374 178.538 176.300 -0.226 0.000 1.068 23 M CA 1.424 56.525 55.300 -0.332 0.000 1.118 23 M CB -1.278 30.953 32.600 -0.616 0.000 1.395 23 M HN 0.403 nan 8.290 nan 0.000 0.435 24 S N 0.278 115.875 115.700 -0.171 0.000 2.356 24 S HA -0.168 4.305 4.470 0.004 0.000 0.223 24 S C 1.916 176.399 174.600 -0.195 0.000 1.032 24 S CA 1.292 59.407 58.200 -0.142 0.000 1.005 24 S CB -0.012 63.125 63.200 -0.105 0.000 0.867 24 S HN 0.543 nan 8.310 nan 0.000 0.449 25 Q N -0.151 119.496 119.800 -0.255 0.000 2.119 25 Q HA -0.065 4.277 4.340 0.004 0.000 0.201 25 Q C 2.183 177.870 176.000 -0.521 0.000 0.972 25 Q CA 1.345 56.855 55.803 -0.488 0.000 0.847 25 Q CB -0.304 28.140 28.738 -0.489 0.000 0.903 25 Q HN 0.502 nan 8.270 nan 0.000 0.433 26 L N 0.126 121.226 121.223 -0.206 0.000 2.131 26 L HA -0.129 4.214 4.340 0.004 0.000 0.210 26 L C 1.961 178.839 176.870 0.013 0.000 1.092 26 L CA 1.378 56.214 54.840 -0.007 0.000 0.759 26 L CB -0.378 41.657 42.059 -0.040 0.000 0.903 26 L HN -0.034 nan 8.230 nan 0.000 0.435 27 V N -0.423 119.445 119.914 -0.077 0.000 2.323 27 V HA -0.219 3.904 4.120 0.004 0.000 0.244 27 V C 2.529 178.652 176.094 0.050 0.000 1.041 27 V CA 1.772 64.065 62.300 -0.013 0.000 1.025 27 V CB -0.550 31.238 31.823 -0.058 0.000 0.656 27 V HN 0.462 nan 8.190 nan 0.000 0.451 28 E N -0.322 119.851 120.200 -0.045 0.000 2.058 28 E HA -0.212 4.140 4.350 0.004 0.000 0.194 28 E C 2.162 178.851 176.600 0.148 0.000 0.997 28 E CA 1.504 57.892 56.400 -0.020 0.000 0.801 28 E CB -0.176 29.419 29.700 -0.176 0.000 0.746 28 E HN 0.539 nan 8.360 nan 0.000 0.450 29 F N -0.588 119.419 119.950 0.095 0.000 2.206 29 F HA -0.131 4.398 4.527 0.004 0.000 0.298 29 F C 2.210 178.086 175.800 0.128 0.000 1.090 29 F CA 0.594 58.657 58.000 0.105 0.000 1.323 29 F CB -0.942 38.136 39.000 0.130 0.000 1.028 29 F HN 0.093 nan 8.300 nan 0.000 0.492 30 Y N 1.073 121.507 120.300 0.223 0.000 2.337 30 Y HA -0.095 4.458 4.550 0.004 0.000 0.293 30 Y C 2.126 178.088 175.900 0.103 0.000 1.123 30 Y CA 1.135 59.314 58.100 0.132 0.000 1.201 30 Y CB -0.546 38.010 38.460 0.160 0.000 1.011 30 Y HN -0.090 nan 8.280 nan 0.000 0.545 31 N N 0.806 119.580 118.700 0.122 0.000 2.166 31 N HA -0.181 4.562 4.740 0.004 0.000 0.186 31 N C 1.403 176.917 175.510 0.007 0.000 1.019 31 N CA 1.742 54.839 53.050 0.077 0.000 0.856 31 N CB -0.478 38.121 38.487 0.187 0.000 0.993 31 N HN 0.727 nan 8.380 nan 0.000 0.426 32 E N -0.177 120.066 120.200 0.072 0.000 2.494 32 E HA 0.054 4.406 4.350 0.004 0.000 0.193 32 E C 0.837 177.525 176.600 0.146 0.000 1.074 32 E CA 0.314 56.784 56.400 0.116 0.000 0.867 32 E CB 0.274 30.055 29.700 0.135 0.000 0.924 32 E HN 0.018 nan 8.360 nan 0.000 0.502 33 V N -0.223 119.692 119.914 0.001 0.000 3.245 33 V HA 0.151 4.273 4.120 0.004 0.000 0.246 33 V C 2.015 177.935 176.094 -0.290 0.000 1.487 33 V CA 0.667 62.925 62.300 -0.070 0.000 1.154 33 V CB 0.628 32.352 31.823 -0.164 0.000 0.971 33 V HN 0.367 nan 8.190 nan 0.000 0.443 34 A N 1.335 123.840 122.820 -0.526 0.000 1.917 34 A HA -0.258 4.064 4.320 0.004 0.000 0.219 34 A C 2.435 179.769 177.584 -0.417 0.000 1.182 34 A CA 2.815 54.440 52.037 -0.687 0.000 0.633 34 A CB -0.733 17.746 19.000 -0.869 0.000 0.819 34 A HN 0.744 nan 8.150 nan 0.000 0.448 35 S N -1.676 113.817 115.700 -0.344 0.000 2.368 35 S HA -0.208 4.264 4.470 0.004 0.000 0.225 35 S C 1.877 176.228 174.600 -0.416 0.000 1.030 35 S CA 1.150 59.120 58.200 -0.383 0.000 0.999 35 S CB -0.748 62.157 63.200 -0.491 0.000 0.844 35 S HN 0.715 nan 8.310 nan 0.000 0.459 36 W N 0.917 121.963 121.300 -0.424 0.000 2.402 36 W HA 0.151 4.813 4.660 0.004 0.000 0.286 36 W C 2.177 178.205 176.519 -0.818 0.000 1.221 36 W CA 0.312 57.334 57.345 -0.537 0.000 1.257 36 W CB -0.587 28.533 29.460 -0.567 0.000 1.120 36 W HN 0.399 nan 8.180 nan 0.000 0.551 37 L N -0.076 120.714 121.223 -0.722 0.000 2.068 37 L HA -0.090 4.253 4.340 0.004 0.000 0.204 37 L C 2.064 178.709 176.870 -0.375 0.000 1.076 37 L CA 1.485 55.825 54.840 -0.833 0.000 0.753 37 L CB -1.113 40.454 42.059 -0.819 0.000 0.910 37 L HN -0.262 nan 8.230 nan 0.000 0.439 38 L N 0.007 121.098 121.223 -0.221 0.000 2.450 38 L HA -0.081 4.261 4.340 0.004 0.000 0.224 38 L C 2.532 179.375 176.870 -0.046 0.000 1.149 38 L CA 1.152 55.953 54.840 -0.065 0.000 0.816 38 L CB -1.300 40.712 42.059 -0.078 0.000 0.932 38 L HN 0.323 nan 8.230 nan 0.000 0.449 39 R N -0.213 120.238 120.500 -0.082 0.000 2.127 39 R HA -0.099 4.244 4.340 0.004 0.000 0.238 39 R C -0.061 176.260 176.300 0.035 0.000 1.134 39 R CA 0.955 57.033 56.100 -0.036 0.000 0.975 39 R CB 0.072 30.344 30.300 -0.046 0.000 0.865 39 R HN 0.340 nan 8.270 nan 0.000 0.447 40 D N 0.559 121.019 120.400 0.099 0.000 2.277 40 D HA 0.103 4.746 4.640 0.004 0.000 0.250 40 D C -0.622 175.768 176.300 0.149 0.000 1.032 40 D CA -0.324 53.766 54.000 0.150 0.000 0.947 40 D CB 1.064 42.020 40.800 0.260 0.000 1.159 40 D HN 0.064 nan 8.370 nan 0.000 0.460 41 E N 0.506 120.774 120.200 0.114 0.000 2.351 41 E HA 0.180 4.532 4.350 0.004 0.000 0.266 41 E C 0.038 176.730 176.600 0.154 0.000 1.031 41 E CA 0.173 56.637 56.400 0.107 0.000 0.911 41 E CB 0.541 30.282 29.700 0.069 0.000 0.986 41 E HN 0.385 nan 8.360 nan 0.000 0.446 42 T N -0.237 114.430 114.554 0.188 0.000 2.940 42 T HA 0.462 4.814 4.350 0.004 0.000 0.288 42 T C -0.152 174.672 174.700 0.205 0.000 1.033 42 T CA -0.960 61.304 62.100 0.274 0.000 1.033 42 T CB 1.867 71.019 68.868 0.474 0.000 1.079 42 T HN 0.193 nan 8.240 nan 0.000 0.496 43 S N 2.775 118.602 115.700 0.211 0.000 2.596 43 S HA 0.605 5.077 4.470 0.004 0.000 0.318 43 S C -2.616 172.090 174.600 0.177 0.000 1.097 43 S CA -1.562 56.733 58.200 0.159 0.000 1.080 43 S CB 0.868 64.135 63.200 0.111 0.000 0.991 43 S HN 0.675 nan 8.310 nan 0.000 0.471 44 P HA 0.373 nan 4.420 nan 0.000 0.302 44 P C 0.130 177.505 177.300 0.126 0.000 1.307 44 P CA -0.854 62.326 63.100 0.132 0.000 0.754 44 P CB 0.292 32.039 31.700 0.078 0.000 1.298 45 I N -3.811 116.753 120.570 -0.009 0.000 2.754 45 I HA 0.142 4.315 4.170 0.004 0.000 0.285 45 I C -1.685 174.143 176.117 -0.483 0.000 1.166 45 I CA -1.761 59.458 61.300 -0.135 0.000 1.417 45 I CB -0.526 37.423 38.000 -0.084 0.000 1.382 45 I HN 0.099 nan 8.210 nan 0.000 0.588 46 P HA -0.203 nan 4.420 nan 0.000 0.218 46 P C 0.816 177.680 177.300 -0.726 0.000 1.154 46 P CA 1.582 63.857 63.100 -1.376 0.000 0.872 46 P CB -0.041 31.297 31.700 -0.604 0.000 0.790 47 D N -1.126 119.081 120.400 -0.321 0.000 2.311 47 D HA -0.125 4.518 4.640 0.004 0.000 0.212 