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 1t7x_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYKDSTGS HVLQGRFGCE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE ECPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.352 176.300 0.087 0.000 2.045 5 D CA 0.000 54.080 54.000 0.133 0.000 0.868 5 D CB 0.000 40.897 40.800 0.162 0.000 0.688 6 G N -0.172 108.667 108.800 0.065 0.000 3.257 6 G HA2 0.523 4.483 3.960 0.000 0.000 0.205 6 G HA3 0.523 4.483 3.960 0.000 0.000 0.205 6 G C -0.502 174.282 174.900 -0.194 0.000 1.234 6 G CA -0.525 44.520 45.100 -0.093 0.000 0.918 6 G HN 0.206 nan 8.290 nan 0.000 0.602 7 R N -0.594 119.724 120.500 -0.304 0.000 2.490 7 R HA 0.451 4.791 4.340 0.000 0.000 0.278 7 R C -1.542 174.445 176.300 -0.521 0.000 1.069 7 R CA 0.078 56.032 56.100 -0.243 0.000 1.080 7 R CB 0.815 31.040 30.300 -0.125 0.000 1.030 7 R HN 0.493 nan 8.270 nan 0.000 0.491 8 Y N -0.956 119.394 120.300 0.084 0.000 2.482 8 Y HA 0.173 4.723 4.550 0.001 0.000 0.334 8 Y C -0.321 175.636 175.900 0.096 0.000 1.091 8 Y CA -0.674 57.485 58.100 0.099 0.000 1.027 8 Y CB 2.237 40.751 38.460 0.091 0.000 1.306 8 Y HN 0.645 nan 8.280 nan 0.000 0.446 9 S N 2.271 118.132 115.700 0.268 0.000 2.570 9 S HA 0.846 5.317 4.470 0.000 0.000 0.286 9 S C -1.861 172.848 174.600 0.182 0.000 1.099 9 S CA -0.844 57.482 58.200 0.211 0.000 0.913 9 S CB 2.534 65.865 63.200 0.218 0.000 1.085 9 S HN 0.582 nan 8.310 nan 0.000 0.480 10 L N 1.512 122.819 121.223 0.140 0.000 2.376 10 L HA 0.765 5.105 4.340 0.000 0.000 0.275 10 L C -1.088 175.829 176.870 0.078 0.000 0.987 10 L CA 0.289 55.178 54.840 0.082 0.000 0.828 10 L CB 1.738 43.818 42.059 0.035 0.000 1.249 10 L HN 0.938 nan 8.230 nan 0.000 0.409 11 T N 4.070 118.624 114.554 -0.001 0.000 2.886 11 T HA 0.604 4.954 4.350 0.000 0.000 0.292 11 T C -1.401 173.147 174.700 -0.253 0.000 1.012 11 T CA -0.271 61.865 62.100 0.060 0.000 0.982 11 T CB 1.074 70.069 68.868 0.211 0.000 1.018 11 T HN 0.304 nan 8.240 nan 0.000 0.451 12 Y N 1.400 121.598 120.300 -0.170 0.000 2.425 12 Y HA 0.695 5.245 4.550 0.000 0.000 0.344 12 Y C -0.070 175.786 175.900 -0.072 0.000 0.969 12 Y CA -1.220 56.747 58.100 -0.221 0.000 1.052 12 Y CB 1.511 39.638 38.460 -0.555 0.000 1.215 12 Y HN 0.443 nan 8.280 nan 0.000 0.451 13 I N 3.713 124.374 120.570 0.152 0.000 2.466 13 I HA 0.306 4.476 4.170 0.000 0.000 0.289 13 I C -1.482 174.689 176.117 0.091 0.000 1.026 13 I CA -0.948 60.464 61.300 0.186 0.000 1.078 13 I CB 1.571 39.597 38.000 0.044 0.000 1.249 13 I HN 0.482 nan 8.210 nan 0.000 0.429 14 Y N 3.479 123.780 120.300 0.001 0.000 2.352 14 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 14 Y C 0.228 175.971 175.900 -0.263 0.000 0.992 14 Y CA -0.934 56.990 58.100 -0.293 0.000 1.100 14 Y CB 2.205 40.442 38.460 -0.372 0.000 1.192 14 Y HN 0.348 nan 8.280 nan 0.000 0.458 15 T N 2.418 116.767 114.554 -0.343 0.000 2.840 15 T HA 0.685 5.035 4.350 0.000 0.000 0.287 15 T C -0.087 174.577 174.700 -0.061 0.000 0.991 15 T CA -0.902 61.152 62.100 -0.076 0.000 0.964 15 T CB 1.338 70.153 68.868 -0.088 0.000 0.954 15 T HN 0.865 nan 8.240 nan 0.000 0.438 16 G N 2.285 111.293 108.800 0.346 0.000 2.566 16 G HA2 0.697 4.657 3.960 0.000 0.000 0.311 16 G HA3 0.697 4.657 3.960 0.000 0.000 0.311 16 G C -1.313 173.816 174.900 0.382 0.000 1.322 16 G CA -0.715 44.684 45.100 0.498 0.000 0.969 16 G HN 0.674 nan 8.290 nan 0.000 0.490 17 L N 1.931 123.330 121.223 0.293 0.000 2.333 17 L HA 0.311 4.651 4.340 0.000 0.000 0.280 17 L C 1.683 178.704 176.870 0.253 0.000 1.004 17 L CA -0.790 54.192 54.840 0.237 0.000 0.820 17 L CB 2.184 44.353 42.059 0.185 0.000 1.247 17 L HN 0.728 nan 8.230 nan 0.000 0.416 18 S N 1.925 117.765 115.700 0.233 0.000 2.368 18 S HA -0.121 4.349 4.470 0.000 0.000 0.224 18 S C 0.828 175.532 174.600 0.172 0.000 1.029 18 S CA 0.751 59.083 58.200 0.220 0.000 0.988 18 S CB 0.008 63.360 63.200 0.254 0.000 0.838 18 S HN 0.619 nan 8.310 nan 0.000 0.462 19 K N 1.581 122.056 120.400 0.125 0.000 2.626 19 K HA 0.249 4.570 4.320 0.000 0.000 0.223 19 K C -1.103 175.532 176.600 0.060 0.000 0.992 19 K CA -0.663 55.660 56.287 0.060 0.000 1.024 19 K CB 0.479 32.984 32.500 0.009 0.000 1.225 19 K HN 0.684 nan 8.250 nan 0.000 0.498 20 H N 1.357 120.455 119.070 0.045 0.000 2.548 20 H HA 0.372 4.929 4.556 0.000 0.000 0.331 20 H C 0.266 175.606 175.328 0.019 0.000 1.093 20 H CA -0.901 55.168 56.048 0.034 0.000 1.367 20 H CB 0.918 30.709 29.762 0.048 0.000 1.455 20 H HN 0.152 nan 8.280 nan 0.000 0.519 21 V N 0.602 120.548 119.914 0.055 0.000 3.319 21 V HA 0.161 4.281 4.120 0.000 0.000 0.303 21 V C 0.375 176.520 176.094 0.084 0.000 1.094 21 V CA -1.074 61.230 62.300 0.005 0.000 1.106 21 V CB 0.783 32.619 31.823 0.021 0.000 1.099 21 V HN 0.842 nan 8.190 nan 0.000 0.476 22 E N 1.277 121.497 120.200 0.033 0.000 2.414 22 E HA 0.100 4.450 4.350 0.000 0.000 0.263 22 E C 0.122 176.767 176.600 0.075 0.000 1.000 22 E CA 0.764 57.202 56.400 0.064 0.000 0.914 22 E CB 0.249 29.962 29.700 0.021 0.000 0.948 22 E HN 0.873 nan 8.360 nan 0.000 0.444 23 D N 0.101 120.551 120.400 0.084 0.000 2.981 23 D HA -0.141 4.499 4.640 0.000 0.000 0.203 23 D C -0.693 175.621 176.300 0.022 0.000 1.049 23 D CA 0.588 54.611 54.000 0.038 0.000 1.003 23 D CB -0.967 39.843 40.800 0.015 0.000 1.085 23 D HN 0.152 nan 8.370 nan 0.000 0.432 24 V N 2.146 122.095 119.914 0.060 0.000 2.409 24 V HA 0.317 4.437 4.120 0.000 0.000 0.290 24 V C -1.949 174.087 176.094 -0.097 0.000 1.017 24 V CA -1.265 61.039 62.300 0.007 0.000 0.841 24 V CB 2.121 33.973 31.823 0.048 0.000 1.003 24 V HN -0.123 nan 8.190 nan 0.000 0.426 25 P HA 0.060 nan 4.420 nan 0.000 0.265 25 P C 0.673 177.811 177.300 -0.270 0.000 1.193 25 P CA 0.120 63.060 63.100 -0.266 0.000 0.765 25 P CB 1.355 32.948 31.700 -0.179 0.000 0.823 26 A N 3.580 126.169 122.820 -0.385 0.000 2.019 26 A HA -0.070 4.251 4.320 0.000 0.000 0.219 26 A C 0.728 178.393 177.584 0.135 0.000 1.164 26 A CA 1.079 53.058 52.037 -0.097 0.000 0.644 26 A CB -0.682 18.318 19.000 -0.000 0.000 0.805 26 A HN 0.589 nan 8.150 nan 0.000 0.449 27 F N -0.389 119.527 119.950 -0.057 0.000 2.536 27 F HA 0.574 5.101 4.527 0.000 0.000 0.322 27 F C -0.624 175.134 175.800 -0.069 0.000 1.144 27 F CA -0.710 57.282 58.000 -0.014 0.000 0.924 27 F CB 1.420 40.464 39.000 0.073 0.000 1.181 27 F HN 0.096 nan 8.300 nan 0.000 0.438 28 Q N 3.987 123.321 119.800 -0.776 0.000 2.377 28 Q HA 0.887 5.228 4.340 0.000 0.000 0.271 28 Q C -1.443 173.965 176.000 -0.987 0.000 1.077 28 Q CA -1.230 54.175 55.803 -0.664 0.000 0.820 28 Q CB 2.454 30.948 28.738 -0.406 0.000 1.347 28 Q HN 0.795 nan 8.270 nan 0.000 0.444 29 A N 1.777 124.159 122.820 -0.730 0.000 2.475 29 A HA 0.870 5.190 4.320 0.000 0.000 0.301 29 A C -1.734 175.411 177.584 -0.732 0.000 1.059 29 A CA -0.522 51.013 52.037 -0.837 0.000 0.710 29 A CB 1.042 19.603 19.000 -0.732 0.000 1.288 29 A HN 0.560 nan 8.150 nan 0.000 0.408 30 L N -1.239 119.580 121.223 -0.672 0.000 2.568 30 L HA 1.039 5.380 4.340 0.000 0.000 0.257 30 L C -0.288 176.285 176.870 -0.495 0.000 1.024 30 L CA -0.265 54.080 54.840 -0.826 0.000 0.854 30 L CB 1.590 43.321 42.059 -0.547 0.000 1.460 30 L HN 1.253 nan 8.230 nan 0.000 0.409 31 G N -0.014 108.413 108.800 -0.621 0.000 2.701 31 G HA2 0.675 4.636 3.960 0.000 0.000 0.300 31 G HA3 0.675 4.636 3.960 0.000 0.000 0.300 31 G C -1.582 172.896 174.900 -0.703 0.000 1.410 31 G CA -0.557 44.193 45.100 -0.583 0.000 1.014 31 G HN 0.675 nan 8.290 nan 0.000 0.509 32 S N 0.438 115.952 115.700 -0.310 0.000 2.521 32 S HA 0.611 5.082 4.470 0.000 0.000 0.295 32 S C -0.577 174.130 174.600 0.179 0.000 1.098 32 S CA -0.510 57.667 58.200 -0.039 0.000 0.999 32 S CB 1.597 64.784 63.200 -0.021 0.000 1.034 32 S HN 0.497 nan 8.310 nan 0.000 0.483 33 L N 3.702 125.071 121.223 0.243 0.000 2.305 33 L HA 0.437 4.777 4.340 0.000 0.000 0.284 33 L C 0.481 177.514 176.870 0.271 0.000 1.013 33 L CA -0.326 54.635 54.840 0.202 0.000 0.819 33 L CB 0.775 42.852 42.059 0.031 0.000 1.227 33 L HN 0.723 nan 8.230 nan 0.000 0.417 34 N N 2.055 120.908 118.700 0.256 0.000 1.241 34 N HA -0.306 4.434 4.740 0.000 0.000 0.135 34 N C 0.528 176.174 175.510 0.226 0.000 0.723 34 N CA 1.989 55.189 53.050 0.250 0.000 0.950 34 N CB -0.565 38.114 38.487 0.319 0.000 1.215 34 N HN 0.901 nan 8.380 nan 0.000 0.520 35 D N 1.747 122.313 120.400 0.277 0.000 2.328 35 D HA 0.177 4.817 4.640 0.000 0.000 0.221 35 D C 0.324 176.781 176.300 0.262 0.000 1.072 35 D CA 0.355 54.509 54.000 0.256 0.000 0.850 35 D CB -0.269 40.712 40.800 0.303 0.000 0.922 35 D HN 0.457 nan 8.370 nan 0.000 0.516 36 L N 0.320 121.724 121.223 0.302 0.000 2.362 36 L HA 0.379 4.719 4.340 0.000 0.000 0.271 36 L C -0.097 176.901 176.870 0.215 0.000 1.002 36 L CA -1.080 53.941 54.840 0.302 0.000 0.818 36 L CB 2.537 44.894 42.059 0.497 0.000 1.298 36 L HN -0.152 nan 8.230 nan 0.000 0.420 37 Q N 1.724 121.595 119.800 0.119 0.000 2.267 37 Q HA 0.232 4.572 4.340 0.000 0.000 0.255 37 Q C -0.264 175.732 176.000 -0.007 0.000 0.923 37 Q CA -0.294 55.482 55.803 -0.044 0.000 0.925 37 Q CB 0.973 29.639 28.738 -0.121 0.000 1.195 37 Q HN 0.638 nan 8.270 nan 0.000 0.417 38 F N 2.989 122.796 119.950 -0.237 0.000 2.746 38 F HA 0.417 4.944 4.527 0.000 0.000 0.313 38 F C -0.675 175.057 175.800 -0.113 0.000 1.095 38 F CA -0.801 57.003 58.000 -0.327 0.000 1.224 38 F CB 0.449 38.745 39.000 -1.174 0.000 1.060 38 F HN 0.387 nan 8.300 nan 0.000 0.584 39 F N 1.890 121.381 