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 1baf_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT MTcSASSSVY YMYWYQQKPG SSPRLLIYDT DATA SEQUENCE SNLASGVPVR FSGSGSGTSY SLTISRMEAE DAATYYcQQW SSYPPITFGV DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 2 I N 4.330 124.890 120.570 -0.017 0.000 2.671 2 I HA -0.107 nan 4.170 nan 0.000 0.285 2 I C -1.279 174.831 176.117 -0.011 0.000 1.148 2 I CA 0.225 61.511 61.300 -0.022 0.000 1.386 2 I CB 0.743 38.714 38.000 -0.048 0.000 1.406 2 I HN -0.084 8.112 8.210 -0.024 0.000 0.540 3 V N 10.201 130.115 119.914 0.001 0.000 2.530 3 V HA 0.107 nan 4.120 nan 0.000 0.282 3 V C -1.027 175.077 176.094 0.018 0.000 1.048 3 V CA 0.104 62.413 62.300 0.014 0.000 0.997 3 V CB 0.404 32.239 31.823 0.019 0.000 0.987 3 V HN 0.053 8.242 8.190 -0.000 0.000 0.477 4 L N 8.178 129.417 121.223 0.026 0.000 2.277 4 L HA 0.517 nan 4.340 nan 0.000 0.284 4 L C -0.841 176.061 176.870 0.052 0.000 1.028 4 L CA -1.058 53.800 54.840 0.029 0.000 0.835 4 L CB -0.088 41.979 42.059 0.012 0.000 1.215 4 L HN 0.118 8.368 8.230 0.033 0.000 0.425 5 T N 7.387 121.975 114.554 0.057 0.000 2.771 5 T HA 0.399 nan 4.350 nan 0.000 0.281 5 T C -1.239 173.511 174.700 0.083 0.000 0.982 5 T CA -1.673 60.467 62.100 0.067 0.000 0.978 5 T CB 1.215 70.116 68.868 0.055 0.000 0.930 5 T HN 0.682 8.955 8.240 0.055 0.000 0.447 6 Q N 6.287 126.145 119.800 0.096 0.000 2.235 6 Q HA 0.613 nan 4.340 nan 0.000 0.256 6 Q C -1.033 175.033 176.000 0.111 0.000 0.951 6 Q CA -0.963 54.913 55.803 0.123 0.000 0.890 6 Q CB 3.313 32.139 28.738 0.147 0.000 1.279 6 Q HN 0.493 8.818 8.270 0.092 0.000 0.444 7 S N 1.686 117.461 115.700 0.124 0.000 2.575 7 S HA 0.519 nan 4.470 nan 0.000 0.278 7 S C -2.588 172.067 174.600 0.092 0.000 1.139 7 S CA -1.998 56.258 58.200 0.093 0.000 0.954 7 S CB 1.920 65.165 63.200 0.074 0.000 1.054 7 S HN 0.277 8.684 8.310 0.160 0.000 0.483 8 P HA 0.177 nan 4.420 nan 0.000 0.276 8 P C -1.442 175.899 177.300 0.068 0.000 1.261 8 P CA -0.390 62.745 63.100 0.058 0.000 0.800 8 P CB 0.917 32.643 31.700 0.043 0.000 1.066 9 A N -0.346 122.507 122.820 0.055 0.000 1.935 9 A HA -0.016 nan 4.320 nan 0.000 0.214 9 A C -0.183 177.431 177.584 0.050 0.000 1.178 9 A CA 1.891 53.960 52.037 0.054 0.000 0.640 9 A CB 0.091 19.116 19.000 0.042 0.000 0.825 9 A HN 0.269 8.446 8.150 0.045 0.000 0.447 10 I N -3.347 117.248 120.570 0.043 0.000 2.499 10 I HA 0.359 nan 4.170 nan 0.000 0.288 10 I C -1.828 174.319 176.117 0.050 0.000 1.048 10 I CA -0.231 61.096 61.300 0.047 0.000 1.062 10 I CB 2.456 40.473 38.000 0.029 0.000 1.238 10 I HN -0.591 7.641 8.210 0.036 0.000 0.426 11 M N 7.645 127.284 119.600 0.065 0.000 2.204 11 M HA 0.424 nan 4.480 nan 0.000 0.293 11 M C -2.204 174.141 176.300 0.076 0.000 0.994 11 M CA -0.521 54.815 55.300 0.060 0.000 0.925 11 M CB 3.722 36.352 32.600 0.050 0.000 1.577 11 M HN 0.959 9.296 8.290 0.078 0.000 0.439 12 S N 5.655 121.402 115.700 0.078 0.000 2.448 12 S HA 0.683 nan 4.470 nan 0.000 0.320 12 S C -1.341 173.303 174.600 0.073 0.000 1.071 12 S CA -1.318 56.944 58.200 0.103 0.000 1.113 12 S CB 0.804 64.093 63.200 0.147 0.000 0.972 12 S HN 0.490 8.839 8.310 0.066 0.000 0.465 13 A N 4.403 127.257 122.820 0.057 0.000 2.350 13 A HA 0.491 nan 4.320 nan 0.000 0.318 13 A C -2.091 175.504 177.584 0.019 0.000 1.132 13 A CA -1.946 50.107 52.037 0.026 0.000 0.811 13 A CB 2.401 21.401 19.000 0.000 0.000 1.313 13 A HN 0.691 8.882 8.150 0.067 0.000 0.454 14 S N -0.543 115.158 115.700 0.001 0.000 2.608 14 S HA 0.507 nan 4.470 nan 0.000 0.291 14 S C -1.981 172.607 174.600 -0.020 0.000 1.146 14 S CA -2.819 55.374 58.200 -0.011 0.000 1.043 14 S CB -0.456 62.735 63.200 -0.016 0.000 1.037 14 S HN 0.071 8.670 8.310 -0.004 -0.291 0.520 15 P HA -0.188 nan 4.420 nan 0.000 0.268 15 P C 0.126 177.408 177.300 -0.031 0.000 1.204 15 P CA 0.377 63.462 63.100 -0.026 0.000 0.768 15 P CB -0.128 31.559 31.700 -0.022 0.000 0.842 16 G N 4.808 113.584 108.800 -0.039 0.000 2.317 16 G HA2 -0.473 nan 3.960 nan 0.000 0.227 16 G HA3 -0.473 nan 3.960 nan 0.000 0.227 16 G C -0.614 174.257 174.900 -0.049 0.000 1.042 16 G CA -0.140 44.935 45.100 -0.042 0.000 0.623 16 G HN 0.696 8.960 8.290 -0.044 0.000 0.509 17 E N 1.112 121.283 120.200 -0.047 0.000 2.390 17 E HA -0.041 nan 4.350 nan 0.000 0.261 17 E C -1.160 175.396 176.600 -0.074 0.000 1.076 17 E CA -0.327 56.042 56.400 -0.051 0.000 0.905 17 E CB 1.016 30.693 29.700 -0.039 0.000 0.984 17 E HN -0.579 7.672 8.360 -0.041 0.085 0.427 18 K N 2.509 122.864 120.400 -0.074 0.000 2.270 18 K HA 0.235 nan 4.320 nan 0.000 0.276 18 K C -0.867 175.671 176.600 -0.103 0.000 1.023 18 K CA 0.481 56.710 56.287 -0.096 0.000 0.955 18 K CB 0.497 32.949 32.500 -0.080 0.000 0.975 18 K HN 0.114 8.328 8.250 -0.060 0.000 0.471 19 V N 7.542 127.371 119.914 -0.143 0.000 2.588 19 V HA 0.266 nan 4.120 nan 0.000 0.304 19 V C -1.578 174.415 176.094 -0.168 0.000 1.042 19 V CA -0.520 61.691 62.300 -0.148 0.000 0.877 19 V CB 3.039 34.753 31.823 -0.183 0.000 0.996 19 V HN 0.864 8.850 8.190 -0.170 0.102 0.425 20 T N 8.697 123.172 114.554 -0.131 0.000 2.881 20 T HA 0.641 nan 4.350 nan 0.000 0.291 20 T C -0.974 173.668 174.700 -0.097 0.000 0.990 20 T CA -0.031 61.990 62.100 -0.132 0.000 0.976 20 T CB 0.865 69.677 68.868 -0.093 0.000 0.970 20 T HN 0.280 8.461 8.240 -0.099 0.000 0.438 21 M N 4.549 124.075 119.600 -0.123 0.000 2.598 21 M HA 0.727 nan 4.480 nan 0.000 0.317 21 M C -1.037 175.308 176.300 0.074 0.000 1.179 21 M CA -1.655 53.633 55.300 -0.020 0.000 0.936 21 M CB 3.011 35.603 32.600 -0.013 0.000 1.713 21 M HN 0.554 8.716 8.290 -0.214 0.000 0.460 22 T N 1.024 115.697 114.554 0.198 0.000 2.885 22 T HA 0.648 nan 4.350 nan 0.000 0.285 22 T C -2.236 172.688 174.700 0.372 0.000 1.019 22 T CA -0.588 61.676 62.100 0.274 0.000 1.010 22 T CB 2.270 71.230 68.868 0.152 0.000 1.022 22 T HN 0.574 8.814 8.240 0.172 0.103 0.466 23 c N 5.826 124.662 118.600 0.392 0.000 2.442 23 c HA 0.628 nan 4.570 nan 0.000 0.335 23 c C -1.919 172.299 174.090 0.213 0.000 1.134 23 c CA -1.616 54.848 56.329 0.224 0.000 1.344 23 c CB 0.819 43.319 42.510 -0.016 0.000 1.956 23 c HN 0.874 9.259 8.230 0.433 0.105 0.438 24 S N 8.220 124.007 115.700 0.146 0.000 2.462 24 S