47 D C 1.409 177.661 176.300 -0.080 0.000 0.972 47 D CA 1.030 54.958 54.000 -0.120 0.000 0.887 47 D CB -0.138 40.632 40.800 -0.050 0.000 0.915 47 D HN 0.234 nan 8.370 nan 0.000 0.497 48 K N -0.443 119.873 120.400 -0.140 0.000 2.358 48 K HA 0.075 4.397 4.320 0.004 0.000 0.200 48 K C 1.503 178.099 176.600 -0.006 0.000 1.030 48 K CA -0.282 55.978 56.287 -0.045 0.000 1.097 48 K CB 0.089 32.573 32.500 -0.027 0.000 0.862 48 K HN 0.058 nan 8.250 nan 0.000 0.534 49 F N 0.932 120.774 119.950 -0.180 0.000 2.063 49 F HA -0.187 4.342 4.527 0.004 0.000 0.298 49 F C 1.568 176.975 175.800 -0.655 0.000 1.109 49 F CA 1.405 59.108 58.000 -0.495 0.000 1.212 49 F CB -0.700 37.863 39.000 -0.728 0.000 0.973 49 F HN -0.062 nan 8.300 nan 0.000 0.480 50 F N -0.709 119.277 119.950 0.060 0.000 2.661 50 F HA 0.237 4.767 4.527 0.004 0.000 0.306 50 F C 1.921 177.679 175.800 -0.069 0.000 1.094 50 F CA -0.336 57.624 58.000 -0.066 0.000 1.254 50 F CB -0.935 38.024 39.000 -0.069 0.000 1.040 50 F HN -0.101 nan 8.300 nan 0.000 0.562 51 I N -1.382 119.239 120.570 0.085 0.000 2.423 51 I HA -0.256 3.916 4.170 0.004 0.000 0.254 51 I C 2.163 178.315 176.117 0.059 0.000 1.151 51 I CA 1.460 62.801 61.300 0.068 0.000 1.421 51 I CB -0.392 37.638 38.000 0.049 0.000 1.079 51 I HN 0.078 nan 8.210 nan 0.000 0.431 52 Q N 1.290 121.113 119.800 0.037 0.000 2.488 52 Q HA 0.100 4.442 4.340 0.004 0.000 0.211 52 Q C 1.792 177.847 176.000 0.092 0.000 0.967 52 Q CA 0.948 56.816 55.803 0.109 0.000 0.926 52 Q CB -0.309 28.510 28.738 0.135 0.000 0.992 52 Q HN 0.691 nan 8.270 nan 0.000 0.506 53 L N -0.515 120.651 121.223 -0.095 0.000 2.552 53 L HA -0.007 4.335 4.340 0.004 0.000 0.227 53 L C 1.562 178.367 176.870 -0.109 0.000 1.146 53 L CA 0.582 55.111 54.840 -0.519 0.000 0.858 53 L CB -0.098 41.647 42.059 -0.524 0.000 0.969 53 L HN 0.093 nan 8.230 nan 0.000 0.451 54 K N -0.346 120.107 120.400 0.089 0.000 2.525 54 K HA 0.007 4.329 4.320 0.004 0.000 0.192 54 K C 0.414 177.155 176.600 0.234 0.000 1.029 54 K CA 0.137 56.536 56.287 0.186 0.000 1.029 54 K CB 0.211 32.786 32.500 0.125 0.000 0.814 54 K HN 0.236 nan 8.250 nan 0.000 0.503 55 Q N 1.186 121.146 119.800 0.267 0.000 2.288 55 Q HA 0.186 4.528 4.340 0.004 0.000 0.254 55 Q C -2.436 173.664 176.000 0.167 0.000 0.932 55 Q CA -2.178 53.748 55.803 0.206 0.000 0.902 55 Q CB 0.920 29.796 28.738 0.231 0.000 1.203 55 Q HN -0.002 nan 8.270 nan 0.000 0.415 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C 0.178 177.291 177.300 -0.311 0.000 1.223 56 P CA 0.078 62.817 63.100 -0.603 0.000 0.784 56 P CB 0.660 31.976 31.700 -0.639 0.000 0.923 57 L N 1.484 122.435 121.223 -0.454 0.000 2.609 57 L HA 0.168 4.511 4.340 0.004 0.000 0.230 57 L C 2.391 179.045 176.870 -0.360 0.000 1.087 57 L CA 0.131 54.626 54.840 -0.575 0.000 0.874 57 L CB -0.285 41.021 42.059 -1.255 0.000 1.114 57 L HN 0.338 nan 8.230 nan 0.000 0.488 58 R N 0.855 121.223 120.500 -0.221 0.000 2.120 58 R HA -0.126 4.217 4.340 0.004 0.000 0.234 58 R C 0.944 177.215 176.300 -0.049 0.000 1.123 58 R CA 1.758 57.835 56.100 -0.039 0.000 0.975 58 R CB -0.742 29.556 30.300 -0.003 0.000 0.866 58 R HN 0.385 nan 8.270 nan 0.000 0.446 59 N N 0.570 119.216 118.700 -0.090 0.000 2.279 59 N HA 0.072 4.815 4.740 0.004 0.000 0.226 59 N C -0.857 174.604 175.510 -0.081 0.000 1.126 59 N CA -0.250 52.755 53.050 -0.075 0.000 0.846 59 N CB 0.546 38.990 38.487 -0.072 0.000 1.050 59 N HN -0.001 nan 8.380 nan 0.000 0.502 60 K N 0.865 121.213 120.400 -0.087 0.000 2.292 60 K HA 0.345 4.668 4.320 0.004 0.000 0.257 60 K C 0.703 177.265 176.600 -0.064 0.000 0.940 60 K CA -0.373 55.865 56.287 -0.081 0.000 0.811 60 K CB 2.350 34.794 32.500 -0.094 0.000 1.120 60 K HN 0.364 nan 8.250 nan 0.000 0.428 61 R N -0.282 120.180 120.500 -0.063 0.000 2.453 61 R HA 0.260 4.603 4.340 0.004 0.000 0.233 61 R C 0.037 176.317 176.300 -0.034 0.000 0.895 61 R CA -0.209 55.860 56.100 -0.052 0.000 1.028 61 R CB 0.528 30.790 30.300 -0.063 0.000 1.255 61 R HN 0.124 nan 8.270 nan 0.000 0.571 62 V N 1.612 121.510 119.914 -0.027 0.000 2.588 62 V HA 0.322 4.445 4.120 0.004 0.000 0.304 62 V C -0.956 175.178 176.094 0.066 0.000 1.042 62 V CA -1.117 61.202 62.300 0.031 0.000 0.877 62 V CB 2.030 33.880 31.823 0.045 0.000 0.996 62 V HN 0.314 nan 8.190 nan 0.000 0.425 63 C N 6.032 125.393 119.300 0.101 0.000 2.298 63 C HA 0.746 5.208 4.460 0.004 0.000 0.323 63 C C -0.174 174.929 174.990 0.189 0.000 1.284 63 C CA -0.289 58.808 59.018 0.133 0.000 1.577 63 C CB 0.299 28.088 27.740 0.082 0.000 2.249 63 C HN 0.699 nan 8.230 nan 0.000 0.497 64 V N 6.549 126.593 119.914 0.216 0.000 2.333 64 V HA 0.335 4.457 4.120 0.004 0.000 0.274 64 V C 0.367 176.608 176.094 0.246 0.000 1.028 64 V CA -0.327 62.062 62.300 0.149 0.000 0.851 64 V CB 0.723 32.582 31.823 0.059 0.000 1.000 64 V HN 0.990 nan 8.190 nan 0.000 0.456 65 C N 5.183 124.586 119.300 0.171 0.000 2.298 65 C HA 0.851 5.313 4.460 0.004 0.000 0.323 65 C C 0.898 176.099 174.990 0.353 0.000 1.284 65 C CA -0.263 58.953 59.018 0.331 0.000 1.577 65 C CB -0.101 27.824 27.740 0.308 0.000 2.249 65 C HN 1.026 nan 8.230 nan 0.000 0.497 66 G N 3.856 112.889 108.800 0.388 0.000 2.462 66 G HA2 0.469 4.431 3.960 0.004 0.000 0.319 66 G HA3 0.469 4.431 3.960 0.004 0.000 0.319 66 G C 0.531 175.528 174.900 0.161 0.000 1.171 66 G CA -0.475 44.753 45.100 0.213 0.000 0.920 66 G HN 0.756 nan 8.290 nan 0.000 0.499 67 I N -0.308 120.232 120.570 -0.049 0.000 2.353 67 I HA 0.117 4.289 4.170 0.004 0.000 0.248 67 I C 0.450 176.383 176.117 -0.307 0.000 1.119 67 I CA 1.187 62.216 61.300 -0.451 0.000 1.417 67 I CB -0.231 37.416 38.000 -0.588 0.000 1.078 67 I HN 0.675 nan 8.210 nan 0.000 0.421 68 D N -2.275 117.988 120.400 -0.229 0.000 2.710 68 D HA 0.301 4.944 4.640 0.004 0.000 0.276 68 D C -3.021 173.096 176.300 -0.305 0.000 1.267 68 D CA -1.505 52.368 54.000 -0.212 0.000 0.772 68 D CB 0.299 41.102 40.800 0.006 0.000 1.299 68 D HN -0.251 nan 8.370 nan 0.000 0.421 69 P HA 0.158 nan 4.420 nan 0.000 0.271 69 P C -0.432 176.738 177.300 -0.217 0.000 1.233 69 P CA -0.081 62.832 63.100 -0.313 0.000 0.789 69 P CB 0.022 31.619 31.700 -0.172 0.000 0.951 70 Y N 1.220 121.458 120.300 -0.103 0.000 2.805 70 Y HA -0.058 4.495 4.550 0.004 0.000 0.337 70 Y C -0.651 175.234 175.900 -0.024 0.000 1.252 70 Y CA -0.800 57.271 58.100 -0.050 0.000 1.515 70 Y CB -1.021 37.421 38.460 -0.031 0.000 1.305 70 Y HN 0.454 nan 8.280 nan 0.000 0.600 71 P HA -0.149 nan 4.420 nan 0.000 0.219 71 P C -0.445 176.902 177.300 0.080 