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_C 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 0.085 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 0.079 nan 4.420 nan 0.000 0.212 3 P C 0.212 177.627 177.300 0.191 0.000 1.180 3 P CA 0.720 63.891 63.100 0.119 0.000 0.902 3 P CB 0.471 32.225 31.700 0.090 0.000 0.778 4 V N -0.590 119.435 119.914 0.185 0.000 2.667 4 V HA 0.444 4.560 4.120 -0.006 0.000 0.308 4 V C -0.397 175.780 176.094 0.139 0.000 1.048 4 V CA -0.511 61.936 62.300 0.245 0.000 0.928 4 V CB 1.811 33.783 31.823 0.249 0.000 1.004 4 V HN -0.043 nan 8.190 nan 0.000 0.444 5 E N 2.026 122.276 120.200 0.082 0.000 2.283 5 E HA 0.366 4.712 4.350 -0.006 0.000 0.258 5 E C -1.014 175.607 176.600 0.035 0.000 0.893 5 E CA -0.289 56.139 56.400 0.047 0.000 0.798 5 E CB 1.424 31.135 29.700 0.019 0.000 1.242 5 E HN 0.635 nan 8.360 nan 0.000 0.414 6 Q N 2.615 122.455 119.800 0.066 0.000 2.257 6 Q HA 0.494 4.831 4.340 -0.006 0.000 0.255 6 Q C -0.924 175.121 176.000 0.074 0.000 0.920 6 Q CA -0.687 55.167 55.803 0.085 0.000 0.927 6 Q CB 1.465 30.261 28.738 0.096 0.000 1.229 6 Q HN 0.336 nan 8.270 nan 0.000 0.433 7 N N 2.707 121.459 118.700 0.087 0.000 2.369 7 N HA 0.404 5.140 4.740 -0.006 0.000 0.287 7 N C -2.758 172.789 175.510 0.062 0.000 1.067 7 N CA -1.414 51.673 53.050 0.061 0.000 0.888 7 N CB 2.189 40.702 38.487 0.044 0.000 1.616 7 N HN 0.209 nan 8.380 nan 0.000 0.482 8 P HA 0.314 nan 4.420 nan 0.000 0.279 8 P C -2.218 175.101 177.300 0.031 0.000 1.282 8 P CA -0.877 62.240 63.100 0.028 0.000 0.788 8 P CB 0.727 32.436 31.700 0.014 0.000 1.139 9 P HA 0.119 nan 4.420 nan 0.000 0.227 9 P C 0.030 177.338 177.300 0.014 0.000 1.161 9 P CA 1.085 64.198 63.100 0.022 0.000 0.788 9 P CB 0.305 32.019 31.700 0.023 0.000 0.822 10 A N -0.296 122.532 122.820 0.013 0.000 2.590 10 A HA 0.624 4.941 4.320 -0.006 0.000 0.296 10 A C -1.523 176.064 177.584 0.005 0.000 1.050 10 A CA -0.682 51.361 52.037 0.011 0.000 0.697 10 A CB 0.376 19.384 19.000 0.013 0.000 1.277 10 A HN 0.117 nan 8.150 nan 0.000 0.411 11 L N -1.019 120.203 121.223 -0.002 0.000 2.415 11 L HA 0.992 5.328 4.340 -0.006 0.000 0.256 11 L C -0.425 176.431 176.870 -0.023 0.000 1.010 11 L CA -0.623 54.209 54.840 -0.013 0.000 0.826 11 L CB 1.889 43.933 42.059 -0.025 0.000 1.405 11 L HN 0.599 nan 8.230 nan 0.000 0.410 12 S N 0.936 116.618 115.700 -0.030 0.000 2.681 12 S HA 0.931 5.397 4.470 -0.006 0.000 0.299 12 S C -0.629 173.929 174.600 -0.069 0.000 1.113 12 S CA -0.506 57.656 58.200 -0.063 0.000 1.013 12 S CB 1.141 64.301 63.200 -0.065 0.000 1.076 12 S HN 0.625 nan 8.310 nan 0.000 0.534 13 L N 0.878 122.017 121.223 -0.141 0.000 2.940 13 L HA 0.487 4.824 4.340 -0.006 0.000 0.270 13 L C -1.801 174.935 176.870 -0.224 0.000 1.030 13 L CA -0.752 54.040 54.840 -0.081 0.000 0.928 13 L CB 1.522 43.555 42.059 -0.042 0.000 1.506 13 L HN 0.697 nan 8.230 nan 0.000 0.405 14 Y N -0.729 119.566 120.300 -0.009 0.000 2.686 14 Y HA 0.413 4.960 4.550 -0.006 0.000 0.330 14 Y C 0.084 175.979 175.900 -0.008 0.000 1.082 14 Y CA -0.932 57.165 58.100 -0.005 0.000 1.158 14 Y CB 1.006 39.464 38.460 -0.003 0.000 1.333 14 Y HN 0.353 nan 8.280 nan 0.000 0.519 15 E N 0.110 120.416 120.200 0.177 0.000 2.438 15 E HA 0.082 4.428 4.350 -0.006 0.000 0.261 15 E C 1.127 177.774 176.600 0.077 0.000 1.103 15 E CA 1.171 57.626 56.400 0.091 0.000 0.959 15 E CB 0.182 29.926 29.700 0.074 0.000 0.958 15 E HN 0.893 nan 8.360 nan 0.000 0.447 16 G N 1.087 109.914 108.800 0.045 0.000 2.530 16 G HA2 -0.398 3.559 3.960 -0.006 0.000 0.247 16 G HA3 -0.398 3.559 3.960 -0.006 0.000 0.247 16 G C 0.600 175.518 174.900 0.029 0.000 1.067 16 G CA 0.782 45.901 45.100 0.033 0.000 0.650 16 G HN 0.903 nan 8.290 nan 0.000 0.531 17 A N 0.551 123.397 122.820 0.043 0.000 2.407 17 A HA 0.541 4.857 4.320 -0.006 0.000 0.248 17 A C 0.232 177.814 177.584 -0.003 0.000 1.082 17 A CA 0.600 52.658 52.037 0.035 0.000 0.785 17 A CB 0.312 19.355 19.000 0.072 0.000 1.020 17 A HN 0.364 nan 8.150 nan 0.000 0.489 18 D N -0.114 120.275 120.400 -0.017 0.000 2.385 18 D HA 0.735 5.371 4.640 -0.006 0.000 0.254 18 D C -0.226 175.971 176.300 -0.172 0.000 1.053 18 D CA -0.027 53.916 54.000 -0.095 0.000 0.992 18 D CB 1.682 42.482 40.800 -0.001 0.000 1.145 18 D HN 0.490 nan 8.370 nan 0.000 0.523 19 S N -1.691 113.760 115.700 -0.416 0.000 2.611 19 S HA 0.629 5.096 4.470 -0.006 0.000 0.270 19 S C -1.170 173.071 174.600 -0.598 0.000 1.131 19 S CA -0.657 57.321 58.200 -0.370 0.000 0.826 19 S CB 1.249 64.332 63.200 -0.195 0.000 1.095 19 S HN 0.548 nan 8.310 nan 0.000 0.461 20 G N 0.760 109.395 108.800 -0.275 0.000 2.569 20 G HA2 0.734 4.690 3.960 -0.006 0.000 0.300 20 G HA3 0.734 4.690 3.960 -0.006 0.000 0.300 20 G C -2.137 172.706 174.900 -0.095 0.000 1.269 20 G CA -0.581 44.437 45.100 -0.137 0.000 0.959 20 G HN 0.617 nan 8.290 nan 0.000 0.478 21 L N 0.740 121.907 121.223 -0.095 0.000 2.404 21 L HA 0.497 4.833 4.340 -0.006 0.000 0.272 21 L C 0.448 177.385 176.870 0.111 0.000 0.980 21 L CA -0.457 54.375 54.840 -0.014 0.000 0.836 21 L CB 1.941 43.970 42.059 -0.050 0.000 1.238 21 L HN 0.457 nan 8.230 nan 0.000 0.408 22 R N 1.217 121.801 120.500 0.140 0.000 2.459 22 R HA 0.612 4.948 4.340 -0.006 0.000 0.281 22 R C -0.966 175.455 176.300 0.202 0.000 1.050 22 R CA -0.426 55.776 56.100 0.170 0.000 1.055 22 R CB 1.372 31.728 30.300 0.093 0.000 1.045 22 R HN 0.548 nan 8.270 nan 0.000 0.495 23 c N 3.152 121.840 118.600 0.148 0.000 2.789 23 c HA 0.312 4.879 4.570 -0.006 0.000 0.324 23 c C -1.240 172.573 174.090 -0.462 0.000 1.042 23 c CA -0.948 55.346 56.329 -0.058 0.000 1.396 23 c CB -0.018 42.504 42.510 0.020 0.000 1.870 23 c HN 0.749 nan 8.230 nan 0.000 0.470 24 N N 3.645 122.127 118.700 -0.364 0.000 2.438 24 N HA 0.693 5.429 4.740 -0.006 0.000 0.282 24 N C -0.710 174.551 175.510 -0.415 0.000 1.037 24 N CA -0.022 52.788 53.050 -0.399 0.000 0.942 24 N CB 0.715 39.129 38.487 -0.122 0.000 1.136 24 N HN 0.483 nan 8.380 nan 0.000 0.481 25 F N -0.946 119.074 119.950 0.117 0.000 2.509 25 F HA 0.379 4.902 4.527 -0.006 0.000 0.334 25 F C 1.807 177.650 175.800 0.071 0.000 1.060 25 F CA -0.922 57.128 58.000 0.083 0.000 0.997 25 F CB 1.143 40.195 39.000 0.087 0.000 1.271 25 F HN 0.448 nan 8.300 nan 0.000 0.488 26 S N -1.477 114.381 115.700 0.264 