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 3mbe_1_G DATA FIRST_RESID 2 DATA SEQUENCE MPVEQNPPAL SLYEGADSGL RcNFSTTMXX XXXXXKSVQW FQQNHRGRLI DATA SEQUENCE TLFYLAXXXX XXQGTKENGX XXXXXXRLKS TFERYSTLHI KDAQLEDSGT DATA SEQUENCE YFcAAEDGGX SGNKLIFGTG TLLSVKPNIQ NPEPAVYQLK DPRSQDSTLc DATA SEQUENCE LFTDFDSQIN VPKTMESGTF ITDKCVLDMK AMDSKSNGAI AWSNQTSFTc DATA SEQUENCE QDIFKETNAT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.351 176.300 0.084 0.000 1.140 2 M CA 0.000 55.339 55.300 0.065 0.000 0.988 2 M CB 0.000 32.636 32.600 0.060 0.000 1.302 3 P HA 0.068 nan 4.420 nan 0.000 0.212 3 P C 0.217 177.631 177.300 0.190 0.000 1.180 3 P CA 0.746 63.918 63.100 0.119 0.000 0.906 3 P CB 0.460 32.214 31.700 0.090 0.000 0.782 4 V N -0.681 119.343 119.914 0.183 0.000 2.769 4 V HA 0.448 4.569 4.120 0.001 0.000 0.312 4 V C -0.402 175.773 176.094 0.135 0.000 1.058 4 V CA -0.522 61.924 62.300 0.242 0.000 0.952 4 V CB 1.831 33.803 31.823 0.247 0.000 1.019 4 V HN -0.047 nan 8.190 nan 0.000 0.445 5 E N 1.956 122.202 120.200 0.077 0.000 2.283 5 E HA 0.366 4.717 4.350 0.001 0.000 0.258 5 E C -1.021 175.597 176.600 0.031 0.000 0.893 5 E CA -0.286 56.139 56.400 0.042 0.000 0.798 5 E CB 1.430 31.140 29.700 0.015 0.000 1.242 5 E HN 0.635 nan 8.360 nan 0.000 0.414 6 Q N 2.613 122.450 119.800 0.061 0.000 2.257 6 Q HA 0.497 4.837 4.340 0.001 0.000 0.255 6 Q C -0.928 175.115 176.000 0.071 0.000 0.920 6 Q CA -0.692 55.159 55.803 0.080 0.000 0.927 6 Q CB 1.472 30.264 28.738 0.090 0.000 1.229 6 Q HN 0.339 nan 8.270 nan 0.000 0.433 7 N N 2.679 121.430 118.700 0.084 0.000 2.369 7 N HA 0.404 5.145 4.740 0.001 0.000 0.287 7 N C -2.757 172.790 175.510 0.061 0.000 1.067 7 N CA -1.412 51.674 53.050 0.060 0.000 0.888 7 N CB 2.194 40.706 38.487 0.042 0.000 1.616 7 N HN 0.208 nan 8.380 nan 0.000 0.482 8 P HA 0.305 nan 4.420 nan 0.000 0.277 8 P C -2.214 175.104 177.300 0.030 0.000 1.276 8 P CA -0.857 62.260 63.100 0.027 0.000 0.788 8 P CB 0.701 32.409 31.700 0.014 0.000 1.114 9 P HA 0.118 nan 4.420 nan 0.000 0.227 9 P C 0.031 177.338 177.300 0.013 0.000 1.161 9 P CA 1.085 64.197 63.100 0.021 0.000 0.788 9 P CB 0.305 32.019 31.700 0.022 0.000 0.822 10 A N -0.294 122.534 122.820 0.013 0.000 2.583 10 A HA 0.623 4.944 4.320 0.001 0.000 0.298 10 A C -1.523 176.064 177.584 0.005 0.000 1.055 10 A CA -0.680 51.363 52.037 0.010 0.000 0.714 10 A CB 0.366 19.374 19.000 0.012 0.000 1.277 10 A HN 0.118 nan 8.150 nan 0.000 0.406 11 L N -1.028 120.194 121.223 -0.002 0.000 2.415 11 L HA 0.991 5.332 4.340 0.001 0.000 0.256 11 L C -0.432 176.424 176.870 -0.024 0.000 1.010 11 L CA -0.624 54.208 54.840 -0.013 0.000 0.826 11 L CB 1.880 43.924 42.059 -0.024 0.000 1.405 11 L HN 0.599 nan 8.230 nan 0.000 0.410 12 S N 0.925 116.606 115.700 -0.031 0.000 2.681 12 S HA 0.931 5.402 4.470 0.001 0.000 0.299 12 S C -0.630 173.927 174.600 -0.071 0.000 1.113 12 S CA -0.502 57.660 58.200 -0.064 0.000 1.013 12 S CB 1.145 64.306 63.200 -0.066 0.000 1.076 12 S HN 0.626 nan 8.310 nan 0.000 0.534 13 L N 0.892 122.029 121.223 -0.143 0.000 2.940 13 L HA 0.493 4.834 4.340 0.001 0.000 0.270 13 L C -1.798 174.934 176.870 -0.230 0.000 1.030 13 L CA -0.754 54.035 54.840 -0.084 0.000 0.928 13 L CB 1.524 43.556 42.059 -0.044 0.000 1.506 13 L HN 0.695 nan 8.230 nan 0.000 0.405 14 Y N -0.723 119.572 120.300 -0.009 0.000 2.686 14 Y HA 0.412 4.962 4.550 0.001 0.000 0.330 14 Y C 0.079 175.974 175.900 -0.008 0.000 1.082 14 Y CA -0.930 57.167 58.100 -0.005 0.000 1.158 14 Y CB 1.001 39.459 38.460 -0.003 0.000 1.333 14 Y HN 0.351 nan 8.280 nan 0.000 0.519 15 E N 0.122 120.428 120.200 0.177 0.000 2.438 15 E HA 0.079 4.430 4.350 0.001 0.000 0.261 15 E C 1.129 177.775 176.600 0.078 0.000 1.103 15 E CA 1.186 57.641 56.400 0.092 0.000 0.959 15 E CB 0.173 29.917 29.700 0.074 0.000 0.958 15 E HN 0.893 nan 8.360 nan 0.000 0.447 16 G N 1.089 109.917 108.800 0.046 0.000 2.530 16 G HA2 -0.396 3.565 3.960 0.001 0.000 0.247 16 G HA3 -0.396 3.565 3.960 0.001 0.000 0.247 16 G C 0.597 175.515 174.900 0.030 0.000 1.067 16 G CA 0.770 45.890 45.100 0.033 0.000 0.650 16 G HN 0.905 nan 8.290 nan 0.000 0.531 17 A N 0.529 123.376 122.820 0.044 0.000 2.407 17 A HA 0.547 4.867 4.320 0.001 0.000 0.248 17 A C 0.223 177.805 177.584 -0.003 0.000 1.082 17 A CA 0.585 52.643 52.037 0.035 0.000 0.785 17 A CB 0.321 19.364 19.000 0.073 0.000 1.020 17 A HN 0.361 nan 8.150 nan 0.000 0.489 18 D N -0.157 120.232 120.400 -0.017 0.000 2.385 18 D HA 0.738 5.379 4.640 0.001 0.000 0.254 18 D C -0.237 175.960 176.300 -0.171 0.000 1.053 18 D CA -0.026 53.917 54.000 -0.095 0.000 0.992 18 D CB 1.684 42.483 40.800 -0.000 0.000 1.145 18 D HN 0.491 nan 8.370 nan 0.000 0.523 19 S N -1.714 113.737 115.700 -0.416 0.000 2.611 19 S HA 0.625 5.096 4.470 0.001 0.000 0.270 19 S C -1.185 173.056 174.600 -0.597 0.000 1.131 19 S CA -0.648 57.330 58.200 -0.369 0.000 0.826 19 S CB 1.225 64.308 63.200 -0.194 0.000 1.095 19 S HN 0.553 nan 8.310 nan 0.000 0.461 20 G N 0.753 109.388 108.800 -0.274 0.000 2.569 20 G HA2 0.737 4.698 3.960 0.001 0.000 0.300 20 G HA3 0.737 4.698 3.960 0.001 0.000 0.300 20 G C -2.151 172.694 174.900 -0.092 0.000 1.269 20 G CA -0.579 44.439 45.100 -0.136 0.000 0.959 20 G HN 0.622 nan 8.290 nan 0.000 0.478 21 L N 0.684 121.852 121.223 -0.091 0.000 2.404 21 L HA 0.503 4.843 4.340 0.001 0.000 0.272 21 L C 0.429 177.368 176.870 0.115 0.000 0.980 21 L CA -0.463 54.372 54.840 -0.009 0.000 0.836 21 L CB 1.986 44.021 42.059 -0.039 0.000 1.238 21 L HN 0.459 nan 8.230 nan 0.000 0.408 22 R N 1.205 121.790 120.500 0.142 0.000 2.459 22 R HA 0.625 4.965 4.340 0.001 0.000 0.281 22 R C -0.986 175.433 176.300 0.199 0.000 1.050 22 R CA -0.443 55.759 56.100 0.170 0.000 1.055 22 R CB 1.400 31.755 30.300 0.093 0.000 1.045 22 R HN 0.549 nan 8.270 nan 0.000 0.495 23 c N 3.108 121.794 118.600 0.144 0.000 2.919 23 c HA 0.310 4.880 4.570 0.001 0.000 0.337 23 c C -1.239 172.569 174.090 -0.470 0.000 1.039 23 c CA -0.951 55.339 56.329 -0.065 0.000 1.373 23 c CB -0.013 42.504 42.510 0.012 0.000 1.843 23 c HN 0.751 nan 8.230 nan 0.000 0.493 24 N N 3.623 122.101 118.700 -0.370 0.000 2.438 24 N HA 0.695 5.435 4.740 0.001 0.000 0.282 24 N C -0.703 174.553 175.510 -0.424 0.000 1.037 24 N CA -0.006 52.801 53.050 -0.404 0.000 0.942 24 N CB 0.698 39.110 38.487 -0.125 