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 3cxc_1_L DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 R N 0.912 121.457 120.500 0.075 0.000 2.585 2 R HA 0.321 4.661 4.340 0.000 0.000 0.275 2 R C 0.975 177.365 176.300 0.151 0.000 1.018 2 R CA 0.812 56.961 56.100 0.083 0.000 1.072 2 R CB 0.415 30.743 30.300 0.047 0.000 0.953 2 R HN 0.934 nan 8.270 nan 0.000 0.419 3 S N 1.792 117.579 115.700 0.145 0.000 2.624 3 S HA 0.186 4.656 4.470 0.000 0.000 0.263 3 S C 1.206 175.941 174.600 0.226 0.000 1.287 3 S CA -0.247 58.058 58.200 0.176 0.000 0.990 3 S CB 1.625 64.993 63.200 0.281 0.000 0.950 3 S HN 0.671 nan 8.310 nan 0.000 0.561 4 A N 0.457 123.298 122.820 0.035 0.000 2.014 4 A HA 0.112 4.432 4.320 0.000 0.000 0.218 4 A C 1.736 179.380 177.584 0.100 0.000 1.163 4 A CA 0.758 52.803 52.037 0.012 0.000 0.652 4 A CB -1.150 17.698 19.000 -0.254 0.000 0.808 4 A HN 0.898 nan 8.150 nan 0.000 0.449 5 Y N 1.206 121.598 120.300 0.154 0.000 2.145 5 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 5 Y C 3.024 178.980 175.900 0.094 0.000 1.145 5 Y CA 1.499 59.659 58.100 0.100 0.000 1.148 5 Y CB -0.453 38.038 38.460 0.051 0.000 0.981 5 Y HN 0.455 nan 8.280 nan 0.000 0.507 6 S N -0.600 115.233 115.700 0.222 0.000 2.488 6 S HA -0.264 4.206 4.470 0.000 0.000 0.246 6 S C 1.390 175.924 174.600 -0.111 0.000 0.992 6 S CA 1.375 59.587 58.200 0.019 0.000 0.963 6 S CB -0.939 62.211 63.200 -0.083 0.000 0.754 6 S HN 0.497 nan 8.310 nan 0.000 0.519 7 Y N 1.236 121.577 120.300 0.068 0.000 2.262 7 Y HA 0.311 4.861 4.550 0.000 0.000 0.295 7 Y C 2.352 178.301 175.900 0.083 0.000 1.121 7 Y CA 0.396 58.528 58.100 0.052 0.000 1.144 7 Y CB -0.362 38.112 38.460 0.023 0.000 1.043 7 Y HN 0.197 nan 8.280 nan 0.000 0.528 8 I N -0.015 120.711 120.570 0.261 0.000 2.194 8 I HA -0.377 3.793 4.170 0.000 0.000 0.246 8 I C 2.604 178.880 176.117 0.266 0.000 1.093 8 I CA 1.676 63.127 61.300 0.251 0.000 1.355 8 I CB -0.417 37.706 38.000 0.206 0.000 1.046 8 I HN 0.157 nan 8.210 nan 0.000 0.413 9 R N 0.962 121.561 120.500 0.165 0.000 2.070 9 R HA -0.237 4.103 4.340 0.000 0.000 0.233 9 R C 2.312 178.687 176.300 0.124 0.000 1.137 9 R CA 1.878 58.049 56.100 0.119 0.000 0.945 9 R CB -0.143 30.187 30.300 0.050 0.000 0.845 9 R HN 0.171 nan 8.270 nan 0.000 0.430 10 E N 0.346 120.581 120.200 0.058 0.000 2.058 10 E HA -0.175 4.175 4.350 0.000 0.000 0.194 10 E C 1.704 178.336 176.600 0.054 0.000 0.997 10 E CA 1.860 58.273 56.400 0.020 0.000 0.801 10 E CB -0.302 29.363 29.700 -0.059 0.000 0.746 10 E HN 0.456 nan 8.360 nan 0.000 0.450 11 A N -0.505 122.365 122.820 0.083 0.000 1.940 11 A HA -0.179 4.141 4.320 0.000 0.000 0.219 11 A C 1.932 179.472 177.584 -0.073 0.000 1.176 11 A CA 1.571 53.613 52.037 0.009 0.000 0.631 11 A CB -1.155 17.856 19.000 0.019 0.000 0.814 11 A HN 0.510 nan 8.150 nan 0.000 0.446 12 W N 0.105 121.408 121.300 0.006 0.000 2.937 12 W HA 0.130 4.790 4.660 -0.000 0.000 0.245 12 W C 1.969 178.492 176.519 0.007 0.000 1.306 12 W CA 0.730 58.080 57.345 0.008 0.000 1.470 12 W CB 0.157 29.615 29.460 -0.003 0.000 1.132 12 W HN 0.273 nan 8.180 nan 0.000 0.675 13 K N 0.330 120.817 120.400 0.144 0.000 2.211 13 K HA -0.049 4.271 4.320 0.000 0.000 0.203 13 K C 0.515 177.146 176.600 0.052 0.000 1.050 13 K CA 0.925 57.268 56.287 0.094 0.000 0.945 13 K CB -0.045 32.486 32.500 0.052 0.000 0.732 13 K HN 0.075 nan 8.250 nan 0.000 0.451 14 R N 0.613 121.112 120.500 -0.002 0.000 2.653 14 R HA 0.134 4.474 4.340 0.000 0.000 0.269 14 R C -2.336 173.898 176.300 -0.109 0.000 1.603 14 R CA -1.041 55.039 56.100 -0.033 0.000 1.671 14 R CB 0.914 31.195 30.300 -0.033 0.000 1.300 14 R HN -0.015 nan 8.270 nan 0.000 0.668 15 P HA -0.167 nan 4.420 nan 0.000 0.231 15 P C 0.085 177.257 177.300 -0.215 0.000 1.154 15 P CA 1.088 63.994 63.100 -0.323 0.000 0.762 15 P CB 0.270 31.788 31.700 -0.303 0.000 0.790 16 K N -0.972 119.355 120.400 -0.122 0.000 2.387 16 K HA 0.143 4.463 4.320 0.000 0.000 0.203 16 K C 0.601 177.146 176.600 -0.092 0.000 1.030 16 K CA -0.069 56.167 56.287 -0.086 0.000 1.099 16 K CB 0.721 33.199 32.500 -0.037 0.000 0.863 16 K HN 0.183 nan 8.250 nan 0.000 0.529 17 E N 0.073 120.207 120.200 -0.110 0.000 2.264 17 E HA 0.324 4.674 4.350 0.000 0.000 0.260 17 E C 0.640 177.170 176.600 -0.117 0.000 0.961 17 E CA -0.370 55.972 56.400 -0.096 0.000 0.834 17 E CB 1.114 30.770 29.700 -0.074 0.000 1.230 17 E HN 0.166 nan 8.360 nan 0.000 0.412 18 G N 1.155 109.897 108.800 -0.096 0.000 2.549 18 G HA2 -0.399 3.561 3.960 0.000 0.000 0.338 18 G HA3 -0.399 3.561 3.960 0.000 0.000 0.338 18 G C 0.902 175.728 174.900 -0.123 0.000 1.342 18 G CA 1.005 46.047 45.100 -0.097 0.000 0.935 18 G HN 0.596 nan 8.290 nan 0.000 0.534 19 Q N -0.881 118.852 119.800 -0.112 0.000 2.029 19 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 19 Q C 2.790 178.687 176.000 -0.172 0.000 0.999 19 Q CA 1.858 57.586 55.803 -0.126 0.000 0.857 19 Q CB -0.171 28.513 28.738 -0.090 0.000 0.926 19 Q HN 0.594 nan 8.270 nan 0.000 0.415 20 I N 0.512 120.964 120.570 -0.196 0.000 2.300 20 I HA -0.362 3.808 4.170 0.000 0.000 0.252 20 I C 2.171 178.118 176.117 -0.283 0.000 1.119 20 I CA 1.188 62.317 61.300 -0.285 0.000 1.384 20 I CB -0.218 37.501 38.000 -0.468 0.000 1.062 20 I HN 0.237 nan 8.210 nan 0.000 0.426 21 A N 0.285 122.967 122.820 -0.231 0.000 1.849 21 A HA -0.346 3.974 4.320 0.000 0.000 0.217 21 A C 2.247 179.733 177.584 -0.163 0.000 1.202 21 A CA 2.239 54.168 52.037 -0.181 0.000 0.629 21 A CB -0.984 17.927 19.000 -0.150 0.000 0.834 21 A HN 0.603 nan 8.150 nan 0.000 0.447 22 E N -0.460 119.616 120.200 -0.206 0.000 2.118 22 E HA -0.184 4.166 4.350 0.000 0.000 0.195 22 E C 1.976 178.331 176.600 -0.409 0.000 0.992 22 E CA 1.043 57.273 56.400 -0.283 0.000 0.804 22 E CB -0.221 29.282 29.700 -0.328 0.000 0.741 22 E HN 0.614 nan 8.360 nan 0.000 0.458 23 L N -0.044 120.979 121.223 -0.333 0.000 1.989 23 L HA -0.259 4.081 4.340 0.000 0.000 0.211 23 L C 2.623 179.351 176.870 -0.237 0.000 1.071 23 L CA 1.078 55.750 54.840 -0.280 0.000 0.749 23 L CB -0.384 41.565 42.059 -0.184 0.000 0.890 23 L HN 0.351 nan 8.230 nan 0.000 0.431 24 M N -1.393 118.076 119.600 -0.219 0.000 2.065 24 M HA -0.297 4.183 4.480 0.000 0.000 0.259 24 M C 2.081 178.284 176.300 -0.163 0.000 1.069 24 M CA 1.835 56.998 55.300 -0.229 0.000 1.110 24 M CB -1.700 30.817 32.600 -0.139 0.000 1.328 24 M HN 0.414 nan 8.290 nan 0.000 0.405 25 W N 0.982 122.155 121.300 -0.212 0.000 2.305 25 W HA -0.239 4.421 4.660 -0.000 0.000 0.308 25 W C 2.388 178.868 176.519 -0.065 0.000 1.226 25 W CA 2.300 59.574 57.345 -0.118 0.000 1.253 25 W CB -0.662 28.746 29.460 -0.086 0.000 1.146 25 W HN 0.416 nan 8.180 nan 0.000 0.507 26 H N -0.942 118.109 119.070 -0.032 0.000 2.256 26 