119.950 -0.765 0.000 2.745 39 F HA 0.783 5.310 4.527 0.000 0.000 0.316 39 F C -1.343 174.196 175.800 -0.435 0.000 1.155 39 F CA -1.766 55.891 58.000 -0.571 0.000 0.937 39 F CB 1.329 40.022 39.000 -0.511 0.000 1.361 39 F HN 0.081 nan 8.300 nan 0.000 0.472 40 R N 1.909 121.767 120.500 -1.071 0.000 2.664 40 R HA 0.641 4.981 4.340 0.000 0.000 0.266 40 R C -2.673 173.321 176.300 -0.510 0.000 1.046 40 R CA -0.951 54.551 56.100 -0.995 0.000 0.885 40 R CB 1.876 31.851 30.300 -0.543 0.000 1.254 40 R HN 1.034 nan 8.270 nan 0.000 0.465 41 Y N 2.040 122.023 120.300 -0.528 0.000 2.436 41 Y HA 0.434 4.985 4.550 0.000 0.000 0.327 41 Y C -2.114 173.666 175.900 -0.200 0.000 1.138 41 Y CA -0.612 57.371 58.100 -0.195 0.000 1.042 41 Y CB 1.984 40.478 38.460 0.057 0.000 1.302 41 Y HN 1.069 nan 8.280 nan 0.000 0.439 42 N N 0.426 118.722 118.700 -0.673 0.000 2.455 42 N HA 0.344 5.085 4.740 0.000 0.000 0.278 42 N C -0.357 174.875 175.510 -0.463 0.000 1.291 42 N CA -0.311 52.487 53.050 -0.420 0.000 0.780 42 N CB 1.613 39.922 38.487 -0.296 0.000 1.520 42 N HN 0.394 nan 8.380 nan 0.000 0.486 43 S N -1.173 114.461 115.700 -0.110 0.000 2.603 43 S HA -0.078 4.393 4.470 0.000 0.000 0.229 43 S C 1.166 175.708 174.600 -0.097 0.000 0.972 43 S CA 0.529 58.712 58.200 -0.028 0.000 0.935 43 S CB -0.338 62.921 63.200 0.099 0.000 0.769 43 S HN 0.665 nan 8.310 nan 0.000 0.536 44 K N 1.299 121.608 120.400 -0.153 0.000 2.056 44 K HA 0.032 4.353 4.320 0.000 0.000 0.205 44 K C 1.026 177.559 176.600 -0.111 0.000 1.035 44 K CA 1.135 57.355 56.287 -0.112 0.000 0.955 44 K CB -0.048 32.387 32.500 -0.108 0.000 0.769 44 K HN 0.227 nan 8.250 nan 0.000 0.447 45 D N 0.832 121.137 120.400 -0.158 0.000 2.347 45 D HA -0.015 4.625 4.640 0.000 0.000 0.213 45 D C -0.165 176.050 176.300 -0.142 0.000 0.985 45 D CA 0.286 54.209 54.000 -0.127 0.000 0.879 45 D CB 0.178 40.902 40.800 -0.127 0.000 0.919 45 D HN 0.213 nan 8.370 nan 0.000 0.526 46 R N 0.684 121.016 120.500 -0.280 0.000 3.387 46 R HA -0.157 4.184 4.340 0.000 0.000 0.254 46 R C -0.475 175.820 176.300 -0.008 0.000 1.006 46 R CA 0.704 56.637 56.100 -0.278 0.000 0.677 46 R CB -1.360 28.951 30.300 0.019 0.000 1.063 46 R HN 0.038 nan 8.270 nan 0.000 0.453 47 K N 0.514 120.860 120.400 -0.089 0.000 2.507 47 K HA 0.273 4.593 4.320 0.000 0.000 0.252 47 K C -0.289 176.473 176.600 0.270 0.000 0.943 47 K CA -0.662 55.727 56.287 0.170 0.000 0.808 47 K CB 2.119 34.665 32.500 0.077 0.000 1.142 47 K HN -0.044 nan 8.250 nan 0.000 0.426 48 S N 2.704 118.694 115.700 0.482 0.000 2.525 48 S HA 0.070 4.540 4.470 0.000 0.000 0.285 48 S C -0.161 174.522 174.600 0.139 0.000 1.283 48 S CA 0.025 58.508 58.200 0.471 0.000 1.072 48 S CB 0.201 63.737 63.200 0.561 0.000 0.867 48 S HN 0.298 nan 8.310 nan 0.000 0.492 49 Q N 3.385 123.150 119.800 -0.060 0.000 2.304 49 Q HA 0.368 4.709 4.340 0.000 0.000 0.270 49 Q C -2.518 173.150 176.000 -0.552 0.000 1.035 49 Q CA -2.145 53.459 55.803 -0.331 0.000 0.781 49 Q CB 2.292 30.915 28.738 -0.191 0.000 1.261 49 Q HN 0.380 nan 8.270 nan 0.000 0.444 50 P HA 0.096 nan 4.420 nan 0.000 0.271 50 P C -0.792 176.390 177.300 -0.197 0.000 1.233 50 P CA 0.123 62.859 63.100 -0.607 0.000 0.789 50 P CB 1.045 32.480 31.700 -0.441 0.000 0.951 51 M N -0.646 118.962 119.600 0.013 0.000 2.664 51 M HA 0.477 4.958 4.480 0.000 0.000 0.279 51 M C 0.618 177.047 176.300 0.215 0.000 1.275 51 M CA -0.185 55.146 55.300 0.053 0.000 0.829 51 M CB 2.179 34.762 32.600 -0.029 0.000 1.727 51 M HN 0.713 nan 8.290 nan 0.000 0.459 52 G N 0.608 109.486 108.800 0.131 0.000 2.574 52 G HA2 -0.286 3.674 3.960 0.000 0.000 0.282 52 G HA3 -0.286 3.674 3.960 0.000 0.000 0.282 52 G C 0.351 175.306 174.900 0.091 0.000 1.257 52 G CA 0.379 45.558 45.100 0.131 0.000 0.956 52 G HN 0.758 nan 8.290 nan 0.000 0.560 53 L N -0.694 120.516 121.223 -0.023 0.000 2.353 53 L HA -0.031 4.309 4.340 0.000 0.000 0.220 53 L C 2.551 179.323 176.870 -0.164 0.000 1.133 53 L CA 1.135 55.869 54.840 -0.178 0.000 0.798 53 L CB -0.267 41.556 42.059 -0.392 0.000 0.922 53 L HN 0.553 nan 8.230 nan 0.000 0.445 54 W N 0.443 121.770 121.300 0.046 0.000 2.961 54 W HA -0.007 4.653 4.660 0.000 0.000 0.240 54 W C 2.236 178.808 176.519 0.088 0.000 1.305 54 W CA 0.409 57.805 57.345 0.085 0.000 1.465 54 W CB -0.271 29.275 29.460 0.144 0.000 1.135 54 W HN 0.233 nan 8.180 nan 0.000 0.688 55 R N 0.045 120.660 120.500 0.192 0.000 2.189 55 R HA -0.106 4.234 4.340 0.000 0.000 0.218 55 R C 1.692 178.053 176.300 0.102 0.000 1.074 55 R CA 0.988 57.158 56.100 0.116 0.000 0.991 55 R CB -0.031 30.300 30.300 0.052 0.000 0.883 55 R HN 0.295 nan 8.270 nan 0.000 0.457 56 Q N -0.373 119.469 119.800 0.071 0.000 2.282 56 Q HA 0.139 4.480 4.340 0.000 0.000 0.206 56 Q C -0.365 175.672 176.000 0.063 0.000 0.878 56 Q CA -0.068 55.762 55.803 0.045 0.000 0.944 56 Q CB 1.298 30.032 28.738 -0.007 0.000 1.100 56 Q HN 0.001 nan 8.270 nan 0.000 0.509 57 V N 2.583 122.563 119.914 0.110 0.000 2.408 57 V HA 0.079 4.199 4.120 0.000 0.000 0.267 57 V C -0.002 176.213 176.094 0.203 0.000 1.047 57 V CA 0.047 62.434 62.300 0.145 0.000 0.937 57 V CB 0.908 32.843 31.823 0.187 0.000 0.999 57 V HN 0.170 nan 8.190 nan 0.000 0.472 58 E N 3.364 123.666 120.200 0.170 0.000 2.191 58 E HA 0.562 4.912 4.350 0.000 0.000 0.278 58 E C 0.913 177.633 176.600 0.200 0.000 0.972 58 E CA 0.088 56.585 56.400 0.161 0.000 0.804 58 E CB 1.585 31.352 29.700 0.112 0.000 1.110 58 E HN 0.929 nan 8.360 nan 0.000 0.394 59 G N 2.775 111.650 108.800 0.125 0.000 2.137 59 G HA2 -0.310 3.651 3.960 0.000 0.000 0.237 59 G HA3 -0.310 3.651 3.960 0.000 0.000 0.237 59 G C 0.480 175.330 174.900 -0.084 0.000 1.002 59 G CA 0.584 45.752 45.100 0.112 0.000 0.702 59 G HN 0.613 nan 8.290 nan 0.000 0.515 60 M N -1.007 118.406 119.600 -0.311 0.000 2.534 60 M HA 0.462 4.942 4.480 0.000 0.000 0.263 60 M C 0.514 176.430 176.300 -0.640 0.000 1.152 60 M CA 1.233 56.062 55.300 -0.785 0.000 1.145 60 M CB 0.504 32.768 32.600 -0.560 0.000 1.333 60 M HN 0.151 nan 8.290 nan 0.000 0.477 61 E N 0.428 120.216 120.200 -0.688 0.000 2.354 61 E HA 0.119 4.470 4.350 0.000 0.000 0.283 61 E C -1.677 174.399 176.600 -0.874 0.000 0.938 61 E CA -0.391 55.471 56.400 -0.896 0.000 0.777 61 E CB 1.256 29.994 29.700 -1.604 0.000 1.222 61 E HN 0.104 nan 8.360 nan 0.000 0.423 62 D N 4.399 124.502 120.400 -0.495 0.000 2.713 62 D HA 0.041 4.682 4.640 0.000 0.000 0.229 62 D C 0.338 176.543 176.300 -0.158 0.000 1.136 62 D CA -0.189 53.657 54.000 -0.258 0.000 1.010 62 D CB -0.302 40.425 40.800 -0.123 0.000 1.084 62 D HN 0.557 nan 8.370 nan 0.000 0.495 63 W N 2.079 123.402 121.300 0.039 0.000 2.255 63 W HA -0.298 4.362 4.660 0.000 0.000 0.318 63 W C 2.324 178.885 176.519 0.071 0.000 1.277 63 W CA 0.735 58.117 57.345 0.063 0.000 1.286 63 W CB -0.191 29.321 29.460 0.085 0.000 1.132 63 W HN 0.260 nan 8.180 nan 0.000 0.504 64 K N -0.360 120.196 120.400 0.259 0.000 2.113 64 K HA -0.285 4.035 4.320 0.000 0.000 0.208 64 K C 1.988 178.668 176.600 0.134 0.000 1.047 64 K CA 1.892 58.285 56.287 0.177 0.000 0.928 64 K CB -0.338 32.236 32.500 0.122 0.000 0.716 64 K HN 0.123 nan 8.250 nan 0.000 0.446 65 Q N 1.338 121.193 119.800 0.090 0.000 2.123 65 Q HA -0.127 4.213 4.340 0.000 0.000 0.196 65 Q C 1.395 177.432 176.000 0.062 0.000 0.958 65 Q CA 1.692 57.527 55.803 0.053 0.000 0.841 65 Q CB -0.188 28.555 28.738 0.009 0.000 0.915 65 Q HN 0.186 nan 8.270 nan 0.000 0.455 66 D N -0.917 119.532 120.400 0.082 0.000 2.221 66 D HA -0.119 4.521 4.640 0.000 0.000 0.204 66 D C 1.426 177.797 176.300 0.120 0.000 0.982 66 D CA 1.385 55.441 54.000 0.093 0.000 0.857 66 D CB -0.024 40.880 40.800 0.172 0.000 0.934 66 D HN 0.255 nan 8.370 nan 0.000 0.475 67 S N -0.455 115.357 115.700 0.187 0.000 2.382 67 S HA -0.137 4.333 4.470 0.000 0.000 0.228 67 S C 1.811 176.484 174.600 0.122 0.000 1.027 67 S CA 0.670 59.002 58.200 0.221 0.000 0.991 67 S CB -0.166 63.195 63.200 0.268 0.000 0.823 67 S HN 0.333 nan 8.310 nan 0.000 0.469 68 Q N 0.552 120.403 119.800 0.085 0.000 2.172 68 Q HA 0.077 4.417 4.340 0.000 0.000 0.200 68 Q C 2.247 178.247 176.000 -0.000 0.000 0.964 68 Q CA 0.628 56.460 55.803 0.048 0.000 0.855 68 Q CB -0.637 28.125 28.738 0.039 0.000 0.918 68 Q HN 0.454 nan 8.270 nan 0.000 0.444 69 L N 1.213 122.426 121.223 -0.015 0.000 2.005 69 L HA -0.181 4.160 4.340 0.000 0.000 0.207 69 L C 2.095 178.916 176.870 -0.081 0.000 1.072 69 L CA 1.801 56.613 54.840 -0.048 0.000 0.744 69 L CB -0.672 41.360 42.059 -0.045 0.000 0.895 69 L HN 0.051 nan 8.230 nan 0.000 0.433 70 Q N 0.395 120.106 119.800 -0.148 0.000 2.096 70 Q HA -0.251 4.090 4.340 0.000 0.000 0.204 70 Q C 2.221 178.051 176.000 -0.284 0.000 0.982 70 Q CA 1.935 57.538 55.803 -0.334 0.000 0.850 70 Q CB -0.530 27.615 28.738 -0.988 0.000 0.901 70 Q HN 0.590 nan 8.270 nan 0.000 0.422 71 K N 0.281 120.586 120.400 -0.157 0.000 2.211 71 K HA -0.097 4.223 4.320 0.000 0.000 0.204 71 K C 1.999 178.574 176.600 -0.041 0.000 1.047 71 K CA 1.149 57.439 56.287 0.005 0.000 0.935 71 K CB -0.113 32.437 32.500 0.083 0.000 0.728 71 K HN 0.181 nan 8.250 nan 0.000 0.452 72 A N 1.472 124.258 122.820 -0.057 0.000 1.874 72 A HA -0.080 4.241 4.320 0.000 0.000 0.214 72 A C 2.009 179.547 177.584 -0.075 0.000 1.189 72 A CA 0.746 52.745 52.037 -0.063 0.000 0.615 72 A CB -0.142 18.817 19.000 -0.068 0.000 0.830 72 A HN 0.081 nan 8.150 nan 0.000 0.443 73 R N 0.037 120.504 120.500 -0.055 0.000 2.091 73 R HA -0.169 4.171 4.340 0.000 0.000 0.238 73 R C 2.079 