0.000 1.136 24 N HN 0.483 nan 8.380 nan 0.000 0.481 25 F N -0.964 119.056 119.950 0.117 0.000 2.509 25 F HA 0.382 4.910 4.527 0.001 0.000 0.334 25 F C 1.801 177.643 175.800 0.071 0.000 1.060 25 F CA -0.921 57.128 58.000 0.083 0.000 0.997 25 F CB 1.134 40.186 39.000 0.087 0.000 1.271 25 F HN 0.448 nan 8.300 nan 0.000 0.488 26 S N -1.504 114.355 115.700 0.264 0.000 2.441 26 S HA 0.079 4.550 4.470 0.001 0.000 0.224 26 S C 0.663 175.343 174.600 0.133 0.000 1.043 26 S CA 0.843 59.135 58.200 0.152 0.000 0.948 26 S CB 0.046 63.312 63.200 0.110 0.000 0.810 26 S HN 0.740 nan 8.310 nan 0.000 0.504 27 T N 0.697 115.335 114.554 0.139 0.000 2.678 27 T HA 0.508 4.859 4.350 0.001 0.000 0.260 27 T C -1.079 173.682 174.700 0.102 0.000 0.932 27 T CA -0.372 61.785 62.100 0.096 0.000 1.043 27 T CB 1.346 70.247 68.868 0.055 0.000 1.413 27 T HN 0.233 nan 8.240 nan 0.000 0.568 28 T N 3.195 117.784 114.554 0.058 0.000 2.749 28 T HA 0.497 4.848 4.350 0.001 0.000 0.295 28 T C 0.016 174.721 174.700 0.009 0.000 0.936 28 T CA -0.496 61.632 62.100 0.045 0.000 1.060 28 T CB 0.265 69.149 68.868 0.026 0.000 0.904 28 T HN 0.372 nan 8.240 nan 0.000 0.500 38 S N 0.741 116.372 115.700 -0.115 0.000 2.541 38 S HA 0.693 5.163 4.470 0.001 0.000 0.280 38 S C -0.880 173.392 174.600 -0.548 0.000 1.112 38 S CA -0.717 57.294 58.200 -0.315 0.000 0.925 38 S CB 2.542 65.624 63.200 -0.197 0.000 1.067 38 S HN 0.025 nan 8.310 nan 0.000 0.479 39 V N 1.300 120.674 119.914 -0.900 0.000 3.093 39 V HA 0.756 4.877 4.120 0.001 0.000 0.320 39 V C -1.026 174.759 176.094 -0.514 0.000 1.093 39 V CA -0.531 61.296 62.300 -0.788 0.000 1.016 39 V CB 1.993 33.211 31.823 -1.009 0.000 1.096 39 V HN 1.087 nan 8.190 nan 0.000 0.452 40 Q N 2.258 121.787 119.800 -0.451 0.000 2.313 40 Q HA 0.328 4.669 4.340 0.001 0.000 0.255 40 Q C -2.301 173.388 176.000 -0.518 0.000 0.944 40 Q CA -0.407 55.185 55.803 -0.351 0.000 0.881 40 Q CB 1.720 30.282 28.738 -0.294 0.000 1.375 40 Q HN 0.761 nan 8.270 nan 0.000 0.422 41 W N 3.970 125.087 121.300 -0.304 0.000 2.433 41 W HA 0.587 5.247 4.660 0.001 0.000 0.315 41 W C -0.598 175.745 176.519 -0.294 0.000 1.087 41 W CA -0.151 57.114 57.345 -0.134 0.000 1.205 41 W CB 0.865 30.407 29.460 0.137 0.000 1.288 41 W HN 0.525 nan 8.180 nan 0.000 0.504 42 F N 0.898 121.114 119.950 0.443 0.000 2.671 42 F HA 0.549 5.077 4.527 0.001 0.000 0.373 42 F C -0.137 175.819 175.800 0.261 0.000 1.122 42 F CA -1.169 57.021 58.000 0.317 0.000 1.082 42 F CB 1.768 40.957 39.000 0.315 0.000 1.399 42 F HN 0.219 nan 8.300 nan 0.000 0.509 43 Q N 0.823 120.804 119.800 0.301 0.000 2.331 43 Q HA 0.270 4.611 4.340 0.001 0.000 0.249 43 Q C -1.664 174.291 176.000 -0.075 0.000 0.913 43 Q CA -0.907 54.787 55.803 -0.181 0.000 0.874 43 Q CB 1.583 29.833 28.738 -0.813 0.000 1.384 43 Q HN 0.601 nan 8.270 nan 0.000 0.427 44 Q N 3.343 123.153 119.800 0.017 0.000 2.307 44 Q HA 0.212 4.553 4.340 0.001 0.000 0.259 44 Q C -0.203 175.729 176.000 -0.113 0.000 0.998 44 Q CA -0.393 55.422 55.803 0.020 0.000 0.923 44 Q CB 0.687 29.532 28.738 0.178 0.000 1.196 44 Q HN 0.792 nan 8.270 nan 0.000 0.416 45 N N 2.819 121.445 118.700 -0.124 0.000 2.294 45 N HA -0.072 4.668 4.740 0.001 0.000 0.275 45 N C 0.470 175.856 175.510 -0.208 0.000 1.291 45 N CA 0.360 53.285 53.050 -0.208 0.000 0.933 45 N CB -0.005 38.421 38.487 -0.102 0.000 1.096 45 N HN 0.592 nan 8.380 nan 0.000 0.525 46 H N -0.935 118.136 119.070 0.001 0.000 2.470 46 H HA 0.139 4.695 4.556 0.001 0.000 0.289 46 H C 1.798 177.128 175.328 0.003 0.000 1.033 46 H CA 0.666 56.718 56.048 0.006 0.000 1.331 46 H CB 0.204 29.971 29.762 0.007 0.000 1.414 46 H HN 0.465 nan 8.280 nan 0.000 0.545 47 R N 0.026 120.585 120.500 0.098 0.000 2.081 47 R HA -0.065 4.276 4.340 0.001 0.000 0.235 47 R C 1.210 177.523 176.300 0.020 0.000 1.131 47 R CA 1.142 57.272 56.100 0.050 0.000 0.960 47 R CB 0.160 30.479 30.300 0.031 0.000 0.856 47 R HN 0.475 nan 8.270 nan 0.000 0.436 48 G N 0.392 109.193 108.800 0.002 0.000 2.151 48 G HA2 -0.196 3.765 3.960 0.001 0.000 0.140 48 G HA3 -0.196 3.765 3.960 0.001 0.000 0.140 48 G C -0.218 174.656 174.900 -0.043 0.000 1.020 48 G CA -0.361 44.728 45.100 -0.018 0.000 0.688 48 G HN 0.250 nan 8.290 nan 0.000 0.500 49 R N 0.067 120.545 120.500 -0.038 0.000 2.460 49 R HA 0.682 5.023 4.340 0.001 0.000 0.303 49 R C -0.643 175.629 176.300 -0.048 0.000 0.968 49 R CA -0.892 55.179 56.100 -0.048 0.000 0.889 49 R CB 0.725 31.008 30.300 -0.028 0.000 1.123 49 R HN 0.057 nan 8.270 nan 0.000 0.455 50 L N 5.276 126.453 121.223 -0.077 0.000 2.281 50 L HA 0.321 4.661 4.340 0.001 0.000 0.285 50 L C -0.481 176.420 176.870 0.052 0.000 1.074 50 L CA -0.016 54.783 54.840 -0.068 0.000 0.817 50 L CB 1.140 43.035 42.059 -0.274 0.000 1.168 50 L HN 0.513 nan 8.230 nan 0.000 0.434 51 I N 3.902 124.562 120.570 0.150 0.000 2.382 51 I HA 0.216 4.387 4.170 0.001 0.000 0.286 51 I C 0.145 176.435 176.117 0.289 0.000 1.002 51 I CA -0.471 60.931 61.300 0.170 0.000 1.135 51 I CB 1.750 39.788 38.000 0.065 0.000 1.288 51 I HN 0.692 nan 8.210 nan 0.000 0.448 52 T N 6.036 120.761 114.554 0.287 0.000 2.888 52 T HA 0.318 4.668 4.350 0.001 0.000 0.301 52 T C 1.173 175.852 174.700 -0.035 0.000 1.001 52 T CA -0.216 61.946 62.100 0.104 0.000 1.147 52 T CB 0.754 69.654 68.868 0.054 0.000 0.931 52 T HN 0.529 nan 8.240 nan 0.000 0.541 53 L N 1.612 122.764 121.223 -0.117 0.000 2.362 53 L HA 0.473 4.813 4.340 0.001 0.000 0.204 53 L C 0.171 176.676 176.870 -0.609 0.000 1.060 53 L CA 0.042 54.679 54.840 -0.339 0.000 0.827 53 L CB 0.184 42.096 42.059 -0.245 0.000 1.027 53 L HN 0.568 nan 8.230 nan 0.000 0.474 54 F N -1.576 118.406 119.950 0.053 0.000 2.591 54 F HA 0.383 4.911 4.527 0.001 0.000 0.309 54 F C -1.030 174.802 175.800 0.053 0.000 1.098 54 F CA -0.900 57.142 58.000 0.069 0.000 0.937 54 F CB 2.289 41.348 39.000 0.098 0.000 1.250 54 F HN -0.253 nan 8.300 nan 0.000 0.447 55 Y N 4.545 124.945 120.300 0.166 0.000 2.338 55 Y HA 0.734 5.285 4.550 0.001 0.000 0.328 55 Y C -1.854 174.070 175.900 0.041 0.000 0.965 55 Y CA -0.899 57.218 58.100 0.028 0.000 1.208 55 Y CB 0.921 39.376 38.460 -0.008 0.000 1.132 55 Y HN 0.483 nan 8.280 nan 0.000 0.469 56 L N 6.057 126.930 121.223 -0.582 0.000 2.346 56 L HA 0.918 5.258 4.340 0.001 0.000 0.274 56 L C -0.116 176.389 176.870 -0.609 0.000 1.007 56 L CA -0.923 53.648 54.840 -0.449 0.000 0.818 56 L CB 1.801 43.745 42.059 -0.192 0.000 1.284 56 L HN 0.787 nan 8.230 nan 0.000 0.424 65 G N 0.723 109.498 108.800 -0.042 0.000 2.583 65 G HA2 -0.215 3.745 3.960 0.001 0.000 0.292 65 G HA3 -0.215 3.745 3.960 0.001 0.000 0.292 65 G C -0.038 174.837 174.900 -0.043 0.000 1.203 65 G CA 1.120 46.193 45.100 -0.045 0.000 0.987 65 G HN 1.798 nan 8.290 nan 0.000 0.554 66 T N -2.248 112.269 114.554 -0.061 0.000 2.883 66 T HA 0.739 5.089 4.350 0.001 0.000 0.301 66 T C -0.745 173.875 174.700 -0.133 0.000 1.158 66 T CA -0.113 61.921 62.100 -0.111 0.000 1.007 66 T CB 2.541 71.345 68.868 -0.107 0.000 1.186 66 T HN 0.869 nan 8.240 nan 0.000 0.499 67 K N 0.504 120.753 120.400 -0.253 0.000 2.444 67 K HA 0.642 4.963 4.320 0.001 0.000 0.252 67 K C -1.263 175.163 176.600 -0.291 0.000 0.993 67 K CA -0.881 55.269 56.287 -0.228 0.000 0.847 67 K CB 2.553 34.934 32.500 -0.199 0.000 1.340 67 K HN 0.827 nan 8.250 nan 0.000 0.446 68 E N 1.390 121.563 120.200 -0.044 0.000 2.308 68 E HA 0.253 4.603 4.350 0.001 0.000 0.275 68 E C -1.760 174.989 176.600 0.248 0.000 0.890 68 E CA -0.626 55.818 56.400 0.072 0.000 0.754 68 E CB 1.465 31.181 29.700 0.026 0.000 1.207 68 E HN 0.412 nan 8.360 nan 0.000 0.426 69 N N 3.019 121.931 118.700 0.353 0.000 2.648 69 N HA 0.366 5.106 4.740 0.001 0.000 0.261 69 N C -0.501 175.083 175.510 0.123 0.000 1.138 69 N CA 0.912 54.091 53.050 0.215 0.000 0.804 69 N CB 1.247 39.814 38.487 0.133 0.000 1.237 69 N HN 0.886 nan 8.380 nan 0.000 0.532 79 L N 0.977 122.264 121.223 0.106 0.000 2.341 79 L HA 0.614 4.954 4.340 0.001 0.000 0.267 79 L C -0.815 176.198 176.870 0.239 0.000 1.009 79 L CA -0.733 54.207 54.840 0.166 0.000 0.819 79 L CB 2.342 44.519 42.059 0.196 0.000 1.323 79 L HN -0.120 nan 8.230 nan 0.000 0.425 80 K N 1.089 121.560 120.400 0.120 0.000 2.561 80 K HA 0.541 4.861 4.320 0.001 0.000 0.254 80 K C -1.760 174.659 176.600 -0.302 0.000 0.942 80 K CA -0.296 55.925 56.287 -0.109 0.000 0.818 80 K CB 2.166 34.636 32.500 -0.050 0.000 1.306 80 K HN 0.528 nan 8.250 nan 0.000 0.435 81 S N 1.236 116.574 115.700 -0.603 0.000 2.627 81 S HA 0.760 5.231 4.470 0.001 0.000 0.283 81 S C -1.340 173.055 174.600 -0.342 0.000 1.127 81 S CA -0.303 57.577 58.200 -0.534 0.000 0.863 81 S CB 1.769 64.507 63.200 -0.771 0.000 1.121 81 S HN 0.701 nan 8.310 nan 0.000 0.479 82 T N -0.001 114.447 114.554 -0.176 0.000 2.883 82 T HA 0.769 5.119 4.350 0.001 0.000 0.296 82 T C -1.280 173.432 174.700 0.020 0.000 1.117 82 T CA -0.709 61.336 62.100 -0.091 0.000 1.006 82 T CB 1.384 70.201 68.868 -0.086 0.000 1.191 82 T HN 0.684 nan 8.240 nan 0.000 0.508 83 F N 0.699 120.525 119.950 -0.206 0.000 2.605 83 F HA 0.467 4.995 4.527 0.001 0.000 0.320 83 F C 0.391 176.061 175.800 -0.217 0.000 1.159 83 F CA -0.707 57.170 58.000 -0.205 0.000 0.999 83 F CB 1.364 40.299 39.000 -0.109 0.000 1.258 83 F HN 0.989 nan 8.300 nan 0.000 0.464 84 E N 3.100 123.349 120.200 0.080 0.000 3.799 84 E HA -0.303 4.047 4.350 0.001 0.000 0.320 84 E C -0.034 176.721 176.600 0.258 0.000 0.760 84 E CA 1.075 57.570 56.400 0.159 0.000 1.153 84 E CB -0.706 29.115 29.700 0.202 0.000 1.589 84 E HN 0.811 nan 8.360 nan 0.000 0.448 85 R N -1.512 119.146 120.500 0.263 0.000 3.152 85 R HA -0.228 4.113 4.340 0.001 0.000 0.252 85 R C -0.713 175.786 176.300 0.333 0.000 0.930 85 R CA 1.477 57.803 56.100 0.375 0.000 0.642 85 R CB -2.207 28.251 30.300 0.263 0.000 1.205 85 R HN 0.531 nan 8.270 nan 0.000 0.452 86 Y N -3.558 116.821 120.300 0.133 0.000 2.741 86 Y HA 0.700 5.250 4.550 0.001 0.000 0.339 86 Y C -1.290 174.744 175.900 0.224 0.000 1.226 86 Y CA -0.767 57.262 58.100 -0.119 0.000 1.072 86 Y CB 1.446 39.860 38.460 -0.077 0.000 1.331 86 Y HN 0.057 nan 8.280 nan 0.000 0.453 87 S N 1.161 116.855 115.700 -0.009 0.000 2.563 87 S HA 0.672 5.143 4.470 0.001 0.000 0.279 87 S C -1.253 173.557 174.600 0.351 0.000 1.155 87 S CA 0.049 58.353 58.200 0.174 0.000 0.928 87 S CB 1.005 64.514 63.200 0.515 0.000 1.107 87 S HN 1.485 nan 8.310 nan 0.000 0.462 88 T N 1.667 116.340 114.554 0.198 0.000 2.942 88 T HA 0.832 5.183 4.350 0.001 0.000 0.289 88 T C -1.102 173.433 174.700 -0.274 0.000 1.044 88 T CA -0.838 61.314 62.100 0.088 0.000 1.023 88 T CB 1.560 70.489 68.868 0.101 0.000 1.123 88 T HN 0.683 nan 8.240 nan 0.000 0.512 89 L N 1.690 122.646 121.223 -0.445 0.000 2.491 89 L HA 0.510 4.851 4.340 0.001 0.000 0.267 89 L C -1.474 175.213 176.870 -0.306 0.000 0.971 89 L CA -0.486 53.972 54.840 -0.636 0.000 0.857 89 L CB 1.345 42.638 42.059 -1.277 0.000 1.226 89 L HN 1.009 nan 8.230 nan 0.000 0.408 90 H N 4.077 122.992 119.070 -0.257 0.000 2.504 90 H HA 0.646 5.202 4.556 0.001 0.000 0.322 90 H C -0.941 174.308 175.328 -0.133 0.000 1.055 90 H CA -0.357 55.592 56.048 -0.165 0.000 1.231 90 H CB 1.426 31.120 29.762 -0.113 0.000 1.417 90 H HN 0.618 nan 8.280 nan 0.000 0.472 91 I N 4.826 125.175 120.570 -0.369 0.000 2.339 91 I HA 0.290 4.461 4.170 0.001 0.000 0.290 91 I C -1.136 174.873 176.117 -0.180 0.000 0.994 91 I CA -0.398 60.772 61.300 -0.216 0.000 1.191 91 I CB 0.526 38.380 38.000 -0.244 0.000 1.343 91 I HN 0.507 nan 8.210 nan 0.000 0.458 92 K N 5.395 125.774 120.400 -0.035 0.000 2.221 92 K HA 0.352 4.672 4.320 0.001 0.000 0.258 92 K C -0.889 175.713 176.600 0.003 0.000 0.944 92 K CA -0.742 55.551 56.287 0.010 0.000 0.823 92 K CB 1.175 33.721 32.500 0.076 0.000 1.113 92 K HN 0.729 nan 8.250 nan 0.000 0.431 93 D N 1.680 122.082 120.400 0.004 0.000 3.729 93 D HA -0.175 4.465 4.640 0.001 0.000 0.242 93 D C -0.923 175.379 176.300 0.003 0.000 1.091 93 D CA 0.364 54.370 54.000 0.010 0.000 1.096 93 D CB -0.243 40.567 40.800 0.017 0.000 0.901 93 D HN 0.697 nan 8.370 nan 0.000 0.416 94 A N 3.228 126.047 122.820 -0.001 0.000 2.477 94 A HA 0.458 4.778 4.320 0.001 0.000 0.246 94 A C 0.568 178.162 177.584 0.016 0.000 1.078 94 A CA -0.011 52.024 52.037 -0.003 0.000 0.770 94 A CB 0.694 19.687 19.000 -0.011 0.000 1.011 94 A HN 0.455 nan 8.150 nan 0.000 0.494 95 Q N 1.097 120.909 119.800 0.020 0.000 2.712 95 Q HA 0.473 4.813 4.340 0.001 0.000 0.267 95 Q C 1.140 177.160 176.000 0.033 0.000 1.062 95 Q CA -0.745 55.075 55.803 0.028 0.000 0.888 95 Q CB 1.013 29.769 28.738 0.030 0.000 1.374 95 Q HN 0.714 nan 8.270 nan 0.000 0.498 96 L N 0.816 122.060 121.223 0.034 0.000 2.023 96 L HA -0.144 4.197 4.340 0.001 0.000 0.205 96 L C 2.117 179.032 176.870 0.075 0.000 1.073 96 L CA 1.124 55.989 54.840 0.041 0.000 0.745 96 L CB -0.420 41.655 42.059 0.026 0.000 0.900 96 L HN 0.714 nan 8.230 nan 0.000 0.435 97 E N -0.105 120.137 120.200 0.070 0.000 2.393 97 E HA -0.272 4.079 4.350 0.001 0.000 0.201 97 E C 0.560 177.218 176.600 0.097 0.000 1.025 97 E CA 1.422 57.875 56.400 0.089 0.000 0.856 97 E CB -0.578 29.160 29.700 0.063 0.000 0.771 97 E HN 0.477 nan 8.360 nan 0.000 0.526 98 D N 0.864 121.321 120.400 0.095 0.000 2.349 98 D HA 0.075 4.716 4.640 0.001 0.000 0.224 98 D C 0.225 176.627 176.300 0.169 0.000 1.029 98 D CA 0.173 54.250 54.000 0.129 0.000 0.879 98 D CB 0.220 41.071 40.800 0.085 0.000 0.906 98 D HN 0.036 nan 8.370 nan 0.000 0.528 99 S N -0.448 115.332 115.700 0.133 0.000 2.633 99 S HA 0.561 5.031 4.470 0.001 0.000 0.257 99 S C 0.830 175.430 174.600 -0.000 0.000 1.265 99 S CA 0.088 58.361 58.200 0.122 0.000 0.980 99 S CB 0.675 63.992 63.200 0.194 0.000 1.017 99 S HN 0.422 nan 8.310 nan 0.000 0.577 100 G N 0.021 108.767 108.800 -0.089 0.000 2.662 100 G HA2 -0.065 3.896 3.960 0.001 0.000 0.686 100 G HA3 -0.065 3.896 3.960 0.001 0.000 0.686 100 G C -0.509 174.347 174.900 -0.075 0.000 1.271 100 G CA -0.677 44.282 45.100 -0.233 0.000 0.816 100 G HN 0.756 nan 8.290 nan 0.000 0.608 101 T N 0.488 114.971 114.554 -0.118 0.000 2.868 101 T HA 0.574 4.925 4.350 0.001 0.000 0.292 101 T C -0.519 174.052 174.700 -0.215 0.000 1.028 101 T CA 0.476 62.519 62.100 -0.095 0.000 1.059 101 T CB 0.899 69.674 68.868 -0.155 0.000 0.991 101 T HN 0.507 nan 8.240 nan 0.000 0.531 102 Y N -0.082 120.106 120.300 -0.187 0.000 2.462 102 Y HA 0.594 5.145 4.550 0.001 0.000 0.346 102 Y C -0.713 175.094 175.900 -0.154 0.000 0.976 102 Y CA -1.237 56.864 58.100 0.001 0.000 1.044 102 Y CB 1.561 40.110 38.460 0.149 0.000 1.230 102 Y HN 0.534 nan 8.280 nan 0.000 0.455 103 F N 2.004 122.238 119.950 0.473 0.000 2.540 103 F HA 0.573 5.101 4.527 0.001 0.000 0.317 103 F C -0.405 175.469 175.800 0.123 0.000 1.104 103 F CA -1.107 57.100 58.000 0.344 0.000 0.913 103 F CB 1.481 40.749 39.000 0.446 0.000 1.170 103 F HN 0.567 nan 8.300 nan 0.000 0.450 104 c N 1.737 120.235 118.600 -0.171 0.000 2.351 104 c HA 0.970 5.540 4.570 0.001 0.000 0.326 104 c C -0.146 173.697 174.090 -0.412 0.000 1.272 104 c CA -0.558 55.306 56.329 -0.776 0.000 1.650 104 c CB 0.071 41.530 42.510 -1.752 0.000 2.257 104 c HN 1.017 nan 8.230 nan 0.000 0.505 105 A N 3.025 125.522 122.820 -0.538 0.000 2.325 105 A HA 0.974 5.294 4.320 0.001 0.000 0.333 105 A C -0.061 177.219 177.584 -0.507 0.000 1.155 105 A CA -0.056 51.562 52.037 -0.699 0.000 0.814 105 A CB 1.113 19.429 19.000 -1.140 0.000 1.206 105 A HN 2.272 nan 8.150 nan 0.000 0.482 106 A N 0.960 123.526 122.820 -0.424 0.000 2.435 106 A HA 0.697 5.017 4.320 0.001 0.000 0.304 106 A C -0.487 176.909 177.584 -0.315 0.000 1.064 106 A CA -0.503 51.254 52.037 -0.468 0.000 0.727 106 A CB 1.028 19.612 19.000 -0.694 0.000 1.284 106 A HN 0.865 nan 8.150 nan 0.000 0.415 107 E N 0.398 120.432 120.200 -0.276 0.000 2.266 107 E HA 0.224 4.575 4.350 0.001 0.000 0.277 107 E C -0.286 176.238 176.600 -0.126 0.000 1.018 107 E CA -0.445 55.865 56.400 -0.150 0.000 0.840 107 E CB 1.204 30.849 29.700 -0.092 0.000 1.082 107 E HN 0.682 nan 8.360 nan 0.000 0.395 108 D N 2.231 122.587 120.400 -0.072 0.000 2.232 108 D HA 0.057 4.697 4.640 0.001 0.000 0.220 108 D C 1.336 177.617 176.300 -0.031 0.000 0.982 108 D CA 1.800 55.769 54.000 -0.051 0.000 0.892 108 D CB -0.127 40.657 40.800 -0.026 0.000 1.040 108 D HN 0.761 nan 8.370 nan 0.000 0.463 109 G N -0.192 108.598 108.800 -0.018 0.000 2.480 109 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 109 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 109 G C 0.854 175.753 174.900 -0.002 0.000 1.073 109 G CA 1.123 46.219 45.100 -0.007 0.000 0.643 109 G HN 0.745 nan 8.290 nan 0.000 0.525 113 G N 3.931 112.733 108.800 0.004 0.000 2.692 113 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 113 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 113 G C -0.552 174.349 174.900 0.001 0.000 1.340 113 G CA 0.184 45.286 45.100 0.003 0.000 0.896 113 G HN 1.248 nan 8.290 nan 0.000 0.570 114 N N 0.580 119.281 118.700 0.001 0.000 2.806 114 N HA 0.334 5.075 4.740 0.001 0.000 0.315 114 N C 0.097 175.606 175.510 -0.003 0.000 1.738 114 N CA -0.578 52.469 53.050 -0.004 0.000 0.993 114 N CB 1.033 39.518 38.487 -0.002 0.000 1.324 114 N HN 0.630 nan 8.380 nan 0.000 0.493 115 K N 0.345 120.746 120.400 0.001 0.000 2.402 115 K HA 0.062 4.382 4.320 0.001 0.000 0.265 115 K C 0.091 176.694 176.600 0.005 0.000 0.978 115 K CA -0.019 56.276 56.287 0.012 0.000 0.913 115 K CB 1.070 33.581 32.500 0.019 0.000 0.954 115 K HN 0.344 nan 8.250 nan 0.000 0.511 116 L N 2.777 124.023 121.223 0.039 0.000 2.264 116 L HA 0.247 4.587 4.340 0.001 0.000 0.289 116 L C -0.303 176.613 176.870 0.076 0.000 1.044 116 L CA -0.675 54.177 54.840 0.020 0.000 0.807 116 L CB 0.735 42.854 42.059 0.099 0.000 1.192 116 L HN 0.316 nan 8.230 nan 0.000 0.425 117 I N 4.412 124.963 120.570 -0.032 0.000 2.359 117 I HA 0.268 4.439 4.170 0.001 0.000 0.284 117 I C -0.146 175.976 176.117 0.009 0.000 1.018 117 I CA -0.295 61.035 61.300 0.049 0.000 1.173 117 I CB 0.617 38.626 38.000 0.015 0.000 1.326 117 I HN 0.286 nan 8.210 nan 0.000 0.462 118 F N 3.385 123.348 119.950 0.023 0.000 2.375 118 F HA 0.590 5.118 4.527 0.001 0.000 0.333 118 F C 1.450 177.328 175.800 0.130 0.000 1.104 118 F CA 0.030 58.072 58.000 0.070 0.000 1.149 118 F CB 1.033 40.032 39.000 -0.002 0.000 1.190 118 F HN 0.505 nan 8.300 nan 0.000 0.533 119 G N -0.251 108.759 108.800 0.351 0.000 2.553 119 G HA2 0.345 4.306 3.960 0.001 0.000 0.278 119 G HA3 0.345 4.306 3.960 0.001 0.000 0.278 119 G C 0.285 175.378 174.900 0.322 0.000 1.349 119 G CA -0.129 45.129 45.100 0.264 0.000 1.037 119 G HN 0.682 nan 8.290 nan 0.000 0.508 120 T N -2.529 112.143 114.554 0.196 0.000 3.287 120 T HA 0.482 4.833 4.350 0.001 0.000 0.253 120 T C 1.073 175.814 174.700 0.069 0.000 0.975 120 T CA 0.663 62.861 62.100 0.164 0.000 0.912 120 T CB -0.717 68.214 68.868 0.104 0.000 1.071 120 T HN 2.073 nan 8.240 nan 0.000 0.578 121 G N 0.872 109.626 108.800 -0.077 0.000 2.954 121 G HA2 -0.100 3.861 3.960 0.001 0.000 0.672 121 