H HA -0.115 4.441 4.556 0.000 0.000 0.301 26 H C 2.396 177.471 175.328 -0.422 0.000 1.062 26 H CA 1.534 57.460 56.048 -0.204 0.000 1.283 26 H CB -0.324 29.390 29.762 -0.079 0.000 1.379 26 H HN -0.016 nan 8.280 nan 0.000 0.493 27 R N 0.552 120.831 120.500 -0.368 0.000 2.115 27 R HA -0.215 4.125 4.340 0.000 0.000 0.239 27 R C 2.570 178.208 176.300 -1.104 0.000 1.133 27 R CA 2.058 57.657 56.100 -0.835 0.000 0.935 27 R CB -0.374 29.175 30.300 -1.251 0.000 0.853 27 R HN 0.345 nan 8.270 nan 0.000 0.433 28 M N 0.570 119.567 119.600 -1.006 0.000 2.108 28 M HA -0.319 4.161 4.480 0.000 0.000 0.257 28 M C 2.394 178.434 176.300 -0.432 0.000 1.071 28 M CA 1.831 56.691 55.300 -0.734 0.000 1.093 28 M CB -0.454 31.915 32.600 -0.385 0.000 1.345 28 M HN 0.285 nan 8.290 nan 0.000 0.403 29 Q N -0.179 119.371 119.800 -0.417 0.000 2.152 29 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 29 Q C 1.830 177.706 176.000 -0.206 0.000 0.985 29 Q CA 1.718 57.336 55.803 -0.308 0.000 0.863 29 Q CB -0.146 28.351 28.738 -0.402 0.000 0.904 29 Q HN 0.610 nan 8.270 nan 0.000 0.422 30 E N -0.701 119.354 120.200 -0.242 0.000 2.076 30 E HA -0.141 4.209 4.350 0.000 0.000 0.190 30 E C 1.686 178.299 176.600 0.023 0.000 0.979 30 E CA 0.531 56.866 56.400 -0.108 0.000 0.807 30 E CB 0.004 29.640 29.700 -0.106 0.000 0.761 30 E HN 0.396 nan 8.360 nan 0.000 0.454 31 W N 1.438 122.564 121.300 -0.290 0.000 2.321 31 W HA -0.137 4.523 4.660 -0.000 0.000 0.306 31 W C 2.011 178.419 176.519 -0.185 0.000 1.217 31 W CA 0.858 57.973 57.345 -0.382 0.000 1.257 31 W CB -0.731 28.167 29.460 -0.937 0.000 1.145 31 W HN 0.059 nan 8.180 nan 0.000 0.509 32 R N -0.119 120.436 120.500 0.092 0.000 2.237 32 R HA -0.090 4.250 4.340 0.000 0.000 0.219 32 R C 1.301 177.700 176.300 0.166 0.000 1.080 32 R CA 0.980 57.185 56.100 0.175 0.000 0.995 32 R CB -0.348 30.048 30.300 0.159 0.000 0.875 32 R HN 0.129 nan 8.270 nan 0.000 0.462 33 N N 0.461 119.223 118.700 0.103 0.000 2.236 33 N HA 0.023 4.763 4.740 0.000 0.000 0.196 33 N C -0.147 175.416 175.510 0.088 0.000 1.114 33 N CA 0.329 53.428 53.050 0.082 0.000 0.859 33 N CB 0.537 39.048 38.487 0.040 0.000 0.982 33 N HN 0.345 nan 8.380 nan 0.000 0.493 34 E N 1.211 121.477 120.200 0.109 0.000 2.359 34 E HA 0.258 4.608 4.350 0.000 0.000 0.255 34 E C -1.853 174.813 176.600 0.110 0.000 1.191 34 E CA -1.461 54.995 56.400 0.094 0.000 0.952 34 E CB 0.419 30.164 29.700 0.076 0.000 1.152 34 E HN 0.103 nan 8.360 nan 0.000 0.496 35 P HA 0.116 nan 4.420 nan 0.000 0.312 35 P C -0.117 177.246 177.300 0.105 0.000 1.308 35 P CA -0.120 63.030 63.100 0.083 0.000 0.743 35 P CB 0.526 32.256 31.700 0.050 0.000 1.364 36 A N -0.355 122.514 122.820 0.081 0.000 1.872 36 A HA 0.071 4.391 4.320 0.000 0.000 0.214 36 A C 1.041 178.669 177.584 0.073 0.000 1.187 36 A CA 1.402 53.488 52.037 0.082 0.000 0.614 36 A CB -0.870 18.159 19.000 0.048 0.000 0.826 36 A HN 0.320 nan 8.150 nan 0.000 0.442 37 V N 0.514 120.459 119.914 0.052 0.000 2.376 37 V HA 0.444 4.564 4.120 0.000 0.000 0.287 37 V C -1.011 175.124 176.094 0.069 0.000 1.015 37 V CA -0.449 61.890 62.300 0.065 0.000 0.834 37 V CB 1.370 33.226 31.823 0.056 0.000 1.001 37 V HN 0.079 nan 8.190 nan 0.000 0.428 38 V N 6.097 126.047 119.914 0.060 0.000 2.407 38 V HA 0.465 4.585 4.120 0.000 0.000 0.291 38 V C 0.377 176.512 176.094 0.069 0.000 1.018 38 V CA -0.693 61.639 62.300 0.054 0.000 0.842 38 V CB 1.835 33.660 31.823 0.003 0.000 0.996 38 V HN 0.906 nan 8.190 nan 0.000 0.426 39 R N 5.942 126.524 120.500 0.137 0.000 2.590 39 R HA 0.516 4.856 4.340 0.000 0.000 0.274 39 R C -0.547 175.778 176.300 0.041 0.000 1.061 39 R CA -0.077 56.086 56.100 0.105 0.000 1.081 39 R CB 0.595 30.996 30.300 0.169 0.000 0.984 39 R HN 0.783 nan 8.270 nan 0.000 0.448 40 I N 0.064 120.638 120.570 0.008 0.000 2.619 40 I HA 0.288 4.458 4.170 0.000 0.000 0.292 40 I C 0.285 176.414 176.117 0.021 0.000 1.100 40 I CA -0.889 60.420 61.300 0.015 0.000 1.043 40 I CB 2.456 40.457 38.000 0.001 0.000 1.239 40 I HN 0.691 nan 8.210 nan 0.000 0.420 41 E N 2.887 123.109 120.200 0.036 0.000 2.160 41 E HA -0.046 4.304 4.350 0.000 0.000 0.195 41 E C 0.023 176.661 176.600 0.064 0.000 0.991 41 E CA 1.153 57.581 56.400 0.046 0.000 0.810 41 E CB 0.323 30.050 29.700 0.046 0.000 0.742 41 E HN 0.449 nan 8.360 nan 0.000 0.466 42 R N 0.060 120.591 120.500 0.052 0.000 2.673 42 R HA 0.342 4.682 4.340 0.000 0.000 0.281 42 R C -2.748 173.547 176.300 -0.009 0.000 0.991 42 R CA -2.326 53.798 56.100 0.040 0.000 0.896 42 R CB 1.287 31.619 30.300 0.054 0.000 1.201 42 R HN -0.108 nan 8.270 nan 0.000 0.457 43 P HA 0.123 nan 4.420 nan 0.000 0.268 43 P C 0.422 177.713 177.300 -0.016 0.000 1.204 43 P CA 0.043 63.078 63.100 -0.107 0.000 0.768 43 P CB 0.664 32.145 31.700 -0.365 0.000 0.842 44 T N 2.016 116.614 114.554 0.074 0.000 2.904 44 T HA -0.031 4.319 4.350 0.000 0.000 0.267 44 T C 0.717 175.414 174.700 -0.005 0.000 1.059 44 T CA 1.117 63.285 62.100 0.113 0.000 1.137 44 T CB -0.138 68.880 68.868 0.250 0.000 0.879 44 T HN 0.348 nan 8.240 nan 0.000 0.467 45 R N 1.320 121.678 120.500 -0.236 0.000 2.790 45 R HA 0.390 4.730 4.340 0.000 0.000 0.274 45 R C 0.907 176.963 176.300 -0.407 0.000 1.334 45 R CA -0.216 55.586 56.100 -0.496 0.000 1.543 45 R CB 0.205 29.853 30.300 -1.087 0.000 1.154 45 R HN 0.229 nan 8.270 nan 0.000 0.601 46 L N 1.820 122.938 121.223 -0.175 0.000 2.021 46 L HA -0.337 4.003 4.340 0.000 0.000 0.215 46 L C 2.029 178.832 176.870 -0.111 0.000 1.074 46 L CA 2.083 56.857 54.840 -0.110 0.000 0.760 46 L CB -0.145 41.964 42.059 0.083 0.000 0.889 46 L HN 0.637 nan 8.230 nan 0.000 0.433 47 D N -0.914 119.455 120.400 -0.051 0.000 2.087 47 D HA -0.284 4.356 4.640 0.000 0.000 0.192 47 D C 2.087 178.262 176.300 -0.208 0.000 0.993 47 D CA 1.038 54.976 54.000 -0.104 0.000 0.828 47 D CB -0.615 40.178 40.800 -0.010 0.000 0.968 47 D HN 0.190 nan 8.370 nan 0.000 0.448 48 R N 1.298 121.616 120.500 -0.303 0.000 2.115 48 R HA -0.161 4.179 4.340 0.000 0.000 0.239 48 R C 2.529 178.659 176.300 -0.283 0.000 1.133 48 R CA 1.846 57.713 56.100 -0.388 0.000 0.935 48 R CB -1.293 28.524 30.300 -0.805 0.000 0.853 48 R HN 0.387 nan 8.270 nan 0.000 0.433 49 A N 1.197 123.819 122.820 -0.330 0.000 1.852 49 A HA -0.251 4.069 4.320 0.000 0.000 0.217 49 A C 2.281 179.882 177.584 0.030 0.000 1.215 49 A CA 2.194 54.171 52.037 -0.101 0.000 0.641 49 A CB -0.739 18.046 19.000 -0.359 0.000 0.838 49 A HN 0.413 nan 8.150 nan 0.000 0.450 50 R N -0.800 119.709 120.500 0.014 0.000 2.119 50 R HA -0.169 4.171 4.340 0.000 0.000 0.246 50 R C 2.648 178.944 176.300 -0.007 0.000 1.146 50 R CA 1.663 57.807 56.100 0.072 0.000 0.962 50 R CB -0.600 29.653 30.300 -0.078 0.000 0.863 50 R HN 0.584 nan 8.270 nan 0.000 0.442 51 S