0.000 2.441 26 S HA 0.077 4.544 4.470 -0.006 0.000 0.224 26 S C 0.657 175.337 174.600 0.133 0.000 1.043 26 S CA 0.851 59.142 58.200 0.152 0.000 0.948 26 S CB 0.046 63.313 63.200 0.110 0.000 0.810 26 S HN 0.741 nan 8.310 nan 0.000 0.504 27 T N 0.661 115.299 114.554 0.140 0.000 2.678 27 T HA 0.506 4.852 4.350 -0.006 0.000 0.260 27 T C -1.094 173.669 174.700 0.104 0.000 0.932 27 T CA -0.374 61.784 62.100 0.096 0.000 1.043 27 T CB 1.350 70.252 68.868 0.056 0.000 1.413 27 T HN 0.228 nan 8.240 nan 0.000 0.568 28 T N 3.207 117.797 114.554 0.060 0.000 2.749 28 T HA 0.493 4.839 4.350 -0.006 0.000 0.295 28 T C 0.019 174.725 174.700 0.011 0.000 0.936 28 T CA -0.486 61.642 62.100 0.047 0.000 1.060 28 T CB 0.242 69.127 68.868 0.027 0.000 0.904 28 T HN 0.368 nan 8.240 nan 0.000 0.500 38 S N 0.746 116.380 115.700 -0.110 0.000 2.549 38 S HA 0.695 5.162 4.470 -0.006 0.000 0.280 38 S C -0.863 173.409 174.600 -0.547 0.000 1.109 38 S CA -0.717 57.296 58.200 -0.313 0.000 0.905 38 S CB 2.542 65.626 63.200 -0.194 0.000 1.081 38 S HN 0.027 nan 8.310 nan 0.000 0.477 39 V N 1.272 120.645 119.914 -0.901 0.000 3.093 39 V HA 0.755 4.871 4.120 -0.006 0.000 0.320 39 V C -1.032 174.755 176.094 -0.512 0.000 1.093 39 V CA -0.542 61.287 62.300 -0.785 0.000 1.016 39 V CB 1.995 33.216 31.823 -1.003 0.000 1.096 39 V HN 1.088 nan 8.190 nan 0.000 0.452 40 Q N 2.177 121.708 119.800 -0.449 0.000 2.313 40 Q HA 0.331 4.667 4.340 -0.006 0.000 0.255 40 Q C -2.307 173.385 176.000 -0.514 0.000 0.944 40 Q CA -0.407 55.187 55.803 -0.349 0.000 0.881 40 Q CB 1.741 30.308 28.738 -0.286 0.000 1.375 40 Q HN 0.761 nan 8.270 nan 0.000 0.422 41 W N 3.999 125.119 121.300 -0.300 0.000 2.433 41 W HA 0.586 5.242 4.660 -0.006 0.000 0.315 41 W C -0.621 175.729 176.519 -0.282 0.000 1.087 41 W CA -0.161 57.106 57.345 -0.130 0.000 1.205 41 W CB 0.868 30.410 29.460 0.136 0.000 1.288 41 W HN 0.522 nan 8.180 nan 0.000 0.504 42 F N 0.945 121.161 119.950 0.443 0.000 2.631 42 F HA 0.549 5.073 4.527 -0.006 0.000 0.350 42 F C -0.129 175.828 175.800 0.263 0.000 1.080 42 F CA -1.172 57.018 58.000 0.317 0.000 1.026 42 F CB 1.784 40.973 39.000 0.315 0.000 1.347 42 F HN 0.219 nan 8.300 nan 0.000 0.501 43 Q N 0.821 120.802 119.800 0.301 0.000 2.331 43 Q HA 0.279 4.615 4.340 -0.006 0.000 0.249 43 Q C -1.661 174.297 176.000 -0.071 0.000 0.913 43 Q CA -0.920 54.778 55.803 -0.175 0.000 0.874 43 Q CB 1.634 29.891 28.738 -0.801 0.000 1.384 43 Q HN 0.604 nan 8.270 nan 0.000 0.427 44 Q N 3.340 123.149 119.800 0.014 0.000 2.314 44 Q HA 0.216 4.552 4.340 -0.006 0.000 0.257 44 Q C -0.230 175.702 176.000 -0.114 0.000 0.975 44 Q CA -0.408 55.407 55.803 0.021 0.000 0.933 44 Q CB 0.694 29.540 28.738 0.180 0.000 1.195 44 Q HN 0.794 nan 8.270 nan 0.000 0.426 45 N N 2.812 121.438 118.700 -0.123 0.000 2.294 45 N HA -0.068 4.669 4.740 -0.006 0.000 0.275 45 N C 0.480 175.866 175.510 -0.207 0.000 1.291 45 N CA 0.340 53.266 53.050 -0.207 0.000 0.933 45 N CB -0.010 38.416 38.487 -0.101 0.000 1.096 45 N HN 0.592 nan 8.380 nan 0.000 0.525 46 H N -0.903 118.167 119.070 0.001 0.000 2.470 46 H HA 0.132 4.684 4.556 -0.006 0.000 0.289 46 H C 1.805 177.135 175.328 0.003 0.000 1.033 46 H CA 0.704 56.756 56.048 0.006 0.000 1.331 46 H CB 0.192 29.958 29.762 0.007 0.000 1.414 46 H HN 0.465 nan 8.280 nan 0.000 0.545 47 R N 0.001 120.561 120.500 0.099 0.000 2.081 47 R HA -0.066 4.271 4.340 -0.006 0.000 0.235 47 R C 1.218 177.531 176.300 0.021 0.000 1.131 47 R CA 1.146 57.276 56.100 0.051 0.000 0.960 47 R CB 0.162 30.481 30.300 0.032 0.000 0.856 47 R HN 0.480 nan 8.270 nan 0.000 0.436 48 G N 0.349 109.151 108.800 0.003 0.000 2.151 48 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.140 48 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.140 48 G C -0.213 174.663 174.900 -0.040 0.000 1.020 48 G CA -0.370 44.721 45.100 -0.016 0.000 0.688 48 G HN 0.247 nan 8.290 nan 0.000 0.500 49 R N 0.088 120.567 120.500 -0.035 0.000 2.460 49 R HA 0.680 5.016 4.340 -0.006 0.000 0.303 49 R C -0.641 175.633 176.300 -0.043 0.000 0.968 49 R CA -0.890 55.184 56.100 -0.045 0.000 0.889 49 R CB 0.731 31.016 30.300 -0.026 0.000 1.123 49 R HN 0.057 nan 8.270 nan 0.000 0.455 50 L N 5.294 126.474 121.223 -0.071 0.000 2.281 50 L HA 0.315 4.652 4.340 -0.006 0.000 0.285 50 L C -0.484 176.421 176.870 0.058 0.000 1.074 50 L CA 0.007 54.812 54.840 -0.060 0.000 0.817 50 L CB 1.117 43.021 42.059 -0.259 0.000 1.168 50 L HN 0.512 nan 8.230 nan 0.000 0.434 51 I N 3.912 124.574 120.570 0.153 0.000 2.382 51 I HA 0.218 4.384 4.170 -0.006 0.000 0.286 51 I C 0.141 176.429 176.117 0.285 0.000 1.002 51 I CA -0.470 60.932 61.300 0.170 0.000 1.135 51 I CB 1.753 39.792 38.000 0.065 0.000 1.288 51 I HN 0.690 nan 8.210 nan 0.000 0.448 52 T N 6.016 120.737 114.554 0.278 0.000 2.888 52 T HA 0.326 4.672 4.350 -0.006 0.000 0.301 52 T C 1.174 175.850 174.700 -0.040 0.000 1.001 52 T CA -0.228 61.926 62.100 0.091 0.000 1.147 52 T CB 0.780 69.674 68.868 0.043 0.000 0.931 52 T HN 0.527 nan 8.240 nan 0.000 0.541 53 L N 1.598 122.748 121.223 -0.122 0.000 2.349 53 L HA 0.471 4.807 4.340 -0.006 0.000 0.200 53 L C 0.176 176.684 176.870 -0.604 0.000 1.064 53 L CA 0.057 54.694 54.840 -0.338 0.000 0.821 53 L CB 0.186 42.098 42.059 -0.245 0.000 1.027 53 L HN 0.568 nan 8.230 nan 0.000 0.476 54 F N -1.585 118.396 119.950 0.051 0.000 2.591 54 F HA 0.384 4.908 4.527 -0.006 0.000 0.309 54 F C -1.017 174.814 175.800 0.051 0.000 1.098 54 F CA -0.902 57.139 58.000 0.068 0.000 0.937 54 F CB 2.289 41.349 39.000 0.098 0.000 1.250 54 F HN -0.250 nan 8.300 nan 0.000 0.447 55 Y N 4.518 124.916 120.300 0.163 0.000 2.338 55 Y HA 0.731 5.277 4.550 -0.006 0.000 0.328 55 Y C -1.861 174.062 175.900 0.038 0.000 0.965 55 Y CA -0.907 57.208 58.100 0.025 0.000 1.208 55 Y CB 0.927 39.380 38.460 -0.011 0.000 1.132 55 Y HN 0.482 nan 8.280 nan 0.000 0.469 56 L N 6.074 126.944 121.223 -0.587 0.000 2.334 56 L HA 0.916 5.253 4.340 -0.006 0.000 0.276 56 L C -0.097 176.400 176.870 -0.622 0.000 1.014 56 L CA -0.918 53.647 54.840 -0.459 0.000 0.815 56 L CB 1.786 43.726 42.059 -0.199 0.000 1.268 56 L HN 0.790 nan 8.230 nan 0.000 0.428 65 G N 0.732 109.508 108.800 -0.040 0.000 2.583 65 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.292 65 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.292 