178.373 176.300 -0.010 0.000 1.136 73 R CA 1.565 57.668 56.100 0.006 0.000 0.959 73 R CB -0.856 29.553 30.300 0.182 0.000 0.856 73 R HN 0.827 nan 8.270 nan 0.000 0.437 74 E N 0.921 120.991 120.200 -0.216 0.000 2.085 74 E HA -0.199 4.151 4.350 0.000 0.000 0.194 74 E C 1.091 177.496 176.600 -0.324 0.000 0.994 74 E CA 1.512 57.468 56.400 -0.741 0.000 0.801 74 E CB 0.063 29.324 29.700 -0.733 0.000 0.743 74 E HN 0.233 nan 8.360 nan 0.000 0.453 75 D N 0.213 120.523 120.400 -0.149 0.000 2.178 75 D HA -0.118 4.522 4.640 0.000 0.000 0.202 75 D C 2.018 178.300 176.300 -0.031 0.000 0.974 75 D CA 0.866 54.826 54.000 -0.066 0.000 0.841 75 D CB -0.054 40.720 40.800 -0.044 0.000 0.953 75 D HN 0.370 nan 8.370 nan 0.000 0.478 76 I N -0.319 120.233 120.570 -0.031 0.000 2.500 76 I HA -0.149 4.021 4.170 0.000 0.000 0.252 76 I C 2.149 178.291 176.117 0.041 0.000 1.142 76 I CA 0.241 61.526 61.300 -0.026 0.000 1.451 76 I CB -0.125 37.814 38.000 -0.101 0.000 1.093 76 I HN -0.141 nan 8.210 nan 0.000 0.430 77 F N 1.645 121.581 119.950 -0.024 0.000 2.075 77 F HA -0.251 4.276 4.527 0.000 0.000 0.297 77 F C 2.576 178.448 175.800 0.120 0.000 1.113 77 F CA 1.704 59.775 58.000 0.117 0.000 1.218 77 F CB -0.014 39.151 39.000 0.274 0.000 0.984 77 F HN -0.087 nan 8.300 nan 0.000 0.472 78 M N -0.176 119.591 119.600 0.279 0.000 2.229 78 M HA -0.177 4.304 4.480 0.000 0.000 0.264 78 M C 2.091 178.445 176.300 0.090 0.000 1.063 78 M CA 1.334 56.764 55.300 0.217 0.000 1.114 78 M CB -1.516 31.187 32.600 0.171 0.000 1.387 78 M HN 0.318 nan 8.290 nan 0.000 0.420 79 E N 0.181 120.406 120.200 0.042 0.000 2.077 79 E HA -0.150 4.200 4.350 0.000 0.000 0.193 79 E C 1.665 178.248 176.600 -0.027 0.000 0.989 79 E CA 1.635 58.041 56.400 0.011 0.000 0.800 79 E CB 0.221 29.922 29.700 0.002 0.000 0.746 79 E HN 0.424 nan 8.360 nan 0.000 0.452 80 T N 1.515 116.033 114.554 -0.061 0.000 2.746 80 T HA -0.167 4.183 4.350 0.000 0.000 0.267 80 T C 1.732 176.321 174.700 -0.186 0.000 1.039 80 T CA 1.058 63.070 62.100 -0.146 0.000 1.142 80 T CB -0.232 68.522 68.868 -0.190 0.000 0.866 80 T HN 0.111 nan 8.240 nan 0.000 0.444 81 L N 1.347 122.496 121.223 -0.123 0.000 2.046 81 L HA 0.061 4.402 4.340 0.000 0.000 0.208 81 L C 2.280 179.158 176.870 0.013 0.000 1.077 81 L CA 1.804 56.624 54.840 -0.034 0.000 0.747 81 L CB -0.617 41.515 42.059 0.122 0.000 0.896 81 L HN 0.072 nan 8.230 nan 0.000 0.432 82 K N -0.536 119.880 120.400 0.027 0.000 2.009 82 K HA -0.212 4.108 4.320 0.000 0.000 0.210 82 K C 1.733 178.336 176.600 0.004 0.000 1.049 82 K CA 1.944 58.255 56.287 0.040 0.000 0.929 82 K CB -0.192 32.330 32.500 0.037 0.000 0.714 82 K HN 0.408 nan 8.250 nan 0.000 0.440 83 D N 0.623 120.997 120.400 -0.043 0.000 2.182 83 D HA -0.166 4.474 4.640 0.000 0.000 0.201 83 D C 1.931 178.183 176.300 -0.080 0.000 0.986 83 D CA 1.084 55.044 54.000 -0.066 0.000 0.847 83 D CB -0.189 40.542 40.800 -0.114 0.000 0.942 83 D HN 0.330 nan 8.370 nan 0.000 0.467 84 I N 0.488 120.971 120.570 -0.145 0.000 2.163 84 I HA -0.215 3.955 4.170 0.000 0.000 0.240 84 I C 2.459 178.570 176.117 -0.009 0.000 1.081 84 I CA 0.641 61.816 61.300 -0.209 0.000 1.353 84 I CB -0.291 37.374 38.000 -0.557 0.000 1.054 84 I HN -0.126 nan 8.210 nan 0.000 0.407 85 V N 0.624 120.561 119.914 0.038 0.000 2.392 85 V HA -0.279 3.842 4.120 0.000 0.000 0.249 85 V C 2.435 178.592 176.094 0.105 0.000 1.059 85 V CA 1.876 64.242 62.300 0.110 0.000 1.051 85 V CB -0.651 31.278 31.823 0.176 0.000 0.658 85 V HN 0.373 nan 8.190 nan 0.000 0.455 86 E N -0.503 119.734 120.200 0.062 0.000 2.023 86 E HA -0.254 4.096 4.350 0.000 0.000 0.196 86 E C 2.043 178.647 176.600 0.008 0.000 1.003 86 E CA 1.827 58.247 56.400 0.034 0.000 0.809 86 E CB -0.511 29.198 29.700 0.016 0.000 0.755 86 E HN 0.672 nan 8.360 nan 0.000 0.449 87 Y N -0.262 119.954 120.300 -0.141 0.000 2.069 87 Y HA -0.319 4.231 4.550 0.000 0.000 0.278 87 Y C 1.589 177.320 175.900 -0.283 0.000 1.175 87 Y CA 2.015 59.959 58.100 -0.260 0.000 1.134 87 Y CB -0.493 37.716 38.460 -0.418 0.000 0.965 87 Y HN 0.194 nan 8.280 nan 0.000 0.498 88 Y N 0.994 121.278 120.300 -0.026 0.000 2.553 88 Y HA 0.036 4.586 4.550 0.000 0.000 0.303 88 Y C 0.647 176.500 175.900 -0.078 0.000 1.194 88 Y CA 0.452 58.503 58.100 -0.081 0.000 1.305 88 Y CB -0.378 38.099 38.460 0.028 0.000 1.045 88 Y HN 0.028 nan 8.280 nan 0.000 0.514 89 K N 1.297 121.708 120.400 0.017 0.000 3.278 89 K HA -0.277 4.043 4.320 0.000 0.000 0.270 89 K C -0.815 175.835 176.600 0.083 0.000 0.955 89 K CA 1.225 57.525 56.287 0.022 0.000 0.723 89 K CB -1.211 31.275 32.500 -0.024 0.000 1.382 89 K HN 0.387 nan 8.250 nan 0.000 0.461 90 D N -0.450 120.029 120.400 0.132 0.000 2.846 90 D HA 0.102 4.743 4.640 0.000 0.000 0.279 90 D C 0.565 177.004 176.300 0.232 0.000 1.222 90 D CA 0.040 54.147 54.000 0.178 0.000 0.769 90 D CB 0.540 41.479 40.800 0.231 0.000 1.299 90 D HN 0.096 nan 8.370 nan 0.000 0.537 91 S N -0.741 115.053 115.700 0.157 0.000 2.603 91 S HA -0.073 4.397 4.470 0.000 0.000 0.220 91 S C 1.758 176.428 174.600 0.116 0.000 0.967 91 S CA 0.664 58.955 58.200 0.153 0.000 0.920 91 S CB -0.185 63.077 63.200 0.103 0.000 0.773 91 S HN 0.402 nan 8.310 nan 0.000 0.529 92 T N -1.555 113.059 114.554 0.099 0.000 3.067 92 T HA 0.324 4.674 4.350 0.000 0.000 0.257 92 T C 1.045 175.759 174.700 0.023 0.000 1.105 92 T CA 0.332 62.463 62.100 0.053 0.000 1.104 92 T CB -0.378 68.515 68.868 0.043 0.000 0.925 92 T HN 0.402 nan 8.240 nan 0.000 0.498 93 G N 0.718 109.538 108.800 0.034 0.000 2.547 93 G HA2 0.458 4.419 3.960 0.000 0.000 0.291 93 G HA3 0.458 4.419 3.960 0.000 0.000 0.291 93 G C -0.818 173.895 174.900 -0.312 0.000 1.211 93 G CA -0.641 44.380 45.100 -0.132 0.000 0.950 93 G HN 0.309 nan 8.290 nan 0.000 0.504 94 S N -0.131 115.305 115.700 -0.440 0.000 2.461 94 S HA 0.439 4.909 4.470 0.000 0.000 0.322 94 S C -0.426 173.879 174.600 -0.493 0.000 1.063 94 S CA -0.842 57.160 58.200 -0.331 0.000 1.120 94 S CB -0.319 62.789 63.200 -0.153 0.000 0.968 94 S HN 0.545 nan 8.310 nan 0.000 0.467 95 H N 2.007 121.104 119.070 0.046 0.000 2.676 95 H HA 0.708 5.264 4.556 0.000 0.000 0.352 95 H C -0.516 174.835 175.328 0.039 0.000 1.193 95 H CA -0.747 55.301 56.048 0.001 0.000 1.243 95 H CB 1.723 31.520 29.762 0.060 0.000 1.751 95 H HN 0.448 nan 8.280 nan 0.000 0.567 96 V N 1.969 121.948 119.914 0.108 0.000 2.841 96 V HA 0.407 4.527 4.120 0.000 0.000 0.310 96 V C -1.593 174.631 176.094 0.217 0.000 1.090 96 V CA -0.743 61.651 62.300 0.158 0.000 0.930 96 V CB 2.523 34.406 31.823 0.100 0.000 1.014 96 V HN 0.478 nan 8.190 nan 0.000 0.425 97 L N 5.236 126.685 121.223 0.377 0.000 2.406 97 L HA 0.680 5.021 4.340 0.000 0.000 0.272 97 L C -0.600 176.685 176.870 0.692 0.000 0.980 97 L CA 0.227 55.353 54.840 0.476 0.000 0.831 97 L CB 1.925 44.189 42.059 0.342 0.000 1.253 97 L HN 0.803 nan 8.230 nan 0.000 0.406 98 Q N 2.521 122.711 119.800 0.651 0.000 2.309 98 Q HA 0.836 5.176 4.340 0.000 0.000 0.264 98 Q C -0.537 175.955 176.000 0.820 0.000 1.008 98 Q CA -0.567 55.634 55.803 0.664 0.000 0.853 98 Q CB 2.322 31.315 28.738 0.425 0.000 1.314 98 Q HN 0.863 nan 8.270 nan 0.000 0.448 99 G N 1.220 110.475 108.800 0.757 0.000 2.571 99 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 99 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 99 G C -1.655 173.534 174.900 0.482 0.000 1.314 99 G CA -0.618 44.782 45.100 0.500 0.000 0.975 99 G HN 0.485 nan 8.290 nan 0.000 0.485 100 R N 0.556 121.323 120.500 0.445 0.000 2.533 100 R HA 0.696 5.036 4.340 0.000 0.000 0.288 100 R C -1.626 175.072 176.300 0.664 0.000 1.039 100 R CA -0.800 55.598 56.100 0.497 0.000 0.909 100 R CB 1.219 31.788 30.300 0.448 0.000 1.195 100 R HN 0.718 nan 8.270 nan 0.000 0.438 101 F N 1.123 121.359 119.950 0.477 0.000 2.668 101 F HA 0.922 5.449 4.527 0.000 0.000 0.309 101 F C -0.521 175.393 175.800 0.189 0.000 1.117 101 F CA -0.235 57.928 58.000 0.272 0.000 0.951 101 F CB 1.635 40.444 39.000 -0.318 0.000 1.323 101 F HN 0.776 nan 8.300 nan 0.000 0.451 102 G N -0.428 108.119 108.800 -0.422 0.000 2.333 102 G HA2 0.534 4.494 3.960 0.000 0.000 0.288 102 G HA3 0.534 4.494 3.960 0.000 0.000 0.288 102 G C -1.607 172.774 174.900 -0.864 0.000 1.286 102 G CA -0.244 44.589 45.100 -0.445 0.000 0.865 102 G HN 2.037 nan 8.290 nan 0.000 0.506 103 C N -1.440 117.607 119.300 -0.423 0.000 3.336 103 C HA 1.010 5.470 4.460 0.000 0.000 0.339 103 C C -1.000 173.981 174.990 -0.015 0.000 1.468 103 C CA -0.260 58.602 59.018 -0.261 0.000 1.287 103 C CB 1.165 28.786 27.740 -0.198 0.000 1.682 103 C HN 1.526 nan 8.230 nan 0.000 0.451 104 E N 0.825 121.051 120.200 0.044 0.000 2.392 104 E HA 0.778 5.128 4.350 0.000 0.000 0.279 104 E C -1.247 175.407 176.600 0.089 0.000 0.964 104 E CA -0.842 55.622 56.400 0.107 0.000 0.777 104 E CB 2.007 31.806 29.700 0.164 0.000 1.249 104 E HN 1.125 nan 8.360 nan 0.000 0.449 105 I N -1.579 119.062 120.570 0.119 0.000 2.957 105 I HA 0.757 4.927 4.170 0.000 0.000 0.310 105 I C -0.989 175.206 176.117 0.130 0.000 1.063 105 I CA -0.931 60.435 61.300 0.110 0.000 1.033 105 I CB 2.284 40.350 38.000 0.110 0.000 1.230 105 I HN 0.775 nan 8.210 nan 0.000 0.447 106 E N 3.026 123.287 120.200 0.102 0.000 2.313 106 E HA 0.326 4.677 4.350 0.000 0.000 0.280 106 E C -1.170 175.477 176.600 0.077 0.000 0.898 106 E CA -0.522 55.927 56.400 0.083 0.000 0.803 106 E CB 0.970 30.701 29.700 0.051 0.000 1.286 106 E HN 0.914 nan 8.360 nan 0.000 0.401 107 N N 4.651 123.407 118.700 0.094 0.000 