N 0.665 116.323 115.700 -0.070 0.000 2.382 51 S HA -0.036 4.434 4.470 0.000 0.000 0.228 51 S C 1.873 176.470 174.600 -0.006 0.000 1.027 51 S CA 0.852 59.017 58.200 -0.058 0.000 0.991 51 S CB -0.037 63.111 63.200 -0.086 0.000 0.823 51 S HN 0.247 nan 8.310 nan 0.000 0.469 52 L N -0.131 121.105 121.223 0.022 0.000 2.291 52 L HA 0.132 4.472 4.340 0.000 0.000 0.214 52 L C 1.904 178.827 176.870 0.089 0.000 1.120 52 L CA 1.079 55.958 54.840 0.065 0.000 0.799 52 L CB -0.397 41.728 42.059 0.109 0.000 0.925 52 L HN 0.658 nan 8.230 nan 0.000 0.446 53 G N -2.216 106.641 108.800 0.095 0.000 2.559 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.202 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.202 53 G C 0.049 175.010 174.900 0.101 0.000 0.992 53 G CA -0.458 44.701 45.100 0.099 0.000 0.764 53 G HN 0.142 nan 8.290 nan 0.000 0.525 54 Y N 2.012 122.307 120.300 -0.008 0.000 2.607 54 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 54 Y C 0.350 176.232 175.900 -0.029 0.000 1.261 54 Y CA 0.770 58.859 58.100 -0.019 0.000 1.480 54 Y CB 0.525 38.982 38.460 -0.004 0.000 1.358 54 Y HN 0.096 nan 8.280 nan 0.000 0.630 55 K N 3.415 123.280 120.400 -0.892 0.000 2.561 55 K HA 0.523 4.843 4.320 0.000 0.000 0.254 55 K C -1.560 174.471 176.600 -0.948 0.000 0.942 55 K CA -0.699 55.193 56.287 -0.659 0.000 0.818 55 K CB 1.732 34.038 32.500 -0.323 0.000 1.306 55 K HN 0.706 nan 8.250 nan 0.000 0.435 56 A N 3.732 126.231 122.820 -0.534 0.000 2.655 56 A HA 0.188 4.508 4.320 0.000 0.000 0.297 56 A C -0.237 177.215 177.584 -0.220 0.000 1.461 56 A CA 0.627 52.492 52.037 -0.286 0.000 1.146 56 A CB -0.347 18.636 19.000 -0.028 0.000 1.108 56 A HN 0.655 nan 8.150 nan 0.000 0.550 57 K N 1.766 122.010 120.400 -0.261 0.000 2.575 57 K HA 0.277 4.597 4.320 0.000 0.000 0.279 57 K C -0.832 175.640 176.600 -0.214 0.000 0.969 57 K CA -0.678 55.491 56.287 -0.196 0.000 0.868 57 K CB 1.108 33.491 32.500 -0.195 0.000 1.457 57 K HN 0.678 nan 8.250 nan 0.000 0.426 58 Q N 0.557 120.227 119.800 -0.216 0.000 2.330 58 Q HA 0.197 4.537 4.340 0.000 0.000 0.279 58 Q C 0.592 176.316 176.000 -0.460 0.000 1.024 58 Q CA 1.317 56.910 55.803 -0.349 0.000 0.900 58 Q CB 0.667 29.151 28.738 -0.422 0.000 1.221 58 Q HN 0.953 nan 8.270 nan 0.000 0.396 59 G N 2.412 110.944 108.800 -0.446 0.000 2.157 59 G HA2 -0.241 3.720 3.960 0.000 0.000 0.239 59 G HA3 -0.241 3.720 3.960 0.000 0.000 0.239 59 G C 0.027 174.796 174.900 -0.219 0.000 0.982 59 G CA -0.362 44.541 45.100 -0.327 0.000 0.650 59 G HN 0.551 nan 8.290 nan 0.000 0.527 60 I N 0.518 120.960 120.570 -0.214 0.000 2.404 60 I HA 0.662 4.832 4.170 0.000 0.000 0.293 60 I C -0.292 175.745 176.117 -0.134 0.000 0.992 60 I CA -1.115 60.076 61.300 -0.183 0.000 1.149 60 I CB 1.580 39.431 38.000 -0.250 0.000 1.315 60 I HN -0.077 nan 8.210 nan 0.000 0.446 61 I N 6.321 126.811 120.570 -0.133 0.000 2.647 61 I HA 0.472 4.642 4.170 0.000 0.000 0.295 61 I C -0.432 175.600 176.117 -0.142 0.000 1.078 61 I CA -0.612 60.590 61.300 -0.164 0.000 1.048 61 I CB 2.259 40.060 38.000 -0.332 0.000 1.239 61 I HN 0.121 nan 8.210 nan 0.000 0.421 62 V N 5.570 125.419 119.914 -0.108 0.000 2.769 62 V HA 0.818 4.938 4.120 0.000 0.000 0.312 62 V C -0.793 175.216 176.094 -0.142 0.000 1.061 62 V CA -0.752 61.486 62.300 -0.104 0.000 0.931 62 V CB 2.314 34.114 31.823 -0.038 0.000 1.010 62 V HN 0.449 nan 8.190 nan 0.000 0.433 63 V N 3.113 122.936 119.914 -0.151 0.000 2.891 63 V HA 0.506 4.626 4.120 0.000 0.000 0.304 63 V C -0.451 175.573 176.094 -0.117 0.000 1.171 63 V CA -0.859 61.385 62.300 -0.092 0.000 0.943 63 V CB 2.079 33.895 31.823 -0.012 0.000 1.037 63 V HN 0.900 nan 8.190 nan 0.000 0.427 64 R N 2.418 122.841 120.500 -0.128 0.000 2.297 64 R HA 0.771 5.111 4.340 0.000 0.000 0.308 64 R C -1.505 174.761 176.300 -0.058 0.000 1.029 64 R CA -0.266 55.721 56.100 -0.189 0.000 0.929 64 R CB 1.539 31.587 30.300 -0.419 0.000 1.046 64 R HN 0.575 nan 8.270 nan 0.000 0.461 65 V N 3.765 123.687 119.914 0.014 0.000 2.483 65 V HA 0.505 4.625 4.120 0.000 0.000 0.297 65 V C -0.308 175.864 176.094 0.129 0.000 1.027 65 V CA -0.934 61.409 62.300 0.072 0.000 0.855 65 V CB 1.535 33.377 31.823 0.032 0.000 0.995 65 V HN 0.948 nan 8.190 nan 0.000 0.424 66 A N 6.722 129.622 122.820 0.134 0.000 2.289 66 A HA 0.854 5.174 4.320 0.000 0.000 0.298 66 A C -0.587 176.964 177.584 -0.054 0.000 1.208 66 A CA -0.340 51.678 52.037 -0.031 0.000 0.845 66 A CB 0.303 19.411 19.000 0.181 0.000 1.125 66 A HN 0.616 nan 8.150 nan 0.000 0.517 67 I N 2.831 123.319 120.570 -0.137 0.000 2.608 67 I HA 0.400 4.570 4.170 0.000 0.000 0.295 67 I C 0.319 176.346 176.117 -0.149 0.000 1.049 67 I CA -0.805 60.435 61.300 -0.099 0.000 1.063 67 I CB 1.797 39.759 38.000 -0.063 0.000 1.248 67 I HN 0.916 nan 8.210 nan 0.000 0.424 68 R N 4.688 125.109 120.500 -0.132 0.000 2.643 68 R HA 0.287 4.627 4.340 0.000 0.000 0.270 68 R C -0.695 175.539 176.300 -0.109 0.000 1.061 68 R CA -0.108 55.898 56.100 -0.156 0.000 1.107 68 R CB 0.600 30.825 30.300 -0.124 0.000 0.999 68 R HN 0.543 nan 8.270 nan 0.000 0.460 69 K N 0.575 120.911 120.400 -0.107 0.000 2.098 69 K HA 0.548 4.868 4.320 0.000 0.000 0.244 69 K C -0.077 176.498 176.600 -0.042 0.000 1.014 69 K CA 0.300 56.551 56.287 -0.059 0.000 0.917 69 K CB 0.775 33.246 32.500 -0.047 0.000 1.072 69 K HN 0.946 nan 8.250 nan 0.000 0.477 70 G N 0.187 108.975 108.800 -0.021 0.000 2.661 70 G HA2 -0.195 3.764 3.960 0.000 0.000 0.685 70 G HA3 -0.195 3.764 3.960 0.000 0.000 0.685 70 G C -0.161 174.732 174.900 -0.011 0.000 1.298 70 G CA -0.412 44.680 45.100 -0.015 0.000 0.855 70 G HN 0.712 nan 8.290 nan 0.000 0.560 71 S N -0.782 114.914 115.700 -0.006 0.000 2.650 71 S HA 0.575 5.045 4.470 0.000 0.000 0.251 71 S C 1.178 175.774 174.600 -0.006 0.000 1.325 71 S CA 0.887 59.085 58.200 -0.003 0.000 0.967 71 S CB 0.950 64.151 63.200 0.002 0.000 1.000 71 S HN 2.364 nan 8.310 nan 0.000 0.584 72 S N -0.287 115.412 115.700 -0.002 0.000 2.549 72 S HA 0.269 4.739 4.470 0.000 0.000 0.283 72 S C -0.192 174.406 174.600 -0.003 0.000 1.320 72 S CA -0.568 57.631 58.200 -0.003 0.000 1.058 72 S CB -0.251 62.951 63.200 0.003 0.000 0.882 72 S HN 0.566 nan 8.310 nan 0.000 0.498 73 R N 3.136 123.631 120.500 -0.007 0.000 2.308 73 R HA 0.323 4.663 4.340 0.000 0.000 0.325 73 R C 0.207 176.505 176.300 -0.003 0.000 1.161 73 R CA 0.047 56.142 56.100 -0.008 0.000 1.022 73 R CB 0.002 30.294 30.300 -0.014 0.000 1.091 73 R HN 0.555 nan 8.270 nan 0.000 0.497 74 R N 0.949 121.450 120.500 0.002 0.000 2.711 74 R HA 0.480 4.820 4.340 0.000 0.000 0.284 74 R C -0.781 175.522 176.300 0.005 0.000 0.968 74 R CA -0.505 55.600 56.100 0.008 0.000 0.924 74 R CB 1.461 31.772 30.300 0.019 0.000 1.162 74 R HN 0.415 nan 8.270 nan 0.000 0.465 