G HA3 -0.100 3.861 3.960 0.001 0.000 0.672 121 G C -0.376 174.406 174.900 -0.197 0.000 1.598 121 G CA -0.375 44.411 45.100 -0.522 0.000 1.063 121 G HN 0.709 nan 8.290 nan 0.000 0.584 122 T N 1.860 116.311 114.554 -0.171 0.000 3.103 122 T HA 0.365 4.715 4.350 0.001 0.000 0.352 122 T C 0.097 174.809 174.700 0.020 0.000 1.048 122 T CA -0.465 61.624 62.100 -0.019 0.000 1.175 122 T CB 1.041 69.939 68.868 0.050 0.000 1.029 122 T HN 1.034 nan 8.240 nan 0.000 0.498 123 L N 4.747 125.972 121.223 0.004 0.000 2.597 123 L HA 0.328 4.668 4.340 0.001 0.000 0.271 123 L C -0.342 176.557 176.870 0.050 0.000 1.157 123 L CA -0.162 54.695 54.840 0.028 0.000 0.928 123 L CB -0.126 41.945 42.059 0.020 0.000 1.216 123 L HN 0.506 nan 8.230 nan 0.000 0.481 124 L N 5.419 126.700 121.223 0.097 0.000 2.276 124 L HA 0.492 4.833 4.340 0.001 0.000 0.286 124 L C -0.287 176.617 176.870 0.058 0.000 1.061 124 L CA 0.456 55.341 54.840 0.074 0.000 0.807 124 L CB 1.097 43.231 42.059 0.124 0.000 1.177 124 L HN 0.702 nan 8.230 nan 0.000 0.429 125 S N 4.586 120.295 115.700 0.015 0.000 2.640 125 S HA 0.502 4.973 4.470 0.001 0.000 0.320 125 S C -0.561 174.009 174.600 -0.049 0.000 1.097 125 S CA -0.616 57.584 58.200 -0.001 0.000 1.092 125 S CB 1.340 64.530 63.200 -0.016 0.000 0.988 125 S HN 0.383 nan 8.310 nan 0.000 0.470 126 V N 4.734 124.629 119.914 -0.033 0.000 2.270 126 V HA 0.214 4.334 4.120 0.001 0.000 0.263 126 V C 0.410 176.440 176.094 -0.107 0.000 1.066 126 V CA -0.689 61.572 62.300 -0.065 0.000 0.857 126 V CB -0.084 31.733 31.823 -0.011 0.000 1.099 126 V HN 0.706 nan 8.190 nan 0.000 0.476 127 K N 5.397 125.652 120.400 -0.242 0.000 2.380 127 K HA 0.150 4.471 4.320 0.001 0.000 0.267 127 K C -1.570 174.955 176.600 -0.126 0.000 0.990 127 K CA -1.027 55.086 56.287 -0.290 0.000 0.946 127 K CB 0.649 32.745 32.500 -0.674 0.000 0.937 127 K HN 0.265 nan 8.250 nan 0.000 0.491 128 P HA -0.058 nan 4.420 nan 0.000 0.226 128 P C -0.867 176.495 177.300 0.104 0.000 1.161 128 P CA 0.470 63.581 63.100 0.018 0.000 0.804 128 P CB 0.098 31.782 31.700 -0.028 0.000 0.829 129 N N -0.414 118.417 118.700 0.219 0.000 2.590 129 N HA -0.110 4.630 4.740 0.001 0.000 0.273 129 N C -0.808 174.753 175.510 0.085 0.000 1.210 129 N CA 0.019 53.195 53.050 0.209 0.000 0.676 129 N CB -1.431 37.155 38.487 0.165 0.000 0.881 129 N HN -0.070 nan 8.380 nan 0.000 0.550 130 I N 1.548 122.160 120.570 0.070 0.000 2.519 130 I HA 0.055 4.226 4.170 0.001 0.000 0.287 130 I C 1.496 177.630 176.117 0.028 0.000 1.047 130 I CA 0.054 61.372 61.300 0.029 0.000 1.381 130 I CB 1.504 39.510 38.000 0.010 0.000 1.417 130 I HN 0.673 nan 8.210 nan 0.000 0.540 131 Q N 3.241 123.053 119.800 0.019 0.000 2.442 131 Q HA 0.148 4.489 4.340 0.001 0.000 0.228 131 Q C -0.066 175.947 176.000 0.021 0.000 0.902 131 Q CA 0.435 56.248 55.803 0.017 0.000 0.933 131 Q CB 0.714 29.459 28.738 0.011 0.000 1.071 131 Q HN 0.581 nan 8.270 nan 0.000 0.562 132 N N 1.908 120.622 118.700 0.023 0.000 2.976 132 N HA 0.285 5.025 4.740 0.001 0.000 0.255 132 N C -2.730 172.804 175.510 0.041 0.000 1.312 132 N CA -1.179 51.889 53.050 0.030 0.000 0.897 132 N CB 1.423 39.925 38.487 0.026 0.000 1.184 132 N HN 0.105 nan 8.380 nan 0.000 0.497 133 P HA 0.137 nan 4.420 nan 0.000 0.271 133 P C -0.317 177.039 177.300 0.094 0.000 1.233 133 P CA 0.160 63.308 63.100 0.079 0.000 0.764 133 P CB 0.654 32.414 31.700 0.100 0.000 0.825 134 E N 4.158 124.423 120.200 0.109 0.000 3.659 134 E HA 0.165 4.516 4.350 0.001 0.000 0.217 134 E C -2.126 174.572 176.600 0.163 0.000 1.141 134 E CA -1.756 54.712 56.400 0.114 0.000 1.340 134 E CB -0.007 29.751 29.700 0.097 0.000 1.295 134 E HN 0.382 nan 8.360 nan 0.000 0.434 135 P HA -0.103 nan 4.420 nan 0.000 0.242 135 P C -0.622 176.812 177.300 0.223 0.000 1.116 135 P CA 0.656 63.972 63.100 0.359 0.000 0.954 135 P CB 0.203 32.103 31.700 0.334 0.000 0.908 136 A N 3.454 126.414 122.820 0.233 0.000 2.350 136 A HA 0.766 5.087 4.320 0.001 0.000 0.318 136 A C -0.757 176.757 177.584 -0.117 0.000 1.132 136 A CA -0.638 51.371 52.037 -0.047 0.000 0.811 136 A CB 1.621 20.546 19.000 -0.125 0.000 1.313 136 A HN 0.275 nan 8.150 nan 0.000 0.454 137 V N 0.523 120.148 119.914 -0.482 0.000 2.760 137 V HA 0.550 4.670 4.120 0.001 0.000 0.309 137 V C -1.605 174.127 176.094 -0.602 0.000 1.077 137 V CA -0.315 61.712 62.300 -0.455 0.000 0.910 137 V CB 1.607 33.094 31.823 -0.561 0.000 1.008 137 V HN 0.821 nan 8.190 nan 0.000 0.424 138 Y N 1.661 121.924 120.300 -0.062 0.000 2.545 138 Y HA 0.576 5.126 4.550 0.001 0.000 0.348 138 Y C 0.026 175.919 175.900 -0.011 0.000 1.002 138 Y CA -0.695 57.392 58.100 -0.022 0.000 1.039 138 Y CB 1.939 40.405 38.460 0.011 0.000 1.271 138 Y HN 0.506 nan 8.280 nan 0.000 0.467 139 Q N 2.637 122.533 119.800 0.160 0.000 2.271 139 Q HA 0.628 4.968 4.340 0.001 0.000 0.258 139 Q C -1.638 174.434 176.000 0.121 0.000 0.936 139 Q CA -0.533 55.342 55.803 0.120 0.000 0.909 139 Q CB 1.090 29.874 28.738 0.078 0.000 1.253 139 Q HN 0.691 nan 8.270 nan 0.000 0.440 140 L N 2.763 124.052 121.223 0.110 0.000 2.330 140 L HA 0.628 4.969 4.340 0.001 0.000 0.271 140 L C -0.536 176.374 176.870 0.067 0.000 1.013 140 L CA -0.902 53.985 54.840 0.078 0.000 0.816 140 L CB 1.938 44.041 42.059 0.073 0.000 1.287 140 L HN 0.496 nan 8.230 nan 0.000 0.435 141 K N 0.507 120.934 120.400 0.046 0.000 2.375 141 K HA 0.302 4.622 4.320 0.001 0.000 0.249 141 K C -1.371 175.243 176.600 0.023 0.000 0.942 141 K CA -0.909 55.401 56.287 0.038 0.000 0.806 141 K CB 2.240 34.759 32.500 0.032 0.000 1.227 141 K HN 0.376 nan 8.250 nan 0.000 0.430 142 D N 3.061 123.473 120.400 0.019 0.000 2.393 142 D HA 0.159 4.800 4.640 0.001 0.000 0.232 142 D C -1.831 174.472 176.300 0.005 0.000 1.192 142 D CA -2.309 51.695 54.000 0.007 0.000 0.882 142 D CB 1.241 42.040 40.800 -0.001 0.000 1.038 142 D HN 0.116 nan 8.370 nan 0.000 0.499 143 P HA -0.062 nan 4.420 nan 0.000 0.226 143 P C 0.291 177.591 177.300 0.001 0.000 1.146 143 P CA 0.781 63.883 63.100 0.003 0.000 0.773 143 P CB 0.240 31.940 31.700 0.000 0.000 0.772 144 R N -1.294 119.205 120.500 -0.002 0.000 2.652 144 R HA 0.397 4.738 4.340 0.001 0.000 0.372 144 R C -0.071 176.228 176.300 -0.002 0.000 1.104 144 R CA 0.062 56.161 56.100 -0.003 0.000 1.072 144 R CB 0.468 30.763 30.300 -0.007 0.000 1.367 144 R HN -0.059 nan 8.270 