65 G C -0.041 174.834 174.900 -0.042 0.000 1.203 65 G CA 1.114 46.188 45.100 -0.044 0.000 0.987 65 G HN 1.803 nan 8.290 nan 0.000 0.554 66 T N -2.211 112.307 114.554 -0.060 0.000 2.883 66 T HA 0.737 5.083 4.350 -0.006 0.000 0.301 66 T C -0.745 173.875 174.700 -0.133 0.000 1.158 66 T CA -0.109 61.925 62.100 -0.110 0.000 1.007 66 T CB 2.528 71.332 68.868 -0.106 0.000 1.186 66 T HN 0.868 nan 8.240 nan 0.000 0.499 67 K N 0.540 120.789 120.400 -0.252 0.000 2.444 67 K HA 0.648 4.965 4.320 -0.006 0.000 0.252 67 K C -1.237 175.190 176.600 -0.289 0.000 0.993 67 K CA -0.890 55.260 56.287 -0.229 0.000 0.847 67 K CB 2.544 34.923 32.500 -0.201 0.000 1.340 67 K HN 0.826 nan 8.250 nan 0.000 0.446 68 E N 1.362 121.535 120.200 -0.045 0.000 2.308 68 E HA 0.252 4.598 4.350 -0.006 0.000 0.275 68 E C -1.759 174.989 176.600 0.247 0.000 0.890 68 E CA -0.628 55.815 56.400 0.072 0.000 0.754 68 E CB 1.471 31.187 29.700 0.026 0.000 1.207 68 E HN 0.415 nan 8.360 nan 0.000 0.426 69 N N 3.008 121.919 118.700 0.351 0.000 2.648 69 N HA 0.367 5.104 4.740 -0.006 0.000 0.261 69 N C -0.502 175.081 175.510 0.122 0.000 1.138 69 N CA 0.913 54.091 53.050 0.214 0.000 0.804 69 N CB 1.250 39.817 38.487 0.134 0.000 1.237 69 N HN 0.886 nan 8.380 nan 0.000 0.532 79 L N 0.992 122.278 121.223 0.105 0.000 2.341 79 L HA 0.613 4.949 4.340 -0.006 0.000 0.267 79 L C -0.799 176.215 176.870 0.240 0.000 1.009 79 L CA -0.728 54.211 54.840 0.165 0.000 0.819 79 L CB 2.328 44.502 42.059 0.192 0.000 1.323 79 L HN -0.119 nan 8.230 nan 0.000 0.425 80 K N 1.102 121.576 120.400 0.122 0.000 2.557 80 K HA 0.547 4.863 4.320 -0.006 0.000 0.257 80 K C -1.755 174.669 176.600 -0.294 0.000 0.933 80 K CA -0.299 55.926 56.287 -0.104 0.000 0.820 80 K CB 2.176 34.647 32.500 -0.048 0.000 1.330 80 K HN 0.529 nan 8.250 nan 0.000 0.432 81 S N 1.209 116.553 115.700 -0.594 0.000 2.627 81 S HA 0.762 5.228 4.470 -0.006 0.000 0.283 81 S C -1.362 173.034 174.600 -0.340 0.000 1.127 81 S CA -0.305 57.579 58.200 -0.528 0.000 0.863 81 S CB 1.773 64.515 63.200 -0.762 0.000 1.121 81 S HN 0.703 nan 8.310 nan 0.000 0.479 82 T N -0.021 114.429 114.554 -0.173 0.000 2.864 82 T HA 0.765 5.112 4.350 -0.006 0.000 0.299 82 T C -1.294 173.419 174.700 0.021 0.000 1.166 82 T CA -0.703 61.343 62.100 -0.090 0.000 1.007 82 T CB 1.379 70.196 68.868 -0.085 0.000 1.219 82 T HN 0.677 nan 8.240 nan 0.000 0.506 83 F N 0.731 120.558 119.950 -0.204 0.000 2.605 83 F HA 0.467 4.990 4.527 -0.006 0.000 0.320 83 F C 0.403 176.074 175.800 -0.215 0.000 1.159 83 F CA -0.707 57.171 58.000 -0.203 0.000 0.999 83 F CB 1.360 40.295 39.000 -0.109 0.000 1.258 83 F HN 0.991 nan 8.300 nan 0.000 0.464 84 E N 3.103 123.351 120.200 0.080 0.000 3.799 84 E HA -0.304 4.042 4.350 -0.006 0.000 0.320 84 E C -0.043 176.710 176.600 0.255 0.000 0.760 84 E CA 1.072 57.566 56.400 0.157 0.000 1.153 84 E CB -0.710 29.109 29.700 0.198 0.000 1.589 84 E HN 0.811 nan 8.360 nan 0.000 0.448 85 R N -1.497 119.158 120.500 0.259 0.000 3.152 85 R HA -0.227 4.110 4.340 -0.006 0.000 0.252 85 R C -0.727 175.765 176.300 0.320 0.000 0.930 85 R CA 1.471 57.791 56.100 0.367 0.000 0.642 85 R CB -2.201 28.254 30.300 0.259 0.000 1.205 85 R HN 0.531 nan 8.270 nan 0.000 0.452 86 Y N -3.564 116.806 120.300 0.117 0.000 2.741 86 Y HA 0.691 5.238 4.550 -0.006 0.000 0.339 86 Y C -1.317 174.708 175.900 0.208 0.000 1.226 86 Y CA -0.762 57.260 58.100 -0.130 0.000 1.072 86 Y CB 1.423 39.834 38.460 -0.082 0.000 1.331 86 Y HN 0.060 nan 8.280 nan 0.000 0.453 87 S N 1.193 116.878 115.700 -0.024 0.000 2.563 87 S HA 0.678 5.144 4.470 -0.006 0.000 0.279 87 S C -1.252 173.556 174.600 0.346 0.000 1.155 87 S CA 0.055 58.354 58.200 0.165 0.000 0.928 87 S CB 1.011 64.516 63.200 0.507 0.000 1.107 87 S HN 1.484 nan 8.310 nan 0.000 0.462 88 T N 1.678 116.349 114.554 0.195 0.000 2.942 88 T HA 0.832 5.179 4.350 -0.006 0.000 0.289 88 T C -1.111 173.430 174.700 -0.266 0.000 1.044 88 T CA -0.839 61.313 62.100 0.088 0.000 1.023 88 T CB 1.564 70.492 68.868 0.101 0.000 1.123 88 T HN 0.672 nan 8.240 nan 0.000 0.512 89 L N 1.689 122.648 121.223 -0.440 0.000 2.491 89 L HA 0.512 4.848 4.340 -0.006 0.000 0.267 89 L C -1.477 175.209 176.870 -0.306 0.000 0.971 89 L CA -0.480 53.981 54.840 -0.632 0.000 0.857 89 L CB 1.356 42.649 42.059 -1.276 0.000 1.226 89 L HN 1.010 nan 8.230 nan 0.000 0.408 90 H N 4.078 122.994 119.070 -0.257 0.000 2.504 90 H HA 0.644 5.197 4.556 -0.006 0.000 0.322 90 H C -0.942 174.306 175.328 -0.133 0.000 1.055 90 H CA -0.365 55.584 56.048 -0.166 0.000 1.231 90 H CB 1.424 31.119 29.762 -0.112 0.000 1.417 90 H HN 0.617 nan 8.280 nan 0.000 0.472 91 I N 4.823 125.175 120.570 -0.364 0.000 2.339 91 I HA 0.289 4.455 4.170 -0.006 0.000 0.290 91 I C -1.125 174.885 176.117 -0.179 0.000 0.994 91 I CA -0.397 60.775 61.300 -0.215 0.000 1.191 91 I CB 0.520 38.374 38.000 -0.244 0.000 1.343 91 I HN 0.509 nan 8.210 nan 0.000 0.458 92 K N 5.376 125.755 120.400 -0.034 0.000 2.221 92 K HA 0.351 4.667 4.320 -0.006 0.000 0.258 92 K C -0.886 175.716 176.600 0.003 0.000 0.944 92 K CA -0.746 55.547 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 0.728 nan 8.250 nan 0.000 0.431 93 D N 1.664 122.067 120.400 0.004 0.000 3.729 93 D HA -0.176 4.460 4.640 -0.006 0.000 0.242 93 D C -0.926 175.376 176.300 0.003 0.000 1.091 93 D CA 0.368 54.374 54.000 0.010 0.000 1.096 93 D CB -0.246 40.564 40.800 0.017 0.000 0.901 93 D HN 0.696 nan 8.370 nan 0.000 0.416 94 A N 3.248 126.067 122.820 -0.001 0.000 2.477 94 A HA 0.456 4.772 4.320 -0.006 0.000 0.246 94 A C 0.575 178.168 177.584 0.016 0.000 1.078 94 A CA -0.015 52.020 52.037 -0.003 0.000 0.770 94 A CB 0.687 19.681 19.000 -0.011 0.000 1.011 94 A HN 0.457 nan 8.150 nan 0.000 0.494 95 Q N 1.116 120.928 119.800 0.020 0.000 2.576 95 Q HA 0.470 4.807 4.340 -0.006 0.000 0.249 95 Q C 1.140 177.159 176.000 0.033 0.000 1.041 95 Q CA -0.746 55.073 55.803 0.028 0.000 0.928 95 Q CB 0.994 29.751 28.738 0.030 0.000 1.302 95 Q HN 0.715 nan 8.270 nan 0.000 0.504 96 L N 0.818 122.061 121.223 0.034 0.000 2.023 96 L HA -0.145 4.192 4.340 -0.006 0.000 0.205 96 L C 2.118 179.032 176.870 0.074 0.000 1.073 96 L CA 1.121 55.986 54.840 0.041 0.000 0.745 96 L CB -0.417 41.657 42.059 0.026 0.000 0.900 96 L HN 0.713 nan 8.230 nan 0.000 0.435 97 E N -0.133 120.109 120.200 0.070 