75 T N 3.047 117.605 114.554 0.006 0.000 2.837 75 T HA 0.278 4.628 4.350 0.000 0.000 0.285 75 T C -0.013 174.685 174.700 -0.002 0.000 0.984 75 T CA -0.553 61.543 62.100 -0.007 0.000 1.049 75 T CB 1.085 69.948 68.868 -0.009 0.000 0.947 75 T HN 0.485 nan 8.240 nan 0.000 0.472 76 R N 1.891 122.360 120.500 -0.051 0.000 2.594 76 R HA 0.276 4.616 4.340 0.000 0.000 0.272 76 R C -0.068 176.140 176.300 -0.154 0.000 1.074 76 R CA -0.631 55.403 56.100 -0.111 0.000 1.105 76 R CB 0.185 30.324 30.300 -0.267 0.000 1.008 76 R HN 0.648 nan 8.270 nan 0.000 0.472 77 F N 2.335 122.284 119.950 -0.002 0.000 2.607 77 F HA 0.121 4.649 4.527 0.000 0.000 0.374 77 F C 0.070 175.870 175.800 -0.001 0.000 1.104 77 F CA -0.423 57.576 58.000 -0.001 0.000 1.296 77 F CB 0.367 39.367 39.000 -0.001 0.000 1.085 77 F HN 0.502 nan 8.300 nan 0.000 0.584 78 N N 1.993 120.723 118.700 0.050 0.000 2.230 78 N HA 0.172 4.912 4.740 0.000 0.000 0.202 78 N C -0.747 174.815 175.510 0.088 0.000 1.119 78 N CA -0.060 52.989 53.050 -0.002 0.000 0.851 78 N CB 0.280 38.762 38.487 -0.009 0.000 0.990 78 N HN 0.528 nan 8.380 nan 0.000 0.497 79 K N -1.321 119.206 120.400 0.213 0.000 2.466 79 K HA 0.418 4.738 4.320 0.000 0.000 0.277 79 K C -0.290 176.441 176.600 0.219 0.000 1.039 79 K CA -1.088 55.303 56.287 0.173 0.000 0.904 79 K CB 0.881 33.440 32.500 0.098 0.000 1.506 79 K HN -0.064 nan 8.250 nan 0.000 0.441 80 G N 1.150 110.012 108.800 0.103 0.000 2.224 80 G HA2 0.126 4.086 3.960 0.000 0.000 0.239 80 G HA3 0.126 4.086 3.960 0.000 0.000 0.239 80 G C -0.391 174.468 174.900 -0.068 0.000 1.240 80 G CA 0.435 45.552 45.100 0.028 0.000 0.896 80 G HN 0.244 nan 8.290 nan 0.000 0.496 81 R N 0.022 120.389 120.500 -0.221 0.000 2.626 81 R HA 0.337 4.677 4.340 0.000 0.000 0.274 81 R C 0.202 176.324 176.300 -0.297 0.000 1.031 81 R CA -0.883 55.016 56.100 -0.334 0.000 0.898 81 R CB 1.391 31.272 30.300 -0.699 0.000 1.222 81 R HN 0.829 nan 8.270 nan 0.000 0.455 82 R N 1.002 121.383 120.500 -0.198 0.000 2.582 82 R HA 0.236 4.576 4.340 0.000 0.000 0.271 82 R C 0.698 176.896 176.300 -0.170 0.000 1.078 82 R CA 0.215 56.228 56.100 -0.146 0.000 1.127 82 R CB 0.798 31.043 30.300 -0.092 0.000 1.038 82 R HN 0.793 nan 8.270 nan 0.000 0.500 83 S N 1.381 117.008 115.700 -0.123 0.000 2.399 83 S HA -0.281 4.189 4.470 0.000 0.000 0.235 83 S C 1.669 176.216 174.600 -0.088 0.000 1.063 83 S CA 1.334 59.475 58.200 -0.099 0.000 1.070 83 S CB -0.351 62.817 63.200 -0.053 0.000 0.904 83 S HN 0.692 nan 8.310 nan 0.000 0.456 84 K N 1.078 121.434 120.400 -0.073 0.000 2.160 84 K HA -0.018 4.302 4.320 0.000 0.000 0.206 84 K C 1.628 178.189 176.600 -0.064 0.000 1.047 84 K CA 1.064 57.318 56.287 -0.055 0.000 0.930 84 K CB -0.213 32.260 32.500 -0.045 0.000 0.720 84 K HN 0.397 nan 8.250 nan 0.000 0.450 85 R N -0.690 119.745 120.500 -0.109 0.000 2.393 85 R HA 0.217 4.557 4.340 0.000 0.000 0.244 85 R C 1.523 177.713 176.300 -0.183 0.000 0.920 85 R CA -0.001 56.028 56.100 -0.119 0.000 1.076 85 R CB 0.010 30.237 30.300 -0.123 0.000 1.119 85 R HN 0.205 nan 8.270 nan 0.000 0.524 86 M N 0.890 120.350 119.600 -0.232 0.000 2.628 86 M HA 0.151 4.631 4.480 0.000 0.000 0.232 86 M C 0.121 176.505 176.300 0.141 0.000 1.128 86 M CA 0.233 55.378 55.300 -0.258 0.000 1.040 86 M CB -0.206 32.229 32.600 -0.276 0.000 1.608 86 M HN 0.001 nan 8.290 nan 0.000 0.507 87 M N -0.907 118.731 119.600 0.064 0.000 2.248 87 M HA 0.031 4.511 4.480 0.000 0.000 0.343 87 M C 0.453 176.817 176.300 0.107 0.000 1.243 87 M CA 0.170 55.516 55.300 0.077 0.000 1.025 87 M CB 0.275 32.896 32.600 0.035 0.000 1.759 87 M HN -0.101 nan 8.290 nan 0.000 0.452 88 V N 0.620 120.582 119.914 0.080 0.000 4.178 88 V HA -0.026 4.094 4.120 0.000 0.000 0.173 88 V C 1.645 177.760 176.094 0.036 0.000 1.265 88 V CA 0.143 62.480 62.300 0.062 0.000 1.269 88 V CB -0.201 31.657 31.823 0.058 0.000 1.466 88 V HN 0.886 nan 8.190 nan 0.000 0.573 89 N N 1.391 120.109 118.700 0.030 0.000 2.037 89 N HA -0.206 4.534 4.740 0.000 0.000 0.196 89 N C 1.671 177.191 175.510 0.017 0.000 1.034 89 N CA 1.787 54.849 53.050 0.019 0.000 0.861 89 N CB -0.313 38.185 38.487 0.018 0.000 1.039 89 N HN 0.413 nan 8.380 nan 0.000 0.427 90 R N 0.187 120.698 120.500 0.019 0.000 2.299 90 R HA 0.240 4.580 4.340 0.000 0.000 0.197 90 R C 0.381 176.689 176.300 0.014 0.000 0.971 90 R CA -0.093 56.016 56.100 0.015 0.000 1.030 90 R CB 0.080 30.389 30.300 0.014 0.000 0.932 90 R HN 0.217 nan 8.270 nan 0.000 0.477 91 I N 2.017 122.598 120.570 0.017 0.000 2.556 91 I HA -0.027 4.143 4.170 0.000 0.000 0.284 91 I C 0.598 176.721 176.117 0.011 0.000 1.114 91 I CA 0.443 61.752 61.300 0.015 0.000 1.418 91 I CB 0.868 38.881 38.000 0.021 0.000 1.394 91 I HN 0.102 nan 8.210 nan 0.000 0.552 92 T N 4.100 118.659 114.554 0.008 0.000 2.893 92 T HA 0.529 4.879 4.350 0.000 0.000 0.291 92 T C -0.099 174.604 174.700 0.004 0.000 1.028 92 T CA -1.244 60.860 62.100 0.005 0.000 0.995 92 T CB 1.634 70.505 68.868 0.005 0.000 1.051 92 T HN 0.392 nan 8.240 nan 0.000 0.470 93 R N 1.532 122.032 120.500 0.001 0.000 2.679 93 R HA 0.267 4.607 4.340 0.000 0.000 0.269 93 R C 0.686 176.986 176.300 -0.001 0.000 1.076 93 R CA -0.497 55.603 56.100 0.000 0.000 1.160 93 R CB 0.609 30.907 30.300 -0.004 0.000 1.054 93 R HN 0.767 nan 8.270 nan 0.000 0.507 94 K N 0.846 121.246 120.400 -0.000 0.000 2.444 94 K HA 0.041 4.361 4.320 0.000 0.000 0.193 94 K C 0.452 177.049 176.600 -0.005 0.000 1.024 94 K CA 0.434 56.720 56.287 -0.001 0.000 1.077 94 K CB 0.327 32.828 32.500 0.001 0.000 0.833 94 K HN 0.276 nan 8.250 nan 0.000 0.517 95 K N 2.480 122.875 120.400 -0.009 0.000 2.323 95 K HA 0.098 4.418 4.320 0.000 0.000 0.259 95 K C -0.800 175.784 176.600 -0.026 0.000 0.947 95 K CA -0.731 55.544 56.287 -0.019 0.000 0.819 95 K CB 0.884 33.372 32.500 -0.021 0.000 1.109 95 K HN 0.017 nan 8.250 nan 0.000 0.429 96 N N 4.487 123.168 118.700 -0.032 0.000 2.525 96 N HA 0.006 4.746 4.740 0.000 0.000 0.271 96 N C 1.183 176.652 175.510 -0.068 0.000 1.194 96 N CA -0.035 52.995 53.050 -0.035 0.000 0.964 96 N CB 0.580 39.053 38.487 -0.022 0.000 1.126 96 N HN 0.608 nan 8.380 nan 0.000 0.452 97 I N 0.110 120.646 120.570 -0.057 0.000 2.229 97 I HA -0.408 3.762 4.170 0.000 0.000 0.250 97 I C 2.575 178.555 176.117 -0.229 0.000 1.096 97 I CA 1.821 63.069 61.300 -0.086 0.000 1.358 97 I CB -0.289 37.703 38.000 -0.014 0.000 1.047 97 I HN 0.703 nan 8.210 nan 0.000 0.422 98 Q N 1.047 120.652 119.800 -0.325 0.000 2.084 98 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 98 Q C 2.293 178.070 176.000 -0.371 0.000 0.978 98 Q CA 1.768 57.175 55.803 -0.661 0.000 0.844 98 Q CB -0.088 28.411 28.738 -0.398 0.000 0.898 98 Q HN 0.304 nan 8.270 nan 0.000 0.426 99 R N -0.068 120.307 120.500 -0.209 0.000 