HA 0.574 nan 4.470 nan 0.000 0.294 24 S C -1.774 172.891 174.600 0.108 0.000 1.144 24 S CA -0.469 57.811 58.200 0.133 0.000 1.088 24 S CB 2.061 65.312 63.200 0.084 0.000 1.009 24 S HN 0.593 8.975 8.310 0.120 0.000 0.484 25 A N 4.347 127.248 122.820 0.136 0.000 2.328 25 A HA 0.514 nan 4.320 nan 0.000 0.284 25 A C 0.845 178.460 177.584 0.053 0.000 1.160 25 A CA -1.686 50.400 52.037 0.081 0.000 0.818 25 A CB 0.643 19.702 19.000 0.099 0.000 1.087 25 A HN 0.784 8.941 8.150 0.209 0.118 0.504 26 S N 3.722 119.438 115.700 0.028 0.000 2.419 26 S HA -0.265 nan 4.470 nan 0.000 0.233 26 S C 0.578 175.184 174.600 0.010 0.000 1.016 26 S CA 2.651 60.862 58.200 0.018 0.000 0.974 26 S CB 0.317 63.524 63.200 0.012 0.000 0.786 26 S HN 0.732 9.055 8.310 0.022 0.000 0.492 27 S N -1.179 114.523 115.700 0.003 0.000 2.595 27 S HA 0.082 nan 4.470 nan 0.000 0.281 27 S C -1.808 172.787 174.600 -0.008 0.000 1.117 27 S CA -1.671 56.524 58.200 -0.009 0.000 0.873 27 S CB 1.407 64.590 63.200 -0.028 0.000 1.108 27 S HN -0.613 7.658 8.310 0.003 0.041 0.477 28 S N 2.857 118.551 115.700 -0.011 0.000 2.549 28 S HA 0.121 nan 4.470 nan 0.000 0.286 28 S C -0.380 174.187 174.600 -0.055 0.000 1.314 28 S CA 0.805 59.006 58.200 0.002 0.000 1.062 28 S CB 0.504 63.705 63.200 0.002 0.000 0.865 28 S HN -0.053 8.248 8.310 -0.015 0.000 0.498 29 V N -0.063 119.834 119.914 -0.027 0.000 2.715 29 V HA 0.502 nan 4.120 nan 0.000 0.310 29 V C -0.391 175.627 176.094 -0.126 0.000 1.054 29 V CA -2.415 59.798 62.300 -0.146 0.000 0.928 29 V CB 1.429 33.172 31.823 -0.134 0.000 1.007 29 V HN 0.229 8.463 8.190 0.073 0.000 0.437 30 Y N 0.711 120.794 120.300 -0.362 0.000 2.133 30 Y HA -0.219 nan 4.550 nan 0.000 0.287 30 Y C 0.379 175.853 175.900 -0.710 0.000 1.134 30 Y CA 1.030 58.776 58.100 -0.590 0.000 1.133 30 Y CB 0.463 38.398 38.460 -0.874 0.000 0.987 30 Y HN 0.034 7.909 8.280 -0.516 0.096 0.502 31 Y N -7.722 112.666 120.300 0.147 0.000 2.597 31 Y HA 0.247 nan 4.550 nan 0.000 0.340 31 Y C -2.022 173.702 175.900 -0.293 0.000 1.097 31 Y CA -1.720 56.359 58.100 -0.034 0.000 1.037 31 Y CB 3.958 42.407 38.460 -0.019 0.000 1.305 31 Y HN -0.466 7.864 8.280 0.084 0.000 0.463 32 M N -0.418 118.955 119.600 -0.379 0.000 2.528 32 M HA 0.660 nan 4.480 nan 0.000 0.321 32 M C -1.944 173.972 176.300 -0.641 0.000 1.153 32 M CA -1.123 53.859 55.300 -0.530 0.000 0.951 32 M CB 4.381 36.528 32.600 -0.756 0.000 1.705 32 M HN 0.025 8.167 8.290 -0.247 0.000 0.451 33 Y N 0.412 120.587 120.300 -0.210 0.000 2.429 33 Y HA 0.464 nan 4.550 nan 0.000 0.342 33 Y C -1.511 174.181 175.900 -0.345 0.000 1.004 33 Y CA -1.536 56.456 58.100 -0.180 0.000 1.075 33 Y CB 2.916 41.273 38.460 -0.171 0.000 1.214 33 Y HN 0.760 8.984 8.280 -0.093 0.000 0.455 34 W N 0.304 121.524 121.300 -0.133 0.000 2.587 34 W HA 0.454 nan 4.660 nan 0.000 0.324 34 W C -1.496 174.905 176.519 -0.196 0.000 1.040 34 W CA -1.138 56.181 57.345 -0.044 0.000 1.222 34 W CB 2.319 31.822 29.460 0.071 0.000 1.381 34 W HN 0.833 9.136 8.180 0.205 0.000 0.483 35 Y N 0.610 121.208 120.300 0.496 0.000 2.487 35 Y HA 0.500 nan 4.550 nan 0.000 0.337 35 Y C -1.348 174.722 175.900 0.283 0.000 1.076 35 Y CA -1.831 56.488 58.100 0.366 0.000 1.115 35 Y CB 3.303 41.978 38.460 0.359 0.000 1.235 35 Y HN 0.711 9.379 8.280 0.646 0.000 0.468 36 Q N 0.831 120.774 119.800 0.238 0.000 2.316 36 Q HA 0.605 nan 4.340 nan 0.000 0.264 36 Q C -2.194 173.801 176.000 -0.009 0.000 0.987 36 Q CA -1.630 54.105 55.803 -0.113 0.000 0.852 36 Q CB 3.323 31.957 28.738 -0.173 0.000 1.287 36 Q HN 0.655 9.079 8.270 0.257 0.000 0.448 37 Q N 6.831 126.597 119.800 -0.057 0.000 2.304 37 Q HA 0.584 nan 4.340 nan 0.000 0.270 37 Q C -1.950 174.046 176.000 -0.006 0.000 1.035 37 Q CA -0.885 54.943 55.803 0.043 0.000 0.781 37 Q CB 3.701 32.561 28.738 0.204 0.000 1.261 37 Q HN 0.938 8.977 8.270 -0.210 0.106 0.444 38 K N 6.422 126.822 120.400 0.001 0.000 2.098 38 K HA 0.552 nan 4.320 nan 0.000 0.258 38 K C -2.100 174.510 176.600 0.017 0.000 0.973 38 K CA -3.157 53.132 56.287 0.004 0.000 0.898 38 K CB 0.165 32.668 32.500 0.005 0.000 1.057 38 K HN -0.118 8.136 8.250 0.008 0.000 0.447 39 P HA -0.273 nan 4.420 nan 0.000 0.256 39 P C -0.076 177.232 177.300 0.013 0.000 1.189 39 P CA 1.306 64.419 63.100 0.022 0.000 0.808 39 P CB -0.903 30.813 31.700 0.026 0.000 0.793 40 G N 5.704 114.510 108.800 0.009 0.000 2.349 40 G HA2 -0.268 nan 3.960 nan 0.000 0.213 40 G HA3 -0.268 nan 3.960 nan 0.000 0.213 40 G C -0.211 174.686 174.900 -0.005 0.000 1.044 40 G CA -0.325 44.775 45.100 0.000 0.000 0.633 40 G HN 0.358 8.655 8.290 0.011 0.000 0.506 41 S N 2.283 117.983 115.700 -0.000 0.000 2.614 41 S HA 0.155 nan 4.470 nan 0.000 0.265 41 S C -0.074 174.521 174.600 -0.009 0.000 1.303 41 S CA -0.106 58.093 58.200 -0.003 0.000 1.000 41 S CB 1.669 64.871 63.200 0.004 0.000 0.935 41 S HN -0.557 7.683 8.310 0.005 0.073 0.551 42 S N 0.890 116.581 115.700 -0.015 0.000 2.669 42 S HA 0.243 nan 4.470 nan 0.000 0.270 42 S C -1.681 172.913 174.600 -0.010 0.000 1.225 42 S CA -1.976 56.205 58.200 -0.032 0.000 0.991 42 S CB 0.179 63.355 63.200 -0.041 0.000 0.987 42 S HN -0.127 8.176 8.310 -0.012 0.000 0.552 43 P HA -0.091 nan 4.420 nan 0.000 0.267 43 P C -1.841 175.535 177.300 0.127 0.000 1.209 43 P CA 0.258 63.384 63.100 0.043 0.000 0.763 43 P CB 0.385 32.032 31.700 -0.088 0.000 0.816 44 R N 5.738 126.345 120.500 0.179 0.000 2.346 44 R HA 0.249 nan 4.340 nan 0.000 0.311 44 R C -1.278 175.170 176.300 0.247 0.000 0.983 44 R CA -1.287 54.910 56.100 0.163 0.000 0.880 44 R CB 2.331 32.674 30.300 0.072 0.000 1.100 44 R HN 0.602 8.968 8.270 0.160 0.000 0.453 45 L N 4.944 126.297 121.223 0.216 0.000 2.410 45 L HA 0.053 nan 4.340 nan 0.000 0.273 45 L C -1.556 175.333 176.870 0.032 0.000 1.152 45 L CA 1.086 55.991 54.840 0.109 0.000 0.855 45 L CB 0.517 42.637 42.059 0.101 0.000 1.129 45 L HN 0.465 8.805 8.230 0.184 0.000 0.463 46 L N 4.870 126.092 121.223 -0.002 0.000 2.590 46 L HA 0.352 nan 4.340 nan 0.000 0.181 46 L C -0.768 176.120 176.870 0.030 0.000 1.134 46 L CA 0.972 55.789 54.840 -0.038 0.000 0.850 46 L CB 2.857 44.885 42.059 -0.051 0.000 1.172 46 L HN 0.558 8.759 8.230 -0.049 0.000 0.498 47 I N -3.600 117.031 120.570 0.101 0.000 2.418 47 