0.000 2.393 97 E HA -0.270 4.077 4.350 -0.006 0.000 0.201 97 E C 0.540 177.197 176.600 0.095 0.000 1.025 97 E CA 1.397 57.849 56.400 0.088 0.000 0.856 97 E CB -0.563 29.174 29.700 0.062 0.000 0.771 97 E HN 0.477 nan 8.360 nan 0.000 0.526 98 D N 0.860 121.317 120.400 0.094 0.000 2.349 98 D HA 0.078 4.714 4.640 -0.006 0.000 0.224 98 D C 0.206 176.607 176.300 0.168 0.000 1.029 98 D CA 0.157 54.234 54.000 0.128 0.000 0.879 98 D CB 0.232 41.084 40.800 0.086 0.000 0.906 98 D HN 0.034 nan 8.370 nan 0.000 0.528 99 S N -0.410 115.368 115.700 0.131 0.000 2.633 99 S HA 0.558 5.025 4.470 -0.006 0.000 0.257 99 S C 0.836 175.432 174.600 -0.006 0.000 1.265 99 S CA 0.105 58.377 58.200 0.119 0.000 0.980 99 S CB 0.697 64.011 63.200 0.190 0.000 1.017 99 S HN 0.422 nan 8.310 nan 0.000 0.577 100 G N -0.026 108.718 108.800 -0.093 0.000 2.619 100 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.686 100 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.686 100 G C -0.539 174.310 174.900 -0.086 0.000 1.256 100 G CA -0.692 44.263 45.100 -0.242 0.000 0.826 100 G HN 0.754 nan 8.290 nan 0.000 0.619 101 T N 0.423 114.900 114.554 -0.129 0.000 2.828 101 T HA 0.593 4.940 4.350 -0.006 0.000 0.290 101 T C -0.570 173.993 174.700 -0.228 0.000 1.019 101 T CA 0.428 62.466 62.100 -0.103 0.000 1.031 101 T CB 0.947 69.718 68.868 -0.162 0.000 1.001 101 T HN 0.506 nan 8.240 nan 0.000 0.531 102 Y N -0.116 120.068 120.300 -0.193 0.000 2.425 102 Y HA 0.591 5.137 4.550 -0.006 0.000 0.344 102 Y C -0.747 175.060 175.900 -0.155 0.000 0.969 102 Y CA -1.216 56.882 58.100 -0.004 0.000 1.052 102 Y CB 1.562 40.108 38.460 0.143 0.000 1.215 102 Y HN 0.534 nan 8.280 nan 0.000 0.451 103 F N 2.066 122.302 119.950 0.476 0.000 2.540 103 F HA 0.573 5.097 4.527 -0.006 0.000 0.317 103 F C -0.386 175.492 175.800 0.131 0.000 1.104 103 F CA -1.103 57.105 58.000 0.346 0.000 0.913 103 F CB 1.468 40.733 39.000 0.442 0.000 1.170 103 F HN 0.567 nan 8.300 nan 0.000 0.450 104 c N 1.751 120.249 118.600 -0.170 0.000 2.351 104 c HA 0.970 5.537 4.570 -0.006 0.000 0.326 104 c C -0.139 173.703 174.090 -0.413 0.000 1.272 104 c CA -0.555 55.306 56.329 -0.780 0.000 1.650 104 c CB 0.069 41.522 42.510 -1.761 0.000 2.257 104 c HN 1.015 nan 8.230 nan 0.000 0.505 105 A N 2.991 125.491 122.820 -0.534 0.000 2.337 105 A HA 0.979 5.295 4.320 -0.006 0.000 0.331 105 A C -0.069 177.215 177.584 -0.501 0.000 1.137 105 A CA -0.060 51.564 52.037 -0.689 0.000 0.807 105 A CB 1.136 19.455 19.000 -1.135 0.000 1.250 105 A HN 2.269 nan 8.150 nan 0.000 0.468 106 A N 0.853 123.422 122.820 -0.420 0.000 2.435 106 A HA 0.704 5.020 4.320 -0.006 0.000 0.304 106 A C -0.498 176.898 177.584 -0.313 0.000 1.064 106 A CA -0.503 51.254 52.037 -0.467 0.000 0.727 106 A CB 1.052 19.635 19.000 -0.695 0.000 1.284 106 A HN 0.865 nan 8.150 nan 0.000 0.415 107 E N 0.310 120.345 120.200 -0.275 0.000 2.266 107 E HA 0.236 4.582 4.350 -0.006 0.000 0.277 107 E C -0.301 176.224 176.600 -0.125 0.000 1.018 107 E CA -0.463 55.848 56.400 -0.148 0.000 0.840 107 E CB 1.244 30.890 29.700 -0.090 0.000 1.082 107 E HN 0.679 nan 8.360 nan 0.000 0.395 108 D N 2.218 122.575 120.400 -0.071 0.000 2.232 108 D HA 0.057 4.693 4.640 -0.006 0.000 0.220 108 D C 1.337 177.619 176.300 -0.031 0.000 0.982 108 D CA 1.811 55.781 54.000 -0.050 0.000 0.892 108 D CB -0.127 40.657 40.800 -0.025 0.000 1.040 108 D HN 0.762 nan 8.370 nan 0.000 0.463 109 G N -0.186 108.604 108.800 -0.017 0.000 2.480 109 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.246 109 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.246 109 G C 0.854 175.753 174.900 -0.002 0.000 1.073 109 G CA 1.127 46.223 45.100 -0.006 0.000 0.643 109 G HN 0.746 nan 8.290 nan 0.000 0.525 113 G N 3.900 112.702 108.800 0.004 0.000 2.692 113 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.248 113 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.248 113 G C -0.556 174.345 174.900 0.001 0.000 1.340 113 G CA 0.166 45.268 45.100 0.003 0.000 0.896 113 G HN 1.230 nan 8.290 nan 0.000 0.570 114 N N 0.618 119.318 118.700 0.001 0.000 2.806 114 N HA 0.333 5.069 4.740 -0.006 0.000 0.315 114 N C 0.124 175.632 175.510 -0.003 0.000 1.738 114 N CA -0.562 52.486 53.050 -0.004 0.000 0.993 114 N CB 1.015 39.501 38.487 -0.002 0.000 1.324 114 N HN 0.631 nan 8.380 nan 0.000 0.493 115 K N 0.333 120.733 120.400 0.001 0.000 2.402 115 K HA 0.073 4.389 4.320 -0.006 0.000 0.265 115 K C 0.092 176.695 176.600 0.005 0.000 0.978 115 K CA -0.050 56.245 56.287 0.012 0.000 0.913 115 K CB 1.077 33.588 32.500 0.018 0.000 0.954 115 K HN 0.337 nan 8.250 nan 0.000 0.511 116 L N 2.746 123.993 121.223 0.040 0.000 2.264 116 L HA 0.245 4.581 4.340 -0.006 0.000 0.289 116 L C -0.306 176.614 176.870 0.083 0.000 1.044 116 L CA -0.677 54.178 54.840 0.024 0.000 0.807 116 L CB 0.733 42.855 42.059 0.105 0.000 1.192 116 L HN 0.315 nan 8.230 nan 0.000 0.425 117 I N 4.423 124.979 120.570 -0.023 0.000 2.330 117 I HA 0.267 4.433 4.170 -0.006 0.000 0.286 117 I C -0.135 175.994 176.117 0.021 0.000 1.025 117 I CA -0.281 61.051 61.300 0.054 0.000 1.197 117 I CB 0.577 38.587 38.000 0.017 0.000 1.358 117 I HN 0.285 nan 8.210 nan 0.000 0.467 118 F N 3.372 123.334 119.950 0.020 0.000 2.371 118 F HA 0.598 5.121 4.527 -0.006 0.000 0.329 118 F C 1.438 177.315 175.800 0.128 0.000 1.107 118 F CA -0.003 58.038 58.000 0.067 0.000 1.137 118 F CB 1.032 40.028 39.000 -0.008 0.000 1.214 118 F HN 0.500 nan 8.300 nan 0.000 0.536 119 G N -0.309 108.702 108.800 0.353 0.000 2.553 119 G HA2 0.354 4.311 3.960 -0.006 0.000 0.278 119 G HA3 0.354 4.311 3.960 -0.006 0.000 0.278 119 G C 0.246 175.340 174.900 0.324 0.000 1.349 119 G CA -0.154 45.107 45.100 0.267 0.000 1.037 119 G HN 0.681 nan 8.290 nan 0.000 0.508 120 T N -2.509 112.165 114.554 0.199 0.000 3.287 120 T HA 0.483 4.829 4.350 -0.006 0.000 0.253 120 T C 1.069 175.814 174.700 0.075 0.000 0.975 120 T CA 0.649 62.850 62.100 0.168 0.000 0.912 120 T CB -0.712 68.220 68.868 0.107 0.000 1.071 120 T HN 2.065 nan 8.240 nan 0.000 0.578 121 G N 0.893 109.653 108.800 -0.065 0.000 2.954 121 G HA2 -0.101 3.856 3.960 -0.006 0.000 0.672 121 G HA3 -0.101 3.856 3.960 -0.006 0.000 0.672 121 G C -0.376 174.411 174.900 -0.189 0.000 1.598 121 G CA -0.376 44.420 45.100 -0.506 0.000 1.063 121 G HN 0.710 nan 8.290 