2.115 99 R HA -0.015 4.325 4.340 0.000 0.000 0.230 99 R C 2.083 178.291 176.300 -0.154 0.000 1.111 99 R CA 1.275 57.281 56.100 -0.156 0.000 0.976 99 R CB -0.145 30.093 30.300 -0.103 0.000 0.870 99 R HN 0.393 nan 8.270 nan 0.000 0.445 100 I N 0.107 120.593 120.570 -0.139 0.000 2.179 100 I HA -0.269 3.901 4.170 0.000 0.000 0.242 100 I C 2.421 178.470 176.117 -0.114 0.000 1.088 100 I CA 1.260 62.498 61.300 -0.103 0.000 1.357 100 I CB -0.519 37.433 38.000 -0.080 0.000 1.051 100 I HN 0.270 nan 8.210 nan 0.000 0.409 101 A N 0.881 123.605 122.820 -0.160 0.000 1.859 101 A HA -0.276 4.044 4.320 0.000 0.000 0.217 101 A C 2.207 179.720 177.584 -0.118 0.000 1.198 101 A CA 2.071 54.028 52.037 -0.135 0.000 0.629 101 A CB -0.860 18.018 19.000 -0.205 0.000 0.830 101 A HN 0.462 nan 8.150 nan 0.000 0.446 102 E N -0.482 119.621 120.200 -0.161 0.000 2.108 102 E HA -0.281 4.069 4.350 0.000 0.000 0.203 102 E C 2.062 178.563 176.600 -0.165 0.000 1.022 102 E CA 1.715 58.024 56.400 -0.150 0.000 0.823 102 E CB -0.290 29.309 29.700 -0.169 0.000 0.744 102 E HN 0.764 nan 8.360 nan 0.000 0.456 103 E N 0.409 120.488 120.200 -0.202 0.000 2.031 103 E HA -0.170 4.180 4.350 0.000 0.000 0.193 103 E C 2.241 178.820 176.600 -0.034 0.000 0.994 103 E CA 0.777 57.034 56.400 -0.239 0.000 0.800 103 E CB -0.057 29.528 29.700 -0.191 0.000 0.752 103 E HN 0.165 nan 8.360 nan 0.000 0.447 104 R N 0.404 120.900 120.500 -0.006 0.000 2.096 104 R HA -0.187 4.153 4.340 0.000 0.000 0.240 104 R C 2.393 178.730 176.300 0.062 0.000 1.139 104 R CA 1.277 57.398 56.100 0.036 0.000 0.952 104 R CB -0.418 29.890 30.300 0.013 0.000 0.854 104 R HN 0.129 nan 8.270 nan 0.000 0.436 105 A N 1.629 124.487 122.820 0.062 0.000 1.865 105 A HA -0.241 4.079 4.320 0.000 0.000 0.217 105 A C 2.009 179.745 177.584 0.254 0.000 1.191 105 A CA 1.666 53.798 52.037 0.159 0.000 0.623 105 A CB -0.825 18.238 19.000 0.104 0.000 0.826 105 A HN 0.333 nan 8.150 nan 0.000 0.444 106 N N -0.061 118.731 118.700 0.154 0.000 2.192 106 N HA -0.175 4.565 4.740 0.000 0.000 0.188 106 N C 1.857 177.546 175.510 0.298 0.000 1.013 106 N CA 1.412 54.589 53.050 0.213 0.000 0.863 106 N CB -0.301 38.219 38.487 0.057 0.000 0.990 106 N HN 0.541 nan 8.380 nan 0.000 0.430 107 R N 0.145 120.806 120.500 0.269 0.000 2.115 107 R HA 0.012 4.352 4.340 0.000 0.000 0.226 107 R C 1.673 177.994 176.300 0.034 0.000 1.100 107 R CA 0.742 56.958 56.100 0.192 0.000 0.980 107 R CB 0.059 30.458 30.300 0.164 0.000 0.875 107 R HN 0.103 nan 8.270 nan 0.000 0.445 108 K N 0.045 120.415 120.400 -0.051 0.000 2.362 108 K HA -0.052 4.268 4.320 0.000 0.000 0.200 108 K C 0.345 176.565 176.600 -0.635 0.000 1.046 108 K CA 0.931 56.998 56.287 -0.366 0.000 0.952 108 K CB 0.061 32.255 32.500 -0.510 0.000 0.753 108 K HN 0.139 nan 8.250 nan 0.000 0.466 109 F N 1.825 121.800 119.950 0.041 0.000 2.471 109 F HA 0.230 4.757 4.527 0.000 0.000 0.318 109 F C -1.533 174.295 175.800 0.046 0.000 1.308 109 F CA -2.234 55.786 58.000 0.033 0.000 1.162 109 F CB 1.214 40.227 39.000 0.021 0.000 1.383 109 F HN -0.127 nan 8.300 nan 0.000 0.552 110 P HA -0.253 nan 4.420 nan 0.000 0.219 110 P C 0.739 178.098 177.300 0.098 0.000 1.145 110 P CA 1.659 64.814 63.100 0.091 0.000 0.813 110 P CB 0.228 31.946 31.700 0.031 0.000 0.771 111 N N -1.106 117.662 118.700 0.114 0.000 2.282 111 N HA 0.039 4.779 4.740 0.000 0.000 0.185 111 N C 0.616 176.177 175.510 0.084 0.000 1.099 111 N CA 0.033 53.135 53.050 0.086 0.000 0.878 111 N CB -0.246 38.284 38.487 0.073 0.000 0.993 111 N HN 0.195 nan 8.380 nan 0.000 0.481 112 L N 0.960 122.252 121.223 0.116 0.000 2.360 112 L HA 0.468 4.808 4.340 0.000 0.000 0.271 112 L C 0.341 177.255 176.870 0.072 0.000 1.057 112 L CA -0.793 54.086 54.840 0.065 0.000 0.803 112 L CB 1.182 43.264 42.059 0.038 0.000 1.207 112 L HN -0.129 nan 8.230 nan 0.000 0.445 113 R N 0.562 121.071 120.500 0.014 0.000 2.637 113 R HA 0.512 4.852 4.340 0.000 0.000 0.291 113 R C -1.166 175.122 176.300 -0.020 0.000 0.963 113 R CA -0.924 55.189 56.100 0.022 0.000 0.901 113 R CB 2.374 32.677 30.300 0.005 0.000 1.160 113 R HN 0.272 nan 8.270 nan 0.000 0.457 114 V N 4.542 124.455 119.914 -0.002 0.000 2.470 114 V HA -0.036 4.084 4.120 0.000 0.000 0.276 114 V C 1.154 177.248 176.094 -0.001 0.000 1.040 114 V CA 0.155 62.440 62.300 -0.025 0.000 1.008 114 V CB 1.068 32.862 31.823 -0.048 0.000 0.990 114 V HN 0.656 nan 8.190 nan 0.000 0.477 115 L N 4.542 125.757 121.223 -0.012 0.000 2.145 115 L HA 0.322 4.662 4.340 0.000 0.000 0.201 115 L C 0.746 177.660 176.870 0.073 0.000 1.075 115 L CA 1.661 56.523 54.840 0.038 0.000 0.773 115 L CB 0.089 42.150 42.059 0.003 0.000 0.936 115 L HN 0.814 nan 8.230 nan 0.000 0.451 116 N N -1.323 117.397 118.700 0.034 0.000 3.356 116 N HA 0.187 4.927 4.740 0.000 0.000 0.246 116 N C -1.542 173.965 175.510 -0.004 0.000 1.480 116 N CA 0.433 53.506 53.050 0.038 0.000 0.877 116 N CB 1.520 40.054 38.487 0.079 0.000 1.431 116 N HN 0.157 nan 8.380 nan 0.000 0.500 117 S N -0.465 115.238 115.700 0.005 0.000 2.588 117 S HA 0.799 5.269 4.470 0.000 0.000 0.269 117 S C -1.763 172.859 174.600 0.036 0.000 1.157 117 S CA -0.674 57.478 58.200 -0.080 0.000 0.824 117 S CB 1.822 64.960 63.200 -0.104 0.000 1.126 117 S HN 0.651 nan 8.310 nan 0.000 0.464 118 Y N -1.466 118.855 120.300 0.034 0.000 2.670 118 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 118 Y C -0.349 175.565 175.900 0.023 0.000 1.185 118 Y CA -1.028 57.085 58.100 0.022 0.000 1.053 118 Y CB 0.877 39.285 38.460 -0.087 0.000 1.298 118 Y HN 0.831 nan 8.280 nan 0.000 0.459 119 S N 0.182 116.003 115.700 0.201 0.000 2.586 119 S HA 0.564 5.034 4.470 0.000 0.000 0.274 119 S C -0.120 174.490 174.600 0.016 0.000 1.281 119 S CA 0.018 58.151 58.200 -0.112 0.000 1.035 119 S CB 0.660 63.795 63.200 -0.107 0.000 0.962 119 S HN 1.374 nan 8.310 nan 0.000 0.512 120 V N 1.193 121.126 119.914 0.031 0.000 2.925 120 V HA 0.725 4.845 4.120 0.000 0.000 0.361 120 V C 0.629 177.092 176.094 0.616 0.000 1.361 120 V CA 0.098 62.541 62.300 0.238 0.000 1.184 120 V CB -0.784 31.163 31.823 0.207 0.000 1.245 120 V HN 1.395 nan 8.190 nan 0.000 0.575 121 G N 1.000 110.092 108.800 0.487 0.000 2.685 121 G HA2 0.085 4.045 3.960 0.000 0.000 0.387 121 G HA3 0.085 4.045 3.960 0.000 0.000 0.387 121 G C -0.646 174.541 174.900 0.478 0.000 1.324 121 G CA 0.015 45.410 45.100 0.492 0.000 0.878 121 G HN 1.592 nan 8.290 nan 0.000 0.527 122 E N -0.625 119.834 120.200 0.432 0.000 2.407 122 E HA 0.627 4.977 4.350 0.000 0.000 0.279 122 E C -0.641 176.166 176.600 0.345 0.000 1.012 122 E CA -0.292 56.302 56.400 0.323 0.000 0.800 122 E CB 1.913 31.692 29.700 0.131 0.000 1.276 122 E HN 0.726 nan 8.360 nan 0.000 0.452 123 D N 1.343 121.928 120.400 0.308 0.000 2.535 123 D HA 