I HA 0.434 nan 4.170 nan 0.000 0.287 47 I C -1.772 174.444 176.117 0.165 0.000 1.008 47 I CA -2.922 58.444 61.300 0.109 0.000 1.104 47 I CB 0.842 38.921 38.000 0.131 0.000 1.264 47 I HN -0.797 7.493 8.210 0.132 0.000 0.438 48 Y N 5.666 125.978 120.300 0.020 0.000 2.602 48 Y HA 0.353 nan 4.550 nan 0.000 0.330 48 Y C -1.486 174.273 175.900 -0.234 0.000 1.114 48 Y CA -2.662 55.433 58.100 -0.009 0.000 1.182 48 Y CB 1.662 40.217 38.460 0.158 0.000 1.305 48 Y HN 0.888 9.033 8.280 -0.063 0.097 0.502 49 D N -1.138 119.035 120.400 -0.378 0.000 2.779 49 D HA -0.513 nan 4.640 nan 0.000 0.223 49 D C 0.339 176.475 176.300 -0.273 0.000 1.227 49 D CA 1.953 55.632 54.000 -0.536 0.000 0.653 49 D CB -2.263 38.217 40.800 -0.533 0.000 0.973 49 D HN 0.398 8.605 8.370 -0.272 0.000 0.402 50 T N -3.902 110.530 114.554 -0.204 0.000 12.892 50 T HA -0.516 nan 4.350 nan 0.000 0.418 50 T C -0.104 174.635 174.700 0.064 0.000 1.450 50 T CA 3.699 65.820 62.100 0.035 0.000 2.382 50 T CB -0.960 68.038 68.868 0.216 0.000 2.816 50 T HN 0.578 8.461 8.240 -0.447 0.089 0.702 51 S N 0.018 115.695 115.700 -0.040 0.000 2.780 51 S HA 0.108 nan 4.470 nan 0.000 0.248 51 S C -0.332 174.165 174.600 -0.173 0.000 1.036 51 S CA -0.085 58.081 58.200 -0.057 0.000 1.061 51 S CB 2.158 65.348 63.200 -0.017 0.000 1.037 51 S HN 0.052 8.241 8.310 -0.081 0.072 0.584 52 N N 2.920 121.400 118.700 -0.367 0.000 2.479 52 N HA 0.125 nan 4.740 nan 0.000 0.285 52 N C -1.603 173.610 175.510 -0.494 0.000 1.075 52 N CA 0.456 53.149 53.050 -0.596 0.000 0.967 52 N CB 1.842 39.550 38.487 -1.298 0.000 1.137 52 N HN -0.004 8.141 8.380 -0.392 0.000 0.472 53 L N 2.093 123.172 121.223 -0.240 0.000 2.395 53 L HA 0.252 nan 4.340 nan 0.000 0.269 53 L C -1.536 175.404 176.870 0.117 0.000 1.133 53 L CA -0.343 54.470 54.840 -0.044 0.000 0.812 53 L CB 1.885 43.944 42.059 0.000 0.000 1.125 53 L HN 0.213 8.319 8.230 -0.206 0.000 0.452 54 A N 3.530 126.456 122.820 0.177 0.000 2.259 54 A HA 0.162 nan 4.320 nan 0.000 0.278 54 A C 0.562 178.220 177.584 0.124 0.000 1.107 54 A CA -0.392 51.782 52.037 0.228 0.000 0.828 54 A CB 0.781 19.869 19.000 0.146 0.000 1.111 54 A HN 0.439 8.650 8.150 0.101 0.000 0.498 55 S N -0.212 115.541 115.700 0.087 0.000 2.355 55 S HA -0.170 nan 4.470 nan 0.000 0.222 55 S C 1.731 176.355 174.600 0.040 0.000 1.031 55 S CA 2.117 60.351 58.200 0.057 0.000 0.993 55 S CB -0.270 62.951 63.200 0.034 0.000 0.859 55 S HN 0.256 8.611 8.310 0.075 0.000 0.453 56 G N 1.875 110.692 108.800 0.028 0.000 3.379 56 G HA2 0.057 nan 3.960 nan 0.000 0.253 56 G HA3 0.057 nan 3.960 nan 0.000 0.253 56 G C -2.022 172.887 174.900 0.015 0.000 1.262 56 G CA -0.411 44.702 45.100 0.021 0.000 0.959 56 G HN 0.386 8.692 8.290 0.027 0.000 0.524 57 V N 0.616 120.541 119.914 0.018 0.000 2.370 57 V HA 0.297 nan 4.120 nan 0.000 0.283 57 V C -1.529 174.608 176.094 0.072 0.000 1.023 57 V CA -3.666 58.631 62.300 -0.005 0.000 0.857 57 V CB 0.850 32.641 31.823 -0.052 0.000 0.985 57 V HN -0.855 7.269 8.190 0.033 0.086 0.443 58 P HA 0.027 nan 4.420 nan 0.000 0.265 58 P C 0.680 178.120 177.300 0.232 0.000 1.193 58 P CA -0.508 62.708 63.100 0.194 0.000 0.765 58 P CB 0.861 32.702 31.700 0.235 0.000 0.823 59 V N -3.653 116.336 119.914 0.124 0.000 3.488 59 V HA -0.139 nan 4.120 nan 0.000 0.273 59 V C 0.492 176.613 176.094 0.045 0.000 1.209 59 V CA 1.582 63.932 62.300 0.084 0.000 1.179 59 V CB -1.318 30.530 31.823 0.041 0.000 0.842 59 V HN 0.351 8.596 8.190 0.092 0.000 0.515 60 R N -3.145 117.375 120.500 0.033 0.000 2.276 60 R HA -0.034 nan 4.340 nan 0.000 0.203 60 R C -0.198 175.935 176.300 -0.278 0.000 1.017 60 R CA 1.027 57.048 56.100 -0.133 0.000 1.010 60 R CB -0.032 30.139 30.300 -0.214 0.000 0.900 60 R HN -0.138 8.102 8.270 0.100 0.090 0.469 61 F N 1.925 121.839 119.950 -0.060 0.000 2.377 61 F HA 0.348 nan 4.527 nan 0.000 0.328 61 F C -0.941 174.796 175.800 -0.105 0.000 1.094 61 F CA 0.307 58.251 58.000 -0.094 0.000 1.093 61 F CB 1.433 40.394 39.000 -0.064 0.000 1.214 61 F HN -0.343 8.055 8.300 0.260 0.057 0.518 62 S N 0.371 116.087 115.700 0.026 0.000 2.584 62 S HA 0.229 nan 4.470 nan 0.000 0.280 62 S C -1.588 172.941 174.600 -0.118 0.000 1.162 62 S CA -0.530 57.643 58.200 -0.044 0.000 0.951 62 S CB 2.285 65.446 63.200 -0.065 0.000 1.108 62 S HN 0.597 8.897 8.310 -0.017 0.000 0.464 63 G N 1.867 110.610 108.800 -0.095 0.000 2.389 63 G HA2 0.514 nan 3.960 nan 0.000 0.317 63 G HA3 0.514 nan 3.960 nan 0.000 0.317 63 G C -1.701 173.206 174.900 0.010 0.000 1.137 63 G CA -0.946 44.102 45.100 -0.086 0.000 0.870 63 G HN 0.266 8.520 8.290 -0.061 0.000 0.496 64 S N 0.860 116.609 115.700 0.082 0.000 2.704 64 S HA 0.421 nan 4.470 nan 0.000 0.296 64 S C -1.284 173.447 174.600 0.217 0.000 1.138 64 S CA -1.230 57.032 58.200 0.103 0.000 0.875 64 S CB 2.532 65.752 63.200 0.033 0.000 1.151 64 S HN 0.548 8.916 8.310 0.096 0.000 0.500 65 G N 0.141 108.995 108.800 0.090 0.000 2.196 65 G HA2 -0.071 nan 3.960 nan 0.000 0.215 65 G HA3 -0.071 nan 3.960 nan 0.000 0.215 65 G C -2.215 172.569 174.900 -0.193 0.000 1.640 65 G CA -0.132 44.884 45.100 -0.141 0.000 0.946 65 G HN -0.103 8.218 8.290 0.051 0.000 0.710 66 S N 1.286 116.786 115.700 -0.333 0.000 2.694 66 S HA 0.261 nan 4.470 nan 0.000 0.278 66 S C 1.154 175.606 174.600 -0.247 0.000 1.152 66 S CA -1.307 56.786 58.200 -0.178 0.000 1.010 66 S CB 1.984 65.112 63.200 -0.120 0.000 1.104 66 S HN -0.169 7.898 8.310 -0.405 0.000 0.547 67 G N -1.680 107.092 108.800 -0.046 0.000 2.321 67 G HA2 -0.222 nan 3.960 nan 0.000 0.237 67 G HA3 -0.222 nan 3.960 nan 0.000 0.237 67 G C 0.120 175.018 174.900 -0.003 0.000 1.282 67 G CA 1.109 46.243 45.100 0.057 0.000 0.886 67 G HN 0.175 8.451 8.290 -0.024 0.000 0.528 68 T N 2.040 116.700 114.554 0.177 0.000 10.222 68 T HA -0.477 nan 4.350 nan 0.000 0.382 68 T C -0.698 174.033 174.700 0.052 0.000 1.698 68 T CA 2.420 64.606 62.100 0.143 0.000 2.662 68 T CB -0.406 68.488 68.868 0.043 0.000 2.712 68 T HN 0.189 8.651 8.240 0.370 0.000 1.066 69 S N 0.314 115.837 115.700 -0.296 0.000 2.756 69 S HA 0.455 nan 4.470 nan 0.000 0.303 69 S C -1.935 172.299 174.600 -0.609 0.000 1.135 69 S CA -0.471 57.569 58.200 -0.268 0.000 1.066 69 S CB 0.985 64.100 63.200 -0.141 0.000 1.008 69 S