nan 0.000 0.584 122 T N 1.873 116.328 114.554 -0.165 0.000 3.103 122 T HA 0.366 4.713 4.350 -0.006 0.000 0.352 122 T C 0.096 174.809 174.700 0.022 0.000 1.048 122 T CA -0.465 61.625 62.100 -0.016 0.000 1.175 122 T CB 1.056 69.955 68.868 0.052 0.000 1.029 122 T HN 1.026 nan 8.240 nan 0.000 0.498 123 L N 4.791 126.017 121.223 0.005 0.000 2.597 123 L HA 0.331 4.667 4.340 -0.006 0.000 0.271 123 L C -0.341 176.559 176.870 0.050 0.000 1.157 123 L CA -0.182 54.675 54.840 0.028 0.000 0.928 123 L CB -0.130 41.941 42.059 0.020 0.000 1.216 123 L HN 0.507 nan 8.230 nan 0.000 0.481 124 L N 5.421 126.703 121.223 0.097 0.000 2.265 124 L HA 0.481 4.817 4.340 -0.006 0.000 0.288 124 L C -0.277 176.629 176.870 0.058 0.000 1.058 124 L CA 0.462 55.347 54.840 0.075 0.000 0.809 124 L CB 1.038 43.175 42.059 0.130 0.000 1.179 124 L HN 0.703 nan 8.230 nan 0.000 0.429 125 S N 4.616 120.325 115.700 0.015 0.000 2.566 125 S HA 0.505 4.971 4.470 -0.006 0.000 0.324 125 S C -0.533 174.038 174.600 -0.048 0.000 1.081 125 S CA -0.618 57.582 58.200 -0.001 0.000 1.105 125 S CB 1.332 64.522 63.200 -0.017 0.000 0.981 125 S HN 0.383 nan 8.310 nan 0.000 0.464 126 V N 4.763 124.658 119.914 -0.032 0.000 2.270 126 V HA 0.213 4.329 4.120 -0.006 0.000 0.263 126 V C 0.402 176.433 176.094 -0.105 0.000 1.066 126 V CA -0.700 61.562 62.300 -0.063 0.000 0.857 126 V CB -0.054 31.763 31.823 -0.010 0.000 1.099 126 V HN 0.710 nan 8.190 nan 0.000 0.476 127 K N 5.398 125.655 120.400 -0.239 0.000 2.380 127 K HA 0.143 4.460 4.320 -0.006 0.000 0.267 127 K C -1.564 174.961 176.600 -0.125 0.000 0.990 127 K CA -1.009 55.106 56.287 -0.287 0.000 0.946 127 K CB 0.649 32.746 32.500 -0.673 0.000 0.937 127 K HN 0.268 nan 8.250 nan 0.000 0.491 128 P HA -0.059 nan 4.420 nan 0.000 0.226 128 P C -0.856 176.506 177.300 0.103 0.000 1.161 128 P CA 0.467 63.577 63.100 0.017 0.000 0.804 128 P CB 0.095 31.777 31.700 -0.029 0.000 0.829 129 N N -0.386 118.444 118.700 0.217 0.000 2.590 129 N HA -0.110 4.627 4.740 -0.006 0.000 0.273 129 N C -0.796 174.765 175.510 0.084 0.000 1.210 129 N CA 0.017 53.192 53.050 0.208 0.000 0.676 129 N CB -1.436 37.149 38.487 0.164 0.000 0.881 129 N HN -0.067 nan 8.380 nan 0.000 0.550 130 I N 1.520 122.132 120.570 0.069 0.000 2.519 130 I HA 0.049 4.216 4.170 -0.006 0.000 0.287 130 I C 1.494 177.628 176.117 0.028 0.000 1.047 130 I CA 0.078 61.395 61.300 0.029 0.000 1.381 130 I CB 1.484 39.490 38.000 0.010 0.000 1.417 130 I HN 0.673 nan 8.210 nan 0.000 0.540 131 Q N 3.274 123.086 119.800 0.019 0.000 2.442 131 Q HA 0.149 4.485 4.340 -0.006 0.000 0.228 131 Q C -0.065 175.948 176.000 0.021 0.000 0.902 131 Q CA 0.425 56.238 55.803 0.017 0.000 0.933 131 Q CB 0.717 29.462 28.738 0.011 0.000 1.071 131 Q HN 0.585 nan 8.270 nan 0.000 0.562 132 N N 1.903 120.617 118.700 0.023 0.000 2.976 132 N HA 0.284 5.021 4.740 -0.006 0.000 0.255 132 N C -2.732 172.803 175.510 0.040 0.000 1.312 132 N CA -1.181 51.887 53.050 0.030 0.000 0.897 132 N CB 1.426 39.928 38.487 0.025 0.000 1.184 132 N HN 0.102 nan 8.380 nan 0.000 0.497 133 P HA 0.133 nan 4.420 nan 0.000 0.271 133 P C -0.320 177.036 177.300 0.094 0.000 1.233 133 P CA 0.164 63.311 63.100 0.079 0.000 0.764 133 P CB 0.629 32.389 31.700 0.100 0.000 0.825 134 E N 4.234 124.499 120.200 0.108 0.000 3.351 134 E HA 0.166 4.513 4.350 -0.006 0.000 0.220 134 E C -2.119 174.579 176.600 0.164 0.000 1.150 134 E CA -1.769 54.699 56.400 0.114 0.000 1.359 134 E CB -0.027 29.731 29.700 0.097 0.000 1.365 134 E HN 0.379 nan 8.360 nan 0.000 0.434 135 P HA -0.101 nan 4.420 nan 0.000 0.242 135 P C -0.633 176.802 177.300 0.226 0.000 1.116 135 P CA 0.647 63.962 63.100 0.359 0.000 0.954 135 P CB 0.210 32.108 31.700 0.331 0.000 0.908 136 A N 3.444 126.407 122.820 0.238 0.000 2.350 136 A HA 0.763 5.080 4.320 -0.006 0.000 0.318 136 A C -0.768 176.753 177.584 -0.105 0.000 1.132 136 A CA -0.639 51.374 52.037 -0.040 0.000 0.811 136 A CB 1.617 20.548 19.000 -0.115 0.000 1.313 136 A HN 0.274 nan 8.150 nan 0.000 0.454 137 V N 0.585 120.219 119.914 -0.468 0.000 2.760 137 V HA 0.549 4.665 4.120 -0.006 0.000 0.309 137 V C -1.609 174.136 176.094 -0.581 0.000 1.077 137 V CA -0.307 61.729 62.300 -0.440 0.000 0.910 137 V CB 1.581 33.074 31.823 -0.549 0.000 1.008 137 V HN 0.818 nan 8.190 nan 0.000 0.424 138 Y N 1.734 121.998 120.300 -0.061 0.000 2.545 138 Y HA 0.576 5.120 4.550 -0.009 0.000 0.348 138 Y C 0.029 175.923 175.900 -0.010 0.000 1.002 138 Y CA -0.698 57.389 58.100 -0.021 0.000 1.039 138 Y CB 1.939 40.405 38.460 0.011 0.000 1.271 138 Y HN 0.505 nan 8.280 nan 0.000 0.467 139 Q N 2.654 122.551 119.800 0.161 0.000 2.271 139 Q HA 0.624 4.961 4.340 -0.006 0.000 0.258 139 Q C -1.626 174.447 176.000 0.121 0.000 0.936 139 Q CA -0.530 55.345 55.803 0.119 0.000 0.909 139 Q CB 1.089 29.873 28.738 0.078 0.000 1.253 139 Q HN 0.692 nan 8.270 nan 0.000 0.440 140 L N 2.750 124.039 121.223 0.110 0.000 2.330 140 L HA 0.629 4.965 4.340 -0.006 0.000 0.271 140 L C -0.517 176.393 176.870 0.067 0.000 1.013 140 L CA -0.899 53.989 54.840 0.079 0.000 0.816 140 L CB 1.899 44.002 42.059 0.073 0.000 1.287 140 L HN 0.497 nan 8.230 nan 0.000 0.435 141 K N 0.485 120.913 120.400 0.046 0.000 2.375 141 K HA 0.302 4.619 4.320 -0.006 0.000 0.249 141 K C -1.393 175.221 176.600 0.024 0.000 0.942 141 K CA -0.909 55.401 56.287 0.038 0.000 0.806 141 K CB 2.257 34.777 32.500 0.033 0.000 1.227 141 K HN 0.376 nan 8.250 nan 0.000 0.430 142 D N 3.013 123.425 120.400 0.019 0.000 2.393 142 D HA 0.164 4.800 4.640 -0.006 0.000 0.232 142 D C -1.839 174.464 176.300 0.006 0.000 1.192 142 D CA -2.306 51.698 54.000 0.007 0.000 0.882 142 D CB 1.269 42.068 40.800 -0.000 0.000 1.038 142 D HN 0.113 nan 8.370 nan 0.000 0.499 143 P HA -0.054 nan 4.420 nan 0.000 0.229 143 P C 0.283 177.584 177.300 0.001 0.000 1.150 143 P CA 0.771 63.872 63.100 0.003 0.000 0.765 143 P CB 0.246 31.946 31.700 0.000 0.000 0.783 144 R N -1.337 119.162 120.500 -0.001 0.000 2.652 144 R HA 0.394 4.730 4.340 -0.006 0.000 0.372 144 R C -0.064 176.235 176.300 -0.002 0.000 1.104 144 R CA 0.066 56.164 56.100 -0.003 0.000 1.072 144 R CB 0.484 30.780 30.300 -0.007 0.000 1.367 144 R HN -0.062 nan 8.270 nan 0.000 0.577 145 S N 0.541 116.242 115.700 0.002 0.000 2.511 145 S HA 0.016 4.483 4.470 -0.006 0.000 0.283 145 S C 0.667 175.274 