0.294 4.934 4.640 0.000 0.000 0.240 123 D C 1.365 177.770 176.300 0.175 0.000 1.200 123 D CA 0.114 54.291 54.000 0.295 0.000 1.088 123 D CB -0.654 40.390 40.800 0.406 0.000 1.197 123 D HN 0.536 nan 8.370 nan 0.000 0.620 124 G N -1.010 107.888 108.800 0.163 0.000 2.422 124 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 124 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 124 G C 1.380 176.308 174.900 0.047 0.000 1.146 124 G CA 1.352 46.511 45.100 0.098 0.000 0.769 124 G HN 0.615 nan 8.290 nan 0.000 0.547 125 R N -1.386 119.129 120.500 0.025 0.000 2.507 125 R HA 0.293 4.633 4.340 0.000 0.000 0.230 125 R C 0.330 176.504 176.300 -0.211 0.000 0.897 125 R CA -0.335 55.707 56.100 -0.096 0.000 1.006 125 R CB 0.065 30.275 30.300 -0.149 0.000 1.341 125 R HN 0.374 nan 8.270 nan 0.000 0.604 126 H N 1.105 120.011 119.070 -0.274 0.000 2.497 126 H HA 0.533 5.089 4.556 -0.000 0.000 0.331 126 H C -0.728 174.281 175.328 -0.531 0.000 1.457 126 H CA -0.268 55.435 56.048 -0.576 0.000 1.459 126 H CB 0.830 29.775 29.762 -1.361 0.000 1.728 126 H HN -0.156 nan 8.280 nan 0.000 0.691 127 K N 0.563 120.661 120.400 -0.503 0.000 2.575 127 K HA 0.123 4.443 4.320 0.000 0.000 0.255 127 K C -1.732 174.675 176.600 -0.323 0.000 0.953 127 K CA -0.532 55.612 56.287 -0.239 0.000 0.840 127 K CB 1.869 34.360 32.500 -0.016 0.000 1.303 127 K HN 0.444 nan 8.250 nan 0.000 0.438 128 W N 2.061 123.382 121.300 0.036 0.000 2.632 128 W HA 0.365 5.025 4.660 -0.000 0.000 0.328 128 W C -0.075 176.309 176.519 -0.226 0.000 1.044 128 W CA -0.440 56.867 57.345 -0.065 0.000 1.225 128 W CB 1.775 31.116 29.460 -0.198 0.000 1.396 128 W HN 0.629 nan 8.180 nan 0.000 0.499 129 H N 0.164 119.259 119.070 0.043 0.000 2.895 129 H HA 0.297 4.853 4.556 -0.000 0.000 0.373 129 H C -0.968 174.214 175.328 -0.243 0.000 1.174 129 H CA -0.692 55.300 56.048 -0.093 0.000 1.144 129 H CB 2.399 32.101 29.762 -0.100 0.000 1.793 129 H HN 0.227 nan 8.280 nan 0.000 0.551 130 E N 1.037 120.987 120.200 -0.416 0.000 2.179 130 E HA 0.529 4.879 4.350 0.000 0.000 0.275 130 E C -1.014 175.255 176.600 -0.551 0.000 0.945 130 E CA -0.792 55.275 56.400 -0.555 0.000 0.792 130 E CB 1.813 31.041 29.700 -0.788 0.000 1.125 130 E HN 0.196 nan 8.360 nan 0.000 0.397 131 V N 4.479 124.203 119.914 -0.317 0.000 2.628 131 V HA 0.403 4.523 4.120 0.000 0.000 0.306 131 V C -0.210 175.776 176.094 -0.180 0.000 1.045 131 V CA -0.714 61.452 62.300 -0.223 0.000 0.905 131 V CB 1.650 33.392 31.823 -0.136 0.000 0.997 131 V HN 0.605 nan 8.190 nan 0.000 0.436 132 I N 5.396 125.896 120.570 -0.116 0.000 2.328 132 I HA 0.417 4.587 4.170 0.000 0.000 0.287 132 I C -0.884 175.184 176.117 -0.082 0.000 1.012 132 I CA -0.236 61.031 61.300 -0.056 0.000 1.195 132 I CB 1.203 39.226 38.000 0.039 0.000 1.350 132 I HN 0.360 nan 8.210 nan 0.000 0.464 133 L N 7.290 128.431 121.223 -0.137 0.000 2.330 133 L HA 0.591 4.931 4.340 0.000 0.000 0.271 133 L C -0.449 176.330 176.870 -0.153 0.000 1.013 133 L CA -0.567 54.182 54.840 -0.153 0.000 0.816 133 L CB 1.691 43.611 42.059 -0.232 0.000 1.287 133 L HN 0.317 nan 8.230 nan 0.000 0.435 134 I N 0.776 121.263 120.570 -0.139 0.000 2.545 134 I HA 0.249 4.419 4.170 0.000 0.000 0.292 134 I C -0.675 175.371 176.117 -0.117 0.000 1.040 134 I CA -0.574 60.634 61.300 -0.154 0.000 1.068 134 I CB 1.768 39.641 38.000 -0.212 0.000 1.251 134 I HN 0.542 nan 8.210 nan 0.000 0.424 135 D N 8.410 128.749 120.400 -0.102 0.000 2.468 135 D HA 0.244 4.884 4.640 0.000 0.000 0.218 135 D C -1.466 174.812 176.300 -0.036 0.000 1.155 135 D CA -2.115 51.859 54.000 -0.043 0.000 0.924 135 D CB 1.168 41.960 40.800 -0.013 0.000 1.029 135 D HN 0.223 nan 8.370 nan 0.000 0.515 136 P HA -0.086 nan 4.420 nan 0.000 0.231 136 P C 0.179 177.467 177.300 -0.020 0.000 1.158 136 P CA 0.685 63.748 63.100 -0.060 0.000 0.763 136 P CB 0.575 32.242 31.700 -0.055 0.000 0.805 137 D N -2.289 118.117 120.400 0.010 0.000 2.367 137 D HA -0.019 4.621 4.640 0.000 0.000 0.207 137 D C 0.609 176.921 176.300 0.021 0.000 1.034 137 D CA 0.273 54.281 54.000 0.013 0.000 0.861 137 D CB -0.107 40.702 40.800 0.015 0.000 0.943 137 D HN 0.300 nan 8.370 nan 0.000 0.515 138 H N 2.345 121.388 119.070 -0.044 0.000 2.620 138 H HA 0.162 4.718 4.556 -0.000 0.000 0.313 138 H C -2.185 173.114 175.328 -0.048 0.000 1.075 138 H CA -1.649 54.374 56.048 -0.042 0.000 1.397 138 H CB 1.490 31.224 29.762 -0.047 0.000 1.446 138 H HN -0.081 nan 8.280 nan 0.000 0.493 139 P HA 0.030 nan 4.420 nan 0.000 0.274 139 P C 0.400 177.786 177.300 0.144 0.000 1.264 139 P CA 1.409 64.489 63.100 -0.033 0.000 0.795 139 P CB 0.938 32.569 31.700 -0.115 0.000 1.064 140 A N -0.648 122.217 122.820 0.076 0.000 2.125 140 A HA -0.247 4.073 4.320 0.000 0.000 0.226 140 A C 1.673 179.272 177.584 0.025 0.000 0.600 140 A CA 1.386 53.469 52.037 0.078 0.000 1.189 140 A CB -2.805 16.294 19.000 0.165 0.000 1.399 140 A HN 0.440 nan 8.150 nan 0.000 0.704 141 I N -0.429 120.163 120.570 0.036 0.000 2.628 141 I HA -0.054 4.116 4.170 0.000 0.000 0.255 141 I C 2.183 178.269 176.117 -0.052 0.000 1.119 141 I CA 1.306 62.579 61.300 -0.045 0.000 1.448 141 I CB -0.295 37.663 38.000 -0.071 0.000 1.133 141 I HN 0.392 nan 8.210 nan 0.000 0.438 142 K N 0.475 120.862 120.400 -0.022 0.000 2.280 142 K HA -0.065 4.255 4.320 0.000 0.000 0.202 142 K C 1.632 178.220 176.600 -0.020 0.000 1.047 142 K CA 1.175 57.445 56.287 -0.029 0.000 0.942 142 K CB -0.040 32.448 32.500 -0.020 0.000 0.739 142 K HN 0.162 nan 8.250 nan 0.000 0.457 143 S N 0.277 115.969 115.700 -0.013 0.000 2.539 143 S HA 0.006 4.476 4.470 0.000 0.000 0.221 143 S C -0.024 174.570 174.600 -0.010 0.000 0.987 143 S CA -0.338 57.858 58.200 -0.007 0.000 0.929 143 S CB 0.268 63.467 63.200 -0.002 0.000 0.832 143 S HN 0.225 nan 8.310 nan 0.000 0.492 144 D N 2.344 122.730 120.400 -0.024 0.000 2.325 144 D HA 0.072 4.712 4.640 0.000 0.000 0.251 144 D C 0.084 176.379 176.300 -0.008 0.000 1.196 144 D CA -0.057 53.928 54.000 -0.026 0.000 0.866 144 D CB 0.730 41.498 40.800 -0.054 0.000 1.101 144 D HN 0.009 nan 8.370 nan 0.000 0.476 145 D N 2.726 123.133 120.400 0.012 0.000 2.351 145 D HA -0.135 4.505 4.640 0.000 0.000 0.216 145 D C 1.017 177.360 176.300 0.072 0.000 0.968 145 D CA 0.942 54.965 54.000 0.038 0.000 0.899 145 D CB 0.490 41.310 40.800 0.033 0.000 0.907 145 D HN 0.646 nan 8.370 nan 0.000 0.514 146 Q N -0.769 119.066 119.800 0.059 0.000 2.281 146 Q HA 0.221 4.561 4.340 0.000 0.000 0.215 146 Q C 1.691 177.777 176.000 0.143 0.000 0.867 146 Q CA 0.111 55.982 55.803 0.114 0.000 0.940 146 Q CB 1.196 29.975 28.738 0.067 0.000 1.111 146 Q HN 0.248 nan 8.270 nan 0.000 0.513 147 L N -0.819 120.377 121.223 -0.045 0.000 2.953 147 L HA 0.083 4.423 4.340 0.000 0.000 0.258 147 L C 2.021 178.552 