0.000 1.146 71 P CA 1.593 64.742 63.100 0.082 0.000 0.808 71 P CB 0.501 32.237 31.700 0.061 0.000 0.779 72 K N -0.570 119.887 120.400 0.094 0.000 2.469 72 K HA 0.214 4.537 4.320 0.004 0.000 0.254 72 K C -0.302 176.334 176.600 0.061 0.000 0.939 72 K CA -0.748 55.576 56.287 0.061 0.000 0.812 72 K CB 1.872 34.389 32.500 0.028 0.000 1.301 72 K HN -0.219 nan 8.250 nan 0.000 0.433 73 D N 0.078 120.509 120.400 0.051 0.000 3.076 73 D HA -0.127 4.515 4.640 0.004 0.000 0.218 73 D C 0.233 176.583 176.300 0.085 0.000 1.156 73 D CA 1.189 55.212 54.000 0.039 0.000 0.921 73 D CB -1.119 39.672 40.800 -0.015 0.000 1.113 73 D HN 0.859 nan 8.370 nan 0.000 0.418 74 G N 0.518 109.398 108.800 0.133 0.000 2.432 74 G HA2 0.264 4.227 3.960 0.004 0.000 0.239 74 G HA3 0.264 4.227 3.960 0.004 0.000 0.239 74 G C 1.196 176.153 174.900 0.096 0.000 1.291 74 G CA 0.751 45.945 45.100 0.156 0.000 0.863 74 G HN 0.224 nan 8.290 nan 0.000 0.560 75 T N -1.713 112.894 114.554 0.089 0.000 3.001 75 T HA 0.400 4.753 4.350 0.004 0.000 0.251 75 T C 1.755 176.474 174.700 0.032 0.000 1.040 75 T CA 0.906 63.043 62.100 0.061 0.000 0.985 75 T CB 0.444 69.358 68.868 0.077 0.000 1.011 75 T HN 2.005 nan 8.240 nan 0.000 0.509 76 G N 0.855 109.658 108.800 0.006 0.000 2.254 76 G HA2 -0.200 3.763 3.960 0.004 0.000 0.225 76 G HA3 -0.200 3.763 3.960 0.004 0.000 0.225 76 G C -0.008 174.862 174.900 -0.050 0.000 1.003 76 G CA -0.149 44.931 45.100 -0.034 0.000 0.622 76 G HN 0.711 nan 8.290 nan 0.000 0.507 77 V N 3.132 123.047 119.914 0.001 0.000 2.364 77 V HA 0.469 4.592 4.120 0.004 0.000 0.272 77 V C -1.810 174.295 176.094 0.019 0.000 1.036 77 V CA -1.591 60.727 62.300 0.030 0.000 0.880 77 V CB 1.443 33.312 31.823 0.077 0.000 0.991 77 V HN 0.122 nan 8.190 nan 0.000 0.460 78 P HA 0.190 nan 4.420 nan 0.000 0.264 78 P C 0.214 177.585 177.300 0.119 0.000 1.193 78 P CA 0.390 63.422 63.100 -0.112 0.000 0.763 78 P CB 0.053 31.726 31.700 -0.045 0.000 0.810 79 F N -1.151 118.745 119.950 -0.090 0.000 2.611 79 F HA -0.252 4.278 4.527 0.006 0.000 0.542 79 F C 0.948 176.934 175.800 0.311 0.000 0.522 79 F CA 1.164 59.192 58.000 0.046 0.000 0.997 79 F CB -1.626 37.421 39.000 0.079 0.000 1.739 79 F HN 0.323 nan 8.300 nan 0.000 0.263 80 E N 1.625 122.053 120.200 0.379 0.000 2.480 80 E HA 0.250 4.603 4.350 0.004 0.000 0.258 80 E C -0.057 176.741 176.600 0.331 0.000 0.984 80 E CA 0.610 57.198 56.400 0.314 0.000 0.930 80 E CB 0.690 30.508 29.700 0.197 0.000 0.936 80 E HN 0.158 nan 8.360 nan 0.000 0.466 81 S N 5.203 121.065 115.700 0.270 0.000 2.664 81 S HA 0.321 4.793 4.470 0.004 0.000 0.262 81 S C -2.059 172.652 174.600 0.183 0.000 1.229 81 S CA -1.540 56.756 58.200 0.160 0.000 1.151 81 S CB 1.112 64.355 63.200 0.071 0.000 1.054 81 S HN 0.447 nan 8.310 nan 0.000 0.483 82 P HA -0.093 nan 4.420 nan 0.000 0.218 82 P C 0.888 178.263 177.300 0.125 0.000 1.146 82 P CA 0.978 64.147 63.100 0.115 0.000 0.813 82 P CB 0.030 31.779 31.700 0.081 0.000 0.778 83 N N -1.624 117.151 118.700 0.124 0.000 2.230 83 N HA -0.031 4.712 4.740 0.004 0.000 0.202 83 N C 0.142 175.785 175.510 0.222 0.000 1.119 83 N CA -0.606 52.525 53.050 0.134 0.000 0.851 83 N CB -0.908 37.625 38.487 0.077 0.000 0.990 83 N HN -0.060 nan 8.380 nan 0.000 0.497 84 F N 1.620 121.599 119.950 0.047 0.000 2.797 84 F HA -0.263 4.266 4.527 0.004 0.000 0.273 84 F C 0.408 176.232 175.800 0.040 0.000 1.020 84 F CA 0.964 59.005 58.000 0.069 0.000 0.961 84 F CB -1.640 37.425 39.000 0.110 0.000 1.020 84 F HN 0.353 nan 8.300 nan 0.000 0.840 85 T N -2.300 112.179 114.554 -0.125 0.000 2.958 85 T HA 0.225 4.577 4.350 0.004 0.000 0.256 85 T C 0.537 175.102 174.700 -0.226 0.000 0.983 85 T CA -0.382 61.617 62.100 -0.168 0.000 0.924 85 T CB 0.281 69.100 68.868 -0.083 0.000 1.136 85 T HN 0.128 nan 8.240 nan 0.000 0.506 86 K N 2.358 122.592 120.400 -0.276 0.000 2.339 86 K HA 0.316 4.639 4.320 0.004 0.000 0.286 86 K C 0.935 177.428 176.600 -0.177 0.000 1.050 86 K CA -0.172 55.922 56.287 -0.321 0.000 0.956 86 K CB 1.885 33.951 32.500 -0.724 0.000 0.990 86 K HN 0.199 nan 8.250 nan 0.000 0.475 87 K N 1.573 121.927 120.400 -0.077 0.000 2.063 87 K HA -0.163 4.159 4.320 0.004 0.000 0.208 87 K C 1.678 178.317 176.600 0.064 0.000 1.048 87 K CA 1.636 57.918 56.287 -0.009 0.000 0.928 87 K CB 0.178 32.706 32.500 0.046 0.000 0.713 87 K HN 0.442 nan 8.250 nan 0.000 0.442 88 S N 0.800 116.612 115.700 0.188 0.000 2.356 88 S HA -0.159 4.314 4.470 0.004 0.000 0.223 88 S C 1.798 176.520 174.600 0.202 0.000 1.032 88 S CA 1.288 59.620 58.200 0.220 0.000 1.005 88 S CB -0.208 63.189 63.200 0.329 0.000 0.867 88 S HN 0.273 nan 8.310 nan 0.000 0.449 89 I N 1.495 122.234 120.570 0.282 0.000 2.546 89 I HA -0.037 4.136 4.170 0.004 0.000 0.255 89 I C 1.809 178.039 176.117 0.188 0.000 1.163 89 I CA 1.252 62.723 61.300 0.285 0.000 1.457 89 I CB -0.177 38.090 38.000 0.444 0.000 1.092 89 I HN 0.090 nan 8.210 nan 0.000 0.434 90 K N -0.014 120.366 120.400 -0.034 0.000 2.155 90 K HA -0.096 4.227 4.320 0.004 0.000 0.203 90 K C 1.876 178.504 176.600 0.047 0.000 1.052 90 K CA 0.940 57.151 56.287 -0.127 0.000 0.948 90 K CB -0.035 32.236 32.500 -0.381 0.000 0.728 90 K HN 0.242 nan 8.250 nan 0.000 0.448 91 E N 0.834 121.044 120.200 0.016 0.000 2.112 91 E HA -0.077 4.276 4.350 0.004 0.000 0.190 91 E C 2.034 178.584 176.600 -0.083 0.000 0.979 91 E CA 0.802 57.203 56.400 0.001 0.000 0.814 91 E CB -0.039 29.674 29.700 0.021 0.000 0.762 91 E HN 0.311 nan 8.360 nan 0.000 0.460 92 I N 1.292 121.790 120.570 -0.119 0.000 2.179 92 I HA -0.261 3.911 4.170 0.004 0.000 0.242 92 I C 2.527 178.362 176.117 -0.469 0.000 1.088 92 I CA 1.141 62.273 61.300 -0.280 0.000 1.357 92 I CB -0.401 37.433 38.000 -0.278 0.000 1.051 92 I HN -0.011 nan 8.210 nan 0.000 0.409 93 A N 0.278 122.835 122.820 -0.437 0.000 1.892 93 A HA -0.254 4.069 4.320 0.004 0.000 0.218 93 A C 2.480 179.964 177.584 -0.168 0.000 1.188 93 A CA 2.542 54.264 52.037 -0.525 0.000 0.631 93 A CB -0.889 18.195 19.000 0.141 0.000 0.822 93 A HN 0.430 nan 8.150 nan 0.000 0.447 94 S N -0.075 115.639 115.700 0.023 0.000 2.382 94 S HA -0.108 4.364 4.470 0.004 0.000 0.228 94 S C 2.268 176.819 174.600 -0.083 0.000 1.027 94 S CA 1.336 59.581 58.200 0.075 0.000 0.991 94 S CB -0.313 62.939 63.200 0.086 0.000 0.823 94 S HN 0.639 nan 8.310 nan 0.000 0.469 95 S N 1.583 117.157 115.700 -0.211 0.000 2.356 95 S HA -0.029 4.444 4.470 0.004 0.000 0.223 95 S C 1.821 176.279 174.600 -0.235 0.000 1.032 95 S CA 0.955 58.986 58.200 -0.282 0.000 1.005 95 