2.780 107 N HA -0.251 4.489 4.740 0.000 0.000 0.248 107 N C -0.136 175.419 175.510 0.075 0.000 1.102 107 N CA 0.596 53.692 53.050 0.078 0.000 0.697 107 N CB -0.922 37.595 38.487 0.050 0.000 1.028 107 N HN 0.836 nan 8.380 nan 0.000 0.554 108 N N -0.163 118.595 118.700 0.096 0.000 2.741 108 N HA -0.222 4.518 4.740 0.000 0.000 0.251 108 N C -1.411 174.128 175.510 0.048 0.000 1.112 108 N CA 1.239 54.330 53.050 0.067 0.000 0.750 108 N CB -0.373 38.144 38.487 0.050 0.000 1.119 108 N HN 0.387 nan 8.380 nan 0.000 0.561 109 R N 0.959 121.491 120.500 0.054 0.000 2.409 109 R HA 0.270 4.611 4.340 0.000 0.000 0.313 109 R C -0.284 176.042 176.300 0.043 0.000 0.953 109 R CA -0.528 55.596 56.100 0.040 0.000 0.849 109 R CB 1.429 31.751 30.300 0.037 0.000 1.171 109 R HN 0.104 nan 8.270 nan 0.000 0.458 110 S N 1.487 117.205 115.700 0.030 0.000 2.673 110 S HA -0.062 4.409 4.470 0.000 0.000 0.308 110 S C 1.208 175.831 174.600 0.039 0.000 1.246 110 S CA 0.364 58.581 58.200 0.027 0.000 1.077 110 S CB 0.297 63.502 63.200 0.008 0.000 0.814 110 S HN 0.705 nan 8.310 nan 0.000 0.503 111 S N 1.640 117.372 115.700 0.053 0.000 2.666 111 S HA 0.506 4.977 4.470 0.000 0.000 0.239 111 S C 0.498 175.146 174.600 0.079 0.000 1.031 111 S CA -0.021 58.215 58.200 0.061 0.000 1.015 111 S CB 0.663 63.901 63.200 0.064 0.000 0.981 111 S HN 0.888 nan 8.310 nan 0.000 0.547 112 G N -0.129 108.721 108.800 0.084 0.000 2.623 112 G HA2 0.740 4.701 3.960 0.000 0.000 0.290 112 G HA3 0.740 4.701 3.960 0.000 0.000 0.290 112 G C -1.691 173.258 174.900 0.083 0.000 1.437 112 G CA -0.252 44.922 45.100 0.123 0.000 0.798 112 G HN 1.074 nan 8.290 nan 0.000 0.488 113 A N -0.460 122.436 122.820 0.127 0.000 2.565 113 A HA 0.848 5.168 4.320 0.000 0.000 0.298 113 A C -1.406 176.290 177.584 0.188 0.000 1.062 113 A CA -0.562 51.482 52.037 0.012 0.000 0.723 113 A CB 0.724 19.752 19.000 0.048 0.000 1.282 113 A HN 2.203 nan 8.150 nan 0.000 0.400 114 F N -1.058 119.051 119.950 0.265 0.000 2.641 114 F HA 0.900 5.427 4.527 0.000 0.000 0.308 114 F C -1.515 174.579 175.800 0.490 0.000 1.105 114 F CA -1.336 56.863 58.000 0.332 0.000 0.964 114 F CB 1.323 40.486 39.000 0.273 0.000 1.294 114 F HN 0.716 nan 8.300 nan 0.000 0.442 115 W N 4.423 126.024 121.300 0.501 0.000 3.028 115 W HA 0.509 5.169 4.660 0.000 0.000 0.315 115 W C -2.078 174.704 176.519 0.439 0.000 1.062 115 W CA -1.285 56.334 57.345 0.457 0.000 1.226 115 W CB 1.817 31.476 29.460 0.332 0.000 1.100 115 W HN 0.878 nan 8.180 nan 0.000 0.364 116 K N 4.150 124.951 120.400 0.668 0.000 2.464 116 K HA 0.586 4.906 4.320 0.000 0.000 0.253 116 K C -1.808 174.873 176.600 0.134 0.000 0.933 116 K CA -0.523 56.007 56.287 0.404 0.000 0.801 116 K CB 2.239 34.891 32.500 0.252 0.000 1.271 116 K HN 0.152 nan 8.250 nan 0.000 0.430 117 Y N 1.514 121.968 120.300 0.256 0.000 2.429 117 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 117 Y C -0.960 174.966 175.900 0.043 0.000 1.004 117 Y CA -0.563 57.719 58.100 0.302 0.000 1.075 117 Y CB 1.488 40.206 38.460 0.431 0.000 1.214 117 Y HN 0.381 nan 8.280 nan 0.000 0.455 118 Y N 1.579 122.209 120.300 0.549 0.000 2.409 118 Y HA 0.403 4.953 4.550 0.000 0.000 0.343 118 Y C -1.134 175.003 175.900 0.395 0.000 0.973 118 Y CA -1.388 56.972 58.100 0.433 0.000 1.064 118 Y CB 1.482 40.124 38.460 0.304 0.000 1.207 118 Y HN 0.537 nan 8.280 nan 0.000 0.452 119 Y N 3.602 124.106 120.300 0.340 0.000 2.345 119 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 119 Y C -0.112 175.892 175.900 0.173 0.000 0.959 119 Y CA -1.367 56.829 58.100 0.160 0.000 1.204 119 Y CB 0.714 39.160 38.460 -0.023 0.000 1.135 119 Y HN 0.792 nan 8.280 nan 0.000 0.477 120 D N 4.585 124.780 120.400 -0.340 0.000 2.837 120 D HA -0.201 4.439 4.640 0.000 0.000 0.230 120 D C 1.221 177.496 176.300 -0.042 0.000 1.152 120 D CA 1.999 55.830 54.000 -0.281 0.000 0.736 120 D CB -1.150 39.358 40.800 -0.487 0.000 1.084 120 D HN 1.233 nan 8.370 nan 0.000 0.429 121 G N -1.412 107.434 108.800 0.077 0.000 2.268 121 G HA2 -0.375 3.586 3.960 0.000 0.000 0.240 121 G HA3 -0.375 3.586 3.960 0.000 0.000 0.240 121 G C 0.438 175.461 174.900 0.206 0.000 1.010 121 G CA 0.736 45.902 45.100 0.111 0.000 0.618 121 G HN 0.466 nan 8.290 nan 0.000 0.516 122 K N 1.658 122.201 120.400 0.238 0.000 2.118 122 K HA 0.528 4.848 4.320 0.000 0.000 0.264 122 K C -0.148 176.691 176.600 0.399 0.000 1.000 122 K CA -0.584 55.867 56.287 0.274 0.000 0.929 122 K CB 0.633 33.275 32.500 0.237 0.000 1.021 122 K HN 0.134 nan 8.250 nan 0.000 0.463 123 D N 1.197 121.777 120.400 0.301 0.000 2.458 123 D HA -0.059 4.581 4.640 0.000 0.000 0.243 123 D C 0.030 176.554 176.300 0.374 0.000 1.146 123 D CA 0.386 54.517 54.000 0.218 0.000 0.877 123 D CB 0.412 41.141 40.800 -0.119 0.000 1.176 123 D HN 0.479 nan 8.370 nan 0.000 0.461 124 Y N 2.906 123.370 120.300 0.272 0.000 2.447 124 Y HA 0.391 4.942 4.550 0.001 0.000 0.286 124 Y C 0.203 176.253 175.900 0.250 0.000 1.153 124 Y CA 0.202 58.459 58.100 0.262 0.000 1.241 124 Y CB 0.722 39.309 38.460 0.211 0.000 1.284 124 Y HN 0.407 nan 8.280 nan 0.000 0.520 125 I N 0.910 121.620 120.570 0.233 0.000 2.842 125 I HA 0.258 4.428 4.170 0.000 0.000 0.297 125 I C -2.017 174.365 176.117 0.441 0.000 1.380 125 I CA -0.679 60.647 61.300 0.044 0.000 1.018 125 I CB 2.256 40.090 38.000 -0.277 0.000 1.311 125 I HN 0.381 nan 8.210 nan 0.000 0.439 126 E N 5.299 125.740 120.200 0.402 0.000 2.390 126 E HA 0.375 4.725 4.350 0.000 0.000 0.277 126 E C -1.995 174.802 176.600 0.328 0.000 0.939 126 E CA -0.744 55.964 56.400 0.513 0.000 0.769 126 E CB 2.507 32.493 29.700 0.477 0.000 1.251 126 E HN 0.351 nan 8.360 nan 0.000 0.450 127 F N 2.658 122.505 119.950 -0.171 0.000 2.404 127 F HA 0.411 4.938 4.527 0.001 0.000 0.339 127 F C -0.432 175.187 175.800 -0.301 0.000 1.105 127 F CA -0.769 56.778 58.000 -0.755 0.000 1.087 127 F CB 1.405 39.392 39.000 -1.690 0.000 1.143 127 F HN 0.543 nan 8.300 nan 0.000 0.491 128 N N 5.788 123.869 118.700 -1.032 0.000 2.621 128 N HA 0.089 4.829 4.740 0.000 0.000 0.237 128 N C 0.359 175.261 175.510 -1.013 0.000 0.997 128 N CA -0.351 52.289 53.050 -0.683 0.000 0.918 128 N CB 0.920 39.169 38.487 -0.397 0.000 1.122 128 N HN 0.843 nan 8.380 nan 0.000 0.510 129 K N 1.349 121.326 120.400 -0.706 0.000 2.585 129 K HA -0.086 4.234 4.320 0.000 0.000 0.194 129 K C 0.990 177.465 176.600 -0.209 0.000 1.037 129 K CA 0.998 57.061 56.287 -0.374 0.000 0.964 129 K CB 0.390 32.938 32.500 0.080 0.000 0.787 129 K HN 0.476 nan 8.250 nan 0.000 0.488 130 E N 1.206 121.276 120.200 -0.218 0.000 2.190 130 E HA -0.010 4.340 4.350 0.000 0.000 0.191 130 E C 1.799 178.323 176.600 -0.126 0.000 0.978 130 E CA 0.163 56.490 56.400 -0.122 0.000 0.839 130 E CB 0.082 29.731 29.700 -0.085 0.000 0.787 130 E HN 0.379 nan 8.360 nan 0.000 0.473 131 I N 2.032 122.488 120.570 -0.190 0.000 2.113 131 I HA -0.093 4.077 4.170 0.000 0.000 0.238 131 I C -0.929 175.126 176.117 -0.103 0.000 1.070 131 I CA 0.540 61.752 61.300 -0.145 0.000 1.332 131 I CB -1.157 36.737 38.000 -0.177 0.000 1.044 131 I HN 0.177 nan 8.210 nan 0.000 0.402 132 P HA 0.553 nan 4.420 nan 0.000 0.296 132 P C -1.183 175.996 177.300 -0.203 0.000 1.301 132 P CA -0.046 62.911 63.100 -0.239 0.000 0.862 132 P CB 2.565 34.231 31.700 -0.057 0.000 1.046 133 A N 1.862 124.412 122.820 -0.450 0.000 2.522 133 A HA 0.529 4.849 4.320 0.000 0.000 0.291 133 A C -2.136 175.257 177.584 -0.318 0.000 1.039 133 A CA -0.870 51.062 52.037 -0.175 0.000 0.643 133 A CB 0.290 19.247 19.000 -0.071 0.000 1.310 133 A HN 0.432 nan 8.150 nan 0.000 0.436 134 W N 0.272 121.588 121.300 0.028 0.000 2.376 134 W HA 0.553 5.213 4.660 0.000 0.000 0.322 134 W C -0.158 176.250 176.519 -0.186 0.000 1.160 134 W CA -0.192 57.151 57.345 -0.003 0.000 1.218 134 W CB 1.660 31.143 29.460 0.038 0.000 1.205 134 W HN 0.433 nan 8.180 nan 0.000 0.559 135 V N 5.576 125.445 119.914 -0.075 0.000 2.370 135 V HA 0.376 4.497 4.120 0.000 0.000 0.283 135 V C -1.899 173.810 176.094 -0.642 0.000 1.023 135 V CA -2.104 59.980 62.300 -0.359 0.000 0.857 135 V CB 1.316 32.875 31.823 -0.440 0.000 0.985 135 V HN 0.275 nan 8.190 nan 0.000 0.443 136 P HA 0.444 nan 4.420 nan 0.000 0.294 136 P C -0.578 176.347 177.300 -0.625 0.000 1.294 136 P CA -0.373 62.364 63.100 -0.606 0.000 0.827 136 P CB 1.589 33.032 31.700 -0.427 0.000 0.992 137 F N -0.333 119.502 119.950 -0.191 0.000 2.724 137 F HA 0.266 4.793 4.527 0.000 0.000 0.306 137 F C 0.943 176.691 175.800 -0.087 0.000 1.100 137 F CA 0.117 58.062 58.000 -0.093 0.000 1.255 137 F CB 0.477 39.462 39.000 -0.025 0.000 1.072 137 F HN 0.191 nan 8.300 nan 0.000 0.589 138 D N 1.306 121.673 120.400 -0.056 0.000 2.481 138 D HA 0.212 4.852 4.640 0.000 0.000 0.244 138 D C -1.948 174.258 176.300 -0.156 0.000 1.057 138 D CA -2.192 51.797 54.000 -0.017 0.000 0.848 138 D CB 2.847 43.710 40.800 0.104 0.000 1.388 138 D HN -0.200 nan 8.370 nan 0.000 0.475 139 P HA -0.163 nan 4.420 nan 0.000 0.217 139 P C 0.896 177.893 177.300 -0.505 0.000 1.148 139 P CA 1.096 64.083 63.100 -0.188 0.000 0.834 139 P CB 0.231 31.920 31.700 -0.020 0.000 0.783 140 A N -0.137 122.312 122.820 -0.618 0.000 2.123 140 A HA 0.243 4.563 4.320 0.000 0.000 0.214 140 A C 2.377 179.632 177.584 -0.548 0.000 1.152 140 A CA 1.071 52.571 52.037 -0.894 0.000 0.728 140 A CB -1.073 17.457 19.000 -0.784 0.000 0.814 140 A HN 0.205 nan 8.150 nan 0.000 0.464 141 A N -0.304 122.140 122.820 -0.626 0.000 2.070 141 A HA -0.187 4.134 4.320 0.000 0.000 0.220 