HN -0.510 7.427 8.310 -0.471 0.090 0.482 70 Y N 4.991 125.367 120.300 0.126 0.000 2.621 70 Y HA 0.544 nan 4.550 nan 0.000 0.334 70 Y C -1.424 174.683 175.900 0.345 0.000 1.074 70 Y CA -2.350 55.883 58.100 0.221 0.000 1.149 70 Y CB 3.960 42.570 38.460 0.250 0.000 1.302 70 Y HN 0.401 8.836 8.280 0.257 0.000 0.501 71 S N -2.210 113.797 115.700 0.512 0.000 2.542 71 S HA 0.531 nan 4.470 nan 0.000 0.276 71 S C -2.139 172.332 174.600 -0.214 0.000 1.148 71 S CA -0.625 57.717 58.200 0.236 0.000 0.886 71 S CB 3.158 66.397 63.200 0.064 0.000 1.109 71 S HN 0.246 8.854 8.310 0.496 0.000 0.458 72 L N 2.771 123.500 121.223 -0.823 0.000 2.296 72 L HA 0.674 nan 4.340 nan 0.000 0.286 72 L C -2.169 174.392 176.870 -0.515 0.000 1.023 72 L CA -1.348 52.900 54.840 -0.987 0.000 0.812 72 L CB 2.184 43.207 42.059 -1.727 0.000 1.223 72 L HN 0.286 8.066 8.230 -0.750 0.000 0.421 73 T N 9.171 123.515 114.554 -0.350 0.000 2.812 73 T HA 0.557 nan 4.350 nan 0.000 0.282 73 T C -1.136 173.377 174.700 -0.312 0.000 0.990 73 T CA -0.399 61.536 62.100 -0.276 0.000 0.960 73 T CB 1.806 70.560 68.868 -0.191 0.000 0.948 73 T HN 0.970 8.908 8.240 -0.317 0.112 0.438 74 I N 7.504 127.847 120.570 -0.378 0.000 2.297 74 I HA 0.316 nan 4.170 nan 0.000 0.291 74 I C 0.655 176.573 176.117 -0.332 0.000 1.033 74 I CA -1.013 59.979 61.300 -0.514 0.000 1.253 74 I CB 0.122 37.767 38.000 -0.592 0.000 1.396 74 I HN 0.753 8.660 8.210 -0.335 0.102 0.476 75 S N 9.702 125.235 115.700 -0.279 0.000 2.351 75 S HA -0.278 nan 4.470 nan 0.000 0.220 75 S C 0.037 174.542 174.600 -0.159 0.000 1.035 75 S CA 3.520 61.612 58.200 -0.181 0.000 1.031 75 S CB 0.177 63.292 63.200 -0.142 0.000 0.928 75 S HN 0.673 8.796 8.310 -0.313 0.000 0.433 76 R N 0.128 120.526 120.500 -0.169 0.000 2.358 76 R HA 0.134 nan 4.340 nan 0.000 0.309 76 R C -1.388 174.818 176.300 -0.157 0.000 1.026 76 R CA -1.526 54.495 56.100 -0.133 0.000 0.909 76 R CB 1.322 31.566 30.300 -0.093 0.000 1.153 76 R HN -0.534 7.620 8.270 -0.193 0.000 0.515 77 M N 6.956 126.466 119.600 -0.150 0.000 2.338 77 M HA -0.317 nan 4.480 nan 0.000 0.360 77 M C -1.007 175.249 176.300 -0.073 0.000 1.547 77 M CA 1.713 56.935 55.300 -0.130 0.000 1.001 77 M CB 0.700 33.245 32.600 -0.090 0.000 2.008 77 M HN 0.610 8.817 8.290 -0.138 0.000 0.464 78 E N 6.138 126.307 120.200 -0.051 0.000 2.280 78 E HA 0.143 nan 4.350 nan 0.000 0.264 78 E C 0.894 177.504 176.600 0.017 0.000 1.064 78 E CA -0.306 56.089 56.400 -0.008 0.000 0.900 78 E CB 1.676 31.387 29.700 0.017 0.000 1.123 78 E HN -0.064 8.547 8.360 -0.071 -0.294 0.418 79 A N 2.528 125.357 122.820 0.016 0.000 2.019 79 A HA -0.200 nan 4.320 nan 0.000 0.219 79 A C 1.420 179.030 177.584 0.043 0.000 1.164 79 A CA 3.011 55.060 52.037 0.021 0.000 0.644 79 A CB -0.337 18.666 19.000 0.006 0.000 0.805 79 A HN 0.507 8.661 8.150 0.007 0.000 0.449 80 E N -3.657 116.576 120.200 0.056 0.000 2.418 80 E HA -0.292 nan 4.350 nan 0.000 0.197 80 E C 0.779 177.453 176.600 0.123 0.000 1.026 80 E CA 2.062 58.508 56.400 0.076 0.000 0.862 80 E CB -0.853 28.893 29.700 0.077 0.000 0.799 80 E HN 0.249 8.619 8.360 0.049 0.019 0.518 81 D N -0.309 120.186 120.400 0.158 0.000 2.340 81 D HA 0.014 nan 4.640 nan 0.000 0.220 81 D C -0.716 175.746 176.300 0.270 0.000 1.039 81 D CA 0.115 54.278 54.000 0.272 0.000 0.866 81 D CB -0.285 40.677 40.800 0.270 0.000 0.913 81 D HN -0.536 7.749 8.370 0.119 0.156 0.523 82 A N 0.155 123.072 122.820 0.161 0.000 2.505 82 A HA -0.070 nan 4.320 nan 0.000 0.271 82 A C -1.791 175.864 177.584 0.119 0.000 1.112 82 A CA 1.035 53.155 52.037 0.139 0.000 0.781 82 A CB -0.611 18.438 19.000 0.082 0.000 1.059 82 A HN -0.845 7.318 8.150 0.121 0.059 0.508 83 A N 3.674 126.572 122.820 0.131 0.000 2.410 83 A HA 0.379 nan 4.320 nan 0.000 0.300 83 A C -2.233 175.317 177.584 -0.058 0.000 1.077 83 A CA -0.043 51.989 52.037 -0.009 0.000 0.610 83 A CB 1.720 20.627 19.000 -0.155 0.000 1.371 83 A HN -0.467 7.805 8.150 0.203 0.000 0.510 84 T N 0.621 115.060 114.554 -0.192 0.000 2.797 84 T HA 0.760 nan 4.350 nan 0.000 0.279 84 T C -1.104 173.309 174.700 -0.477 0.000 0.991 84 T CA -0.503 61.465 62.100 -0.220 0.000 0.979 84 T CB 0.812 69.561 68.868 -0.197 0.000 0.943 84 T HN -0.051 8.089 8.240 -0.167 0.000 0.444 85 Y N 4.953 125.164 120.300 -0.148 0.000 2.331 85 Y HA 0.369 nan 4.550 nan 0.000 0.338 85 Y C -0.851 175.014 175.900 -0.059 0.000 0.976 85 Y CA -1.780 56.333 58.100 0.021 0.000 1.137 85 Y CB 1.541 40.122 38.460 0.201 0.000 1.172 85 Y HN 0.832 9.173 8.280 0.103 0.000 0.478 86 Y N 2.458 123.026 120.300 0.446 0.000 2.361 86 Y HA 0.311 nan 4.550 nan 0.000 0.332 86 Y C -0.548 175.518 175.900 0.276 0.000 1.101 86 Y CA -0.954 57.369 58.100 0.372 0.000 1.137 86 Y CB 1.686 40.387 38.460 0.402 0.000 1.207 86 Y HN 0.401 8.969 8.280 0.481 0.000 0.463 87 c N 0.950 119.602 118.600 0.086 0.000 2.365 87 c HA 0.773 nan 4.570 nan 0.000 0.349 87 c C -1.484 172.528 174.090 -0.130 0.000 1.191 87 c CA -3.632 52.444 56.329 -0.422 0.000 2.114 87 c CB 2.400 44.353 42.510 -0.928 0.000 2.367 87 c HN 0.389 8.945 8.230 0.147 -0.237 0.530 88 Q N 0.915 120.591 119.800 -0.207 0.000 2.359 88 Q HA 0.783 nan 4.340 nan 0.000 0.274 88 Q C -2.529 173.380 176.000 -0.151 0.000 1.074 88 Q CA -1.118 54.491 55.803 -0.323 0.000 0.810 88 Q CB 4.607 32.941 28.738 -0.674 0.000 1.342 88 Q HN 0.958 9.066 8.270 -0.270 0.000 0.427 89 Q N 4.083 123.798 119.800 -0.142 0.000 2.306 89 Q HA 0.726 nan 4.340 nan 0.000 0.265 89 Q C -1.868 174.241 176.000 0.182 0.000 1.022 89 Q CA -2.097 53.704 55.803 -0.003 0.000 0.853 89 Q CB 2.259 30.941 28.738 -0.094 0.000 1.327 89 Q HN 0.346 8.481 8.270 -0.226 0.000 0.449 90 W N 4.344 125.700 121.300 0.094 0.000 2.475 90 W HA 0.427 nan 4.660 nan 0.000 0.320 90 W C -2.057 174.410 176.519 -0.087 0.000 1.022 90 W CA -1.427 55.958 57.345 0.065 0.000 1.240 90 W CB 2.755 32.382 29.460 0.278 0.000 1.328 90 W HN 0.503 8.959 8.180 0.460 0.000 0.439 91 S N 5.821 121.152 115.700 -0.615 0.000 2.998 91 S HA 0.416 nan 4.470 nan 0.000 0.307 91 S C -0.618 173.293 174.600 -1.149 0.000 1.063 91 S CA -2.099 55.419 58.200 -1.138 0.000 0.895 91 S CB 2.568 65.411 63.200 -0.595 0.000 1.362 91 S HN 0.226 8.538 8.310 -0.247 -0.150 0.657 92 S N 2.150 117.358 115.700 -0.820 0.000 3.517 92 S HA -0.029 nan 4.470 nan 0.000 0.284 92 S C -0.451 174.136 174.600 -0.022 0.000 1.260 92 S CA 0.267 58.273 58.200 -0.324 0.000 0.975 92 S CB -1.030 62.056 63.200 -0.191 0.000 1.540 92 S HN 0.088 7.914 8.310 -0.807 0.000 0.506 93 Y N 5.599 125.879 120.300 -0.033 0.000 3.014 93 Y HA -0.303 nan 4.550 nan 0.000 0.209 93 Y C -2.014 173.890 175.900 0.007 0.000 1.287 93 Y CA 0.083 58.212 58.100 0.049 0.000 0.819 93 Y CB -1.061 37.449 38.460 0.083 0.000 1.273 93 Y HN -0.307 8.079 8.280 0.176 0.000 0.370 94 P HA 0.131 nan 4.420 nan 0.000 0.257 94 P C -2.167 175.120 177.300 -0.023 0.000 1.241 94 P CA -0.014 63.098 63.100 0.020 0.000 0.816 94 P CB -0.139 31.546 31.700 -0.026 0.000 1.150 95 P HA 0.089 nan 4.420 nan 0.000 0.341 95 P C -1.202 175.960 177.300 -0.230 0.000 1.332 95 P CA -1.325 61.520 63.100 -0.425 0.000 0.769 95 P CB 0.980 32.360 31.700 -0.533 0.000 1.726 96 I N -5.633 114.806 120.570 -0.218 0.000 2.618 96 I HA -0.031 nan 4.170 nan 0.000 0.284 96 I C -0.629 175.438 176.117 -0.083 0.000 1.146 96 I CA 0.437 61.670 61.300 -0.112 0.000 1.425 96 I CB 0.054 37.971 38.000 -0.139 0.000 1.383 96 I HN -0.194 7.826 8.210 -0.318 0.000 0.562 97 T N 0.326 114.826 114.554 -0.090 0.000 2.942 97 T HA 0.334 nan 4.350 nan 0.000 0.289 97 T C -1.577 173.068 174.700 -0.092 0.000 1.044 97 T CA -1.986 60.112 62.100 -0.003 0.000 1.023 97 T CB 2.864 71.739 68.868 0.011 0.000 1.123 97 T HN -0.171 8.008 8.240 -0.102 0.000 0.512 98 F N 0.037 119.971 119.950 -0.026 0.000 2.508 98 F HA 0.568 nan 4.527 nan 0.000 0.325 98 F C 0.541 176.366 175.800 0.041 0.000 1.090 98 F CA -1.527 56.475 58.000 0.003 0.000 0.945 98 F CB 2.785 41.752 39.000 -0.055 0.000 1.156 98 F HN 0.118 8.633 8.300 0.358 0.000 0.463 99 G N 0.832 109.788 108.800 0.260 0.000 2.583 99 G HA2 -0.040 nan 3.960 nan 0.000 0.275 99 G HA3 -0.040 nan 3.960 nan 0.000 0.275 99 G C -0.632 174.457 174.900 0.315 0.000 1.342 99 G CA -0.528 44.704 45.100 0.219 0.000 1.030 99 G HN 0.497 8.917 8.290 0.217 0.000 0.520 100 V N -5.841 114.224 119.914 0.253 0.000 3.271 100 V HA 0.347 nan 4.120 nan 0.000 0.327 100 V C 0.119 176.366 176.094 0.256 0.000 1.389 100 V CA -1.904 60.560 62.300 0.273 0.000 1.156 100 V CB -1.065 30.851 31.823 0.156 0.000 1.103 100 V HN 0.280 8.583 8.190 0.187 0.000 0.453 101 G N -0.010 108.889 108.800 0.164 0.000 2.767 101 G HA2 -0.316 nan 3.960 nan 0.000 0.686 101 G HA3 -0.316 nan 3.960 nan 0.000 0.686 101 G C -1.833 173.058 174.900 -0.016 0.000 1.213 101 G CA -0.318 44.668 45.100 -0.191 0.000 0.803 101 G HN -0.393 8.236 8.290 0.274 -0.174 0.603 102 T N 0.369 114.946 114.554 0.039 0.000 2.797 102 T HA 0.244 nan 4.350 nan 0.000 0.279 102 T C -1.216 173.552 174.700 0.113 0.000 0.991 102 T CA -1.748 60.415 62.100 0.105 0.000 0.979 102 T CB 1.981 70.947 68.868 0.164 0.000 0.943 102 T HN 0.156 8.427 8.240 0.051 0.000 0.444 103 K N 7.863 128.316 120.400 0.088 0.000 2.248 103 K HA 0.575 nan 4.320 nan 0.000 0.281 103 K C -2.263 174.414 176.600 0.129 0.000 1.054 103 K CA -0.741 55.602 56.287 0.094 0.000 0.903 103 K CB 1.541 34.080 32.500 0.066 0.000 1.077 103 K HN 0.174 8.468 8.250 0.073 0.000 0.474 104 L N 7.549 128.878 121.223 0.177 0.000 2.280 104 L HA 0.534 nan 4.340 nan 0.000 0.287 104 L C -1.988 174.969 176.870 0.144 0.000 1.023 104 L CA -0.941 54.000 54.840 0.169 0.000 0.819 104 L CB 1.596 43.801 42.059 0.243 0.000 1.212 104 L HN 0.662 9.013 8.230 0.201 0.000 0.420 105 E N 5.559 125.836 120.200 0.129 0.000 2.249 105 E HA 0.682 nan 4.350 nan 0.000 0.263 105 E C -1.714 174.961 176.600 0.124 0.000 0.950 105 E CA -2.143 54.341 56.400 0.139 0.000 0.827 105 E CB 4.291 34.106 29.700 0.191 0.000 1.220 105 E HN 0.901 9.334 8.360 0.121 0.000 0.411 106 L N 0.061 121.350 121.223 0.111 0.000 2.307 106 L HA 0.465 nan 4.340 nan 0.000 0.282 106 L C -1.328 175.583 176.870 0.068 0.000 1.051 106 L CA -1.052 53.825 54.840 0.062 0.000 0.804 106 L CB 1.557 43.623 42.059 0.010 0.000 1.197 106 L HN 0.369 9.006 8.230 0.115 -0.338 0.431 107 K N 4.858 125.270 120.400 0.021 0.000 2.144 107 K HA 0.130 nan 4.320 nan 0.000 0.270 107 K C -1.907 174.560 176.600 -0.222 0.000 1.005 107 K CA -0.244 56.027 56.287 -0.027 0.000 0.932 107 K CB 1.171 33.690 32.500 0.033 0.000 1.021 107 K HN 0.316 8.576 8.250 0.017 0.000 0.462 108 R N 1.431 121.644 120.500 -0.477 0.000 2.741 108 R HA 0.097 nan 4.340 nan 0.000 0.274 108 R C -2.088 173.973 176.300 -0.398 0.000 1.029 108 R CA -1.130 54.699 56.100 -0.452 0.000 0.880 108 R CB 0.502 30.500 30.300 -0.504 0.000 1.264 108 R HN 0.086 7.992 8.270 -0.606 0.000 0.465 109 A N -0.196 122.509 122.820 -0.191 0.000 2.511 109 A HA -0.006 nan 4.320 nan 0.000 0.242 109 A C -0.133 177.496 177.584 0.074 0.000 1.069 109 A CA 0.271 52.288 52.037 -0.033 0.000 0.763 109 A CB -0.111 18.887 19.000 -0.004 0.000 1.001 109 A HN 0.209 8.258 8.150 -0.168 0.000 0.498 110 D N 1.279 121.807 120.400 0.213 0.000 2.586 110 D HA -0.228 nan 4.640 nan 0.000 0.234 110 D C -1.291 175.175 176.300 0.277 0.000 1.132 110 D CA 1.322 55.528 54.000 0.344 0.000 0.860 110 D CB 0.197 41.157 40.800 0.265 0.000 1.159 110 D HN 0.133 8.611 8.370 0.181 0.000 0.490 111 A N 2.687 125.713 122.820 0.343 0.000 2.355 111 A HA 0.339 nan 4.320 nan 0.000 0.324 111 A C -1.597 176.088 177.584 0.169 0.000 1.117 111 A CA -1.423 50.746 52.037 0.220 0.000 0.785 111 A CB 3.398 22.511 19.000 0.189 0.000 1.254 111 A HN 0.388 8.778 8.150 0.491 0.054 0.453 112 A N 0.740 123.620 122.820 0.100 0.000 2.301 112 A HA 0.399 nan 4.320 nan 0.000 0.298 112 A C -2.263 175.324 177.584 0.005 0.000 1.185 112 A CA -3.938 48.112 52.037 0.022 0.000 0.830 112 A CB -0.263 18.774 19.000 0.062 0.000 1.112 112 A HN 0.156 8.368 8.150 0.103 0.000 0.508 113 P HA -0.085 nan 4.420 nan 0.000 0.266 113 P C -0.744 176.587 177.300 0.052 0.000 1.215 113 P CA -0.214 62.903 63.100 0.027 0.000 0.763 113 P CB -0.052 31.523 31.700 -0.208 0.000 0.806 114 T N 7.009 121.625 114.554 0.103 0.000 2.775 114 T HA 0.063 nan 4.350 nan 0.000 0.287 114 T C 0.082 174.841 174.700 0.097 0.000 0.909 114 T CA 0.265 62.414 62.100 0.083 0.000 1.081 114 T CB -0.735 68.186 68.868 0.089 0.000 0.891 114 T HN 0.272 8.595 8.240 0.139 0.000 0.544 115 V N 7.707 127.653 119.914 0.053 0.000 