176.870 -0.564 0.000 1.100 147 L CA 0.429 55.041 54.840 -0.379 0.000 0.971 147 L CB 0.137 42.014 42.059 -0.303 0.000 1.474 147 L HN 0.070 nan 8.230 nan 0.000 0.540 148 S N 1.188 116.752 115.700 -0.226 0.000 2.461 148 S HA -0.232 4.238 4.470 0.000 0.000 0.249 148 S C 1.703 176.226 174.600 -0.129 0.000 1.012 148 S CA 1.460 59.568 58.200 -0.154 0.000 0.982 148 S CB -0.851 62.329 63.200 -0.034 0.000 0.764 148 S HN 0.705 nan 8.310 nan 0.000 0.506 149 W N 0.653 121.930 121.300 -0.039 0.000 2.465 149 W HA 0.188 4.848 4.660 0.000 0.000 0.268 149 W C 1.648 178.116 176.519 -0.085 0.000 1.242 149 W CA 0.093 57.414 57.345 -0.039 0.000 1.248 149 W CB -0.675 28.755 29.460 -0.049 0.000 1.118 149 W HN 0.363 nan 8.180 nan 0.000 0.587 150 I N 1.671 121.690 120.570 -0.918 0.000 3.564 150 I HA -0.100 4.070 4.170 0.000 0.000 0.294 150 I C 1.611 177.539 176.117 -0.314 0.000 1.289 150 I CA 0.620 61.369 61.300 -0.918 0.000 1.325 150 I CB 0.036 37.197 38.000 -1.397 0.000 1.039 150 I HN -0.194 nan 8.210 nan 0.000 0.474 151 S N 0.751 116.339 115.700 -0.186 0.000 2.558 151 S HA 0.173 4.643 4.470 0.000 0.000 0.217 151 S C 0.612 175.229 174.600 0.028 0.000 0.975 151 S CA -0.220 57.938 58.200 -0.069 0.000 0.912 151 S CB -0.097 63.064 63.200 -0.065 0.000 0.776 151 S HN 0.296 nan 8.310 nan 0.000 0.526 152 R N 1.735 122.296 120.500 0.101 0.000 2.537 152 R HA 0.126 4.466 4.340 0.000 0.000 0.280 152 R C 1.141 177.528 176.300 0.145 0.000 1.058 152 R CA 0.118 56.307 56.100 0.148 0.000 1.057 152 R CB -0.408 30.034 30.300 0.237 0.000 0.973 152 R HN 0.058 nan 8.270 nan 0.000 0.438 153 T N 2.698 117.307 114.554 0.091 0.000 2.737 153 T HA -0.174 4.176 4.350 0.000 0.000 0.269 153 T C 1.657 176.398 174.700 0.069 0.000 1.040 153 T CA 1.457 63.599 62.100 0.069 0.000 1.142 153 T CB -0.056 68.838 68.868 0.044 0.000 0.861 153 T HN 0.489 nan 8.240 nan 0.000 0.456 154 R N 0.094 120.632 120.500 0.063 0.000 2.303 154 R HA -0.070 4.270 4.340 0.000 0.000 0.225 154 R C 1.552 177.788 176.300 -0.107 0.000 1.114 154 R CA 0.838 56.929 56.100 -0.014 0.000 1.007 154 R CB -0.154 30.127 30.300 -0.033 0.000 0.861 154 R HN 0.518 nan 8.270 nan 0.000 0.471 155 H N -0.063 119.066 119.070 0.099 0.000 2.549 155 H HA 0.166 4.722 4.556 -0.000 0.000 0.279 155 H C -0.042 175.345 175.328 0.097 0.000 1.018 155 H CA -0.116 56.004 56.048 0.119 0.000 1.175 155 H CB 0.365 30.225 29.762 0.163 0.000 1.485 155 H HN -0.010 nan 8.280 nan 0.000 0.543 156 R N 1.236 121.816 120.500 0.134 0.000 2.473 156 R HA -0.012 4.328 4.340 0.000 0.000 0.315 156 R C 0.525 176.911 176.300 0.144 0.000 0.972 156 R CA 0.110 56.281 56.100 0.118 0.000 1.047 156 R CB 0.193 30.536 30.300 0.071 0.000 0.932 156 R HN 0.304 nan 8.270 nan 0.000 0.411 157 L N 2.400 123.745 121.223 0.203 0.000 3.730 157 L HA -0.338 4.002 4.340 0.000 0.000 0.410 157 L C 1.460 178.510 176.870 0.301 0.000 1.234 157 L CA 0.374 55.420 54.840 0.343 0.000 0.911 157 L CB -1.322 40.924 42.059 0.311 0.000 1.942 157 L HN 0.754 nan 8.230 nan 0.000 0.860 158 R N -0.194 120.435 120.500 0.215 0.000 2.134 158 R HA -0.264 4.076 4.340 0.000 0.000 0.248 158 R C 2.094 178.439 176.300 0.076 0.000 1.143 158 R CA 2.273 58.480 56.100 0.177 0.000 0.957 158 R CB -0.947 29.515 30.300 0.269 0.000 0.867 158 R HN 0.745 nan 8.270 nan 0.000 0.441 159 T N 0.265 114.792 114.554 -0.045 0.000 2.652 159 T HA -0.165 4.185 4.350 0.000 0.000 0.267 159 T C 1.740 176.289 174.700 -0.253 0.000 1.039 159 T CA 1.535 63.488 62.100 -0.245 0.000 1.153 159 T CB -0.710 67.821 68.868 -0.560 0.000 0.863 159 T HN 0.184 nan 8.240 nan 0.000 0.428 160 F N 1.983 121.950 119.950 0.028 0.000 2.449 160 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 160 F C 2.546 178.354 175.800 0.014 0.000 1.092 160 F CA 0.529 58.539 58.000 0.017 0.000 1.446 160 F CB -0.559 38.450 39.000 0.016 0.000 1.084 160 F HN 0.058 nan 8.300 nan 0.000 0.567 161 R N -0.385 120.200 120.500 0.141 0.000 2.397 161 R HA 0.270 4.610 4.340 0.000 0.000 0.241 161 R C 1.462 177.788 176.300 0.043 0.000 0.914 161 R CA 0.523 56.676 56.100 0.088 0.000 1.071 161 R CB 0.427 30.775 30.300 0.080 0.000 1.116 161 R HN 0.273 nan 8.270 nan 0.000 0.524 162 G N 1.505 110.317 108.800 0.020 0.000 2.143 162 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 162 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 162 G C 0.639 175.548 174.900 0.015 0.000 0.991 162 G CA 0.035 45.137 45.100 0.003 0.000 0.689 162 G HN 0.283 nan 8.290 nan 0.000 0.522 163 L N 0.351 121.597 121.223 0.038 0.000 2.610 163 L HA 0.086 4.426 4.340 0.000 0.000 0.232 163 L C 1.982 178.899 176.870 0.078 0.000 1.149 163 L CA 0.683 55.562 54.840 0.064 0.000 0.872 163 L CB -0.480 41.641 42.059 0.104 0.000 0.992 163 L HN 0.303 nan 8.230 nan 0.000 0.447 164 T N -0.482 114.100 114.554 0.048 0.000 2.701 164 T HA 0.007 4.357 4.350 0.000 0.000 0.303 164 T C 1.514 176.229 174.700 0.025 0.000 1.030 164 T CA 0.408 62.532 62.100 0.039 0.000 1.010 164 T CB 1.260 70.123 68.868 -0.007 0.000 1.007 164 T HN 0.383 nan 8.240 nan 0.000 0.532 165 S N 1.579 117.294 115.700 0.025 0.000 2.363 165 S HA -0.175 4.295 4.470 0.000 0.000 0.218 165 S C 2.365 176.969 174.600 0.007 0.000 1.035 165 S CA 1.114 59.325 58.200 0.018 0.000 1.043 165 S CB -1.171 62.046 63.200 0.028 0.000 0.986 165 S HN 0.805 nan 8.310 nan 0.000 0.423 166 A N 2.080 124.899 122.820 -0.001 0.000 2.024 166 A HA 0.186 4.506 4.320 0.000 0.000 0.220 166 A C 2.317 179.890 177.584 -0.018 0.000 1.164 166 A CA 1.684 53.714 52.037 -0.011 0.000 0.643 166 A CB -1.791 17.190 19.000 -0.032 0.000 0.806 166 A HN 0.687 nan 8.150 nan 0.000 0.451 167 G N -0.245 108.544 108.800 -0.020 0.000 2.511 167 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 167 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 167 G C 1.736 176.632 174.900 -0.008 0.000 1.218 167 G CA 1.000 46.089 45.100 -0.019 0.000 0.788 167 G HN 0.551 nan 8.290 nan 0.000 0.560 168 R N -0.052 120.447 120.500 -0.002 0.000 2.091 168 R HA -0.004 4.336 4.340 0.000 0.000 0.238 168 R C 2.881 179.179 176.300 -0.002 0.000 1.136 168 R CA 1.296 57.395 56.100 -0.001 0.000 0.959 168 R CB -0.243 30.056 30.300 -0.002 0.000 0.856 168 R HN 0.289 nan 8.270 nan 0.000 0.437 169 R N -0.140 120.359 120.500 -0.001 0.000 2.073 169 R HA -0.165 4.175 4.340 0.000 0.000 0.234 169 R C 2.655 178.955 176.300 0.001 0.000 1.134 169 R CA 1.607 57.708 56.100 0.002 0.000 0.952 169 R CB -0.785 29.519 30.300 0.006 0.000 0.850 169 R HN 0.377 nan 8.270 nan 0.000 0.433 170 C N 1.087 120.385 119.300 -0.003 0.000 2.422 170 C HA -0.019 4.441 4.460 0.000 0.000 0.279 170 C C 2.176 177.164 174.990 -0.003 0.000 1.305 170 C CA 0.554 59.569 59.018 -0.005 0.000 1.757 170 C CB -0.797 26.935 27.740 -0.013 0.000 1.962 170 C HN 0.340 nan 