nan 0.000 0.577 145 S N 0.487 116.188 115.700 0.002 0.000 2.561 145 S HA 0.014 4.485 4.470 0.001 0.000 0.292 145 S C 0.656 175.263 174.600 0.011 0.000 1.107 145 S CA -0.697 57.506 58.200 0.005 0.000 0.969 145 S CB 1.061 64.262 63.200 0.002 0.000 1.150 145 S HN 0.384 nan 8.310 nan 0.000 0.451 146 Q N 3.246 123.054 119.800 0.013 0.000 2.030 146 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 146 Q C 0.937 176.950 176.000 0.022 0.000 0.986 146 Q CA 2.205 58.017 55.803 0.015 0.000 0.843 146 Q CB -0.563 28.183 28.738 0.014 0.000 0.904 146 Q HN 0.711 nan 8.270 nan 0.000 0.420 147 D N 0.439 120.854 120.400 0.026 0.000 2.352 147 D HA 0.052 4.692 4.640 0.001 0.000 0.232 147 D C -0.557 175.771 176.300 0.046 0.000 1.055 147 D CA -0.054 53.967 54.000 0.036 0.000 0.891 147 D CB 0.261 41.084 40.800 0.038 0.000 0.897 147 D HN 0.100 nan 8.370 nan 0.000 0.529 148 S N 0.259 115.982 115.700 0.039 0.000 2.439 148 S HA 0.351 4.821 4.470 0.001 0.000 0.282 148 S C -0.197 174.438 174.600 0.058 0.000 1.170 148 S CA -0.557 57.670 58.200 0.045 0.000 1.054 148 S CB 1.080 64.293 63.200 0.022 0.000 0.956 148 S HN 0.294 nan 8.310 nan 0.000 0.490 149 T N 1.706 116.313 114.554 0.088 0.000 2.912 149 T HA 0.762 5.113 4.350 0.001 0.000 0.299 149 T C -0.908 173.886 174.700 0.155 0.000 1.052 149 T CA -0.830 61.332 62.100 0.104 0.000 0.996 149 T CB 1.417 70.343 68.868 0.096 0.000 1.070 149 T HN 0.377 nan 8.240 nan 0.000 0.465 150 L N 1.146 122.465 121.223 0.159 0.000 2.466 150 L HA 0.805 5.146 4.340 0.001 0.000 0.258 150 L C -1.643 175.352 176.870 0.209 0.000 0.973 150 L CA -0.353 54.620 54.840 0.223 0.000 0.826 150 L CB 2.073 44.248 42.059 0.194 0.000 1.372 150 L HN 1.053 nan 8.230 nan 0.000 0.409 151 c N 4.572 123.330 118.600 0.263 0.000 2.316 151 c HA 0.634 5.204 4.570 0.001 0.000 0.324 151 c C -0.317 173.905 174.090 0.220 0.000 1.226 151 c CA -0.874 55.577 56.329 0.204 0.000 1.450 151 c CB 0.378 43.013 42.510 0.208 0.000 2.123 151 c HN 0.767 nan 8.230 nan 0.000 0.454 152 L N 4.169 125.506 121.223 0.190 0.000 2.287 152 L HA 0.704 5.045 4.340 0.001 0.000 0.287 152 L C -0.941 176.083 176.870 0.257 0.000 1.022 152 L CA -0.140 54.846 54.840 0.244 0.000 0.814 152 L CB 0.626 42.822 42.059 0.229 0.000 1.217 152 L HN 0.601 nan 8.230 nan 0.000 0.420 153 F N 5.377 125.362 119.950 0.057 0.000 2.308 153 F HA 0.543 5.071 4.527 0.001 0.000 0.370 153 F C -0.164 175.817 175.800 0.302 0.000 1.100 153 F CA -0.445 57.557 58.000 0.003 0.000 1.108 153 F CB 0.781 39.695 39.000 -0.144 0.000 1.293 153 F HN 0.627 nan 8.300 nan 0.000 0.478 154 T N 3.182 118.054 114.554 0.530 0.000 2.841 154 T HA 0.270 4.621 4.350 0.001 0.000 0.276 154 T C 0.299 175.140 174.700 0.235 0.000 1.003 154 T CA -0.032 62.236 62.100 0.280 0.000 0.995 154 T CB 0.978 69.994 68.868 0.246 0.000 1.260 154 T HN 0.607 nan 8.240 nan 0.000 0.581 155 D N -0.342 120.084 120.400 0.043 0.000 3.043 155 D HA -0.180 4.460 4.640 0.001 0.000 0.215 155 D C 0.281 176.572 176.300 -0.015 0.000 1.165 155 D CA 1.404 55.408 54.000 0.006 0.000 0.953 155 D CB -0.998 39.860 40.800 0.097 0.000 1.115 155 D HN 0.499 nan 8.370 nan 0.000 0.392 156 F N 1.383 121.304 119.950 -0.049 0.000 2.472 156 F HA 0.378 4.906 4.527 0.001 0.000 0.312 156 F C 0.816 176.602 175.800 -0.023 0.000 1.256 156 F CA -0.801 57.182 58.000 -0.028 0.000 1.275 156 F CB 0.234 39.175 39.000 -0.099 0.000 1.228 156 F HN -0.257 nan 8.300 nan 0.000 0.567 157 D N -0.471 120.071 120.400 0.236 0.000 2.294 157 D HA 0.271 4.912 4.640 0.001 0.000 0.250 157 D C 0.687 177.075 176.300 0.147 0.000 1.058 157 D CA -0.251 53.824 54.000 0.125 0.000 0.950 157 D CB 1.821 42.712 40.800 0.151 0.000 1.158 157 D HN 0.585 nan 8.370 nan 0.000 0.453 158 S N 0.921 116.683 115.700 0.102 0.000 2.359 158 S HA -0.230 4.240 4.470 0.001 0.000 0.223 158 S C 1.786 176.490 174.600 0.173 0.000 1.039 158 S CA 0.811 59.076 58.200 0.108 0.000 1.042 158 S CB -0.311 62.996 63.200 0.178 0.000 0.915 158 S HN 0.568 nan 8.310 nan 0.000 0.439 159 Q N 1.066 121.001 119.800 0.224 0.000 2.096 159 Q HA -0.112 4.228 4.340 0.001 0.000 0.208 159 Q C 1.239 177.339 176.000 0.166 0.000 0.993 159 Q CA 0.917 56.841 55.803 0.202 0.000 0.862 159 Q CB -0.862 27.978 28.738 0.171 0.000 0.915 159 Q HN 0.750 nan 8.270 nan 0.000 0.416 160 I N 0.786 121.471 120.570 0.192 0.000 2.618 160 I HA 0.073 4.244 4.170 0.001 0.000 0.284 160 I C -0.209 175.990 176.117 0.135 0.000 1.146 160 I CA -0.342 61.051 61.300 0.155 0.000 1.425 160 I CB 0.259 38.353 38.000 0.156 0.000 1.383 160 I HN -0.142 nan 8.210 nan 0.000 0.562 161 N N 5.731 124.479 118.700 0.081 0.000 2.458 161 N HA 0.232 4.972 4.740 0.001 0.000 0.270 161 N C -0.432 175.094 175.510 0.026 0.000 1.102 161 N CA -0.410 52.676 53.050 0.059 0.000 0.967 161 N CB 1.938 40.450 38.487 0.042 0.000 1.078 161 N HN 0.477 nan 8.380 nan 0.000 0.471 162 V N 4.682 124.610 119.914 0.024 0.000 2.521 162 V HA 0.093 4.213 4.120 0.001 0.000 0.286 162 V C -1.537 174.550 176.094 -0.012 0.000 1.034 162 V CA -1.077 61.227 62.300 0.007 0.000 1.045 162 V CB 0.312 32.160 31.823 0.042 0.000 0.974 162 V HN 0.566 nan 8.190 nan 0.000 0.480 163 P HA 0.049 nan 4.420 nan 0.000 0.269 163 P C -0.639 176.582 177.300 -0.131 0.000 1.200 163 P CA 0.295 63.330 63.100 -0.108 0.000 0.779 163 P CB 0.348 31.933 31.700 -0.192 0.000 0.841 164 K N 0.079 120.407 120.400 -0.120 0.000 2.259 164 K HA 0.508 4.828 4.320 0.001 0.000 0.249 164 K C -0.126 176.392 176.600 -0.136 0.000 0.942 164 K CA -0.769 55.453 56.287 -0.108 0.000 0.816 164 K CB 1.735 34.196 32.500 -0.065 0.000 1.155 164 K HN 0.280 nan 8.250 nan 0.000 0.428 165 T N 1.833 116.307 114.554 -0.133 0.000 2.889 165 T HA 0.260 4.611 4.350 0.001 0.000 0.291 165 T C 0.840 175.480 174.700 -0.101 0.000 0.995 165 T CA -0.588 61.425 62.100 -0.146 0.000 1.092 165 T CB 0.501 69.273 68.868 -0.161 0.000 0.954 165 T HN 0.682 nan 8.240 nan 0.000 0.506 166 M N 2.494 122.028 119.600 -0.110 0.000 2.260 166 M HA 0.356 4.836 4.480 0.001 0.000 0.295 166 M C 0.302 176.548 176.300 -0.090 0.000 1.042 166 M CA -0.068 55.183 55.300 -0.082 0.000 1.116 166 M CB -0.426 32.128 32.600 -0.076 0.000 1.796 166 M HN 0.626 nan 8.290 nan 0.000 0.617 167 E N 2.658 122.779 120.200 -0.132 0.000 2.312 167 E HA 0.508 4.858 4.350 0.001 0.000 0.259 167 E C -0.556 175.940 176.600 -0.174 0.000 1.122 