S CB -0.335 62.672 63.200 -0.322 0.000 0.867 95 S HN 0.332 nan 8.310 nan 0.000 0.449 96 I N 1.489 121.886 120.570 -0.289 0.000 2.202 96 I HA -0.093 4.079 4.170 0.004 0.000 0.242 96 I C 2.646 178.813 176.117 0.084 0.000 1.091 96 I CA 1.103 62.277 61.300 -0.210 0.000 1.368 96 I CB -1.781 35.925 38.000 -0.490 0.000 1.058 96 I HN 0.293 nan 8.210 nan 0.000 0.410 97 S N 1.244 117.065 115.700 0.201 0.000 2.374 97 S HA -0.273 4.200 4.470 0.004 0.000 0.227 97 S C 2.225 176.897 174.600 0.120 0.000 1.037 97 S CA 2.203 60.550 58.200 0.245 0.000 1.024 97 S CB -0.218 63.138 63.200 0.260 0.000 0.861 97 S HN 0.556 nan 8.310 nan 0.000 0.456 98 R N 0.665 121.191 120.500 0.044 0.000 2.115 98 R HA 0.188 4.531 4.340 0.004 0.000 0.226 98 R C 2.242 178.544 176.300 0.003 0.000 1.100 98 R CA 1.455 57.562 56.100 0.011 0.000 0.980 98 R CB -0.778 29.488 30.300 -0.056 0.000 0.875 98 R HN 0.450 nan 8.270 nan 0.000 0.445 99 L N 0.892 122.105 121.223 -0.016 0.000 2.044 99 L HA -0.074 4.268 4.340 0.004 0.000 0.205 99 L C 2.414 179.315 176.870 0.051 0.000 1.075 99 L CA 2.002 56.837 54.840 -0.008 0.000 0.747 99 L CB -0.600 41.426 42.059 -0.054 0.000 0.903 99 L HN 0.577 nan 8.230 nan 0.000 0.435 100 T N -4.286 110.329 114.554 0.103 0.000 2.976 100 T HA 0.136 4.489 4.350 0.004 0.000 0.257 100 T C 1.453 176.219 174.700 0.109 0.000 1.051 100 T CA 0.769 62.954 62.100 0.143 0.000 1.141 100 T CB 0.414 69.434 68.868 0.253 0.000 0.881 100 T HN 0.438 nan 8.240 nan 0.000 0.461 101 G N 0.553 109.411 108.800 0.096 0.000 2.168 101 G HA2 -0.152 3.810 3.960 0.004 0.000 0.197 101 G HA3 -0.152 3.810 3.960 0.004 0.000 0.197 101 G C -0.026 174.905 174.900 0.051 0.000 0.997 101 G CA -0.202 44.938 45.100 0.067 0.000 0.658 101 G HN 0.688 nan 8.290 nan 0.000 0.513 102 V N 2.047 121.983 119.914 0.036 0.000 2.427 102 V HA 0.369 4.492 4.120 0.004 0.000 0.268 102 V C 1.731 177.808 176.094 -0.029 0.000 1.046 102 V CA 0.366 62.621 62.300 -0.076 0.000 0.970 102 V CB 0.951 32.544 31.823 -0.385 0.000 1.001 102 V HN 0.342 nan 8.190 nan 0.000 0.476 103 I N 2.002 122.590 120.570 0.031 0.000 2.556 103 I HA 0.140 4.312 4.170 0.004 0.000 0.251 103 I C 0.266 176.423 176.117 0.068 0.000 1.105 103 I CA 0.674 62.016 61.300 0.070 0.000 1.436 103 I CB 0.139 38.160 38.000 0.035 0.000 1.139 103 I HN 0.498 nan 8.210 nan 0.000 0.438 104 D N 1.015 121.456 120.400 0.067 0.000 2.217 104 D HA 0.495 5.137 4.640 0.004 0.000 0.243 104 D C -1.154 175.248 176.300 0.169 0.000 1.054 104 D CA -0.018 53.993 54.000 0.018 0.000 0.838 104 D CB 1.765 42.581 40.800 0.026 0.000 1.162 104 D HN 0.115 nan 8.370 nan 0.000 0.472 105 Y N -1.359 118.917 120.300 -0.039 0.000 2.620 105 Y HA 0.346 4.898 4.550 0.004 0.000 0.331 105 Y C 0.130 175.962 175.900 -0.112 0.000 1.173 105 Y CA -0.993 57.029 58.100 -0.130 0.000 1.076 105 Y CB 0.815 39.067 38.460 -0.347 0.000 1.336 105 Y HN -0.130 nan 8.280 nan 0.000 0.459 106 K N 1.415 121.793 120.400 -0.036 0.000 2.284 106 K HA 0.486 4.809 4.320 0.004 0.000 0.198 106 K C 0.454 176.884 176.600 -0.284 0.000 1.048 106 K CA 0.883 57.116 56.287 -0.091 0.000 0.987 106 K CB 0.734 33.223 32.500 -0.018 0.000 0.800 106 K HN 1.026 nan 8.250 nan 0.000 0.486 107 G N -0.531 108.032 108.800 -0.394 0.000 2.548 107 G HA2 0.451 4.413 3.960 0.004 0.000 0.301 107 G HA3 0.451 4.413 3.960 0.004 0.000 0.301 107 G C -2.121 172.512 174.900 -0.444 0.000 1.349 107 G CA -0.550 43.977 45.100 -0.956 0.000 0.792 107 G HN 0.004 nan 8.290 nan 0.000 0.481 108 Y N 0.400 120.447 120.300 -0.423 0.000 2.519 108 Y HA 0.677 5.229 4.550 0.004 0.000 0.336 108 Y C -1.397 174.504 175.900 0.002 0.000 1.089 108 Y CA -1.019 56.978 58.100 -0.172 0.000 1.025 108 Y CB 2.587 40.967 38.460 -0.133 0.000 1.318 108 Y HN 0.655 nan 8.280 nan 0.000 0.452 109 N N 5.123 123.531 118.700 -0.486 0.000 2.454 109 N HA 0.271 5.014 4.740 0.004 0.000 0.291 109 N C -0.582 174.721 175.510 -0.344 0.000 1.079 109 N CA -0.457 52.471 53.050 -0.204 0.000 0.893 109 N CB 1.553 39.981 38.487 -0.098 0.000 1.512 109 N HN 0.858 nan 8.380 nan 0.000 0.497 110 L N 2.090 123.273 121.223 -0.068 0.000 2.376 110 L HA 0.041 4.383 4.340 0.004 0.000 0.219 110 L C 1.381 178.255 176.870 0.007 0.000 1.133 110 L CA 0.627 55.469 54.840 0.004 0.000 0.816 110 L CB -0.144 41.980 42.059 0.109 0.000 0.933 110 L HN 0.524 nan 8.230 nan 0.000 0.449 111 N N 0.627 119.339 118.700 0.020 0.000 2.461 111 N HA -0.030 4.713 4.740 0.004 0.000 0.188 111 N C 1.142 176.647 175.510 -0.008 0.000 1.134 111 N CA 0.369 53.443 53.050 0.040 0.000 0.878 111 N CB 0.163 38.697 38.487 0.078 0.000 0.972 111 N HN 0.483 nan 8.380 nan 0.000 0.456 112 I N -2.932 117.598 120.570 -0.067 0.000 3.936 112 I HA 0.405 4.577 4.170 0.004 0.000 0.330 112 I C -0.669 175.385 176.117 -0.105 0.000 1.509 112 I CA -0.356 60.897 61.300 -0.078 0.000 1.126 112 I CB 0.159 38.108 38.000 -0.086 0.000 1.115 112 I HN -0.181 nan 8.210 nan 0.000 0.424 113 I N 1.949 122.449 120.570 -0.118 0.000 2.321 113 I HA 0.243 4.416 4.170 0.004 0.000 0.291 113 I C -0.194 175.839 176.117 -0.139 0.000 0.998 113 I CA -0.489 60.720 61.300 -0.151 0.000 1.227 113 I CB 1.101 38.985 38.000 -0.193 0.000 1.368 113 I HN 0.071 nan 8.210 nan 0.000 0.466 114 D N 4.963 125.281 120.400 -0.136 0.000 2.487 114 D HA 0.242 4.884 4.640 0.004 0.000 0.243 114 D C 1.152 177.354 176.300 -0.164 0.000 1.154 114 D CA 1.811 55.736 54.000 -0.124 0.000 0.876 114 D CB 0.557 41.292 40.800 -0.108 0.000 1.161 114 D HN 0.830 nan 8.370 nan 0.000 0.478 115 G N 2.088 110.810 108.800 -0.130 0.000 2.217 115 G HA2 -0.221 3.742 3.960 0.004 0.000 0.246 115 G HA3 -0.221 3.742 3.960 0.004 0.000 0.246 115 G C 0.151 174.975 174.900 -0.127 0.000 0.990 115 G CA 0.159 45.178 45.100 -0.135 0.000 0.627 115 G HN 0.618 nan 8.290 nan 0.000 0.522 116 V N 1.634 121.473 119.914 -0.124 0.000 2.398 116 V HA 0.671 4.793 4.120 0.004 0.000 0.286 116 V C 0.266 176.371 176.094 0.017 0.000 1.026 116 V CA -0.533 61.730 62.300 -0.062 0.000 0.868 116 V CB 1.815 33.583 31.823 -0.091 0.000 0.982 116 V HN 0.418 nan 8.190 nan 0.000 0.443 117 I N 8.357 128.968 120.570 0.069 0.000 2.328 117 I HA 0.513 4.686 4.170 0.004 0.000 0.287 117 I C -2.258 174.000 176.117 0.234 0.000 1.012 117 I CA -2.302 59.085 61.300 0.145 0.000 1.195 117 I CB 2.218 40.296 38.000 0.130 0.000 1.350 117 I HN 0.457 nan 8.210 nan 0.000 0.464 118 P HA 0.114 nan 4.420 nan 0.000 0.279 118 P C -1.516 176.088 177.300 0.506 0.000 1.239 118 P CA -0.186 63.141 63.100 0.378 0.000 0.789 118 P CB 0.750 32.672 31.700 0.369 0.000 