2.555 115 V HA 0.151 nan 4.120 nan 0.000 0.286 115 V C -0.560 175.556 176.094 0.037 0.000 1.044 115 V CA -0.070 62.255 62.300 0.042 0.000 1.026 115 V CB -0.176 31.636 31.823 -0.019 0.000 0.981 115 V HN -0.090 8.117 8.190 0.028 0.000 0.480 116 S N 6.624 122.364 115.700 0.067 0.000 2.541 116 S HA 0.332 nan 4.470 nan 0.000 0.280 116 S C -2.110 172.431 174.600 -0.099 0.000 1.112 116 S CA -1.360 56.824 58.200 -0.026 0.000 0.925 116 S CB 3.850 67.096 63.200 0.077 0.000 1.067 116 S HN -0.032 8.356 8.310 0.130 0.000 0.479 117 I N 2.405 122.799 120.570 -0.292 0.000 2.582 117 I HA 0.589 nan 4.170 nan 0.000 0.292 117 I C -1.982 173.878 176.117 -0.429 0.000 1.066 117 I CA -1.567 59.624 61.300 -0.182 0.000 1.053 117 I CB 3.033 41.025 38.000 -0.014 0.000 1.241 117 I HN 0.114 8.107 8.210 -0.361 0.000 0.421 118 F N 6.344 126.228 119.950 -0.110 0.000 2.507 118 F HA 0.542 nan 4.527 nan 0.000 0.325 118 F C -2.431 173.190 175.800 -0.297 0.000 1.116 118 F CA -3.221 54.652 58.000 -0.213 0.000 0.930 118 F CB 1.867 40.736 39.000 -0.218 0.000 1.146 118 F HN 0.533 8.983 8.300 0.250 0.000 0.447 119 P HA 0.244 nan 4.420 nan 0.000 0.276 119 P C -2.481 174.651 177.300 -0.280 0.000 1.252 119 P CA -1.794 60.912 63.100 -0.656 0.000 0.802 119 P CB -0.422 30.593 31.700 -1.142 0.000 1.035 120 P HA 0.071 nan 4.420 nan 0.000 0.271 120 P C -0.580 176.620 177.300 -0.167 0.000 1.216 120 P CA -0.332 62.615 63.100 -0.255 0.000 0.776 120 P CB 0.751 32.200 31.700 -0.418 0.000 0.881 121 S N 2.453 118.079 115.700 -0.124 0.000 2.579 121 S HA 0.030 nan 4.470 nan 0.000 0.275 121 S C 1.815 176.377 174.600 -0.062 0.000 1.345 121 S CA -0.495 57.658 58.200 -0.078 0.000 1.031 121 S CB 1.281 64.442 63.200 -0.064 0.000 0.892 121 S HN 0.115 8.347 8.310 -0.130 0.000 0.529 122 S N 3.758 119.438 115.700 -0.033 0.000 2.383 122 S HA -0.385 nan 4.470 nan 0.000 0.229 122 S C 2.039 176.625 174.600 -0.023 0.000 1.030 122 S CA 2.848 61.039 58.200 -0.016 0.000 1.002 122 S CB -0.410 62.789 63.200 -0.002 0.000 0.829 122 S HN 0.574 8.868 8.310 -0.027 0.000 0.467 123 E N 0.994 121.177 120.200 -0.028 0.000 2.058 123 E HA -0.363 nan 4.350 nan 0.000 0.194 123 E C 2.160 178.735 176.600 -0.040 0.000 0.997 123 E CA 2.941 59.323 56.400 -0.030 0.000 0.801 123 E CB -0.628 29.053 29.700 -0.030 0.000 0.746 123 E HN 0.314 8.659 8.360 -0.027 0.000 0.450 124 Q N -0.527 119.237 119.800 -0.059 0.000 2.020 124 Q HA -0.288 nan 4.340 nan 0.000 0.202 124 Q C 2.521 178.477 176.000 -0.074 0.000 0.982 124 Q CA 2.715 58.472 55.803 -0.076 0.000 0.838 124 Q CB 0.052 28.724 28.738 -0.110 0.000 0.899 124 Q HN -0.648 7.492 8.270 -0.064 0.091 0.423 125 L N -1.531 119.645 121.223 -0.078 0.000 2.137 125 L HA -0.374 nan 4.340 nan 0.000 0.213 125 L C 2.696 179.554 176.870 -0.021 0.000 1.085 125 L CA 3.066 57.874 54.840 -0.052 0.000 0.760 125 L CB -0.852 41.194 42.059 -0.022 0.000 0.893 125 L HN 0.017 8.195 8.230 -0.086 0.000 0.434 126 T N 0.715 115.258 114.554 -0.019 0.000 2.881 126 T HA -0.207 nan 4.350 nan 0.000 0.270 126 T C 1.576 176.269 174.700 -0.012 0.000 1.068 126 T CA 3.419 65.513 62.100 -0.010 0.000 1.131 126 T CB -0.567 68.295 68.868 -0.010 0.000 0.871 126 T HN -0.386 7.809 8.240 -0.025 0.030 0.479 127 S N 0.022 115.710 115.700 -0.021 0.000 2.603 127 S HA -0.027 nan 4.470 nan 0.000 0.220 127 S C 1.546 176.135 174.600 -0.018 0.000 0.967 127 S CA 0.517 58.704 58.200 -0.021 0.000 0.920 127 S CB 0.738 63.921 63.200 -0.029 0.000 0.773 127 S HN -0.434 7.823 8.310 -0.029 0.036 0.529 128 G N 1.041 109.832 108.800 -0.015 0.000 2.176 128 G HA2 -0.248 nan 3.960 nan 0.000 0.253 128 G HA3 -0.248 nan 3.960 nan 0.000 0.253 128 G C -0.777 174.113 174.900 -0.017 0.000 0.979 128 G CA 0.238 45.334 45.100 -0.007 0.000 0.641 128 G HN 0.152 8.244 8.290 -0.015 0.189 0.530 129 G N -0.654 108.121 108.800 -0.041 0.000 2.489 129 G HA2 0.794 nan 3.960 nan 0.000 0.327 129 G HA3 0.794 nan 3.960 nan 0.000 0.327 129 G C -2.776 172.051 174.900 -0.122 0.000 1.189 129 G CA -1.699 43.362 45.100 -0.065 0.000 0.962 129 G HN -0.776 7.418 8.290 -0.044 0.070 0.486 130 A N 0.520 123.236 122.820 -0.174 0.000 2.530 130 A HA 0.356 nan 4.320 nan 0.000 0.279 130 A C -1.620 175.775 177.584 -0.316 0.000 1.109 130 A CA -0.505 51.327 52.037 -0.343 0.000 0.763 130 A CB 1.642 20.280 19.000 -0.603 0.000 1.257 130 A HN 0.618 8.595 8.150 -0.131 0.094 0.424 131 S N 3.023 118.562 115.700 -0.269 0.000 2.578 131 S HA 0.720 nan 4.470 nan 0.000 0.283 131 S C -0.582 173.885 174.600 -0.221 0.000 1.195 131 S CA -0.743 57.324 58.200 -0.222 0.000 1.050 131 S CB 1.360 64.460 63.200 -0.167 0.000 1.012 131 S HN -0.219 8.183 8.310 -0.259 -0.248 0.511 132 V N 4.113 123.920 119.914 -0.178 0.000 2.378 132 V HA 0.289 nan 4.120 nan 0.000 0.288 132 V C -1.403 174.733 176.094 0.070 0.000 1.016 132 V CA -0.906 61.383 62.300 -0.017 0.000 0.840 132 V CB 1.306 33.200 31.823 0.118 0.000 0.994 132 V HN 0.945 8.884 8.190 -0.229 0.114 0.431 133 V N 6.542 126.504 119.914 0.079 0.000 2.472 133 V HA 0.550 nan 4.120 nan 0.000 0.290 133 V C -1.952 174.203 176.094 0.103 0.000 1.037 133 V CA -1.527 60.775 62.300 0.003 0.000 0.908 133 V CB 1.917 33.549 31.823 -0.319 0.000 0.985 133 V HN 0.129 8.354 8.190 0.058 0.000 0.454 134 c N 7.693 126.357 118.600 0.107 0.000 2.386 134 c HA 0.601 nan 4.570 nan 0.000 0.318 134 c C -1.474 172.677 174.090 0.101 0.000 1.128 134 c CA -1.843 54.540 56.329 0.091 0.000 1.438 134 c CB 0.448 43.007 42.510 0.082 0.000 1.987 134 c HN 0.714 8.942 8.230 0.167 0.103 0.426 135 F N 8.024 128.112 119.950 0.228 0.000 2.405 135 F HA 0.383 nan 4.527 nan 0.000 0.358 135 F C -0.746 175.138 175.800 0.140 0.000 1.151 135 F CA -2.297 55.805 58.000 0.171 0.000 1.161 135 F CB -0.157 38.962 39.000 0.198 0.000 1.245 135 F HN 0.225 8.632 8.300 0.178 0.000 0.545 136 L N 5.182 126.594 121.223 0.314 0.000 2.375 136 L HA 0.083 nan 4.340 nan 0.000 0.276 136 L C -0.939 176.162 176.870 0.386 0.000 1.162 136 L CA -1.154 53.839 54.840 0.256 0.000 0.991 136 L CB -2.683 39.475 42.059 0.166 0.000 1.315 136 L HN 0.301 8.717 8.230 0.309 0.000 0.431 137 N N 5.137 124.015 118.700 0.297 0.000 2.492 137 N HA 0.243 nan 4.740 nan 0.000 0.289 137 N C -0.923 174.727 175.510 0.234 0.000 1.133 137 N CA 0.032 53.223 