174.600 0.011 0.000 1.078 145 S CA -0.694 57.510 58.200 0.005 0.000 0.994 145 S CB 1.058 64.260 63.200 0.003 0.000 1.171 145 S HN 0.383 nan 8.310 nan 0.000 0.444 146 Q N 3.238 123.046 119.800 0.013 0.000 2.030 146 Q HA -0.150 4.187 4.340 -0.006 0.000 0.204 146 Q C 0.947 176.960 176.000 0.022 0.000 0.986 146 Q CA 2.227 58.039 55.803 0.016 0.000 0.843 146 Q CB -0.571 28.175 28.738 0.014 0.000 0.904 146 Q HN 0.709 nan 8.270 nan 0.000 0.420 147 D N 0.434 120.850 120.400 0.026 0.000 2.352 147 D HA 0.049 4.686 4.640 -0.006 0.000 0.232 147 D C -0.552 175.776 176.300 0.046 0.000 1.055 147 D CA -0.048 53.974 54.000 0.036 0.000 0.891 147 D CB 0.255 41.078 40.800 0.038 0.000 0.897 147 D HN 0.105 nan 8.370 nan 0.000 0.529 148 S N 0.251 115.975 115.700 0.039 0.000 2.439 148 S HA 0.353 4.819 4.470 -0.006 0.000 0.282 148 S C -0.196 174.440 174.600 0.059 0.000 1.170 148 S CA -0.556 57.671 58.200 0.045 0.000 1.054 148 S CB 1.091 64.305 63.200 0.022 0.000 0.956 148 S HN 0.292 nan 8.310 nan 0.000 0.490 149 T N 1.688 116.295 114.554 0.088 0.000 2.912 149 T HA 0.763 5.110 4.350 -0.006 0.000 0.299 149 T C -0.916 173.877 174.700 0.156 0.000 1.052 149 T CA -0.830 61.332 62.100 0.104 0.000 0.996 149 T CB 1.426 70.353 68.868 0.097 0.000 1.070 149 T HN 0.377 nan 8.240 nan 0.000 0.465 150 L N 1.092 122.411 121.223 0.160 0.000 2.466 150 L HA 0.804 5.140 4.340 -0.006 0.000 0.258 150 L C -1.654 175.341 176.870 0.209 0.000 0.973 150 L CA -0.353 54.621 54.840 0.223 0.000 0.826 150 L CB 2.074 44.249 42.059 0.194 0.000 1.372 150 L HN 1.056 nan 8.230 nan 0.000 0.409 151 c N 4.536 123.294 118.600 0.263 0.000 2.316 151 c HA 0.631 5.198 4.570 -0.006 0.000 0.324 151 c C -0.309 173.912 174.090 0.219 0.000 1.226 151 c CA -0.879 55.572 56.329 0.204 0.000 1.450 151 c CB 0.385 43.020 42.510 0.208 0.000 2.123 151 c HN 0.770 nan 8.230 nan 0.000 0.454 152 L N 4.188 125.525 121.223 0.190 0.000 2.272 152 L HA 0.698 5.034 4.340 -0.006 0.000 0.289 152 L C -0.922 176.101 176.870 0.255 0.000 1.032 152 L CA -0.136 54.849 54.840 0.241 0.000 0.810 152 L CB 0.604 42.797 42.059 0.224 0.000 1.205 152 L HN 0.604 nan 8.230 nan 0.000 0.422 153 F N 5.408 125.390 119.950 0.053 0.000 2.308 153 F HA 0.537 5.061 4.527 -0.005 0.000 0.370 153 F C -0.161 175.818 175.800 0.298 0.000 1.100 153 F CA -0.448 57.551 58.000 -0.001 0.000 1.108 153 F CB 0.766 39.673 39.000 -0.156 0.000 1.293 153 F HN 0.623 nan 8.300 nan 0.000 0.478 154 T N 3.191 118.061 114.554 0.526 0.000 2.841 154 T HA 0.274 4.620 4.350 -0.006 0.000 0.276 154 T C 0.297 175.137 174.700 0.234 0.000 1.003 154 T CA -0.019 62.248 62.100 0.278 0.000 0.995 154 T CB 0.976 69.990 68.868 0.242 0.000 1.260 154 T HN 0.609 nan 8.240 nan 0.000 0.581 155 D N -0.386 120.038 120.400 0.041 0.000 3.041 155 D HA -0.180 4.456 4.640 -0.006 0.000 0.214 155 D C 0.286 176.578 176.300 -0.013 0.000 1.153 155 D CA 1.422 55.426 54.000 0.006 0.000 0.972 155 D CB -1.032 39.827 40.800 0.097 0.000 1.126 155 D HN 0.501 nan 8.370 nan 0.000 0.400 156 F N 1.430 121.352 119.950 -0.046 0.000 2.472 156 F HA 0.376 4.899 4.527 -0.007 0.000 0.312 156 F C 0.811 176.598 175.800 -0.022 0.000 1.256 156 F CA -0.773 57.212 58.000 -0.026 0.000 1.275 156 F CB 0.230 39.175 39.000 -0.092 0.000 1.228 156 F HN -0.253 nan 8.300 nan 0.000 0.567 157 D N -0.460 120.081 120.400 0.236 0.000 2.294 157 D HA 0.273 4.909 4.640 -0.006 0.000 0.250 157 D C 0.688 177.076 176.300 0.145 0.000 1.058 157 D CA -0.248 53.827 54.000 0.124 0.000 0.950 157 D CB 1.835 42.726 40.800 0.152 0.000 1.158 157 D HN 0.586 nan 8.370 nan 0.000 0.453 158 S N 0.969 116.728 115.700 0.100 0.000 2.359 158 S HA -0.236 4.231 4.470 -0.006 0.000 0.223 158 S C 1.786 176.489 174.600 0.172 0.000 1.039 158 S CA 0.835 59.099 58.200 0.106 0.000 1.042 158 S CB -0.319 62.987 63.200 0.177 0.000 0.915 158 S HN 0.572 nan 8.310 nan 0.000 0.439 159 Q N 1.059 120.994 119.800 0.224 0.000 2.096 159 Q HA -0.113 4.224 4.340 -0.006 0.000 0.208 159 Q C 1.241 177.341 176.000 0.166 0.000 0.993 159 Q CA 0.920 56.844 55.803 0.202 0.000 0.862 159 Q CB -0.864 27.977 28.738 0.172 0.000 0.915 159 Q HN 0.753 nan 8.270 nan 0.000 0.416 160 I N 0.763 121.448 120.570 0.193 0.000 2.618 160 I HA 0.078 4.244 4.170 -0.006 0.000 0.284 160 I C -0.205 175.994 176.117 0.136 0.000 1.146 160 I CA -0.348 61.046 61.300 0.157 0.000 1.425 160 I CB 0.267 38.362 38.000 0.158 0.000 1.383 160 I HN -0.144 nan 8.210 nan 0.000 0.562 161 N N 5.693 124.442 118.700 0.082 0.000 2.444 161 N HA 0.240 4.976 4.740 -0.006 0.000 0.271 161 N C -0.447 175.080 175.510 0.028 0.000 1.069 161 N CA -0.415 52.671 53.050 0.060 0.000 0.965 161 N CB 1.979 40.492 38.487 0.043 0.000 1.092 161 N HN 0.476 nan 8.380 nan 0.000 0.476 162 V N 4.626 124.555 119.914 0.026 0.000 2.521 162 V HA 0.108 4.225 4.120 -0.006 0.000 0.286 162 V C -1.542 174.545 176.094 -0.011 0.000 1.034 162 V CA -1.104 61.202 62.300 0.010 0.000 1.045 162 V CB 0.410 32.259 31.823 0.044 0.000 0.974 162 V HN 0.565 nan 8.190 nan 0.000 0.480 163 P HA 0.065 nan 4.420 nan 0.000 0.269 163 P C -0.658 176.563 177.300 -0.130 0.000 1.200 163 P CA 0.250 63.285 63.100 -0.107 0.000 0.779 163 P CB 0.358 31.943 31.700 -0.191 0.000 0.841 164 K N 0.067 120.395 120.400 -0.119 0.000 2.259 164 K HA 0.500 4.816 4.320 -0.006 0.000 0.249 164 K C -0.141 176.378 176.600 -0.135 0.000 0.942 164 K CA -0.761 55.462 56.287 -0.107 0.000 0.816 164 K CB 1.741 34.203 32.500 -0.064 0.000 1.155 164 K HN 0.278 nan 8.250 nan 0.000 0.428 165 T N 1.933 116.408 114.554 -0.132 0.000 2.889 165 T HA 0.253 4.599 4.350 -0.006 0.000 0.291 165 T C 0.856 175.497 174.700 -0.098 0.000 0.995 165 T CA -0.581 61.433 62.100 -0.143 0.000 1.092 165 T CB 0.491 69.265 68.868 -0.157 0.000 0.954 165 T HN 0.679 nan 8.240 nan 0.000 0.506 166 M N 2.553 122.088 119.600 -0.108 0.000 2.260 166 M HA 0.356 4.833 4.480 -0.006 0.000 0.295 166 M C 0.301 176.548 176.300 -0.088 0.000 1.042 166 M CA -0.068 55.184 55.300 -0.080 0.000 1.116 166 M CB -0.417 32.138 32.600 -0.074 0.000 1.796 166 M HN 0.625 nan 8.290 nan 0.000 0.617 167 E N 2.632 122.755 120.200 -0.129 0.000 2.312 167 E HA 0.510 4.856 4.350 -0.006 0.000 0.259 167 E C -0.566 175.932 176.600 -0.170 0.000 1.122 167 E CA -0.597 55.716 56.400 -0.146 0.000 0.922 167 E CB 0.796 30.388 29.700 -0.180 0.000 1.109 167 E HN 0.286 