0.933 119 W N 2.881 124.332 121.300 0.251 0.000 3.127 119 W HA 0.262 4.924 4.660 0.004 0.000 0.330 119 W C -1.508 175.053 176.519 0.070 0.000 1.187 119 W CA -0.545 56.887 57.345 0.144 0.000 1.198 119 W CB 2.564 32.123 29.460 0.166 0.000 1.408 119 W HN 0.232 nan 8.180 nan 0.000 0.529 120 N N 4.319 122.567 118.700 -0.753 0.000 2.446 120 N HA 0.078 4.820 4.740 0.004 0.000 0.265 120 N C 0.393 175.433 175.510 -0.783 0.000 0.975 120 N CA -0.291 52.362 53.050 -0.662 0.000 0.928 120 N CB 1.221 39.295 38.487 -0.688 0.000 1.160 120 N HN 0.469 nan 8.380 nan 0.000 0.495 121 Y N 3.195 123.232 120.300 -0.438 0.000 2.053 121 Y HA -0.188 4.364 4.550 0.004 0.000 0.277 121 Y C -0.076 175.540 175.900 -0.474 0.000 1.159 121 Y CA 1.749 59.651 58.100 -0.330 0.000 1.125 121 Y CB -0.079 38.108 38.460 -0.454 0.000 0.969 121 Y HN 0.447 nan 8.280 nan 0.000 0.492 122 Y N 0.136 120.257 120.300 -0.298 0.000 2.316 122 Y HA 0.264 4.817 4.550 0.005 0.000 0.331 122 Y C 0.525 175.858 175.900 -0.945 0.000 1.083 122 Y CA -1.031 56.730 58.100 -0.565 0.000 1.206 122 Y CB 0.590 38.937 38.460 -0.189 0.000 1.195 122 Y HN -0.031 nan 8.280 nan 0.000 0.497 123 L N 1.897 122.140 121.223 -1.633 0.000 2.591 123 L HA 0.116 4.459 4.340 0.004 0.000 0.228 123 L C 0.534 176.833 176.870 -0.950 0.000 1.133 123 L CA 0.404 54.339 54.840 -1.508 0.000 0.880 123 L CB -0.729 40.106 42.059 -2.039 0.000 1.033 123 L HN 0.687 nan 8.230 nan 0.000 0.450 124 S N -1.988 113.382 115.700 -0.550 0.000 2.643 124 S HA 0.770 5.243 4.470 0.004 0.000 0.270 124 S C -0.765 173.991 174.600 0.261 0.000 1.166 124 S CA -0.662 57.560 58.200 0.036 0.000 0.815 124 S CB 1.722 65.002 63.200 0.132 0.000 1.139 124 S HN 0.120 nan 8.310 nan 0.000 0.472 125 C N -0.241 119.228 119.300 0.280 0.000 3.285 125 C HA 0.763 5.226 4.460 0.004 0.000 0.325 125 C C -0.833 174.110 174.990 -0.079 0.000 1.304 125 C CA -0.906 58.143 59.018 0.052 0.000 1.319 125 C CB 0.767 28.502 27.740 -0.008 0.000 1.640 125 C HN 1.273 nan 8.230 nan 0.000 0.477 126 K N 1.391 121.519 120.400 -0.454 0.000 2.379 126 K HA 0.319 4.641 4.320 0.004 0.000 0.284 126 K C 0.005 176.575 176.600 -0.049 0.000 1.044 126 K CA -0.376 55.787 56.287 -0.206 0.000 0.974 126 K CB 0.486 32.842 32.500 -0.240 0.000 0.962 126 K HN 0.855 nan 8.250 nan 0.000 0.474 127 L N 5.162 126.401 121.223 0.027 0.000 2.878 127 L HA -0.156 4.187 4.340 0.004 0.000 0.285 127 L C 0.839 177.718 176.870 0.015 0.000 1.090 127 L CA 1.681 56.542 54.840 0.036 0.000 1.030 127 L CB -0.410 41.678 42.059 0.048 0.000 1.431 127 L HN 1.112 nan 8.230 nan 0.000 0.456 128 G N 2.870 111.679 108.800 0.015 0.000 2.163 128 G HA2 -0.209 3.753 3.960 0.004 0.000 0.213 128 G HA3 -0.209 3.753 3.960 0.004 0.000 0.213 128 G C -0.035 174.863 174.900 -0.004 0.000 0.991 128 G CA 0.068 45.174 45.100 0.010 0.000 0.653 128 G HN 0.611 nan 8.290 nan 0.000 0.518 129 E N 0.708 120.896 120.200 -0.020 0.000 2.302 129 E HA 0.415 4.768 4.350 0.004 0.000 0.263 129 E C -0.478 176.096 176.600 -0.044 0.000 0.897 129 E CA -0.511 55.867 56.400 -0.038 0.000 0.809 129 E CB 1.455 31.118 29.700 -0.060 0.000 1.270 129 E HN 0.103 nan 8.360 nan 0.000 0.410 130 T N 2.890 117.429 114.554 -0.026 0.000 2.901 130 T HA 0.053 4.405 4.350 0.004 0.000 0.301 130 T C 0.499 175.184 174.700 -0.026 0.000 1.012 130 T CA 0.038 62.128 62.100 -0.017 0.000 1.135 130 T CB 0.279 69.142 68.868 -0.009 0.000 0.936 130 T HN 0.546 nan 8.240 nan 0.000 0.539 131 K N 0.717 121.117 120.400 -0.000 0.000 3.209 131 K HA -0.209 4.114 4.320 0.004 0.000 0.289 131 K C 1.433 177.975 176.600 -0.097 0.000 1.191 131 K CA 0.824 57.111 56.287 0.000 0.000 0.851 131 K CB -1.737 30.779 32.500 0.026 0.000 1.242 131 K HN 0.801 nan 8.250 nan 0.000 0.480 132 S N -1.589 114.042 115.700 -0.114 0.000 2.522 132 S HA -0.059 4.414 4.470 0.004 0.000 0.227 132 S C 0.916 175.419 174.600 -0.161 0.000 0.986 132 S CA 0.613 58.712 58.200 -0.168 0.000 0.929 132 S CB -0.120 62.951 63.200 -0.216 0.000 0.769 132 S HN 0.548 nan 8.310 nan 0.000 0.529 133 H N 0.001 119.041 119.070 -0.051 0.000 2.512 133 H HA 0.558 5.117 4.556 0.004 0.000 0.276 133 H C 1.862 177.043 175.328 -0.245 0.000 1.126 133 H CA -0.038 56.007 56.048 -0.006 0.000 1.060 133 H CB 0.427 30.337 29.762 0.246 0.000 1.646 133 H HN 0.477 nan 8.280 nan 0.000 0.571 134 A N 1.013 123.571 122.820 -0.437 0.000 1.908 134 A HA -0.186 4.137 4.320 0.004 0.000 0.218 134 A C 2.091 179.321 177.584 -0.590 0.000 1.181 134 A CA 1.293 52.751 52.037 -0.964 0.000 0.627 134 A CB -0.455 18.084 19.000 -0.769 0.000 0.818 134 A HN 0.564 nan 8.150 nan 0.000 0.445 135 I N -1.715 118.530 120.570 -0.542 0.000 2.454 135 I HA -0.249 3.923 4.170 0.004 0.000 0.254 135 I C 1.994 177.826 176.117 -0.475 0.000 1.156 135 I CA 1.393 62.380 61.300 -0.522 0.000 1.433 135 I CB -0.040 37.588 38.000 -0.620 0.000 1.082 135 I HN 0.467 nan 8.210 nan 0.000 0.432 136 Y N -1.017 119.114 120.300 -0.281 0.000 2.314 136 Y HA -0.094 4.458 4.550 0.004 0.000 0.294 136 Y C 1.883 177.543 175.900 -0.400 0.000 1.119 136 Y CA 0.954 58.812 58.100 -0.403 0.000 1.179 136 Y CB -0.968 37.156 38.460 -0.560 0.000 1.025 136 Y HN 0.170 nan 8.280 nan 0.000 0.541 137 W N 0.361 121.642 121.300 -0.030 0.000 2.658 137 W HA 0.003 4.666 4.660 0.005 0.000 0.263 137 W C 1.861 178.379 176.519 -0.001 0.000 1.274 137 W CA 0.658 58.005 57.345 0.004 0.000 1.343 137 W CB -0.338 29.149 29.460 0.045 0.000 1.106 137 W HN 0.065 nan 8.180 nan 0.000 0.615 138 D N 1.953 122.439 120.400 0.143 0.000 3.146 138 D HA -0.383 4.259 4.640 0.004 0.000 0.362 138 D C 2.158 178.496 176.300 0.064 0.000 1.082 138 D CA 3.278 57.343 54.000 0.109 0.000 1.135 138 D CB -0.287 40.494 40.800 -0.032 0.000 1.068 138 D HN 0.080 nan 8.370 nan 0.000 0.500 139 K N 0.352 120.685 120.400 -0.111 0.000 2.103 139 K HA -0.061 4.261 4.320 0.004 0.000 0.204 139 K C 2.722 179.273 176.600 -0.081 0.000 1.052 139 K CA 1.076 57.215 56.287 -0.247 0.000 0.945 139 K CB -0.724 31.317 32.500 -0.764 0.000 0.722 139 K HN 0.419 nan 8.250 nan 0.000 0.443 140 I N 2.259 122.859 120.570 0.051 0.000 2.163 140 I HA -0.273 3.899 4.170 0.004 0.000 0.243 140 I C 2.362 178.639 176.117 0.266 0.000 1.085 140 I CA 1.330 62.844 61.300 0.357 0.000 1.347 140 I CB -0.325 38.010 38.000 0.559 0.000 1.044 140 I HN 0.125 nan 8.210 nan 0.000 0.408 141 S N 0.601 116.383 115.700 0.138 0.000 2.359 141 S HA -0.231 4.241 4.470 0.004 0.000 0.224 141 S C 1.944 176.450 174.600 -0.156 0.000 1.035 141 S CA 1.525 59.602 58.200 -0.206 0.000 1.018 141 S CB -0.240 62.590 63.200 -0.617 0.000 0.876 141 S HN 0.364 nan 8.310 nan 0.000 0.448 142 K N 0.707 121.131 120.400 0.039 0.000 2.026 142 K HA -0.071 4.252 4.320 0.004 0.000 0.208 142 K C 2.126 178.848 176.600 0.203 0.000 1.048 142 K CA 1.146 57.546 56.287 0.188 0.000 0.929 142 K CB -0.410 32.202 32.500 0.187 0.000 0.713 142 K HN 0.186 nan 8.250 nan 0.000 0.439 143 L N 1.299 122.657 121.223 0.226 0.000 2.012 143 L HA -0.173 4.170 4.340 0.004 0.000 0.210 143 L C 1.810 178.835 176.870 0.257 0.000 1.073 143 L CA 1.674 56.671 54.840 0.262 0.000 0.748 143 L CB -0.229 42.043 42.059 0.355 0.000 0.891 143 L HN 0.137 nan 8.230 nan 0.000 0.431 144 L N -1.640 119.755 121.223 0.287 0.000 2.131 144 L HA -0.120 4.222 4.340 0.004 0.000 0.206 144 L C 2.424 179.416 176.870 0.203 0.000 1.087 144 L CA 0.585 55.632 54.840 0.345 0.000 0.767 144 L CB -0.618 41.735 42.059 0.490 0.000 0.917 144 L HN 0.300 nan 8.230 nan 0.000 0.441 145 L N -0.098 121.238 121.223 0.189 0.000 2.093 145 L HA -0.205 4.138 4.340 0.004 0.000 0.208 145 L C 2.578 179.518 176.870 0.116 0.000 1.085 145 L CA 1.670 56.592 54.840 0.136 0.000 0.755 145 L CB -0.444 41.821 42.059 0.343 0.000 0.904 145 L HN 0.223 nan 8.230 nan 0.000 0.435 146 Q N -1.550 118.347 119.800 0.161 0.000 2.112 146 Q HA -0.305 4.037 4.340 0.004 0.000 0.206 146 Q C 2.185 178.256 176.000 0.118 0.000 0.987 146 Q CA 2.076 57.960 55.803 0.135 0.000 0.858 146 Q CB -0.251 28.581 28.738 0.156 0.000 0.905 146 Q HN 0.608 nan 8.270 nan 0.000 0.420 147 H N 0.047 119.136 119.070 0.032 0.000 2.357 147 H HA -0.027 4.531 4.556 0.005 0.000 0.301 147 H C 1.728 177.013 175.328 -0.073 0.000 1.082 147 H CA 1.499 57.538 56.048 -0.015 0.000 1.342 147 H CB -0.026 29.729 29.762 -0.012 0.000 1.389 147 H HN 0.162 nan 8.280 nan 0.000 0.511 148 I N -0.035 120.439 120.570 -0.160 0.000 2.127 148 I HA -0.289 3.884 4.170 0.004 0.000 0.241 148 I C 2.330 178.361 176.117 -0.143 0.000 1.075 148 I CA 1.887 63.025 61.300 -0.269 0.000 1.334 148 I CB -0.561 37.245 38.000 -0.322 0.000 1.040 148 I HN 0.452 nan 8.210 nan 0.000 0.405 149 T N -1.718 112.789 114.554 -0.079 0.000 3.077 149 T HA -0.108 4.245 4.350 0.004 0.000 0.269 149 T C 1.574 176.227 174.700 -0.078 0.000 1.146 149 T CA 0.804 62.874 62.100 -0.050 0.000 1.091 149 T CB -0.317 68.546 68.868 -0.007 0.000 0.892 149 T HN 0.344 nan 8.240 nan 0.000 0.533 150 K N -0.236 120.088 120.400 -0.127 0.000 2.305 150 K HA 0.054 4.377 4.320 0.004 0.000 0.199 150 K C 2.161 178.564 176.600 -0.328 0.000 1.047 150 K CA 0.762 56.917 56.287 -0.220 0.000 0.976 150 K CB -0.014 32.312 32.500 -0.289 0.000 0.765 150 K HN 0.563 nan 8.250 nan 0.000 0.474 151 H N -0.362 118.557 119.070 -0.252 0.000 2.406 151 H HA 0.038 4.596 4.556 0.004 0.000 0.304 151 H C 0.907 176.136 175.328 -0.165 0.000 1.042 151 H CA 0.601 56.509 56.048 -0.234 0.000 1.360 151 H CB 0.247 29.814 29.762 -0.325 0.000 1.448 151 H HN -0.025 nan 8.280 nan 0.000 0.553 152 V N 0.103 120.002 119.914 -0.024 0.000 2.834 152 V HA 0.183 4.305 4.120 0.004 0.000 0.301 152 V C 0.975 177.047 176.094 -0.037 0.000 1.066 152 V CA -0.176 62.104 62.300 -0.034 0.000 1.052 152 V CB 1.869 33.673 31.823 -0.031 0.000 1.021 152 V HN 0.126 nan 8.190 nan 0.000 0.480 153 S N 2.065 117.747 115.700 -0.030 0.000 2.456 153 S HA 0.217 4.689 4.470 0.004 0.000 0.224 153 S C 0.510 175.103 174.600 -0.012 0.000 1.035 153 S CA 0.404 58.588 58.200 -0.027 0.000 0.940 153 S CB 0.263 63.446 63.200 -0.029 0.000 0.799 153 S HN 0.670 nan 8.310 nan 0.000 0.508 154 V N 2.748 122.665 119.914 0.004 0.000 2.487 154 V HA 0.493 4.615 4.120 0.004 0.000 0.298 154 V C -0.987 175.138 176.094 0.051 0.000 1.028 154 V CA -0.806 61.509 62.300 0.025 0.000 0.860 154 V CB 1.682 33.525 31.823 0.034 0.000 0.991 154 V HN 0.242 nan 8.190 nan 0.000 0.427 155 L N 6.000 127.253 121.223 0.050 0.000 2.280 155 L HA 0.540 4.882 4.340 0.004 0.000 0.287 155 L C -1.185 175.750 176.870 0.108 0.000 1.023 155 L CA -0.246 54.634 54.840 0.066 0.000 0.819 155 L CB 0.898 42.975 42.059 0.031 0.000 1.212 155 L HN 0.646 nan 8.230 nan 0.000 0.420 156 Y N 5.654 125.931 120.300 -0.037 0.000 2.402 156 Y HA 0.448 5.001 4.550 0.006 0.000 0.332 156 Y C -0.698 175.112 175.900 -0.149 0.000 0.960 156 Y CA -1.423 56.627 58.100 -0.083 0.000 1.228 156 Y CB 0.669 39.104 38.460 -0.043 0.000 1.120 156 Y HN 0.661 nan 8.280 nan 0.000 0.491 157 C N 7.457 126.519 119.300 -0.397 0.000 2.330 157 C HA 0.537 5.000 4.460 0.004 0.000 0.344 157 C C -0.040 174.471 174.990 -0.798 0.000 1.273 157 C CA -0.924 57.609 59.018 -0.808 0.000 1.879 157 C CB -0.260 26.753 27.740 -1.212 0.000 2.376 157 C HN 0.760 nan 8.230 nan 0.000 0.534 158 L N 3.978 124.831 121.223 -0.616 0.000 2.277 158 L HA 0.664 5.007 4.340 0.004 0.000 0.284 158 L C 0.550 177.438 176.870 0.029 0.000 1.028 158 L CA 0.387 55.027 54.840 -0.333 0.000 0.835 158 L CB 0.721 42.611 42.059 -0.281 0.000 1.215 158 L HN 1.022 nan 8.230 nan 0.000 0.425 159 G N 2.614 111.458 108.800 0.073 0.000 3.305 159 G HA2 -0.102 3.860 3.960 0.004 0.000 0.649 159 G HA3 -0.102 3.860 3.960 0.004 0.000 0.649 159 G C 0.076 175.096 174.900 0.201 0.000 1.255 159 G CA -0.797 44.461 45.100 0.264 0.000 1.137 159 G HN 0.484 nan 8.290 nan 0.000 0.535 160 K N 1.037 121.483 120.400 0.077 0.000 2.021 160 K HA -0.067 4.255 4.320 0.004 0.000 0.205 160 K C 2.833 179.473 176.600 0.066 0.000 1.047 160 K CA 2.000 58.294 56.287 0.013 0.000 0.943 160 K CB -0.397 32.050 32.500 -0.088 0.000 0.725 160 K HN 0.811 nan 8.250 nan 0.000 0.439 161 T N -0.335 114.257 114.554 0.064 0.000 2.985 161 T HA -0.072 4.280 4.350 0.004 0.000 0.266 161 T C 1.459 176.178 174.700 0.032 0.000 1.076 161 T CA 1.063 63.187 62.100 0.040 0.000 1.135 161 T CB -0.103 68.780 68.868 0.024 0.000 0.890 161 T HN -0.051 nan 8.240 nan 0.000 0.480 162 D N 0.857 121.293 120.400 0.059 0.000 2.144 162 D HA 0.025 4.668 4.640 0.004 0.000 0.199 162 D C 0.945 177.127 176.300 -0.196 0.000 0.984 162 D CA 0.897 54.875 54.000 -0.037 0.000 0.834 162 D CB -0.338 40.475 40.800 0.021 0.000 0.955 162 D HN 0.513 nan 8.370 nan 0.000 0.465 163 F N 0.130 120.030 119.950 -0.083 0.000 2.664 163 F HA 0.113 4.643 4.527 0.005 0.000 0.303 163 F C 2.144 177.881 175.800 -0.105 0.000 1.092 163 F CA -0.221 57.694 58.000 -0.142 0.000 1.305 163 F CB -0.022 38.881 39.000 -0.162 0.000 1.054 163 F HN -0.131 nan 8.300 nan 0.000 0.565 164 S N -0.245 115.488 115.700 0.055 0.000 2.356 164 S HA -0.200 4.273 4.470 0.004 0.000 0.223 164 S C 1.038 175.645 174.600 0.012 0.000 1.032 164 S CA 1.181 59.399 58.200 