53.050 0.235 0.000 0.961 137 N CB 1.767 40.332 38.487 0.130 0.000 1.186 137 N HN 0.285 8.813 8.380 0.246 0.000 0.493 138 N N -1.676 117.089 118.700 0.109 0.000 2.688 138 N HA -0.475 nan 4.740 nan 0.000 0.258 138 N C -1.288 174.302 175.510 0.132 0.000 1.016 138 N CA 1.466 54.547 53.050 0.052 0.000 0.747 138 N CB -2.131 36.386 38.487 0.049 0.000 0.895 138 N HN 0.278 8.687 8.380 0.048 0.000 0.543 139 F N -5.688 114.316 119.950 0.090 0.000 2.538 139 F HA 0.453 nan 4.527 nan 0.000 0.325 139 F C -2.377 173.599 175.800 0.293 0.000 1.066 139 F CA -2.648 55.384 58.000 0.054 0.000 0.946 139 F CB 2.615 41.486 39.000 -0.215 0.000 1.199 139 F HN -0.038 8.047 8.300 -0.359 0.000 0.473 140 Y N 0.457 120.990 120.300 0.388 0.000 2.441 140 Y HA 0.452 nan 4.550 nan 0.000 0.334 140 Y C -2.455 173.752 175.900 0.512 0.000 1.061 140 Y CA -2.289 56.072 58.100 0.435 0.000 1.032 140 Y CB 3.538 42.155 38.460 0.261 0.000 1.266 140 Y HN -0.002 8.514 8.280 0.483 0.055 0.441 141 P HA 0.243 nan 4.420 nan 0.000 0.277 141 P C -0.497 176.780 177.300 -0.039 0.000 1.276 141 P CA -0.622 62.221 63.100 -0.428 0.000 0.788 141 P CB 1.297 32.818 31.700 -0.299 0.000 1.114 142 K N -3.279 116.880 120.400 -0.401 0.000 2.439 142 K HA -0.185 nan 4.320 nan 0.000 0.197 142 K C -0.486 176.181 176.600 0.111 0.000 1.041 142 K CA 1.563 57.658 56.287 -0.319 0.000 0.970 142 K CB -0.315 31.555 32.500 -1.050 0.000 0.773 142 K HN 0.280 8.178 8.250 -0.587 0.000 0.479 143 D N 1.285 121.686 120.400 0.002 0.000 2.356 143 D HA -0.133 nan 4.640 nan 0.000 0.272 143 D C -1.625 174.703 176.300 0.046 0.000 1.337 143 D CA 1.074 55.067 54.000 -0.011 0.000 0.970 143 D CB -1.237 39.502 40.800 -0.101 0.000 1.092 143 D HN -0.199 8.069 8.370 -0.104 0.040 0.516 144 I N 2.204 122.815 120.570 0.069 0.000 2.969 144 I HA 0.396 nan 4.170 nan 0.000 0.307 144 I C -2.094 174.051 176.117 0.046 0.000 1.149 144 I CA -1.903 59.399 61.300 0.003 0.000 1.008 144 I CB 3.851 41.713 38.000 -0.231 0.000 1.232 144 I HN -0.544 7.735 8.210 0.114 0.000 0.435 145 N N 5.619 124.328 118.700 0.015 0.000 2.269 145 N HA 0.350 nan 4.740 nan 0.000 0.304 145 N C -2.111 173.412 175.510 0.021 0.000 1.072 145 N CA -1.120 51.956 53.050 0.043 0.000 0.802 145 N CB 3.318 41.820 38.487 0.025 0.000 1.348 145 N HN 0.301 8.670 8.380 -0.018 0.000 0.484 146 V N 1.645 121.592 119.914 0.056 0.000 2.444 146 V HA 0.337 nan 4.120 nan 0.000 0.294 146 V C -1.386 174.724 176.094 0.028 0.000 1.022 146 V CA -1.493 60.812 62.300 0.008 0.000 0.850 146 V CB 1.242 33.091 31.823 0.044 0.000 0.992 146 V HN 0.307 8.560 8.190 0.105 0.000 0.426 147 K N 6.616 126.987 120.400 -0.048 0.000 2.182 147 K HA 0.450 nan 4.320 nan 0.000 0.262 147 K C -1.673 174.901 176.600 -0.042 0.000 0.957 147 K CA -1.409 54.883 56.287 0.009 0.000 0.842 147 K CB 3.493 35.986 32.500 -0.011 0.000 1.099 147 K HN 0.741 8.804 8.250 -0.113 0.119 0.438 148 W N 3.810 125.116 121.300 0.009 0.000 2.478 148 W HA 0.310 nan 4.660 nan 0.000 0.318 148 W C -0.562 175.945 176.519 -0.020 0.000 1.062 148 W CA -1.035 56.316 57.345 0.010 0.000 1.210 148 W CB 2.159 31.635 29.460 0.028 0.000 1.325 148 W HN 0.428 8.795 8.180 0.312 0.000 0.496 149 K N 3.417 123.931 120.400 0.190 0.000 2.507 149 K HA 0.475 nan 4.320 nan 0.000 0.253 149 K C -0.968 175.617 176.600 -0.024 0.000 0.969 149 K CA -0.983 55.336 56.287 0.053 0.000 0.908 149 K CB 1.507 33.991 32.500 -0.027 0.000 1.127 149 K HN 0.518 8.851 8.250 0.139 0.000 0.437 150 I N 0.443 120.941 120.570 -0.121 0.000 2.291 150 I HA 0.219 nan 4.170 nan 0.000 0.292 150 I C -0.869 174.969 176.117 -0.465 0.000 1.064 150 I CA -0.778 60.267 61.300 -0.426 0.000 1.269 150 I CB -0.275 37.454 38.000 -0.453 0.000 1.418 150 I HN -0.092 8.070 8.210 -0.080 0.000 0.485 151 D N 7.352 127.497 120.400 -0.424 0.000 2.775 151 D HA -0.337 nan 4.640 nan 0.000 0.235 151 D C 0.278 176.491 176.300 -0.146 0.000 1.120 151 D CA 1.344 55.198 54.000 -0.244 0.000 0.708 151 D CB -1.308 39.419 40.800 -0.122 0.000 1.084 151 D HN 0.990 8.953 8.370 -0.509 0.102 0.434 152 G N -4.042 104.677 108.800 -0.134 0.000 2.527 152 G HA2 -0.351 nan 3.960 nan 0.000 0.218 152 G HA3 -0.351 nan 3.960 nan 0.000 0.218 152 G C -0.351 174.510 174.900 -0.066 0.000 1.177 152 G CA -0.097 44.953 45.100 -0.084 0.000 0.695 152 G HN 0.292 8.486 8.290 -0.161 0.000 0.517 153 S N 2.011 117.669 115.700 -0.070 0.000 2.592 153 S HA -0.010 nan 4.470 nan 0.000 0.271 153 S C -1.447 173.134 174.600 -0.032 0.000 1.326 153 S CA -0.381 57.792 58.200 -0.046 0.000 1.024 153 S CB 1.114 64.289 63.200 -0.042 0.000 0.921 153 S HN -0.407 7.780 8.310 -0.092 0.067 0.527 154 E N 2.018 122.214 120.200 -0.007 0.000 2.070 154 E HA -0.036 nan 4.350 nan 0.000 0.282 154 E C -0.259 176.363 176.600 0.035 0.000 1.104 154 E CA -0.461 55.952 56.400 0.022 0.000 0.876 154 E CB 0.484 30.198 29.700 0.022 0.000 1.055 154 E HN 0.132 8.488 8.360 -0.007 0.000 0.401 155 R N 5.383 125.921 120.500 0.064 0.000 2.486 155 R HA 0.249 4.589 4.340 0.000 0.000 0.286 155 R C -0.079 176.261 176.300 0.068 0.000 0.999 155 R CA -0.998 55.131 56.100 0.048 0.000 0.993 155 R CB 0.862 31.176 30.300 0.023 0.000 1.084 155 R HN 0.201 nan 8.270 nan 0.000 0.487 156 Q N 0.683 120.505 119.800 0.037 0.000 2.288 156 Q HA 0.023 nan 4.340 nan 0.000 0.256 156 Q C -0.380 175.627 176.000 0.010 0.000 0.835 156 Q CA 0.297 56.124 55.803 0.039 0.000 0.958 156 Q CB 2.076 30.840 28.738 0.042 0.000 1.125 156 Q HN 0.519 8.804 8.270 0.024 0.000 0.513 157 N N 0.400 119.098 118.700 -0.004 0.000 2.483 157 N HA 0.000 nan 4.740 nan 0.000 0.269 157 N C 0.300 175.779 175.510 -0.051 0.000 1.209 157 N CA 0.726 53.766 53.050 -0.016 0.000 0.969 157 N CB -0.108 38.374 38.487 -0.008 0.000 1.173 157 N HN -0.256 8.124 8.380 -0.001 0.000 0.475 158 G N -2.526 106.239 108.800 -0.058 0.000 2.212 158 G HA2 -0.447 nan 3.960 nan 0.000 0.266 158 G HA3 -0.447 nan 3.960 nan 0.000 0.266 158 G C -1.158 173.644 174.900 -0.164 0.000 0.978 158 G CA 0.462 45.502 45.100 -0.099 0.000 0.632 158 G HN 0.392 8.659 8.290 -0.039 0.000 0.537 159 V N 1.638 121.461 119.914 -0.152 0.000 2.465 159 V HA 0.353 nan 4.120 nan 0.000 0.279 159 V C -0.610 175.434 176.094 -0.083 0.000 1.045 159 V CA 0.187 62.377 62.300 -0.183 0.000 0.938 159 V CB 0.267 