141 A C 2.016 179.218 177.584 -0.636 0.000 1.159 141 A CA 1.468 52.939 52.037 -0.943 0.000 0.656 141 A CB -0.454 17.848 19.000 -1.164 0.000 0.800 141 A HN 0.647 nan 8.150 nan 0.000 0.453 142 Q N -0.528 118.979 119.800 -0.488 0.000 2.096 142 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 142 Q C 1.912 177.697 176.000 -0.359 0.000 0.982 142 Q CA 1.406 56.988 55.803 -0.369 0.000 0.850 142 Q CB -0.273 28.292 28.738 -0.288 0.000 0.901 142 Q HN 0.648 nan 8.270 nan 0.000 0.422 143 I N 0.263 120.595 120.570 -0.396 0.000 2.233 143 I HA -0.177 3.993 4.170 0.000 0.000 0.243 143 I C 2.193 178.056 176.117 -0.422 0.000 1.093 143 I CA 1.319 62.416 61.300 -0.338 0.000 1.380 143 I CB -1.561 36.254 38.000 -0.309 0.000 1.067 143 I HN 0.182 nan 8.210 nan 0.000 0.413 144 T N 1.267 115.476 114.554 -0.575 0.000 2.665 144 T HA -0.265 4.086 4.350 0.000 0.000 0.268 144 T C 1.961 176.040 174.700 -1.035 0.000 1.035 144 T CA 1.935 63.481 62.100 -0.924 0.000 1.151 144 T CB -0.259 67.938 68.868 -1.118 0.000 0.862 144 T HN 0.315 nan 8.240 nan 0.000 0.438 145 K N 0.657 120.607 120.400 -0.750 0.000 2.063 145 K HA -0.219 4.102 4.320 0.000 0.000 0.208 145 K C 2.484 178.931 176.600 -0.255 0.000 1.048 145 K CA 1.601 57.600 56.287 -0.480 0.000 0.928 145 K CB -0.142 32.179 32.500 -0.298 0.000 0.713 145 K HN 0.232 nan 8.250 nan 0.000 0.442 146 Q N 0.996 120.648 119.800 -0.246 0.000 2.061 146 Q HA -0.172 4.169 4.340 0.000 0.000 0.204 146 Q C 1.704 177.660 176.000 -0.073 0.000 0.984 146 Q CA 2.127 57.850 55.803 -0.133 0.000 0.846 146 Q CB 0.112 28.763 28.738 -0.145 0.000 0.902 146 Q HN 0.255 nan 8.270 nan 0.000 0.421 147 K N -1.096 119.223 120.400 -0.136 0.000 2.057 147 K HA -0.130 4.190 4.320 0.000 0.000 0.206 147 K C 1.440 178.144 176.600 0.174 0.000 1.050 147 K CA 1.149 57.427 56.287 -0.015 0.000 0.935 147 K CB -0.125 32.324 32.500 -0.084 0.000 0.715 147 K HN 0.351 nan 8.250 nan 0.000 0.439 148 W N 1.570 122.759 121.300 -0.184 0.000 3.077 148 W HA 0.033 4.693 4.660 0.000 0.000 0.245 148 W C 0.335 176.907 176.519 0.090 0.000 1.316 148 W CA 0.302 57.517 57.345 -0.217 0.000 1.537 148 W CB -0.186 28.920 29.460 -0.591 0.000 1.131 148 W HN 0.148 nan 8.180 nan 0.000 0.695 149 E N -1.184 119.224 120.200 0.347 0.000 2.876 149 E HA 0.228 4.578 4.350 0.000 0.000 0.208 149 E C 1.634 178.326 176.600 0.154 0.000 0.981 149 E CA -0.006 56.577 56.400 0.304 0.000 1.174 149 E CB 0.566 30.395 29.700 0.216 0.000 1.047 149 E HN -0.021 nan 8.360 nan 0.000 0.477 150 A N 1.009 123.948 122.820 0.197 0.000 2.015 150 A HA -0.083 4.237 4.320 0.000 0.000 0.219 150 A C 0.909 178.379 177.584 -0.190 0.000 1.163 150 A CA 1.085 53.141 52.037 0.031 0.000 0.646 150 A CB 0.199 19.270 19.000 0.119 0.000 0.806 150 A HN 0.029 nan 8.150 nan 0.000 0.448 151 E N -1.494 118.351 120.200 -0.592 0.000 2.222 151 E HA 0.320 4.671 4.350 0.000 0.000 0.267 151 E C -2.269 174.036 176.600 -0.493 0.000 0.884 151 E CA -2.286 53.697 56.400 -0.693 0.000 0.764 151 E CB 1.290 30.326 29.700 -1.107 0.000 1.169 151 E HN -0.089 nan 8.360 nan 0.000 0.413 152 P HA -0.188 nan 4.420 nan 0.000 0.218 152 P C 1.284 178.540 177.300 -0.074 0.000 1.146 152 P CA 0.909 63.942 63.100 -0.111 0.000 0.820 152 P CB 0.326 31.979 31.700 -0.080 0.000 0.778 153 V N -2.073 117.761 119.914 -0.133 0.000 2.427 153 V HA -0.260 3.861 4.120 0.000 0.000 0.248 153 V C 2.077 178.265 176.094 0.155 0.000 1.051 153 V CA 1.588 63.888 62.300 -0.001 0.000 1.048 153 V CB -1.571 30.260 31.823 0.015 0.000 0.666 153 V HN 0.034 nan 8.190 nan 0.000 0.456 154 Y N 1.323 121.642 120.300 0.031 0.000 2.102 154 Y HA -0.240 4.311 4.550 0.000 0.000 0.280 154 Y C 2.750 178.684 175.900 0.057 0.000 1.178 154 Y CA 1.545 59.666 58.100 0.035 0.000 1.146 154 Y CB -1.643 36.849 38.460 0.052 0.000 0.968 154 Y HN 0.342 nan 8.280 nan 0.000 0.504 155 V N -1.564 118.512 119.914 0.270 0.000 3.041 155 V HA -0.162 3.958 4.120 0.000 0.000 0.260 155 V C 1.733 177.932 176.094 0.175 0.000 1.105 155 V CA 1.348 63.788 62.300 0.234 0.000 1.125 155 V CB -0.650 31.342 31.823 0.282 0.000 0.730 155 V HN 0.391 nan 8.190 nan 0.000 0.479 156 Q N 0.431 120.314 119.800 0.138 0.000 2.123 156 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 156 Q C 2.476 178.534 176.000 0.097 0.000 0.966 156 Q CA 1.615 57.483 55.803 0.108 0.000 0.845 156 Q CB -0.190 28.594 28.738 0.077 0.000 0.907 156 Q HN 0.615 nan 8.270 nan 0.000 0.439 157 R N 0.557 121.113 120.500 0.093 0.000 2.081 157 R HA -0.098 4.242 4.340 0.000 0.000 0.235 157 R C 2.336 178.679 176.300 0.071 0.000 1.131 157 R CA 1.231 57.375 56.100 0.074 0.000 0.960 157 R CB -0.378 29.960 30.300 0.063 0.000 0.856 157 R HN 0.203 nan 8.270 nan 0.000 0.436 158 A N 1.439 124.253 122.820 -0.011 0.000 1.902 158 A HA -0.223 4.097 4.320 0.000 0.000 0.217 158 A C 2.060 179.639 177.584 -0.008 0.000 1.181 158 A CA 1.558 53.524 52.037 -0.119 0.000 0.623 158 A CB -0.409 18.022 19.000 -0.948 0.000 0.818 158 A HN 0.240 nan 8.150 nan 0.000 0.443 159 K N -0.288 120.167 120.400 0.091 0.000 2.057 159 K HA -0.091 4.229 4.320 0.000 0.000 0.207 159 K C 2.081 178.772 176.600 0.153 0.000 1.049 159 K CA 1.215 57.657 56.287 0.258 0.000 0.931 159 K CB -0.326 32.319 32.500 0.242 0.000 0.714 159 K HN 0.364 nan 8.250 nan 0.000 0.440 160 A N 0.170 123.058 122.820 0.114 0.000 2.019 160 A HA -0.185 4.135 4.320 0.000 0.000 0.219 160 A C 1.967 179.594 177.584 0.072 0.000 1.164 160 A CA 1.225 53.309 52.037 0.078 0.000 0.644 160 A CB -0.679 18.363 19.000 0.070 0.000 0.805 160 A HN 0.590 nan 8.150 nan 0.000 0.449 161 Y N 0.163 120.457 120.300 -0.010 0.000 2.243 161 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 161 Y C 1.855 177.717 175.900 -0.064 0.000 1.124 161 Y CA 1.498 59.553 58.100 -0.074 0.000 1.159 161 Y CB -0.157 38.206 38.460 -0.162 0.000 1.008 161 Y HN 0.198 nan 8.280 nan 0.000 0.527 162 L N -0.399 120.792 121.223 -0.054 0.000 2.131 162 L HA -0.091 4.249 4.340 0.000 0.000 0.206 162 L C 1.979 178.787 176.870 -0.103 0.000 1.087 162 L CA 1.426 56.203 54.840 -0.104 0.000 0.767 162 L CB -0.335 41.810 42.059 0.143 0.000 0.917 162 L HN 0.186 nan 8.230 nan 0.000 0.441 163 E N -0.601 119.581 120.200 -0.031 0.000 2.400 163 E HA -0.054 4.296 4.350 0.000 0.000 0.195 163 E C 1.284 177.851 176.600 -0.055 0.000 1.012 163 E CA 0.453 56.837 56.400 -0.026 0.000 0.875 163 E CB 0.456 30.168 29.700 0.020 0.000 0.859 163 E HN 0.553 nan 8.360 nan 0.000 0.498 164 E N 0.275 120.426 120.200 -0.081 0.000 2.905 164 E HA 0.042 4.392 4.350 0.000 0.000 0.197 164 E C 1.656 178.178 176.600 -0.130 0.000 1.016 164 E CA -0.082 56.270 56.400 -0.080 0.000 1.307 164 E CB 0.190 29.867 29.700 -0.038 0.000 1.255 164 E HN 0.034 nan 8.360 nan 0.000 0.527 165 E N 0.993 121.097 120.200 -0.161 0.000 2.028 165 E HA -0.162 4.188 4.350 0.000 0.000 0.191 165 E C 2.179 178.583 176.600 -0.326 0.000 0.988 165 E CA 1.082 57.370 56.400 -0.187 0.000 0.799 165 E CB -0.191 29.471 29.700 -0.063 0.000 0.755 165 E HN 0.156 nan 8.360 nan 0.000 0.447 166 C N 1.458 120.388 119.300 -0.617 0.000 2.413 166 C HA -0.079 4.381 4.460 0.000 0.000 0.277 166 C C -0.373 174.431 174.990 -0.309 0.000 1.228 166 C CA 1.223 59.895 59.018 -0.578 0.000 1.731 166 C CB -1.125 26.161 27.740 -0.756 0.000 2.042 166 C HN 0.347 nan 8.230 nan 0.000 0.468 167 P HA -0.045 nan 4.420 nan 0.000 0.222 167 P C 1.275 178.486 177.300 -0.148 0.000 1.147 167 P CA 2.424 65.432 63.100 -0.154 0.000 0.790 167 P CB -0.199 31.436 31.700 -0.109 0.000 0.780 168 A N 0.214 122.935 122.820 -0.165 0.000 1.873 168 A HA -0.113 4.207 4.320 0.000 0.000 0.215 168 A C 2.360 179.825 177.584 -0.199 0.000 1.186 168 A CA 2.262 54.212 52.037 -0.144 0.000 0.616 168 A CB -1.841 17.083 19.000 -0.126 0.000 0.823 168 A HN 0.168 nan 8.150 nan 0.000 0.442 169 T N 0.351 114.735 114.554 -0.283 0.000 2.708 169 T HA -0.153 4.197 4.350 0.000 0.000 0.266 169 T C 1.849 176.218 174.700 -0.551 0.000 1.037 169 T CA 1.536 63.337 62.100 -0.499 0.000 1.146 169 T CB -0.436 68.098 68.868 -0.557 0.000 0.865 169 T HN 0.328 nan 8.240 nan 0.000 0.435 170 L N 1.501 122.525 121.223 -0.333 0.000 2.012 170 L HA -0.083 4.258 4.340 0.000 0.000 0.210 170 L C 2.393 179.184 176.870 -0.131 0.000 1.073 170 L CA 1.754 56.476 54.840 -0.198 0.000 0.748 170 L CB -0.579 41.425 42.059 -0.092 0.000 0.891 170 L HN 0.091 nan 8.230 nan 0.000 0.431 171 R N -0.409 120.020 120.500 -0.118 0.000 2.073 171 R HA -0.193 4.147 4.340 0.000 0.000 0.234 171 R C 2.383 178.665 176.300 -0.030 0.000 1.134 171 R CA 1.749 57.806 56.100 -0.072 0.000 0.952 171 R CB -0.436 29.830 30.300 -0.057 0.000 0.850 171 R HN 0.430 nan 8.270 nan 0.000 0.433 172 K N 0.144 120.512 120.400 -0.054 0.000 1.991 172 K HA -0.206 4.114 4.320 0.000 0.000 0.212 172 K C 1.867 178.549 176.600 0.138 0.000 1.049 172 K CA 1.595 57.894 56.287 0.020 0.000 0.932 172 K CB -0.205 32.252 32.500 -0.071 0.000 0.717 172 K HN 0.085 nan 8.250 nan 0.000 0.441 173 Y N 1.277 121.492 120.300 -0.142 0.000 2.241 173 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 173 Y C 2.089 177.980 175.900 -0.013 0.000 1.166 173 Y CA 0.803 58.808 58.100 -0.159 0.000 1.203 173 Y CB -0.531 37.753 38.460 -0.294 0.000 0.977 173 Y HN 0.112 nan 8.280 nan 0.000 0.529 174 L N -0.561 120.730 121.223 0.114 0.000 2.217 174 L HA -0.186 4.155 4.340 0.000 0.000 0.211 174 L C 2.160 179.066 176.870 0.060 0.000 1.107 174 L CA 1.061 55.902 54.840 0.003 0.000 0.783 174 L CB -0.364 41.580 42.059 -0.192 0.000 0.919 174 L HN 0.118 nan 8.230 nan 