0.030 0.000 1.005 164 S CB -0.499 62.711 63.200 0.017 0.000 0.867 164 S HN 0.348 nan 8.310 nan 0.000 0.449 165 N N 0.517 119.215 118.700 -0.003 0.000 2.936 165 N HA 0.525 5.268 4.740 0.004 0.000 0.243 165 N C -1.689 173.821 175.510 -0.001 0.000 1.149 165 N CA -0.253 52.798 53.050 0.002 0.000 0.914 165 N CB 0.403 38.892 38.487 0.003 0.000 1.179 165 N HN 0.378 nan 8.380 nan 0.000 0.502 166 I N 2.134 122.701 120.570 -0.005 0.000 2.560 166 I HA 0.250 4.423 4.170 0.004 0.000 0.278 166 I C -0.243 175.894 176.117 0.033 0.000 1.089 166 I CA -0.697 60.595 61.300 -0.012 0.000 1.086 166 I CB 1.165 39.056 38.000 -0.183 0.000 1.202 166 I HN 0.144 nan 8.210 nan 0.000 0.471 167 R N 3.751 124.294 120.500 0.072 0.000 2.537 167 R HA 0.585 4.928 4.340 0.004 0.000 0.280 167 R C 0.293 176.677 176.300 0.141 0.000 1.058 167 R CA 0.334 56.487 56.100 0.087 0.000 1.057 167 R CB 1.033 31.378 30.300 0.076 0.000 0.973 167 R HN 0.769 nan 8.270 nan 0.000 0.438 168 A N 2.618 125.517 122.820 0.131 0.000 4.258 168 A HA 0.326 4.648 4.320 0.004 0.000 0.158 168 A C -1.232 176.434 177.584 0.136 0.000 0.780 168 A CA -0.760 51.384 52.037 0.178 0.000 1.200 168 A CB 0.028 19.156 19.000 0.213 0.000 2.104 168 A HN 0.567 nan 8.150 nan 0.000 0.922 169 K N -0.113 120.364 120.400 0.130 0.000 2.258 169 K HA 0.695 5.018 4.320 0.004 0.000 0.264 169 K C -0.368 176.275 176.600 0.071 0.000 1.007 169 K CA 0.635 56.984 56.287 0.103 0.000 0.941 169 K CB 0.145 32.703 32.500 0.097 0.000 0.966 169 K HN 1.584 nan 8.250 nan 0.000 0.480 170 L N -1.017 120.243 121.223 0.062 0.000 2.410 170 L HA 0.912 5.255 4.340 0.004 0.000 0.270 170 L C 0.239 177.129 176.870 0.032 0.000 0.983 170 L CA 0.161 55.027 54.840 0.044 0.000 0.822 170 L CB -0.049 nan 42.059 nan 0.000 1.285 170 L HN 1.309 nan 8.230 nan 0.000 0.409 175 T N 2.997 117.545 114.554 -0.009 0.000 2.729 175 T HA 0.522 4.875 4.350 0.004 0.000 0.296 175 T C -0.202 174.498 174.700 -0.001 0.000 0.928 175 T CA 0.428 62.523 62.100 -0.008 0.000 1.045 175 T CB 0.841 69.702 68.868 -0.011 0.000 0.902 175 T HN 0.535 nan 8.240 nan 0.000 0.500 176 T N 4.533 119.085 114.554 -0.003 0.000 2.823 176 T HA 0.601 4.953 4.350 0.004 0.000 0.279 176 T C 0.006 174.705 174.700 -0.001 0.000 0.998 176 T CA -0.551 61.548 62.100 -0.001 0.000 0.994 176 T CB 0.775 69.634 68.868 -0.014 0.000 0.960 176 T HN 0.412 nan 8.240 nan 0.000 0.448 177 I N 2.572 123.160 120.570 0.030 0.000 2.418 177 I HA 0.356 4.529 4.170 0.004 0.000 0.287 177 I C -0.505 175.654 176.117 0.071 0.000 1.008 177 I CA -1.045 60.284 61.300 0.048 0.000 1.104 177 I CB 1.921 39.938 38.000 0.028 0.000 1.264 177 I HN 0.299 nan 8.210 nan 0.000 0.438 178 V N 6.117 126.016 119.914 -0.024 0.000 2.270 178 V HA 0.429 4.551 4.120 0.004 0.000 0.263 178 V C 0.872 176.906 176.094 -0.099 0.000 1.066 178 V CA -0.379 61.850 62.300 -0.118 0.000 0.857 178 V CB 0.389 32.126 31.823 -0.144 0.000 1.099 178 V HN 0.896 nan 8.190 nan 0.000 0.476 179 G N 2.386 111.183 108.800 -0.005 0.000 2.543 179 G HA2 0.477 4.439 3.960 0.004 0.000 0.290 179 G HA3 0.477 4.439 3.960 0.004 0.000 0.290 179 G C -0.732 174.106 174.900 -0.103 0.000 1.310 179 G CA -0.500 44.627 45.100 0.044 0.000 1.025 179 G HN 0.440 nan 8.290 nan 0.000 0.502 180 Y N -1.315 119.021 120.300 0.060 0.000 2.296 180 Y HA 0.233 4.785 4.550 0.004 0.000 0.343 180 Y C 1.016 176.956 175.900 0.066 0.000 1.292 180 Y CA 0.138 58.280 58.100 0.070 0.000 1.490 180 Y CB 0.449 38.956 38.460 0.078 0.000 1.359 180 Y HN 0.620 nan 8.280 nan 0.000 0.599 181 H N 3.864 123.054 119.070 0.201 0.000 2.764 181 H HA 0.073 4.632 4.556 0.004 0.000 0.341 181 H C -1.570 173.834 175.328 0.127 0.000 1.072 181 H CA -1.518 54.612 56.048 0.136 0.000 1.444 181 H CB 1.038 30.878 29.762 0.130 0.000 1.458 181 H HN 0.294 nan 8.280 nan 0.000 0.572 182 P HA -0.212 nan 4.420 nan 0.000 0.217 182 P C 0.400 177.758 177.300 0.097 0.000 1.148 182 P CA 1.806 64.874 63.100 -0.054 0.000 0.828 182 P CB 0.077 31.710 31.700 -0.111 0.000 0.783 183 A N -1.166 121.829 122.820 0.293 0.000 2.370 183 A HA 0.492 4.814 4.320 0.004 0.000 0.238 183 A C 1.154 178.878 177.584 0.234 0.000 1.289 183 A CA 0.006 52.220 52.037 0.294 0.000 0.885 183 A CB -0.841 18.360 19.000 0.335 0.000 0.961 183 A HN 0.253 nan 8.150 nan 0.000 0.499 184 A N -0.259 122.699 122.820 0.229 0.000 2.429 184 A HA 0.405 4.727 4.320 0.004 0.000 0.242 184 A C 1.493 179.127 177.584 0.083 0.000 1.088 184 A CA -0.251 51.872 52.037 0.143 0.000 0.784 184 A CB 0.283 19.370 19.000 0.145 0.000 1.038 184 A HN 0.358 nan 8.150 nan 0.000 0.501 185 R N -0.127 120.396 120.500 0.038 0.000 2.046 185 R HA 0.072 4.414 4.340 0.004 0.000 0.223 185 R C -0.259 176.044 176.300 0.004 0.000 1.179 185 R CA 1.190 57.301 56.100 0.019 0.000 0.952 185 R CB -0.475 29.825 30.300 0.000 0.000 0.843 185 R HN 0.846 nan 8.270 nan 0.000 0.439 190 E N 1.434 121.713 120.200 0.131 0.000 2.085 190 E HA -0.209 4.144 4.350 0.004 0.000 0.194 190 E C 1.585 178.176 176.600 -0.015 0.000 0.994 190 E CA 2.486 58.907 56.400 0.035 0.000 0.801 190 E CB -0.066 29.667 29.700 0.055 0.000 0.743 190 E HN 0.389 nan 8.360 nan 0.000 0.453 191 K N 0.668 121.062 120.400 -0.010 0.000 2.057 191 K HA -0.071 4.251 4.320 0.004 0.000 0.206 191 K C 1.962 178.590 176.600 0.046 0.000 1.050 191 K CA 1.475 57.783 56.287 0.035 0.000 0.935 191 K CB -0.291 32.232 32.500 0.039 0.000 0.715 191 K HN 0.182 nan 8.250 nan 0.000 0.439 192 D N 0.531 120.928 120.400 -0.004 0.000 2.106 192 D HA -0.145 4.497 4.640 0.004 0.000 0.191 192 D C 1.969 178.198 176.300 -0.117 0.000 0.997 192 D CA 1.357 55.342 54.000 -0.024 0.000 0.834 192 D CB -0.074 40.673 40.800 -0.088 0.000 0.956 192 D HN 0.147 nan 8.370 nan 0.000 0.448 193 R N 0.130 120.520 120.500 -0.182 0.000 2.090 193 R HA 0.090 4.433 4.340 0.004 0.000 0.228 193 R C 2.475 178.664 176.300 -0.185 0.000 1.110 193 R CA 0.828 56.794 56.100 -0.225 0.000 0.973 193 R CB -0.119 30.025 30.300 -0.260 0.000 0.869 193 R HN -0.021 nan 8.270 nan 0.000 0.440 194 S N -0.088 115.536 115.700 -0.127 0.000 2.402 194 S HA -0.118 4.355 4.470 0.004 0.000 0.229 194 S C 2.129 176.641 174.600 -0.147 0.000 1.021 194 S CA 1.459 59.595 58.200 -0.107 0.000 0.974 194 S CB -0.301 62.865 63.200 -0.056 0.000 0.800 194 S HN 0.489 nan 8.310 nan 0.000 0.484 195 F N 1.119 120.973 119.950 -0.161 0.000 2.365 195 F HA 0.097 4.626 4.527 0.004 0.000 0.300 195 F C 2.256 177.742 175.800 -0.524 0.000 1.090 195 F CA 1.391 59.228 58.000 -0.272 0.000 1.408 195 F CB -0.854 38.061 39.000 -0.142 0.000 1.060 195 