167 E CA -0.590 55.721 56.400 -0.148 0.000 0.922 167 E CB 0.794 30.385 29.700 -0.181 0.000 1.109 167 E HN 0.288 nan 8.360 nan 0.000 0.442 168 S N -0.594 115.013 115.700 -0.156 0.000 2.554 168 S HA 0.553 5.024 4.470 0.001 0.000 0.278 168 S C 0.995 175.428 174.600 -0.279 0.000 1.242 168 S CA -0.144 57.966 58.200 -0.149 0.000 1.051 168 S CB 1.102 64.272 63.200 -0.050 0.000 0.986 168 S HN 1.064 nan 8.310 nan 0.000 0.502 169 G N 1.921 110.450 108.800 -0.452 0.000 2.299 169 G HA2 -0.232 3.728 3.960 0.001 0.000 0.237 169 G HA3 -0.232 3.728 3.960 0.001 0.000 0.237 169 G C 0.164 174.458 174.900 -1.010 0.000 1.027 169 G CA 0.141 44.923 45.100 -0.531 0.000 0.619 169 G HN 1.078 nan 8.290 nan 0.000 0.513 170 T N 1.572 115.549 114.554 -0.962 0.000 2.767 170 T HA 0.667 5.018 4.350 0.001 0.000 0.284 170 T C -0.604 173.475 174.700 -1.035 0.000 0.973 170 T CA -0.021 61.591 62.100 -0.813 0.000 0.996 170 T CB 1.128 69.739 68.868 -0.428 0.000 0.927 170 T HN 0.318 nan 8.240 nan 0.000 0.456 171 F N 1.946 121.589 119.950 -0.512 0.000 2.576 171 F HA 0.725 5.252 4.527 0.000 0.000 0.313 171 F C -0.146 175.194 175.800 -0.767 0.000 1.078 171 F CA -1.321 56.280 58.000 -0.664 0.000 0.921 171 F CB 1.653 40.146 39.000 -0.846 0.000 1.232 171 F HN 0.297 nan 8.300 nan 0.000 0.459 172 I N 1.008 121.377 120.570 -0.334 0.000 2.686 172 I HA 0.420 4.591 4.170 0.001 0.000 0.295 172 I C -0.475 175.557 176.117 -0.143 0.000 1.114 172 I CA -0.816 60.319 61.300 -0.275 0.000 1.038 172 I CB 2.821 40.660 38.000 -0.268 0.000 1.238 172 I HN 0.692 nan 8.210 nan 0.000 0.420 173 T N -0.393 114.140 114.554 -0.036 0.000 2.927 173 T HA 0.415 4.765 4.350 0.001 0.000 0.281 173 T C -0.284 174.457 174.700 0.067 0.000 0.998 173 T CA -0.855 61.276 62.100 0.053 0.000 1.019 173 T CB 1.543 70.500 68.868 0.149 0.000 1.061 173 T HN 0.406 nan 8.240 nan 0.000 0.518 174 D N 0.901 121.342 120.400 0.069 0.000 2.377 174 D HA 0.138 4.778 4.640 0.001 0.000 0.245 174 D C 0.367 176.728 176.300 0.102 0.000 1.196 174 D CA -0.462 53.581 54.000 0.072 0.000 0.962 174 D CB 0.768 41.601 40.800 0.054 0.000 1.127 174 D HN 0.742 nan 8.370 nan 0.000 0.471 175 K N 0.098 120.566 120.400 0.113 0.000 2.110 175 K HA 0.205 4.526 4.320 0.001 0.000 0.260 175 K C -0.366 176.267 176.600 0.056 0.000 1.126 175 K CA -0.474 55.898 56.287 0.143 0.000 1.005 175 K CB -0.101 32.543 32.500 0.239 0.000 1.336 175 K HN 0.176 nan 8.250 nan 0.000 0.369 176 C N 3.307 122.634 119.300 0.045 0.000 2.652 176 C HA 0.291 4.751 4.460 0.001 0.000 0.412 176 C C 0.141 175.100 174.990 -0.051 0.000 1.294 176 C CA -0.359 58.658 59.018 -0.001 0.000 2.127 176 C CB 0.117 27.865 27.740 0.014 0.000 2.691 176 C HN 0.701 nan 8.230 nan 0.000 0.615 177 V N 6.330 126.200 119.914 -0.073 0.000 2.604 177 V HA 0.629 4.750 4.120 0.001 0.000 0.305 177 V C -0.117 175.927 176.094 -0.084 0.000 1.043 177 V CA -0.445 61.794 62.300 -0.102 0.000 0.888 177 V CB 1.478 33.241 31.823 -0.100 0.000 0.995 177 V HN 0.835 nan 8.190 nan 0.000 0.429 178 L N 1.415 122.588 121.223 -0.083 0.000 2.230 178 L HA 1.055 5.396 4.340 0.001 0.000 0.255 178 L C -1.044 175.794 176.870 -0.053 0.000 1.039 178 L CA -0.557 54.245 54.840 -0.062 0.000 0.846 178 L CB 1.989 44.017 42.059 -0.051 0.000 1.419 178 L HN 0.559 nan 8.230 nan 0.000 0.435 179 D N -0.004 120.373 120.400 -0.039 0.000 2.861 179 D HA 0.488 5.128 4.640 0.001 0.000 0.216 179 D C -1.405 174.882 176.300 -0.021 0.000 1.323 179 D CA -0.191 53.791 54.000 -0.029 0.000 0.917 179 D CB 1.245 42.032 40.800 -0.022 0.000 1.582 179 D HN 0.725 nan 8.370 nan 0.000 0.576 180 M N 2.932 122.521 119.600 -0.019 0.000 2.314 180 M HA 0.284 4.764 4.480 0.001 0.000 0.342 180 M C 1.270 177.564 176.300 -0.010 0.000 1.171 180 M CA -0.682 54.609 55.300 -0.015 0.000 1.098 180 M CB 1.593 34.184 32.600 -0.015 0.000 1.559 180 M HN 0.279 nan 8.290 nan 0.000 0.459 181 K N 1.058 121.454 120.400 -0.008 0.000 2.362 181 K HA 0.044 4.364 4.320 0.001 0.000 0.200 181 K C 1.424 178.022 176.600 -0.003 0.000 1.046 181 K CA 1.158 57.443 56.287 -0.004 0.000 0.952 181 K CB -0.686 31.812 32.500 -0.003 0.000 0.753 181 K HN 0.667 nan 8.250 nan 0.000 0.466 182 A N 1.235 124.052 122.820 -0.004 0.000 2.021 182 A HA -0.007 4.314 4.320 0.001 0.000 0.206 182 A C 0.896 178.479 177.584 -0.002 0.000 1.210 182 A CA 1.682 53.717 52.037 -0.003 0.000 0.733 182 A CB -0.325 18.672 19.000 -0.004 0.000 0.839 182 A HN 0.436 nan 8.150 nan 0.000 0.495 183 M N -0.486 119.113 119.600 -0.002 0.000 2.277 183 M HA 0.373 4.853 4.480 0.001 0.000 0.282 183 M C -1.157 175.142 176.300 -0.001 0.000 1.074 183 M CA -0.072 55.228 55.300 -0.000 0.000 0.954 183 M CB 1.339 33.939 32.600 0.001 0.000 1.672 183 M HN 0.768 nan 8.290 nan 0.000 0.471 184 D N 1.606 122.006 120.400 0.000 0.000 2.764 184 D HA -0.191 4.450 4.640 0.001 0.000 0.223 184 D C -0.636 175.661 176.300 -0.005 0.000 1.207 184 D CA 1.263 55.263 54.000 -0.000 0.000 0.614 184 D CB -1.509 39.293 40.800 0.003 0.000 1.007 184 D HN 0.530 nan 8.370 nan 0.000 0.407 185 S N -0.575 115.119 115.700 -0.009 0.000 2.710 185 S HA -0.035 4.436 4.470 0.001 0.000 0.224 185 S C 0.491 175.076 174.600 -0.025 0.000 0.948 185 S CA -0.544 57.647 58.200 -0.014 0.000 0.949 185 S CB 0.080 63.272 63.200 -0.013 0.000 0.778 185 S HN 0.341 nan 8.310 nan 0.000 0.498 186 K N 2.680 123.064 120.400 -0.026 0.000 2.436 186 K HA 0.158 4.479 4.320 0.001 0.000 0.282 186 K C 0.123 176.684 176.600 -0.065 0.000 1.044 186 K CA 0.155 56.417 56.287 -0.041 0.000 1.028 186 K CB 0.339 32.820 32.500 -0.032 0.000 0.919 186 K HN 0.208 nan 8.250 nan 0.000 0.474 187 S N 3.148 118.793 115.700 -0.091 0.000 2.536 187 S HA 0.338 4.809 4.470 0.001 0.000 0.287 187 S C -0.452 174.019 174.600 -0.214 0.000 1.101 187 S CA -0.932 57.187 58.200 -0.134 0.000 0.950 187 S CB 1.310 64.456 63.200 -0.090 0.000 1.056 187 S HN 0.601 nan 8.310 nan 0.000 0.481 188 N N 1.046 119.511 118.700 -0.393 0.000 2.443 188 N HA 0.731 5.472 4.740 0.001 0.000 0.294 188 N C -0.057 175.177 175.510 -0.461 0.000 1.289 188 N CA -0.334 52.373 53.050 -0.572 0.000 0.966 188 N CB 1.087 38.888 38.487 -1.143 0.000 1.122 188 N HN 1.013 nan 8.380 nan 0.000 0.569 189 G N -1.280 107.294 108.800 -0.377 0.000 2.282 189 G HA2 0.418 4.379 3.960 0.001 0.000 0.274 189 G HA3 0.418 4.379 3.960 0.001 0.000 0.274 189 G C -1.604 173.410 174.900 