0.000 0.442 175 K N -0.690 119.804 120.400 0.156 0.000 2.148 175 K HA -0.149 4.172 4.320 0.000 0.000 0.204 175 K C 1.540 178.213 176.600 0.121 0.000 1.050 175 K CA 1.279 57.649 56.287 0.137 0.000 0.942 175 K CB -0.017 32.595 32.500 0.188 0.000 0.724 175 K HN 0.230 nan 8.250 nan 0.000 0.446 176 Y N -0.292 120.022 120.300 0.024 0.000 2.478 176 Y HA 0.135 4.685 4.550 0.000 0.000 0.261 176 Y C 1.480 177.397 175.900 0.028 0.000 1.127 176 Y CA -0.028 58.087 58.100 0.025 0.000 1.288 176 Y CB 0.601 39.085 38.460 0.040 0.000 1.084 176 Y HN -0.133 nan 8.280 nan 0.000 0.530 177 S N -0.770 115.057 115.700 0.211 0.000 2.572 177 S HA 0.076 4.546 4.470 0.000 0.000 0.228 177 S C 1.560 176.193 174.600 0.054 0.000 0.963 177 S CA -0.223 58.068 58.200 0.152 0.000 0.939 177 S CB 0.180 63.592 63.200 0.354 0.000 0.804 177 S HN 0.318 nan 8.310 nan 0.000 0.480 178 K N 2.509 122.925 120.400 0.026 0.000 1.978 178 K HA -0.027 4.293 4.320 0.000 0.000 0.214 178 K C 1.185 177.785 176.600 0.000 0.000 1.049 178 K CA 1.166 57.464 56.287 0.018 0.000 0.939 178 K CB -0.203 32.297 32.500 -0.001 0.000 0.721 178 K HN 0.172 nan 8.250 nan 0.000 0.441 179 N N 0.766 119.442 118.700 -0.040 0.000 2.696 179 N HA -0.112 4.629 4.740 0.000 0.000 0.196 179 N C 1.181 176.614 175.510 -0.128 0.000 1.220 179 N CA 0.976 53.985 53.050 -0.069 0.000 0.940 179 N CB 0.014 38.452 38.487 -0.083 0.000 0.999 179 N HN 0.310 nan 8.380 nan 0.000 0.447 180 I N -1.143 119.340 120.570 -0.145 0.000 3.623 180 I HA -0.007 4.163 4.170 0.000 0.000 0.253 180 I C 1.676 177.698 176.117 -0.158 0.000 1.144 180 I CA -0.014 61.122 61.300 -0.273 0.000 1.461 180 I CB -0.003 37.673 38.000 -0.540 0.000 1.575 180 I HN -0.093 nan 8.210 nan 0.000 0.445 181 L N 1.014 122.270 121.223 0.055 0.000 2.141 181 L HA -0.131 4.210 4.340 0.000 0.000 0.209 181 L C 1.318 178.395 176.870 0.345 0.000 1.094 181 L CA 1.095 56.104 54.840 0.280 0.000 0.763 181 L CB -0.436 41.899 42.059 0.461 0.000 0.908 181 L HN 0.293 nan 8.230 nan 0.000 0.437 182 D N -0.215 120.330 120.400 0.242 0.000 2.340 182 D HA 0.021 4.661 4.640 0.000 0.000 0.220 182 D C 0.880 177.296 176.300 0.194 0.000 1.039 182 D CA 0.138 54.275 54.000 0.228 0.000 0.866 182 D CB 0.078 40.984 40.800 0.177 0.000 0.913 182 D HN 0.178 nan 8.370 nan 0.000 0.523 183 R N 0.791 121.395 120.500 0.173 0.000 2.802 183 R HA -0.013 4.327 4.340 0.000 0.000 0.264 183 R C 0.534 177.005 176.300 0.285 0.000 0.996 183 R CA 0.748 56.950 56.100 0.170 0.000 1.123 183 R CB 0.374 30.713 30.300 0.066 0.000 0.996 183 R HN -0.087 nan 8.270 nan 0.000 0.444 184 Q N 1.875 121.808 119.800 0.221 0.000 3.557 184 Q HA 0.120 4.460 4.340 0.000 0.000 0.264 184 Q C -1.613 174.520 176.000 0.222 0.000 0.850 184 Q CA -0.280 55.657 55.803 0.222 0.000 0.833 184 Q CB 1.178 29.990 28.738 0.124 0.000 1.505 184 Q HN 0.526 nan 8.270 nan 0.000 0.402 185 D N 3.241 123.806 120.400 0.276 0.000 2.317 185 D HA 0.184 4.824 4.640 0.000 0.000 0.252 185 D C -2.054 174.359 176.300 0.189 0.000 1.174 185 D CA -1.277 52.841 54.000 0.196 0.000 0.866 185 D CB 1.064 41.970 40.800 0.177 0.000 1.127 185 D HN 0.136 nan 8.370 nan 0.000 0.467 186 P HA 0.125 nan 4.420 nan 0.000 0.269 186 P C -2.608 174.670 177.300 -0.037 0.000 1.209 186 P CA -1.234 61.886 63.100 0.032 0.000 0.776 186 P CB 0.213 31.924 31.700 0.018 0.000 0.876 187 P HA 0.149 nan 4.420 nan 0.000 0.286 187 P C -0.529 176.686 177.300 -0.142 0.000 1.269 187 P CA -0.121 62.913 63.100 -0.110 0.000 0.787 187 P CB 0.767 32.234 31.700 -0.387 0.000 0.920 188 S N 1.573 117.116 115.700 -0.263 0.000 2.578 188 S HA 0.509 4.979 4.470 0.000 0.000 0.283 188 S C 0.353 174.915 174.600 -0.064 0.000 1.195 188 S CA -0.598 57.402 58.200 -0.333 0.000 1.050 188 S CB 1.237 63.978 63.200 -0.766 0.000 1.012 188 S HN 0.516 nan 8.310 nan 0.000 0.511 189 V N 0.625 120.619 119.914 0.133 0.000 3.074 189 V HA 0.964 5.085 4.120 0.000 0.000 0.314 189 V C -1.321 174.941 176.094 0.281 0.000 1.117 189 V CA -0.664 61.787 62.300 0.250 0.000 1.014 189 V CB 1.935 33.799 31.823 0.068 0.000 1.057 189 V HN 0.596 nan 8.190 nan 0.000 0.438 190 V N 2.571 122.603 119.914 0.196 0.000 2.697 190 V HA 0.437 4.557 4.120 0.000 0.000 0.300 190 V C -0.602 175.557 176.094 0.109 0.000 1.115 190 V CA -0.438 61.939 62.300 0.129 0.000 0.912 190 V CB 1.601 33.453 31.823 0.049 0.000 1.024 190 V HN 0.835 nan 8.190 nan 0.000 0.431 191 V N 3.633 123.632 119.914 0.141 0.000 2.350 191 V HA 0.638 4.759 4.120 0.000 0.000 0.276 191 V C 0.302 176.552 176.094 0.261 0.000 1.028 191 V CA 0.108 62.536 62.300 0.213 0.000 0.860 191 V CB 1.664 33.661 31.823 0.290 0.000 0.990 191 V HN 0.971 nan 8.190 nan 0.000 0.453 192 T N 3.494 118.172 114.554 0.208 0.000 2.907 192 T HA 0.690 5.040 4.350 0.000 0.000 0.292 192 T C -0.453 174.279 174.700 0.053 0.000 1.043 192 T CA -0.355 61.837 62.100 0.153 0.000 1.003 192 T CB 1.681 70.604 68.868 0.092 0.000 1.084 192 T HN 0.834 nan 8.240 nan 0.000 0.483 193 S N 2.919 118.624 115.700 0.008 0.000 2.521 193 S HA 0.588 5.059 4.470 0.000 0.000 0.295 193 S C -1.287 173.283 174.600 -0.049 0.000 1.098 193 S CA -0.813 57.290 58.200 -0.162 0.000 0.999 193 S CB 1.443 64.393 63.200 -0.416 0.000 1.034 193 S HN 0.784 nan 8.310 nan 0.000 0.483 194 H N 1.550 120.548 119.070 -0.119 0.000 2.538 194 H HA 0.546 5.103 4.556 0.000 0.000 0.353 194 H C -1.241 174.036 175.328 -0.086 0.000 1.109 194 H CA -0.272 55.732 56.048 -0.072 0.000 1.192 194 H CB 2.148 31.872 29.762 -0.063 0.000 1.555 194 H HN 0.780 nan 8.280 nan 0.000 0.518 195 Q N 2.795 122.697 119.800 0.170 0.000 2.333 195 Q HA 0.597 4.937 4.340 0.000 0.000 0.265 195 Q C -1.466 174.646 176.000 0.188 0.000 0.989 195 Q CA -0.753 55.117 55.803 0.111 0.000 0.842 195 Q CB 1.278 30.032 28.738 0.028 0.000 1.262 195 Q HN 0.710 nan 8.270 nan 0.000 0.451 196 A N 5.227 128.104 122.820 0.096 0.000 2.304 196 A HA 0.656 4.976 4.320 0.000 0.000 0.301 196 A C -2.143 175.459 177.584 0.029 0.000 1.132 196 A CA -1.546 50.522 52.037 0.052 0.000 0.819 196 A CB 0.155 19.147 19.000 -0.014 0.000 1.094 196 A HN 0.787 nan 8.150 nan 0.000 0.492 197 P HA 0.226 nan 4.420 nan 0.000 0.259 197 P C 0.691 177.993 177.300 0.004 0.000 1.635 197 P CA 1.207 64.315 63.100 0.014 0.000 1.199 197 P CB 0.067 31.776 31.700 0.014 0.000 1.850 198 G N 2.821 111.622 108.800 0.001 0.000 3.709 198 G HA2 -0.135 3.825 3.960 0.000 0.000 0.196 198 G HA3 -0.135 3.825 3.960 0.000 0.000 0.196 198 G C 0.149 175.044 174.900 -0.009 0.000 1.177 198 G CA -0.417 44.681 45.100 -0.004 0.000 0.906 198 G HN 0.448 nan 8.290 nan 0.000 0.416 199 E N 0.878 121.070 120.200 -0.013 0.000 3.218 199 E HA 0.536 4.887 4.350 0.000 0.000 0.265 199 E C 0.145 176.730 176.600 -0.025 0.000 1.393 199 E CA -0.406 55.981 56.400 -0.021 0.000 1.160 199 E CB 0.571 30.253 29.700 -0.029 0.000 1.272 199 E HN 0.287 nan 8.360 nan 0.000 0.720 200 K N 0.736 121.113 120.400 -0.039 0.000 2.127 200 K HA 0.201 4.521 4.320 0.000 0.000 0.240 200 K C -0.042 176.514 176.600 -0.074 0.000 1.024 200 K CA -0.543 55.712 56.287 -0.053 0.000 0.918 200 K CB 0.564 33.026 32.500 -0.064 0.000 1.108 200 K HN 0.187 nan 8.250 nan 0.000 0.485 201 K N 1.521 121.858 120.400 -0.105 0.000 2.185 201 K HA 0.104 4.425 4.320 0.000 0.000 0.271 201 K C -0.943 175.513 176.600 -0.240 0.000 1.013 201 K CA -0.079 56.118 56.287 -0.151 0.000 0.943 201 K CB 0.619 33.016 32.500 -0.172 0.000 0.998 201 K HN 0.333 nan 8.250 nan 0.000 0.468 202 K N 4.316 124.571 120.400 -0.241 0.000 2.397 202 K HA 0.375 4.695 4.320 0.000 0.000 0.253 202 K C -1.019 175.359 176.600 -0.371 0.000 0.932 202 K CA -0.644 55.473 56.287 -0.283 0.000 0.795 202 K CB 1.612 34.021 32.500 -0.152 0.000 1.159 202 K HN 0.427 nan 8.250 nan 0.000 0.424 203 L N 2.893 123.796 121.223 -0.533 0.000 2.280 203 L HA 0.448 4.789 4.340 0.000 0.000 0.287 203 L C -0.219 176.624 176.870 -0.045 0.000 1.023 203 L CA -0.728 53.775 54.840 -0.561 0.000 0.819 203 L CB 1.060 42.359 42.059 -1.266 0.000 1.212 203 L HN 0.473 nan 8.230 nan 0.000 0.420 204 K N 3.081 123.591 120.400 0.183 0.000 2.240 204 K HA 0.385 4.705 4.320 0.000 0.000 0.271 204 K C -1.196 175.658 176.600 0.422 0.000 1.018 204 K CA -0.450 56.038 56.287 0.336 0.000 0.874 204 K CB 1.538 34.134 32.500 0.159 0.000 1.098 204 K HN 0.682 nan 8.250 nan 0.000 0.458 205 c N 7.161 126.002 118.600 0.402 0.000 2.271 205 c HA 0.527 5.097 4.570 0.000 0.000 0.323 205 c C -0.924 173.241 174.090 0.126 0.000 1.245 205 c CA -0.921 55.430 56.329 0.036 0.000 1.548 205 c CB -0.583 41.572 42.510 -0.593 0.000 2.214 205 c HN 0.827 nan 8.230 nan 0.000 0.477 206 L N 6.444 127.760 121.223 0.155 0.000 2.317 206 L HA 0.828 5.168 4.340 0.000 0.000 0.281 206 L C -0.013 177.023 176.870 0.277 0.000 1.024 206 L CA -0.072 54.920 54.840 0.253 0.000 0.810 206 L CB 1.562 43.733 42.059 0.187 0.000 1.240 206 L HN 0.790 nan 8.230 nan 0.000 0.427 207 A N 4.972 128.002 122.820 0.351 0.000 2.285 207 A HA 0.648 4.968 4.320 0.000 0.000 0.310 207 A C -1.386 176.593 177.584 0.658 0.000 1.266 207 A CA -0.444 51.813 52.037 0.368 0.000 0.832 207 A CB 0.079 19.149 19.000 0.118 0.000 1.163 207 A HN 0.734 nan 8.150 nan 0.000 0.499 208 Y N -0.669 119.829 120.300 0.330 0.000 2.659 208 Y HA 0.681 5.231 4.550 0.000 0.000 0.333 208 Y C -0.086 175.954 175.900 0.233 0.000 1.064 208 Y CA -1.955 56.309 58.100 0.273 0.000 1.141 208 Y CB 0.559 39.116 38.460 0.161 0.000 1.316 208 Y HN 0.581 nan 8.280 nan 0.000 0.509 209 D N 0.413 120.884 120.400 0.118 0.000 2.708 209 D HA -0.227 4.414 4.640 