F HN 0.331 nan 8.300 nan 0.000 0.534 196 E N -0.787 119.134 120.200 -0.465 0.000 2.250 196 E HA 0.070 4.423 4.350 0.004 0.000 0.192 196 E C 2.123 178.474 176.600 -0.415 0.000 0.986 196 E CA 0.594 56.616 56.400 -0.631 0.000 0.849 196 E CB -0.028 29.189 29.700 -0.805 0.000 0.797 196 E HN 0.696 nan 8.360 nan 0.000 0.482 197 I N 0.596 121.015 120.570 -0.251 0.000 2.761 197 I HA -0.090 4.082 4.170 0.004 0.000 0.261 197 I C 1.876 177.961 176.117 -0.055 0.000 1.198 197 I CA 0.478 61.720 61.300 -0.097 0.000 1.482 197 I CB 0.253 38.208 38.000 -0.075 0.000 1.100 197 I HN 0.160 nan 8.210 nan 0.000 0.445 198 I N 1.460 121.962 120.570 -0.113 0.000 2.761 198 I HA -0.247 3.926 4.170 0.004 0.000 0.261 198 I C 1.724 177.802 176.117 -0.066 0.000 1.198 198 I CA 1.252 62.498 61.300 -0.089 0.000 1.482 198 I CB -0.100 37.831 38.000 -0.115 0.000 1.100 198 I HN 0.418 nan 8.210 nan 0.000 0.445 199 N N -0.569 118.093 118.700 -0.064 0.000 2.412 199 N HA -0.072 4.670 4.740 0.004 0.000 0.184 199 N C 1.258 176.804 175.510 0.060 0.000 1.101 199 N CA 0.394 53.440 53.050 -0.007 0.000 0.881 199 N CB -0.181 38.288 38.487 -0.030 0.000 0.969 199 N HN 0.093 nan 8.380 nan 0.000 0.459 200 V N 0.636 120.608 119.914 0.098 0.000 2.591 200 V HA -0.083 4.040 4.120 0.004 0.000 0.249 200 V C 1.923 178.030 176.094 0.022 0.000 1.053 200 V CA 1.186 63.527 62.300 0.067 0.000 1.068 200 V CB -0.457 31.428 31.823 0.104 0.000 0.689 200 V HN 0.473 nan 8.190 nan 0.000 0.462 201 L N -2.530 118.701 121.223 0.014 0.000 2.270 201 L HA 0.113 4.456 4.340 0.004 0.000 0.210 201 L C 2.089 178.954 176.870 -0.008 0.000 1.104 201 L CA 1.328 56.168 54.840 -0.000 0.000 0.804 201 L CB -0.904 41.153 42.059 -0.004 0.000 0.937 201 L HN 0.093 nan 8.230 nan 0.000 0.450 202 L N -0.210 121.007 121.223 -0.011 0.000 2.141 202 L HA -0.077 4.266 4.340 0.004 0.000 0.209 202 L C 2.807 179.669 176.870 -0.013 0.000 1.094 202 L CA 0.820 55.652 54.840 -0.015 0.000 0.763 202 L CB -0.490 41.558 42.059 -0.019 0.000 0.908 202 L HN 0.289 nan 8.230 nan 0.000 0.437 203 E N 0.022 120.216 120.200 -0.010 0.000 2.031 203 E HA -0.250 4.103 4.350 0.004 0.000 0.193 203 E C 2.148 178.735 176.600 -0.020 0.000 0.994 203 E CA 1.089 57.477 56.400 -0.019 0.000 0.800 203 E CB -0.531 29.154 29.700 -0.025 0.000 0.752 203 E HN 0.263 nan 8.360 nan 0.000 0.447 204 L N 2.095 123.309 121.223 -0.016 0.000 2.089 204 L HA -0.220 4.122 4.340 0.004 0.000 0.213 204 L C 1.338 178.199 176.870 -0.016 0.000 1.079 204 L CA 1.834 56.665 54.840 -0.015 0.000 0.758 204 L CB -0.527 41.526 42.059 -0.010 0.000 0.891 204 L HN -0.042 nan 8.230 nan 0.000 0.433 205 D N -0.432 119.959 120.400 -0.016 0.000 2.357 205 D HA -0.141 4.501 4.640 0.004 0.000 0.216 205 D C 1.145 177.434 176.300 -0.018 0.000 0.973 205 D CA 1.319 55.310 54.000 -0.016 0.000 0.912 205 D CB -0.052 40.738 40.800 -0.016 0.000 0.900 205 D HN 0.729 nan 8.370 nan 0.000 0.501 206 N N -2.308 116.380 118.700 -0.021 0.000 2.297 206 N HA -0.045 4.698 4.740 0.004 0.000 0.311 206 N C 0.084 175.578 175.510 -0.027 0.000 0.755 206 N CA 0.091 53.126 53.050 -0.024 0.000 0.725 206 N CB 0.853 39.325 38.487 -0.026 0.000 2.195 206 N HN -0.146 nan 8.380 nan 0.000 1.138 207 K N 0.928 121.310 120.400 -0.030 0.000 2.258 207 K HA 0.787 5.109 4.320 0.004 0.000 0.236 207 K C -0.336 176.240 176.600 -0.040 0.000 1.008 207 K CA -0.648 55.617 56.287 -0.037 0.000 0.869 207 K CB 1.798 34.273 32.500 -0.042 0.000 1.171 207 K HN 0.268 nan 8.250 nan 0.000 0.447 208 A N 2.521 125.312 122.820 -0.048 0.000 2.445 208 A HA 0.289 4.612 4.320 0.004 0.000 0.242 208 A C -1.966 175.574 177.584 -0.073 0.000 1.075 208 A CA -0.751 51.252 52.037 -0.056 0.000 0.777 208 A CB -0.678 18.286 19.000 -0.060 0.000 1.013 208 A HN 0.363 nan 8.150 nan 0.000 0.493 209 P HA 0.231 nan 4.420 nan 0.000 0.272 209 P C -0.604 176.592 177.300 -0.174 0.000 1.240 209 P CA -0.165 62.880 63.100 -0.093 0.000 0.791 209 P CB 0.503 32.167 31.700 -0.060 0.000 0.978 210 I N 1.825 122.227 120.570 -0.280 0.000 2.353 210 I HA 0.168 4.341 4.170 0.004 0.000 0.293 210 I C 0.809 176.621 176.117 -0.508 0.000 0.992 210 I CA -0.444 60.531 61.300 -0.540 0.000 1.268 210 I CB 0.159 37.522 38.000 -1.061 0.000 1.387 210 I HN 0.334 nan 8.210 nan 0.000 0.478 211 N N 5.791 124.264 118.700 -0.378 0.000 2.645 211 N HA 0.100 4.843 4.740 0.004 0.000 0.233 211 N C 0.523 175.915 175.510 -0.196 0.000 1.058 211 N CA -0.324 52.606 53.050 -0.199 0.000 0.942 211 N CB 0.240 38.677 38.487 -0.084 0.000 1.210 211 N HN 0.434 nan 8.380 nan 0.000 0.512 212 W N 2.484 123.777 121.300 -0.012 0.000 2.421 212 W HA -0.048 4.613 4.660 0.002 0.000 0.270 212 W C 1.973 178.459 176.519 -0.054 0.000 1.233 212 W CA 0.581 57.913 57.345 -0.022 0.000 1.226 212 W CB -0.013 29.430 29.460 -0.028 0.000 1.121 212 W HN 0.648 nan 8.180 nan 0.000 0.579 213 A N -0.166 122.773 122.820 0.200 0.000 2.168 213 A HA -0.172 4.150 4.320 0.004 0.000 0.215 213 A C 1.809 179.490 177.584 0.161 0.000 1.152 213 A CA 0.932 53.123 52.037 0.257 0.000 0.716 213 A CB -0.496 18.751 19.000 0.412 0.000 0.794 213 A HN 0.418 nan 8.150 nan 0.000 0.465 214 Q N -0.689 119.125 119.800 0.022 0.000 2.364 214 Q HA -0.102 4.241 4.340 0.004 0.000 0.209 214 Q C 1.932 177.825 176.000 -0.179 0.000 0.977 214 Q CA 0.908 56.689 55.803 -0.037 0.000 0.885 214 Q CB -0.255 28.436 28.738 -0.078 0.000 0.941 214 Q HN 0.699 nan 8.270 nan 0.000 0.464 215 G N -0.162 108.389 108.800 -0.415 0.000 2.572 215 G HA2 -0.089 3.874 3.960 0.004 0.000 0.216 215 G HA3 -0.089 3.874 3.960 0.004 0.000 0.216 215 G C 0.105 174.447 174.900 -0.929 0.000 1.133 215 G CA -0.247 44.300 45.100 -0.922 0.000 0.791 215 G HN 0.085 nan 8.290 nan 0.000 0.538 216 F N 0.821 120.514 119.950 -0.429 0.000 2.572 216 F HA 0.359 4.888 4.527 0.003 0.000 0.370 216 F C 0.683 176.137 175.800 -0.577 0.000 1.103 216 F CA -0.588 57.143 58.000 -0.447 0.000 1.286 216 F CB 0.641 39.347 39.000 -0.491 0.000 1.105 216 F HN -0.153 nan 8.300 nan 0.000 0.583 217 I N 4.443 124.827 120.570 -0.309 0.000 2.378 217 I HA 0.308 4.480 4.170 0.004 0.000 0.291 217 I C -0.695 175.229 176.117 -0.322 0.000 0.992 217 I CA -0.704 60.436 61.300 -0.266 0.000 1.154 217 I CB 1.034 38.955 38.000 -0.131 0.000 1.315 217 I HN 0.424 nan 8.210 nan 0.000 0.448 218 Y N 0.000 120.343 120.300 0.071 0.000 2.660 218 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 218 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 218 Y CB 0.000 38.486 38.460 0.044 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758