nan 8.360 nan 0.000 0.442 168 S N -0.634 114.974 115.700 -0.153 0.000 2.554 168 S HA 0.555 5.022 4.470 -0.006 0.000 0.278 168 S C 0.989 175.421 174.600 -0.280 0.000 1.242 168 S CA -0.141 57.971 58.200 -0.146 0.000 1.051 168 S CB 1.106 64.278 63.200 -0.048 0.000 0.986 168 S HN 1.063 nan 8.310 nan 0.000 0.502 169 G N 1.901 110.425 108.800 -0.460 0.000 2.299 169 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.237 169 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.237 169 G C 0.160 174.448 174.900 -1.020 0.000 1.027 169 G CA 0.127 44.902 45.100 -0.540 0.000 0.619 169 G HN 1.076 nan 8.290 nan 0.000 0.513 170 T N 1.537 115.507 114.554 -0.972 0.000 2.795 170 T HA 0.670 5.016 4.350 -0.006 0.000 0.282 170 T C -0.609 173.466 174.700 -1.041 0.000 0.980 170 T CA -0.025 61.584 62.100 -0.819 0.000 1.012 170 T CB 1.163 69.775 68.868 -0.427 0.000 0.936 170 T HN 0.318 nan 8.240 nan 0.000 0.457 171 F N 1.897 121.542 119.950 -0.509 0.000 2.576 171 F HA 0.721 5.244 4.527 -0.006 0.000 0.313 171 F C -0.160 175.186 175.800 -0.758 0.000 1.078 171 F CA -1.321 56.284 58.000 -0.659 0.000 0.921 171 F CB 1.661 40.153 39.000 -0.846 0.000 1.232 171 F HN 0.296 nan 8.300 nan 0.000 0.459 172 I N 1.037 121.412 120.570 -0.325 0.000 2.686 172 I HA 0.419 4.585 4.170 -0.006 0.000 0.295 172 I C -0.450 175.583 176.117 -0.140 0.000 1.114 172 I CA -0.811 60.328 61.300 -0.269 0.000 1.038 172 I CB 2.810 40.652 38.000 -0.264 0.000 1.238 172 I HN 0.692 nan 8.210 nan 0.000 0.420 173 T N -0.329 114.204 114.554 -0.035 0.000 2.927 173 T HA 0.412 4.759 4.350 -0.006 0.000 0.281 173 T C -0.279 174.462 174.700 0.069 0.000 0.998 173 T CA -0.850 61.282 62.100 0.053 0.000 1.019 173 T CB 1.534 70.491 68.868 0.148 0.000 1.061 173 T HN 0.404 nan 8.240 nan 0.000 0.518 174 D N 0.884 121.326 120.400 0.070 0.000 2.377 174 D HA 0.141 4.778 4.640 -0.006 0.000 0.245 174 D C 0.360 176.722 176.300 0.103 0.000 1.196 174 D CA -0.465 53.579 54.000 0.073 0.000 0.962 174 D CB 0.772 41.605 40.800 0.055 0.000 1.127 174 D HN 0.744 nan 8.370 nan 0.000 0.471 175 K N 0.080 120.548 120.400 0.114 0.000 2.110 175 K HA 0.205 4.521 4.320 -0.006 0.000 0.260 175 K C -0.381 176.253 176.600 0.057 0.000 1.126 175 K CA -0.469 55.905 56.287 0.144 0.000 1.005 175 K CB -0.102 32.542 32.500 0.240 0.000 1.336 175 K HN 0.174 nan 8.250 nan 0.000 0.369 176 C N 3.374 122.702 119.300 0.046 0.000 2.601 176 C HA 0.300 4.757 4.460 -0.006 0.000 0.409 176 C C 0.127 175.087 174.990 -0.050 0.000 1.293 176 C CA -0.367 58.650 59.018 -0.001 0.000 2.101 176 C CB 0.123 27.871 27.740 0.014 0.000 2.639 176 C HN 0.702 nan 8.230 nan 0.000 0.592 177 V N 6.409 126.279 119.914 -0.072 0.000 2.604 177 V HA 0.630 4.746 4.120 -0.006 0.000 0.305 177 V C -0.106 175.937 176.094 -0.084 0.000 1.043 177 V CA -0.440 61.799 62.300 -0.101 0.000 0.888 177 V CB 1.477 33.240 31.823 -0.099 0.000 0.995 177 V HN 0.837 nan 8.190 nan 0.000 0.429 178 L N 1.422 122.595 121.223 -0.083 0.000 2.230 178 L HA 1.054 5.390 4.340 -0.006 0.000 0.255 178 L C -1.044 175.794 176.870 -0.053 0.000 1.039 178 L CA -0.563 54.239 54.840 -0.063 0.000 0.846 178 L CB 1.980 44.008 42.059 -0.052 0.000 1.419 178 L HN 0.556 nan 8.230 nan 0.000 0.435 179 D N -0.035 120.341 120.400 -0.039 0.000 2.861 179 D HA 0.485 5.121 4.640 -0.006 0.000 0.216 179 D C -1.409 174.878 176.300 -0.022 0.000 1.323 179 D CA -0.189 53.794 54.000 -0.029 0.000 0.917 179 D CB 1.229 42.016 40.800 -0.022 0.000 1.582 179 D HN 0.724 nan 8.370 nan 0.000 0.576 180 M N 2.908 122.497 119.600 -0.020 0.000 2.314 180 M HA 0.285 4.762 4.480 -0.006 0.000 0.342 180 M C 1.273 177.566 176.300 -0.010 0.000 1.171 180 M CA -0.678 54.613 55.300 -0.015 0.000 1.098 180 M CB 1.569 34.160 32.600 -0.016 0.000 1.559 180 M HN 0.274 nan 8.290 nan 0.000 0.459 181 K N 1.035 121.430 120.400 -0.008 0.000 2.362 181 K HA 0.049 4.366 4.320 -0.006 0.000 0.200 181 K C 1.417 178.015 176.600 -0.004 0.000 1.046 181 K CA 1.143 57.427 56.287 -0.005 0.000 0.952 181 K CB -0.685 31.813 32.500 -0.003 0.000 0.753 181 K HN 0.667 nan 8.250 nan 0.000 0.466 182 A N 1.227 124.044 122.820 -0.005 0.000 2.021 182 A HA 0.000 4.317 4.320 -0.006 0.000 0.206 182 A C 0.894 178.477 177.584 -0.002 0.000 1.210 182 A CA 1.670 53.705 52.037 -0.003 0.000 0.733 182 A CB -0.314 18.684 19.000 -0.005 0.000 0.839 182 A HN 0.435 nan 8.150 nan 0.000 0.495 183 M N -0.487 119.112 119.600 -0.002 0.000 2.277 183 M HA 0.369 4.846 4.480 -0.006 0.000 0.282 183 M C -1.178 175.121 176.300 -0.001 0.000 1.074 183 M CA -0.071 55.228 55.300 -0.000 0.000 0.954 183 M CB 1.327 33.928 32.600 0.001 0.000 1.672 183 M HN 0.767 nan 8.290 nan 0.000 0.471 184 D N 1.617 122.017 120.400 -0.000 0.000 2.764 184 D HA -0.190 4.446 4.640 -0.006 0.000 0.223 184 D C -0.640 175.656 176.300 -0.006 0.000 1.207 184 D CA 1.265 55.264 54.000 -0.001 0.000 0.614 184 D CB -1.517 39.285 40.800 0.002 0.000 1.007 184 D HN 0.531 nan 8.370 nan 0.000 0.407 185 S N -0.576 115.119 115.700 -0.009 0.000 2.710 185 S HA -0.035 4.432 4.470 -0.006 0.000 0.224 185 S C 0.487 175.072 174.600 -0.025 0.000 0.948 185 S CA -0.544 57.647 58.200 -0.015 0.000 0.949 185 S CB 0.082 63.274 63.200 -0.014 0.000 0.778 185 S HN 0.339 nan 8.310 nan 0.000 0.498 186 K N 2.700 123.084 120.400 -0.027 0.000 2.436 186 K HA 0.155 4.471 4.320 -0.006 0.000 0.282 186 K C 0.121 176.682 176.600 -0.065 0.000 1.044 186 K CA 0.155 56.417 56.287 -0.042 0.000 1.028 186 K CB 0.326 32.807 32.500 -0.033 0.000 0.919 186 K HN 0.210 nan 8.250 nan 0.000 0.474 187 S N 3.190 118.835 115.700 -0.091 0.000 2.536 187 S HA 0.337 4.803 4.470 -0.006 0.000 0.287 187 S C -0.441 174.030 174.600 -0.216 0.000 1.101 187 S CA -0.932 57.187 58.200 -0.136 0.000 0.950 187 S CB 1.292 64.438 63.200 -0.091 0.000 1.056 187 S HN 0.597 nan 8.310 nan 0.000 0.481 188 N N 1.101 119.563 118.700 -0.396 0.000 2.443 188 N HA 0.727 5.463 4.740 -0.006 0.000 0.294 188 N C -0.053 175.175 175.510 -0.469 0.000 1.289 188 N CA -0.327 52.378 53.050 -0.576 0.000 0.966 188 N CB 1.071 38.871 38.487 -1.145 0.000 1.122 188 N HN 1.014 nan 8.380 nan 0.000 0.569 189 G N -1.270 107.303 108.800 -0.378 0.000 2.282 189 G HA2 0.417 4.373 3.960 -0.006 0.000 0.274 189 G HA3 0.417 4.373 3.960 -0.006 0.000 0.274 189 G C -1.594 173.420 174.900 0.189 0.000 1.718 189 G CA -0.229 44.892 45.100 