0.000 0.000 0.236 209 D C -0.872 175.456 176.300 0.048 0.000 1.146 209 D CA 1.492 55.489 54.000 -0.004 0.000 0.662 209 D CB -1.482 39.243 40.800 -0.124 0.000 1.059 209 D HN 0.586 nan 8.370 nan 0.000 0.428 210 F N -1.449 118.539 119.950 0.064 0.000 2.618 210 F HA 0.804 5.331 4.527 0.000 0.000 0.332 210 F C -0.761 175.195 175.800 0.260 0.000 1.061 210 F CA -1.476 56.539 58.000 0.026 0.000 0.974 210 F CB 1.579 40.427 39.000 -0.254 0.000 1.310 210 F HN -0.105 nan 8.300 nan 0.000 0.491 211 Y N 0.560 121.109 120.300 0.415 0.000 2.457 211 Y HA 0.425 4.975 4.550 0.001 0.000 0.322 211 Y C -3.086 173.059 175.900 0.408 0.000 1.218 211 Y CA -1.947 56.380 58.100 0.380 0.000 1.116 211 Y CB 1.928 40.531 38.460 0.239 0.000 1.335 211 Y HN 0.450 nan 8.280 nan 0.000 0.452 212 P HA 0.145 nan 4.420 nan 0.000 0.273 212 P C 0.404 177.544 177.300 -0.267 0.000 1.258 212 P CA 1.125 63.825 63.100 -0.665 0.000 0.802 212 P CB 0.723 32.159 31.700 -0.440 0.000 1.040 213 G N -0.516 107.818 108.800 -0.778 0.000 2.551 213 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 213 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 213 G C 0.481 175.225 174.900 -0.261 0.000 1.137 213 G CA 0.291 44.767 45.100 -1.039 0.000 0.798 213 G HN 0.353 nan 8.290 nan 0.000 0.536 214 K N 1.049 121.316 120.400 -0.222 0.000 2.361 214 K HA 0.331 4.651 4.320 0.000 0.000 0.283 214 K C -0.571 175.995 176.600 -0.055 0.000 1.078 214 K CA -0.017 56.192 56.287 -0.131 0.000 1.041 214 K CB -0.363 32.045 32.500 -0.153 0.000 0.932 214 K HN 0.211 nan 8.250 nan 0.000 0.462 215 I N 1.679 122.211 120.570 -0.063 0.000 3.145 215 I HA 0.389 4.559 4.170 0.000 0.000 0.313 215 I C -1.438 174.618 176.117 -0.101 0.000 1.122 215 I CA -0.832 60.395 61.300 -0.121 0.000 0.987 215 I CB 2.043 39.790 38.000 -0.421 0.000 1.236 215 I HN 0.654 nan 8.210 nan 0.000 0.453 216 D N 4.214 124.549 120.400 -0.109 0.000 2.402 216 D HA 0.345 4.985 4.640 0.000 0.000 0.252 216 D C -1.756 174.492 176.300 -0.087 0.000 1.294 216 D CA -0.124 53.844 54.000 -0.054 0.000 0.948 216 D CB 1.774 42.569 40.800 -0.009 0.000 1.202 216 D HN 0.155 nan 8.370 nan 0.000 0.561 217 V N 5.946 125.817 119.914 -0.071 0.000 2.378 217 V HA 0.453 4.573 4.120 0.000 0.000 0.288 217 V C -0.055 176.023 176.094 -0.027 0.000 1.016 217 V CA -0.654 61.579 62.300 -0.113 0.000 0.840 217 V CB 1.455 33.220 31.823 -0.097 0.000 0.994 217 V HN 0.612 nan 8.190 nan 0.000 0.431 218 H N 1.711 120.737 119.070 -0.075 0.000 3.012 218 H HA 0.474 5.030 4.556 0.001 0.000 0.367 218 H C -1.886 173.419 175.328 -0.038 0.000 1.211 218 H CA -0.965 55.065 56.048 -0.030 0.000 1.139 218 H CB 1.271 31.024 29.762 -0.014 0.000 1.838 218 H HN 0.504 nan 8.280 nan 0.000 0.550 219 W N 1.313 122.753 121.300 0.232 0.000 2.367 219 W HA 0.489 5.150 4.660 0.000 0.000 0.369 219 W C 0.089 176.714 176.519 0.178 0.000 1.276 219 W CA 0.007 57.476 57.345 0.206 0.000 1.415 219 W CB 1.763 31.343 29.460 0.200 0.000 1.306 219 W HN 0.847 nan 8.180 nan 0.000 0.669 220 T N -1.046 113.802 114.554 0.490 0.000 2.868 220 T HA 0.560 4.910 4.350 0.000 0.000 0.306 220 T C -1.341 173.455 174.700 0.160 0.000 1.224 220 T CA -1.247 60.980 62.100 0.212 0.000 1.012 220 T CB 2.052 70.950 68.868 0.050 0.000 1.221 220 T HN 0.518 nan 8.240 nan 0.000 0.499 221 R N 1.326 121.807 120.500 -0.032 0.000 2.472 221 R HA 0.552 4.892 4.340 0.000 0.000 0.294 221 R C 0.236 176.427 176.300 -0.182 0.000 1.243 221 R CA 0.233 56.143 56.100 -0.317 0.000 1.023 221 R CB 0.284 30.366 30.300 -0.364 0.000 1.157 221 R HN 1.598 nan 8.270 nan 0.000 0.530 222 A N 2.561 125.303 122.820 -0.129 0.000 2.930 222 A HA -0.151 4.169 4.320 0.000 0.000 0.273 222 A C 1.022 178.600 177.584 -0.009 0.000 1.435 222 A CA 1.284 53.289 52.037 -0.053 0.000 0.780 222 A CB -2.041 16.917 19.000 -0.070 0.000 1.034 222 A HN 1.663 nan 8.150 nan 0.000 0.562 223 G N -2.150 106.664 108.800 0.024 0.000 2.241 223 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 223 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 223 G C -0.211 174.691 174.900 0.003 0.000 0.998 223 G CA 0.523 45.645 45.100 0.036 0.000 0.621 223 G HN 1.190 nan 8.290 nan 0.000 0.519 224 E N 0.959 121.150 120.200 -0.016 0.000 2.089 224 E HA 0.385 4.735 4.350 0.000 0.000 0.284 224 E C 0.492 177.076 176.600 -0.027 0.000 1.023 224 E CA -0.506 55.877 56.400 -0.027 0.000 0.819 224 E CB 1.899 31.583 29.700 -0.027 0.000 1.076 224 E HN 0.544 nan 8.360 nan 0.000 0.396 225 V N 5.172 125.046 119.914 -0.068 0.000 2.486 225 V HA -0.112 4.009 4.120 0.000 0.000 0.290 225 V C 0.171 176.250 176.094 -0.025 0.000 0.991 225 V CA 0.295 62.536 62.300 -0.099 0.000 1.142 225 V CB 0.123 31.780 31.823 -0.276 0.000 0.926 225 V HN 0.479 nan 8.190 nan 0.000 0.472 226 Q N 4.289 124.129 119.800 0.066 0.000 2.368 226 Q HA 0.299 4.639 4.340 0.000 0.000 0.237 226 Q C -0.155 175.891 176.000 0.077 0.000 0.987 226 Q CA -0.275 55.579 55.803 0.085 0.000 0.896 226 Q CB 1.196 30.023 28.738 0.150 0.000 1.241 226 Q HN 0.893 nan 8.270 nan 0.000 0.485 227 E N 3.034 123.265 120.200 0.051 0.000 2.229 227 E HA 0.233 4.583 4.350 0.000 0.000 0.283 227 E C -2.232 174.404 176.600 0.060 0.000 1.030 227 E CA -1.708 54.717 56.400 0.041 0.000 0.836 227 E CB 0.603 30.314 29.700 0.019 0.000 1.068 227 E HN 0.216 nan 8.360 nan 0.000 0.401 228 P HA 0.090 nan 4.420 nan 0.000 0.275 228 P C -0.188 177.144 177.300 0.054 0.000 1.228 228 P CA -0.054 63.103 63.100 0.094 0.000 0.786 228 P CB 1.539 33.314 31.700 0.125 0.000 0.927 229 E N 1.221 121.448 120.200 0.046 0.000 2.075 229 E HA 0.019 4.369 4.350 0.000 0.000 0.190 229 E C -0.241 176.388 176.600 0.049 0.000 0.969 229 E CA 0.487 56.904 56.400 0.027 0.000 0.815 229 E CB 0.115 29.815 29.700 -0.000 0.000 0.776 229 E HN 0.275 nan 8.360 nan 0.000 0.457 230 L N 0.729 122.004 121.223 0.086 0.000 2.386 230 L HA 0.465 4.805 4.340 0.000 0.000 0.271 230 L C -0.609 176.338 176.870 0.129 0.000 0.993 230 L CA -0.422 54.490 54.840 0.120 0.000 0.819 230 L CB 2.116 44.278 42.059 0.173 0.000 1.294 230 L HN -0.048 nan 8.230 nan 0.000 0.414 231 R N 1.333 121.866 120.500 0.054 0.000 2.628 231 R HA 0.874 5.214 4.340 0.000 0.000 0.288 231 R C -0.990 175.146 176.300 -0.273 0.000 0.980 231 R CA -0.488 55.554 56.100 -0.098 0.000 0.891 231 R CB 2.159 32.414 30.300 -0.076 0.000 1.188 231 R HN 0.796 nan 8.270 nan 0.000 0.450 232 G N 1.588 109.865 108.800 -0.872 0.000 2.649 232 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 232 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 232 G C -1.955 171.866 174.900 -1.799 0.000 1.426 232 G CA -0.524 43.854 45.100 -1.204 0.000 0.794 232 G HN 0.709 nan 8.290 nan 0.000 0.483 233 D N -2.549 117.129 120.400 -1.205 0.000 2.742 233 D HA 0.615 5.255 4.640 0.000 0.000 0.262 233 D C -1.450 174.817 176.300 -0.055 0.000 1.240 233 D CA -0.540 53.113 54.000 -0.578 0.000 0.752 233 D CB 1.759 42.423 40.800 -0.226 0.000 1.290 233 D HN 1.150 nan 8.370 nan 0.000 0.420 234 V N -0.450 119.517 119.914 0.088 0.000 3.242 234 V HA 0.762 4.882 4.120 0.000 0.000 0.298 234 V C -2.100 173.846 176.094 -0.246 0.000 1.352 234 V CA -0.862 61.419 62.300 -0.032 0.000 1.052 234 V CB 2.006 33.809 31.823 -0.034 0.000 1.101 234 V HN 0.880 nan 8.190 nan 0.000 0.446 235 L N 3.937 124.897 121.223 -0.439 0.000 2.356 235 L HA 0.701 5.041 4.340 0.000 0.000 0.277 235 L C -1.145 175.404 176.870 -0.534 0.000 0.996 235 L CA 0.091 54.533 54.840 -0.664 0.000 0.822 235 L CB 1.763 43.406 42.059 -0.693 0.000 1.256 235 L HN 0.750 nan 8.230 nan 0.000 0.413 236 H N 4.053 122.988 119.070 -0.225 0.000 2.581 236 H HA 0.240 4.797 4.556 0.001 0.000 0.308 236 H C 0.185 175.446 175.328 -0.111 0.000 1.040 236 H CA -0.189 55.787 56.048 -0.121 0.000 1.231 236 H CB 1.433 31.146 29.762 -0.081 0.000 1.396 236 H HN 0.749 nan 8.280 nan 0.000 0.467 237 N N 2.816 121.524 118.700 0.014 0.000 2.270 237 N HA -0.103 4.638 4.740 0.000 0.000 0.181 237 N C 2.163 177.697 175.510 0.040 0.000 1.016 237 N CA 1.153 54.217 53.050 0.022 0.000 0.870 237 N CB 0.052 38.549 38.487 0.017 0.000 0.979 237 N HN 0.741 nan 8.380 nan 0.000 0.431 238 G N 0.297 109.118 108.800 0.035 0.000 2.476 238 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 238 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 238 G C 1.463 176.358 174.900 -0.008 0.000 1.164 238 G CA 0.968 46.076 45.100 0.013 0.000 0.768 238 G HN 0.375 nan 8.290 nan 0.000 0.560 239 N N 0.544 119.239 118.700 -0.009 0.000 2.305 239 N HA 0.062 4.802 4.740 0.000 0.000 0.179 239 N C 1.573 177.045 175.510 -0.064 0.000 1.019 239 N CA 1.154 54.181 53.050 -0.038 0.000 0.869 239 N CB 0.115 38.586 38.487 -0.028 0.000 1.000 239 N HN 0.492 nan 8.380 nan 0.000 0.431 240 G N 1.614 110.393 108.800 -0.036 0.000 2.270 240 G HA2 -0.198 3.762 3.960 0.000 0.000 0.224 240 G HA3 -0.198 3.762 3.960 0.000 0.000 0.224 240 G C -0.124 174.769 174.900 -0.012 0.000 1.079 240 G CA 0.384 45.445 45.100 -0.066 0.000 0.807 240 G HN 0.532 nan 8.290 nan 0.000 0.492 241 T N -2.313 112.251 114.554 0.018 0.000 2.907 241 T HA 0.752 5.102 4.350 0.000 0.000 0.292 241 T C -0.481 174.159 174.700 -0.100 0.000 1.043 241 T CA -0.987 61.143 62.100 0.050 0.000 1.003 241 T CB 2.444 71.328 68.868 0.027 0.000 1.084 241 T HN 0.310 nan 8.240 nan 0.000 0.483 242 Y N 0.281 120.346 120.300 -0.392 0.000 2.534 242 Y HA 0.643 5.193 4.550 0.000 0.000 0.329 242 Y C 0.674 176.147 175.900 -0.712 0.000 1.154 242 Y CA -0.788 56.967 58.100 -0.574 0.000 1.192 242 Y CB 1.885 39.904 38.460 -0.735 0.000 