0.190 0.000 1.718 189 G CA -0.227 44.892 45.100 0.032 0.000 0.927 189 G HN 0.696 nan 8.290 nan 0.000 0.733 190 A N 0.434 123.448 122.820 0.323 0.000 2.468 190 A HA 1.024 5.345 4.320 0.001 0.000 0.270 190 A C -0.674 177.144 177.584 0.391 0.000 1.217 190 A CA -0.880 51.357 52.037 0.334 0.000 0.908 190 A CB 1.317 20.539 19.000 0.371 0.000 1.423 190 A HN 1.448 nan 8.150 nan 0.000 0.459 191 I N -1.896 118.910 120.570 0.394 0.000 2.842 191 I HA 0.631 4.801 4.170 0.001 0.000 0.297 191 I C -0.249 176.090 176.117 0.370 0.000 1.380 191 I CA 0.156 61.710 61.300 0.424 0.000 1.018 191 I CB 2.339 40.580 38.000 0.401 0.000 1.311 191 I HN 1.002 nan 8.210 nan 0.000 0.439 192 A N 3.640 126.713 122.820 0.423 0.000 2.606 192 A HA 0.969 5.290 4.320 0.001 0.000 0.293 192 A C -2.152 175.658 177.584 0.376 0.000 1.082 192 A CA -0.568 51.571 52.037 0.169 0.000 0.685 192 A CB 1.394 20.444 19.000 0.083 0.000 1.284 192 A HN 0.923 nan 8.150 nan 0.000 0.408 193 W N -0.546 120.862 121.300 0.180 0.000 2.923 193 W HA 0.836 5.496 4.660 0.000 0.000 0.373 193 W C -0.665 175.904 176.519 0.083 0.000 1.205 193 W CA -0.338 57.098 57.345 0.152 0.000 1.180 193 W CB 0.836 30.403 29.460 0.177 0.000 1.477 193 W HN 1.314 nan 8.180 nan 0.000 0.581 194 S N 0.102 116.006 115.700 0.341 0.000 2.552 194 S HA 0.293 4.763 4.470 0.001 0.000 0.272 194 S C -0.888 173.821 174.600 0.180 0.000 1.150 194 S CA -0.587 57.680 58.200 0.112 0.000 0.849 194 S CB 0.795 63.976 63.200 -0.032 0.000 1.113 194 S HN 0.798 nan 8.310 nan 0.000 0.458 195 N N 2.686 121.449 118.700 0.106 0.000 2.453 195 N HA 0.079 4.820 4.740 0.001 0.000 0.270 195 N C -0.287 175.252 175.510 0.049 0.000 1.195 195 N CA -0.402 52.711 53.050 0.104 0.000 0.902 195 N CB 0.477 39.042 38.487 0.130 0.000 1.186 195 N HN 0.634 nan 8.380 nan 0.000 0.510 196 Q N 1.078 120.900 119.800 0.037 0.000 2.325 196 Q HA 0.193 4.534 4.340 0.001 0.000 0.262 196 Q C 0.107 176.197 176.000 0.149 0.000 0.968 196 Q CA -0.257 55.559 55.803 0.022 0.000 0.877 196 Q CB 1.240 29.928 28.738 -0.083 0.000 1.253 196 Q HN 0.176 nan 8.270 nan 0.000 0.448 197 T N 2.264 116.918 114.554 0.167 0.000 2.034 197 T HA -0.324 4.026 4.350 0.001 0.000 0.116 197 T C 0.141 174.975 174.700 0.223 0.000 1.803 197 T CA 1.925 64.177 62.100 0.253 0.000 0.811 197 T CB -0.888 68.288 68.868 0.512 0.000 0.788 197 T HN 0.642 nan 8.240 nan 0.000 0.415 198 S N 0.304 116.196 115.700 0.320 0.000 2.486 198 S HA 0.460 4.931 4.470 0.001 0.000 0.184 198 S C -1.822 172.735 174.600 -0.071 0.000 0.774 198 S CA -0.594 57.669 58.200 0.105 0.000 0.995 198 S CB 0.031 63.220 63.200 -0.018 0.000 1.427 198 S HN 0.375 nan 8.310 nan 0.000 0.398 199 F N 3.204 123.161 119.950 0.012 0.000 2.430 199 F HA 0.333 4.861 4.527 0.001 0.000 0.362 199 F C 1.276 177.086 175.800 0.017 0.000 1.103 199 F CA -0.627 57.376 58.000 0.005 0.000 1.045 199 F CB 1.192 40.186 39.000 -0.011 0.000 1.276 199 F HN 0.447 nan 8.300 nan 0.000 0.444 200 T N -1.585 113.003 114.554 0.056 0.000 2.672 200 T HA -0.231 4.119 4.350 0.001 0.000 0.367 200 T C 1.257 176.009 174.700 0.088 0.000 1.064 200 T CA -0.292 61.835 62.100 0.045 0.000 1.113 200 T CB -0.011 68.855 68.868 -0.004 0.000 1.036 200 T HN 0.746 nan 8.240 nan 0.000 0.538 201 c N 1.770 120.403 118.600 0.053 0.000 2.539 201 c HA 0.080 4.650 4.570 0.001 0.000 0.271 201 c C 2.302 176.420 174.090 0.046 0.000 1.412 201 c CA 0.075 56.441 56.329 0.061 0.000 1.729 201 c CB -1.858 40.633 42.510 -0.031 0.000 1.739 201 c HN 0.901 nan 8.230 nan 0.000 0.570 202 Q N -0.915 118.903 119.800 0.031 0.000 2.280 202 Q HA 0.085 4.425 4.340 0.001 0.000 0.228 202 Q C 1.462 177.497 176.000 0.059 0.000 0.857 202 Q CA 0.164 55.982 55.803 0.024 0.000 0.939 202 Q CB -0.154 28.566 28.738 -0.031 0.000 1.114 202 Q HN 0.427 nan 8.270 nan 0.000 0.514 203 D N 0.707 121.156 120.400 0.083 0.000 2.310 203 D HA -0.073 4.567 4.640 0.001 0.000 0.212 203 D C 1.172 177.513 176.300 0.068 0.000 0.965 203 D CA 1.162 55.224 54.000 0.103 0.000 0.879 203 D CB 0.466 41.382 40.800 0.193 0.000 0.921 203 D HN 0.443 nan 8.370 nan 0.000 0.510 204 I N -4.724 115.886 120.570 0.068 0.000 4.607 204 I HA 0.136 4.307 4.170 0.001 0.000 0.324 204 I C 1.624 177.687 176.117 -0.091 0.000 1.279 204 I CA -0.159 61.124 61.300 -0.028 0.000 1.286 204 I CB -0.354 37.607 38.000 -0.066 0.000 1.265 204 I HN -0.285 nan 8.210 nan 0.000 0.446 205 F N 2.981 122.876 119.950 -0.092 0.000 2.293 205 F HA 0.034 4.562 4.527 0.001 0.000 0.297 205 F C 2.235 177.943 175.800 -0.154 0.000 1.089 205 F CA 1.499 59.411 58.000 -0.145 0.000 1.377 205 F CB -0.148 38.712 39.000 -0.234 0.000 1.051 205 F HN 0.005 nan 8.300 nan 0.000 0.511 206 K N -0.193 120.237 120.400 0.050 0.000 2.797 206 K HA -0.387 3.934 4.320 0.001 0.000 0.197 206 K C 0.563 177.144 176.600 -0.032 0.000 0.781 206 K CA 2.477 58.758 56.287 -0.009 0.000 0.996 206 K CB -1.749 30.743 32.500 -0.014 0.000 1.400 206 K HN 0.161 nan 8.250 nan 0.000 0.601 207 E N 2.877 123.056 120.200 -0.034 0.000 3.259 207 E HA 0.024 4.374 4.350 0.001 0.000 0.307 207 E C 0.102 176.680 176.600 -0.038 0.000 1.375 207 E CA 0.964 57.344 56.400 -0.032 0.000 1.472 207 E CB -0.315 29.366 29.700 -0.031 0.000 1.174 207 E HN 0.584 nan 8.360 nan 0.000 0.473 208 T N -2.871 111.641 114.554 -0.071 0.000 2.611 208 T HA 0.500 4.850 4.350 0.001 0.000 0.269 208 T C 0.003 174.635 174.700 -0.112 0.000 1.032 208 T CA -0.816 61.202 62.100 -0.136 0.000 1.178 208 T CB 1.135 69.779 68.868 -0.374 0.000 1.651 208 T HN 0.090 nan 8.240 nan 0.000 0.456 209 N N -0.418 118.178 118.700 -0.173 0.000 3.643 209 N HA 0.716 5.457 4.740 0.001 0.000 0.336 209 N C -0.633 174.794 175.510 -0.137 0.000 1.559 209 N CA -0.121 52.870 53.050 -0.099 0.000 0.644 209 N CB -0.067 38.413 38.487 -0.011 0.000 2.909 209 N HN 1.041 nan 8.380 nan 0.000 0.592 210 A N -0.108 122.659 122.820 -0.088 0.000 2.613 210 A HA 0.375 4.695 4.320 0.001 0.000 0.230 210 A C -0.140 177.335 177.584 -0.181 0.000 1.051 210 A CA 0.850 52.825 52.037 -0.103 0.000 0.754 210 A CB -0.513 18.449 19.000 -0.063 0.000 0.979 210 A HN 0.455 nan 8.150 nan 0.000 0.510 211 T N 0.000 114.451 114.554 -0.172 0.000 3.816 211 T HA 0.000 4.351 4.350 0.001 0.000 0.228 211 T CA 0.000 61.970 62.100 -0.217 0.000 1.349 211 T CB 0.000 68.759 68.868 -0.182 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658