0.034 0.000 0.927 189 G HN 0.696 nan 8.290 nan 0.000 0.733 190 A N 0.495 123.506 122.820 0.319 0.000 2.468 190 A HA 1.026 5.343 4.320 -0.006 0.000 0.270 190 A C -0.659 177.158 177.584 0.388 0.000 1.217 190 A CA -0.886 51.350 52.037 0.331 0.000 0.908 190 A CB 1.318 20.539 19.000 0.369 0.000 1.423 190 A HN 1.452 nan 8.150 nan 0.000 0.459 191 I N -1.915 118.892 120.570 0.394 0.000 2.842 191 I HA 0.631 4.797 4.170 -0.006 0.000 0.297 191 I C -0.255 176.083 176.117 0.369 0.000 1.380 191 I CA 0.151 61.704 61.300 0.422 0.000 1.018 191 I CB 2.344 40.584 38.000 0.399 0.000 1.311 191 I HN 1.013 nan 8.210 nan 0.000 0.439 192 A N 3.608 126.679 122.820 0.418 0.000 2.606 192 A HA 0.967 5.284 4.320 -0.006 0.000 0.293 192 A C -2.186 175.616 177.584 0.364 0.000 1.082 192 A CA -0.571 51.562 52.037 0.160 0.000 0.685 192 A CB 1.403 20.449 19.000 0.077 0.000 1.284 192 A HN 0.935 nan 8.150 nan 0.000 0.408 193 W N -0.593 120.814 121.300 0.179 0.000 2.959 193 W HA 0.833 5.488 4.660 -0.009 0.000 0.358 193 W C -0.678 175.888 176.519 0.078 0.000 1.228 193 W CA -0.317 57.118 57.345 0.150 0.000 1.183 193 W CB 0.821 30.386 29.460 0.176 0.000 1.467 193 W HN 1.333 nan 8.180 nan 0.000 0.578 194 S N 0.107 116.002 115.700 0.325 0.000 2.552 194 S HA 0.298 4.765 4.470 -0.006 0.000 0.272 194 S C -0.895 173.807 174.600 0.171 0.000 1.150 194 S CA -0.578 57.681 58.200 0.099 0.000 0.849 194 S CB 0.802 63.977 63.200 -0.042 0.000 1.113 194 S HN 0.806 nan 8.310 nan 0.000 0.458 195 N N 2.668 121.426 118.700 0.096 0.000 2.453 195 N HA 0.081 4.817 4.740 -0.006 0.000 0.270 195 N C -0.291 175.245 175.510 0.044 0.000 1.195 195 N CA -0.406 52.704 53.050 0.099 0.000 0.902 195 N CB 0.485 39.047 38.487 0.126 0.000 1.186 195 N HN 0.635 nan 8.380 nan 0.000 0.510 196 Q N 1.090 120.908 119.800 0.030 0.000 2.325 196 Q HA 0.193 4.529 4.340 -0.006 0.000 0.262 196 Q C 0.110 176.195 176.000 0.142 0.000 0.968 196 Q CA -0.248 55.565 55.803 0.016 0.000 0.877 196 Q CB 1.232 29.917 28.738 -0.090 0.000 1.253 196 Q HN 0.177 nan 8.270 nan 0.000 0.448 197 T N 2.271 116.922 114.554 0.162 0.000 2.034 197 T HA -0.324 4.022 4.350 -0.006 0.000 0.116 197 T C 0.132 174.965 174.700 0.221 0.000 1.803 197 T CA 1.927 64.176 62.100 0.248 0.000 0.811 197 T CB -0.887 68.284 68.868 0.505 0.000 0.788 197 T HN 0.643 nan 8.240 nan 0.000 0.415 198 S N 0.306 116.199 115.700 0.321 0.000 2.486 198 S HA 0.462 4.929 4.470 -0.006 0.000 0.184 198 S C -1.824 172.742 174.600 -0.056 0.000 0.774 198 S CA -0.595 57.671 58.200 0.110 0.000 0.995 198 S CB 0.044 63.236 63.200 -0.013 0.000 1.427 198 S HN 0.375 nan 8.310 nan 0.000 0.398 199 F N 3.190 123.147 119.950 0.011 0.000 2.434 199 F HA 0.338 4.868 4.527 0.006 0.000 0.355 199 F C 1.271 177.081 175.800 0.016 0.000 1.115 199 F CA -0.621 57.382 58.000 0.005 0.000 1.010 199 F CB 1.229 40.222 39.000 -0.011 0.000 1.234 199 F HN 0.449 nan 8.300 nan 0.000 0.439 200 T N -1.545 113.043 114.554 0.057 0.000 2.672 200 T HA -0.228 4.119 4.350 -0.006 0.000 0.367 200 T C 1.246 175.999 174.700 0.088 0.000 1.064 200 T CA -0.297 61.830 62.100 0.045 0.000 1.113 200 T CB -0.007 68.859 68.868 -0.004 0.000 1.036 200 T HN 0.749 nan 8.240 nan 0.000 0.538 201 c N 1.760 120.392 118.600 0.054 0.000 2.539 201 c HA 0.084 4.650 4.570 -0.006 0.000 0.271 201 c C 2.293 176.412 174.090 0.048 0.000 1.412 201 c CA 0.055 56.422 56.329 0.063 0.000 1.729 201 c CB -1.857 40.636 42.510 -0.028 0.000 1.739 201 c HN 0.899 nan 8.230 nan 0.000 0.570 202 Q N -0.916 118.903 119.800 0.033 0.000 2.280 202 Q HA 0.084 4.420 4.340 -0.006 0.000 0.228 202 Q C 1.466 177.502 176.000 0.059 0.000 0.857 202 Q CA 0.164 55.982 55.803 0.025 0.000 0.939 202 Q CB -0.149 28.571 28.738 -0.030 0.000 1.114 202 Q HN 0.425 nan 8.270 nan 0.000 0.514 203 D N 0.717 121.167 120.400 0.083 0.000 2.310 203 D HA -0.075 4.561 4.640 -0.006 0.000 0.212 203 D C 1.180 177.520 176.300 0.068 0.000 0.965 203 D CA 1.171 55.233 54.000 0.103 0.000 0.879 203 D CB 0.464 41.380 40.800 0.194 0.000 0.921 203 D HN 0.444 nan 8.370 nan 0.000 0.510 204 I N -4.742 115.869 120.570 0.068 0.000 4.607 204 I HA 0.137 4.303 4.170 -0.006 0.000 0.324 204 I C 1.623 177.684 176.117 -0.093 0.000 1.279 204 I CA -0.166 61.116 61.300 -0.029 0.000 1.286 204 I CB -0.347 37.612 38.000 -0.068 0.000 1.265 204 I HN -0.285 nan 8.210 nan 0.000 0.446 205 F N 2.990 122.885 119.950 -0.092 0.000 2.293 205 F HA 0.034 4.557 4.527 -0.006 0.000 0.297 205 F C 2.237 177.946 175.800 -0.153 0.000 1.089 205 F CA 1.503 59.416 58.000 -0.144 0.000 1.377 205 F CB -0.144 38.717 39.000 -0.232 0.000 1.051 205 F HN 0.003 nan 8.300 nan 0.000 0.511 206 K N -0.197 120.233 120.400 0.050 0.000 2.797 206 K HA -0.386 3.930 4.320 -0.006 0.000 0.197 206 K C 0.551 177.132 176.600 -0.031 0.000 0.781 206 K CA 2.473 58.755 56.287 -0.008 0.000 0.996 206 K CB -1.753 30.738 32.500 -0.014 0.000 1.400 206 K HN 0.162 nan 8.250 nan 0.000 0.601 207 E N 2.885 123.065 120.200 -0.034 0.000 3.259 207 E HA 0.025 4.372 4.350 -0.006 0.000 0.307 207 E C 0.112 176.689 176.600 -0.039 0.000 1.375 207 E CA 0.956 57.337 56.400 -0.032 0.000 1.472 207 E CB -0.303 29.378 29.700 -0.031 0.000 1.174 207 E HN 0.583 nan 8.360 nan 0.000 0.473 208 T N -2.795 111.716 114.554 -0.072 0.000 2.618 208 T HA 0.498 4.844 4.350 -0.006 0.000 0.255 208 T C 0.011 174.643 174.700 -0.113 0.000 0.988 208 T CA -0.805 61.212 62.100 -0.138 0.000 1.221 208 T CB 1.131 69.773 68.868 -0.376 0.000 1.674 208 T HN 0.095 nan 8.240 nan 0.000 0.448 209 N N -0.407 118.189 118.700 -0.173 0.000 3.643 209 N HA 0.717 5.453 4.740 -0.006 0.000 0.336 209 N C -0.624 174.804 175.510 -0.136 0.000 1.559 209 N CA -0.119 52.872 53.050 -0.099 0.000 0.644 209 N CB -0.065 38.414 38.487 -0.012 0.000 2.909 209 N HN 1.037 nan 8.380 nan 0.000 0.592 210 A N -0.112 122.656 122.820 -0.088 0.000 2.613 210 A HA 0.383 4.699 4.320 -0.006 0.000 0.230 210 A C -0.146 177.331 177.584 -0.179 0.000 1.051 210 A CA 0.842 52.818 52.037 -0.102 0.000 0.754 210 A CB -0.500 18.462 19.000 -0.063 0.000 0.979 210 A HN 0.456 nan 8.150 nan 0.000 0.510 211 T N 0.000 114.451 114.554 -0.171 0.000 3.816 211 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 211 T CA 0.000 61.971 62.100 -0.215 0.000 1.349 211 T CB 0.000 68.760 68.868 -0.179 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658