1.275 242 Y HN 0.627 nan 8.280 nan 0.000 0.491 243 Q N 0.709 120.470 119.800 -0.064 0.000 2.315 243 Q HA 0.530 4.871 4.340 0.000 0.000 0.273 243 Q C -1.601 174.654 176.000 0.424 0.000 1.053 243 Q CA -0.811 55.159 55.803 0.278 0.000 0.817 243 Q CB 2.640 31.623 28.738 0.409 0.000 1.326 243 Q HN 0.564 nan 8.270 nan 0.000 0.423 244 S N 2.396 118.420 115.700 0.540 0.000 2.668 244 S HA 0.714 5.184 4.470 0.000 0.000 0.277 244 S C -1.852 172.906 174.600 0.263 0.000 1.170 244 S CA -0.581 57.749 58.200 0.217 0.000 0.994 244 S CB 0.512 63.842 63.200 0.217 0.000 1.051 244 S HN 0.561 nan 8.310 nan 0.000 0.484 245 W N 3.414 124.794 121.300 0.134 0.000 2.894 245 W HA 0.917 5.577 4.660 0.001 0.000 0.345 245 W C -1.535 175.047 176.519 0.104 0.000 1.152 245 W CA -1.092 56.316 57.345 0.105 0.000 1.089 245 W CB 0.549 30.069 29.460 0.099 0.000 1.454 245 W HN 0.438 nan 8.180 nan 0.000 0.589 246 V N 1.347 121.464 119.914 0.338 0.000 2.969 246 V HA 0.594 4.714 4.120 0.000 0.000 0.304 246 V C -1.122 175.256 176.094 0.475 0.000 1.192 246 V CA -1.026 61.452 62.300 0.296 0.000 0.962 246 V CB 1.834 33.797 31.823 0.233 0.000 1.045 246 V HN 0.586 nan 8.190 nan 0.000 0.428 247 V N 3.739 123.868 119.914 0.360 0.000 2.709 247 V HA 0.802 4.922 4.120 0.000 0.000 0.308 247 V C -0.606 175.523 176.094 0.058 0.000 1.062 247 V CA -0.704 61.740 62.300 0.241 0.000 0.901 247 V CB 2.129 34.048 31.823 0.161 0.000 1.003 247 V HN 0.844 nan 8.190 nan 0.000 0.425 248 V N 0.921 120.720 119.914 -0.192 0.000 2.962 248 V HA 1.029 5.149 4.120 0.000 0.000 0.313 248 V C -0.013 175.886 176.094 -0.326 0.000 1.099 248 V CA -0.928 61.210 62.300 -0.270 0.000 0.971 248 V CB 1.801 33.372 31.823 -0.420 0.000 1.028 248 V HN 1.183 nan 8.190 nan 0.000 0.430 249 A N 2.490 125.180 122.820 -0.216 0.000 2.309 249 A HA 0.806 5.127 4.320 0.000 0.000 0.298 249 A C -0.392 177.055 177.584 -0.229 0.000 1.165 249 A CA -0.559 51.356 52.037 -0.203 0.000 0.821 249 A CB 1.383 20.316 19.000 -0.112 0.000 1.102 249 A HN 1.850 nan 8.150 nan 0.000 0.500 250 V N 4.925 124.676 119.914 -0.272 0.000 2.444 250 V HA 0.507 4.628 4.120 0.000 0.000 0.294 250 V C -2.501 173.532 176.094 -0.103 0.000 1.022 250 V CA -2.212 59.948 62.300 -0.234 0.000 0.850 250 V CB 1.741 33.263 31.823 -0.501 0.000 0.992 250 V HN 0.832 nan 8.190 nan 0.000 0.426 251 P HA 0.100 nan 4.420 nan 0.000 0.266 251 P C -1.964 175.338 177.300 0.004 0.000 1.186 251 P CA -0.670 62.430 63.100 0.000 0.000 0.767 251 P CB 0.139 31.857 31.700 0.030 0.000 0.820 252 P HA -0.176 nan 4.420 nan 0.000 0.217 252 P C 0.479 177.797 177.300 0.029 0.000 1.150 252 P CA 1.540 64.647 63.100 0.011 0.000 0.832 252 P CB 0.304 32.007 31.700 0.006 0.000 0.787 253 Q N 0.411 120.231 119.800 0.033 0.000 2.842 253 Q HA 0.187 4.527 4.340 0.000 0.000 0.323 253 Q C -0.997 175.036 176.000 0.055 0.000 1.111 253 Q CA -0.373 55.454 55.803 0.040 0.000 1.047 253 Q CB -0.062 28.694 28.738 0.029 0.000 1.280 253 Q HN -0.008 nan 8.270 nan 0.000 0.475 254 D N -0.430 120.019 120.400 0.080 0.000 2.738 254 D HA 0.292 4.932 4.640 0.000 0.000 0.237 254 D C -0.121 176.265 176.300 0.143 0.000 1.123 254 D CA -0.327 53.740 54.000 0.111 0.000 0.856 254 D CB 2.501 43.392 40.800 0.153 0.000 1.552 254 D HN 0.202 nan 8.370 nan 0.000 0.480 255 T N 0.498 115.127 114.554 0.124 0.000 2.955 255 T HA 0.307 4.658 4.350 0.000 0.000 0.251 255 T C 0.797 175.576 174.700 0.132 0.000 1.002 255 T CA 0.147 62.321 62.100 0.124 0.000 0.970 255 T CB 0.334 69.244 68.868 0.071 0.000 1.091 255 T HN 0.595 nan 8.240 nan 0.000 0.495 256 A N 3.843 126.716 122.820 0.089 0.000 2.632 256 A HA 0.263 4.583 4.320 0.000 0.000 0.229 256 A C -2.116 175.481 177.584 0.023 0.000 1.047 256 A CA -0.390 51.648 52.037 0.001 0.000 0.754 256 A CB -0.339 18.594 19.000 -0.112 0.000 0.969 256 A HN 0.185 nan 8.150 nan 0.000 0.509 257 P HA 0.325 nan 4.420 nan 0.000 0.287 257 P C -1.406 175.920 177.300 0.043 0.000 1.281 257 P CA 0.139 63.300 63.100 0.101 0.000 0.781 257 P CB 0.409 32.160 31.700 0.084 0.000 0.903 258 Y N 0.738 121.216 120.300 0.296 0.000 2.330 258 Y HA 0.365 4.915 4.550 0.000 0.000 0.336 258 Y C 0.788 177.009 175.900 0.535 0.000 1.036 258 Y CA 0.122 58.445 58.100 0.372 0.000 1.125 258 Y CB 1.647 40.252 38.460 0.242 0.000 1.194 258 Y HN 0.279 nan 8.280 nan 0.000 0.469 259 S N 1.980 118.084 115.700 0.673 0.000 2.532 259 S HA 0.360 4.830 4.470 0.000 0.000 0.299 259 S C -1.123 173.784 174.600 0.512 0.000 1.105 259 S CA -0.754 57.760 58.200 0.523 0.000 1.018 259 S CB 1.401 64.826 63.200 0.376 0.000 1.021 259 S HN 0.783 nan 8.310 nan 0.000 0.483 260 c N 4.616 123.261 118.600 0.075 0.000 2.369 260 c HA 0.495 5.066 4.570 0.000 0.000 0.358 260 c C -0.248 173.807 174.090 -0.057 0.000 1.274 260 c CA -0.331 55.826 56.329 -0.285 0.000 1.935 260 c CB -0.918 41.115 42.510 -0.795 0.000 2.431 260 c HN 0.908 nan 8.230 nan 0.000 0.545 261 H N 4.154 122.980 119.070 -0.407 0.000 2.505 261 H HA 0.523 5.079 4.556 0.001 0.000 0.338 261 H C -0.802 174.257 175.328 -0.449 0.000 1.057 261 H CA -0.749 55.051 56.048 -0.413 0.000 1.202 261 H CB 1.633 31.100 29.762 -0.493 0.000 1.466 261 H HN 0.427 nan 8.280 nan 0.000 0.499 262 V N 3.279 123.077 119.914 -0.193 0.000 2.495 262 V HA 0.136 4.256 4.120 0.000 0.000 0.298 262 V C -0.154 175.859 176.094 -0.136 0.000 1.031 262 V CA -0.666 61.521 62.300 -0.188 0.000 0.871 262 V CB 1.826 33.538 31.823 -0.186 0.000 0.988 262 V HN 0.680 nan 8.190 nan 0.000 0.432 263 Q N 3.433 123.163 119.800 -0.116 0.000 2.348 263 Q HA 0.645 4.985 4.340 0.000 0.000 0.271 263 Q C -1.089 174.900 176.000 -0.019 0.000 1.067 263 Q CA -0.376 55.393 55.803 -0.057 0.000 0.839 263 Q CB 1.723 30.442 28.738 -0.032 0.000 1.354 263 Q HN 0.897 nan 8.270 nan 0.000 0.447 264 H N 0.078 119.062 119.070 -0.144 0.000 2.987 264 H HA 0.195 4.752 4.556 0.000 0.000 0.316 264 H C -0.340 174.928 175.328 -0.099 0.000 1.380 264 H CA 0.413 56.365 56.048 -0.160 0.000 1.160 264 H CB 1.444 31.082 29.762 -0.206 0.000 1.865 264 H HN 0.796 nan 8.280 nan 0.000 0.521 265 S N 0.310 115.616 115.700 -0.656 0.000 2.461 265 S HA -0.134 4.336 4.470 0.000 0.000 0.228 265 S C 1.738 176.222 174.600 -0.194 0.000 1.005 265 S CA 1.143 59.121 58.200 -0.371 0.000 0.942 265 S CB -0.220 62.744 63.200 -0.394 0.000 0.776 265 S HN 0.517 nan 8.310 nan 0.000 0.514 266 S N 1.307 116.953 115.700 -0.090 0.000 2.470 266 S HA 0.259 4.729 4.470 0.000 0.000 0.225 266 S C 0.646 175.298 174.600 0.087 0.000 1.006 266 S CA -0.324 57.950 58.200 0.122 0.000 0.934 266 S CB -0.680 62.735 63.200 0.358 0.000 0.778 266 S HN 0.494 nan 8.310 nan 0.000 0.517 267 L N 1.368 122.637 121.223 0.077 0.000 2.350 267 L HA 0.515 4.855 4.340 0.000 0.000 0.275 267 L C 1.548 178.420 176.870 0.003 0.000 1.099 267 L CA -0.239 54.619 54.840 0.031 0.000 0.808 267 L CB 1.029 43.100 42.059 0.021 0.000 1.149 267 L HN 0.238 nan 8.230 nan 0.000 0.442 268 A N 2.733 125.553 122.820 -0.001 0.000 1.968 268 A HA -0.018 4.302 4.320 0.000 0.000 0.217 268 A C 0.466 178.044 177.584 -0.010 0.000 1.169 268 A CA 1.065 53.098 52.037 -0.007 0.000 0.638 268 A CB -0.041 18.956 19.000 -0.005 0.000 0.812 268 A HN 0.790 nan 8.150 nan 0.000 0.446 269 Q N -1.495 118.298 119.800 -0.012 0.000 2.482 269 Q HA 0.518 4.859 4.340 0.000 0.000 0.286 269 Q C -3.096 172.891 176.000 -0.022 0.000 1.007 269 Q CA -2.283 53.511 55.803 -0.014 0.000 0.801 269 Q CB 0.540 29.270 28.738 -0.013 0.000 1.455 269 Q HN 0.031 nan 8.270 nan 0.000 0.398 270 P HA 0.049 nan 4.420 nan 0.000 0.267 270 P C -0.940 176.320 177.300 -0.066 0.000 1.200 270 P CA -0.218 62.860 63.100 -0.037 0.000 0.772 270 P CB 0.541 32.234 31.700 -0.013 0.000 0.855 271 L N 2.551 123.718 121.223 -0.093 0.000 2.375 271 L HA 0.470 4.810 4.340 0.000 0.000 0.268 271 L C 0.188 176.945 176.870 -0.188 0.000 1.058 271 L CA -0.563 54.208 54.840 -0.115 0.000 0.803 271 L CB 1.587 43.584 42.059 -0.103 0.000 1.212 271 L HN 0.164 nan 8.230 nan 0.000 0.451 272 V N 1.778 121.571 119.914 -0.201 0.000 2.760 272 V HA 0.625 4.745 4.120 0.000 0.000 0.309 272 V C -1.052 174.941 176.094 -0.169 0.000 1.077 272 V CA -0.694 61.423 62.300 -0.306 0.000 0.910 272 V CB 2.397 33.995 31.823 -0.374 0.000 1.008 272 V HN 0.357 nan 8.190 nan 0.000 0.424 273 V N 6.058 125.888 119.914 -0.140 0.000 2.462 273 V HA 0.412 4.532 4.120 0.000 0.000 0.288 273 V C -2.427 173.705 176.094 0.064 0.000 1.020 273 V CA -1.224 61.053 62.300 -0.038 0.000 0.857 273 V CB 2.145 33.941 31.823 -0.044 0.000 1.013 273 V HN 0.743 nan 8.190 nan 0.000 0.431 274 P HA 0.202 nan 4.420 nan 0.000 0.279 274 P C -1.224 176.281 177.300 0.341 0.000 1.252 274 P CA -0.517 62.730 63.100 0.244 0.000 0.811 274 P CB 1.514 33.305 31.700 0.151 0.000 1.035 275 W N 2.850 124.317 121.300 0.279 0.000 2.278 275 W HA 0.218 4.878 4.660 0.001 0.000 0.317 275 W C -0.350 176.267 176.519 0.164 0.000 1.030 275 W CA -0.465 57.028 57.345 0.246 0.000 1.334 275 W CB 0.642 30.294 29.460 0.319 0.000 1.215 275 W HN 0.221 nan 8.180 nan 0.000 0.405 276 E N 5.072 125.007 120.200 -0.441 0.000 2.070 276 E HA 0.270 4.621 4.350 0.000 0.000 0.282 276 E C 0.592 176.629 176.600 -0.939 0.000 1.104 276 E CA -0.010 56.090 56.400 -0.500 0.000 0.876 276 E CB 0.686 30.237 29.700 -0.249 0.000 1.055 276 E HN 0.573 nan 8.360 nan 0.000 0.401 277 A N 0.000 122.201 122.820 -1.032 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 51.429 52.037 -1.013 0.000 0.836 277 A CB 0.000 18.662 19.000 -0.564 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486