8.230 nan 0.000 0.499 171 R N 0.380 120.878 120.500 -0.003 0.000 2.328 171 R HA 0.145 4.485 4.340 0.000 0.000 0.200 171 R C 1.799 178.099 176.300 -0.001 0.000 0.983 171 R CA 0.741 56.840 56.100 -0.002 0.000 1.062 171 R CB -0.502 29.798 30.300 -0.001 0.000 0.956 171 R HN 0.797 nan 8.270 nan 0.000 0.479 172 G N 0.910 109.710 108.800 -0.000 0.000 2.162 172 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 172 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 172 G C 0.590 175.489 174.900 -0.001 0.000 0.976 172 G CA 0.025 45.126 45.100 0.000 0.000 0.655 172 G HN 0.351 nan 8.290 nan 0.000 0.533 173 L N -0.363 120.859 121.223 -0.002 0.000 2.650 173 L HA 0.167 4.507 4.340 0.000 0.000 0.235 173 L C 2.796 179.663 176.870 -0.004 0.000 1.149 173 L CA 0.336 55.173 54.840 -0.004 0.000 0.887 173 L CB -0.283 41.773 42.059 -0.005 0.000 1.021 173 L HN 0.273 nan 8.230 nan 0.000 0.441 174 R N 0.428 120.926 120.500 -0.002 0.000 2.132 174 R HA -0.110 4.230 4.340 0.000 0.000 0.233 174 R C 1.236 177.534 176.300 -0.003 0.000 1.125 174 R CA 1.301 57.400 56.100 -0.002 0.000 0.914 174 R CB -0.709 29.592 30.300 0.001 0.000 0.845 174 R HN 0.399 nan 8.270 nan 0.000 0.431 175 G N -0.338 108.460 108.800 -0.002 0.000 2.503 175 G HA2 0.033 3.993 3.960 0.000 0.000 0.257 175 G HA3 0.033 3.993 3.960 0.000 0.000 0.257 175 G C 0.007 174.905 174.900 -0.004 0.000 1.214 175 G CA -0.406 44.692 45.100 -0.003 0.000 0.839 175 G HN 0.378 nan 8.290 nan 0.000 0.559 176 Q N 0.748 120.545 119.800 -0.005 0.000 2.384 176 Q HA 0.170 4.510 4.340 0.000 0.000 0.207 176 Q C 1.534 177.531 176.000 -0.005 0.000 0.904 176 Q CA 0.301 56.100 55.803 -0.006 0.000 0.933 176 Q CB 0.940 29.674 28.738 -0.007 0.000 1.077 176 Q HN 0.608 nan 8.270 nan 0.000 0.522 177 G N 1.009 109.807 108.800 -0.004 0.000 3.019 177 G HA2 0.132 4.092 3.960 0.000 0.000 0.152 177 G HA3 0.132 4.092 3.960 0.000 0.000 0.152 177 G C -0.620 174.279 174.900 -0.002 0.000 1.320 177 G CA -0.590 44.508 45.100 -0.003 0.000 1.013 177 G HN -0.021 nan 8.290 nan 0.000 0.593 178 K N 0.275 120.675 120.400 -0.002 0.000 2.550 178 K HA 0.230 4.550 4.320 0.000 0.000 0.280 178 K C 1.160 177.759 176.600 -0.001 0.000 0.987 178 K CA 1.382 57.668 56.287 -0.001 0.000 1.048 178 K CB -0.105 32.394 32.500 -0.001 0.000 0.879 178 K HN 1.209 nan 8.250 nan 0.000 0.491 179 G N 1.760 110.559 108.800 -0.001 0.000 2.279 179 G HA2 -0.304 3.656 3.960 0.000 0.000 0.223 179 G HA3 -0.304 3.656 3.960 0.000 0.000 0.223 179 G C 0.408 175.308 174.900 -0.001 0.000 1.015 179 G CA 0.438 45.538 45.100 -0.000 0.000 0.621 179 G HN 0.815 nan 8.290 nan 0.000 0.506 180 S N 0.539 116.239 115.700 -0.001 0.000 2.618 180 S HA 0.457 4.927 4.470 0.000 0.000 0.242 180 S C 1.245 175.844 174.600 -0.002 0.000 0.972 180 S CA 0.874 59.073 58.200 -0.002 0.000 1.004 180 S CB 0.648 63.846 63.200 -0.003 0.000 0.778 180 S HN 0.434 nan 8.310 nan 0.000 0.459 181 E N 2.701 122.900 120.200 -0.002 0.000 2.051 181 E HA -0.052 4.298 4.350 0.000 0.000 0.192 181 E C 1.456 178.055 176.600 -0.002 0.000 0.991 181 E CA 1.116 57.515 56.400 -0.002 0.000 0.799 181 E CB -0.034 29.665 29.700 -0.002 0.000 0.748 181 E HN 0.555 nan 8.360 nan 0.000 0.449 182 K N 0.123 120.522 120.400 -0.001 0.000 2.437 182 K HA 0.190 4.510 4.320 0.000 0.000 0.205 182 K C 0.985 177.584 176.600 -0.001 0.000 1.026 182 K CA 0.071 56.358 56.287 -0.001 0.000 1.153 182 K CB 1.102 33.601 32.500 -0.001 0.000 0.863 182 K HN 0.003 nan 8.250 nan 0.000 0.502 183 V N 0.645 120.558 119.914 -0.002 0.000 2.602 183 V HA 0.039 4.159 4.120 0.000 0.000 0.235 183 V C 1.070 177.163 176.094 -0.002 0.000 1.087 183 V CA 0.407 62.706 62.300 -0.002 0.000 1.117 183 V CB 0.117 31.939 31.823 -0.002 0.000 0.820 183 V HN 0.234 nan 8.190 nan 0.000 0.490 184 R N 1.972 122.470 120.500 -0.003 0.000 2.490 184 R HA 0.182 4.522 4.340 0.000 0.000 0.278 184 R C -1.750 174.548 176.300 -0.004 0.000 1.069 184 R CA -1.147 54.950 56.100 -0.005 0.000 1.080 184 R CB 1.198 31.495 30.300 -0.006 0.000 1.030 184 R HN 0.169 nan 8.270 nan 0.000 0.491 185 P HA 0.036 nan 4.420 nan 0.000 0.251 185 P C -0.849 176.448 177.300 -0.005 0.000 1.223 185 P CA 0.400 63.497 63.100 -0.006 0.000 0.796 185 P CB 0.550 32.246 31.700 -0.006 0.000 1.068 186 S N -1.609 114.089 115.700 -0.003 0.000 2.548 186 S HA 0.285 4.755 4.470 0.000 0.000 0.278 186 S C 0.527 175.127 174.600 -0.001 0.000 1.150 186 S CA -0.777 57.422 58.200 -0.002 0.000 0.907 186 S CB 0.539 63.738 63.200 -0.001 0.000 1.108 186 S HN -0.156 nan 8.310 nan 0.000 0.459 187 L N 1.763 122.986 121.223 0.001 0.000 2.042 187 L HA -0.051 4.289 4.340 0.000 0.000 0.210 187 L C 2.982 179.853 176.870 0.001 0.000 1.076 187 L CA 1.654 56.495 54.840 0.001 0.000 0.749 187 L CB -0.396 41.664 42.059 0.002 0.000 0.893 187 L HN 0.840 nan 8.230 nan 0.000 0.432 188 R N -0.306 120.196 120.500 0.002 0.000 2.081 188 R HA -0.162 4.178 4.340 0.000 0.000 0.235 188 R C 2.311 178.611 176.300 0.001 0.000 1.131 188 R CA 1.504 57.605 56.100 0.002 0.000 0.960 188 R CB -0.325 29.977 30.300 0.004 0.000 0.856 188 R HN 0.199 nan 8.270 nan 0.000 0.436 189 V N 1.766 121.680 119.914 0.000 0.000 2.594 189 V HA -0.155 3.965 4.120 0.000 0.000 0.253 189 V C 0.846 176.939 176.094 -0.001 0.000 1.069 189 V CA 1.656 63.956 62.300 -0.001 0.000 1.082 189 V CB -0.364 31.458 31.823 -0.002 0.000 0.680 189 V HN 0.400 nan 8.190 nan 0.000 0.469 190 N N 0.420 119.119 118.700 -0.001 0.000 2.362 190 N HA 0.125 4.865 4.740 0.000 0.000 0.204 190 N C 1.332 176.842 175.510 -0.001 0.000 1.166 190 N CA 0.876 53.926 53.050 -0.001 0.000 0.831 190 N CB 0.493 38.979 38.487 -0.001 0.000 1.008 190 N HN 0.618 nan 8.380 nan 0.000 0.472 191 G N 1.230 110.030 108.800 -0.000 0.000 2.179 191 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 191 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 191 G C 0.385 175.285 174.900 0.000 0.000 1.010 191 G CA 0.565 45.665 45.100 -0.000 0.000 0.736 191 G HN 0.790 nan 8.290 nan 0.000 0.513 192 A N -1.636 121.184 122.820 0.001 0.000 2.546 192 A HA -0.077 4.243 4.320 0.000 0.000 0.295 192 A C 0.991 178.575 177.584 0.000 0.000 1.455 192 A CA 2.125 54.163 52.037 0.001 0.000 0.730 192 A CB -1.508 17.493 19.000 0.002 0.000 1.111 192 A HN 1.209 nan 8.150 nan 0.000 0.411 193 K N -0.899 119.501 120.400 0.000 0.000 2.469 193 K HA 0.499 4.819 4.320 0.000 0.000 0.204 193 K C 0.585 177.185 176.600 -0.000 0.000 1.047 193 K CA 0.625 56.912 56.287 -0.000 0.000 1.072 193 K CB 1.047 33.547 32.500 -0.001 0.000 0.863 193 K HN 1.052 nan 8.250 nan 0.000 0.530 194 A N 0.000 122.820 122.820 0.000 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.037 52.037 0.001 0.000 0.836 194 A CB 0.000 19.000 19.000 0.000 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486