32.009 31.823 -0.136 0.000 0.986 159 V HN -0.554 7.493 8.190 -0.101 0.083 0.467 160 L N 8.727 129.894 121.223 -0.093 0.000 2.372 160 L HA 0.361 nan 4.340 nan 0.000 0.273 160 L C -1.498 175.313 176.870 -0.099 0.000 0.989 160 L CA -0.853 53.949 54.840 -0.064 0.000 0.841 160 L CB 2.252 44.273 42.059 -0.064 0.000 1.225 160 L HN 0.636 8.780 8.230 -0.142 0.000 0.414 161 N N 3.909 122.511 118.700 -0.165 0.000 2.421 161 N HA 0.454 nan 4.740 nan 0.000 0.285 161 N C -1.589 173.482 175.510 -0.732 0.000 1.027 161 N CA -0.747 52.031 53.050 -0.454 0.000 0.918 161 N CB 1.710 39.852 38.487 -0.575 0.000 1.152 161 N HN 0.203 8.530 8.380 -0.089 0.000 0.485 162 S N 2.011 117.333 115.700 -0.630 0.000 2.513 162 S HA 0.372 nan 4.470 nan 0.000 0.299 162 S C -1.470 172.885 174.600 -0.408 0.000 1.087 162 S CA -1.589 56.362 58.200 -0.415 0.000 1.012 162 S CB 1.721 64.869 63.200 -0.087 0.000 1.044 162 S HN 0.428 8.477 8.310 -0.435 0.000 0.485 163 W N 3.073 124.441 121.300 0.113 0.000 2.606 163 W HA 0.453 nan 4.660 nan 0.000 0.332 163 W C -0.203 176.374 176.519 0.096 0.000 1.052 163 W CA -1.482 55.938 57.345 0.124 0.000 1.223 163 W CB 2.721 32.257 29.460 0.126 0.000 1.383 163 W HN 0.033 8.537 8.180 0.540 0.000 0.524 164 T N 0.416 115.134 114.554 0.273 0.000 2.909 164 T HA 0.232 nan 4.350 nan 0.000 0.286 164 T C 0.101 174.922 174.700 0.201 0.000 1.002 164 T CA -0.858 61.343 62.100 0.169 0.000 1.074 164 T CB 1.057 69.966 68.868 0.067 0.000 0.984 164 T HN 0.564 8.961 8.240 0.261 0.000 0.495 165 D N 1.582 122.067 120.400 0.141 0.000 2.377 165 D HA -0.030 nan 4.640 nan 0.000 0.245 165 D C -0.369 175.924 176.300 -0.011 0.000 1.196 165 D CA -0.173 53.913 54.000 0.144 0.000 0.962 165 D CB 1.149 42.012 40.800 0.104 0.000 1.127 165 D HN 0.193 8.629 8.370 0.110 0.000 0.471 166 Q N 0.624 120.342 119.800 -0.138 0.000 2.436 166 Q HA -0.314 nan 4.340 nan 0.000 0.326 166 Q C 0.062 175.912 176.000 -0.250 0.000 1.079 166 Q CA 1.074 56.599 55.803 -0.463 0.000 1.049 166 Q CB 0.549 29.090 28.738 -0.328 0.000 1.047 166 Q HN 0.294 8.588 8.270 0.040 0.000 0.386 167 D N 7.076 127.317 120.400 -0.264 0.000 2.472 167 D HA -0.119 nan 4.640 nan 0.000 0.237 167 D C 1.147 177.385 176.300 -0.103 0.000 1.141 167 D CA 0.924 54.835 54.000 -0.148 0.000 0.875 167 D CB 1.083 41.802 40.800 -0.136 0.000 1.192 167 D HN 0.160 8.192 8.370 -0.372 0.114 0.450 168 S N 6.877 122.536 115.700 -0.069 0.000 2.365 168 S HA -0.257 nan 4.470 nan 0.000 0.225 168 S C 0.578 175.152 174.600 -0.044 0.000 1.039 168 S CA 3.200 61.373 58.200 -0.045 0.000 1.033 168 S CB 0.167 63.347 63.200 -0.033 0.000 0.887 168 S HN 0.460 8.730 8.310 -0.066 0.000 0.447 169 K N -0.213 120.158 120.400 -0.048 0.000 2.273 169 K HA 0.246 nan 4.320 nan 0.000 0.206 169 K C 1.822 178.390 176.600 -0.053 0.000 1.072 169 K CA 0.782 57.044 56.287 -0.043 0.000 0.953 169 K CB 1.279 33.758 32.500 -0.034 0.000 1.043 169 K HN -0.440 8.057 8.250 -0.055 -0.279 0.477 170 D N -3.162 117.201 120.400 -0.061 0.000 2.349 170 D HA -0.008 nan 4.640 nan 0.000 0.215 170 D C 0.094 176.337 176.300 -0.095 0.000 1.016 170 D CA 0.284 54.245 54.000 -0.066 0.000 0.870 170 D CB 0.092 40.862 40.800 -0.050 0.000 0.917 170 D HN -0.287 8.318 8.370 -0.062 -0.273 0.524 171 S N -4.441 111.189 115.700 -0.116 0.000 3.482 171 S HA -0.422 nan 4.470 nan 0.000 0.294 171 S C -0.892 173.594 174.600 -0.191 0.000 1.244 171 S CA 1.495 59.602 58.200 -0.155 0.000 0.911 171 S CB -0.895 62.210 63.200 -0.160 0.000 1.070 171 S HN -0.309 7.888 8.310 -0.107 0.049 0.614 172 T N -5.170 109.269 114.554 -0.191 0.000 2.944 172 T HA 0.474 nan 4.350 nan 0.000 0.284 172 T C -0.861 173.572 174.700 -0.445 0.000 1.010 172 T CA -1.890 60.105 62.100 -0.174 0.000 1.025 172 T CB 2.366 71.206 68.868 -0.047 0.000 1.079 172 T HN -0.456 7.977 8.240 -0.162 -0.290 0.516 173 Y N -0.026 120.089 120.300 -0.307 0.000 2.419 173 Y HA 0.632 nan 4.550 nan 0.000 0.328 173 Y C -0.710 174.738 175.900 -0.755 0.000 1.162 173 Y CA -1.809 55.998 58.100 -0.488 0.000 1.174 173 Y CB 2.295 40.422 38.460 -0.556 0.000 1.228 173 Y HN 0.647 8.744 8.280 -0.131 0.104 0.473 174 S N -0.823 114.758 115.700 -0.198 0.000 2.569 174 S HA 0.803 nan 4.470 nan 0.000 0.280 174 S C -2.335 172.375 174.600 0.183 0.000 1.111 174 S CA -0.741 57.453 58.200 -0.011 0.000 0.887 174 S CB 3.611 66.814 63.200 0.006 0.000 1.095 174 S HN 0.235 8.534 8.310 -0.019 0.000 0.476 175 M N 2.534 122.307 119.600 0.287 0.000 2.322 175 M HA 0.623 nan 4.480 nan 0.000 0.286 175 M C -2.917 173.450 176.300 0.112 0.000 1.111 175 M CA -0.455 54.921 55.300 0.127 0.000 0.941 175 M CB 4.273 36.955 32.600 0.137 0.000 1.671 175 M HN 0.635 9.160 8.290 0.391 0.000 0.470 176 S N 4.526 120.255 115.700 0.048 0.000 2.438 176 S HA 0.494 nan 4.470 nan 0.000 0.293 176 S C -0.939 173.684 174.600 0.037 0.000 1.141 176 S CA -1.413 56.902 58.200 0.192 0.000 1.080 176 S CB 0.780 64.165 63.200 0.308 0.000 0.978 176 S HN 0.739 9.013 8.310 -0.061 0.000 0.479 177 S N 4.776 120.547 115.700 0.118 0.000 2.422 177 S HA 0.355 nan 4.470 nan 0.000 0.308 177 S C -1.303 173.427 174.600 0.217 0.000 1.097 177 S CA -1.102 57.200 58.200 0.170 0.000 1.099 177 S CB 1.064 64.486 63.200 0.370 0.000 0.976 177 S HN 0.514 8.928 8.310 0.173 0.000 0.471 178 T N 9.712 124.284 114.554 0.031 0.000 2.770 178 T HA 0.513 nan 4.350 nan 0.000 0.283 178 T C -1.839 172.686 174.700 -0.292 0.000 0.988 178 T CA -0.285 61.764 62.100 -0.084 0.000 0.957 178 T CB 1.361 70.176 68.868 -0.089 0.000 0.930 178 T HN 0.638 8.760 8.240 -0.017 0.107 0.443 179 L N 8.614 129.496 121.223 -0.567 0.000 2.264 179 L HA 0.618 nan 4.340 nan 0.000 0.289 179 L C -1.790 174.869 176.870 -0.350 0.000 1.044 179 L CA -1.534 52.916 54.840 -0.650 0.000 0.807 179 L CB 1.843 43.193 42.059 -1.181 0.000 1.192 179 L HN 0.772 8.654 8.230 -0.581 0.000 0.425 180 T N 10.026 124.438 114.554 -0.237 0.000 2.829 180 T HA 0.651 nan 4.350 nan 0.000 0.282 180 T C -1.056 173.578 174.700 -0.110 0.000 0.990 180 T CA 0.397 62.402 62.100 -0.158 0.000 1.028 180 T CB 0.779 69.577 68.868 -0.116 0.000 0.951 180 T HN 0.370 8.470 8.240 -0.233 0.000 0.460 181 L N 3.814 124.985 121.223 -0.086 0.000 2.403 181 L HA 0.605 nan 4.340 nan 0.000 0.253 181 L C -1.520 175.344 176.870 -0.009 0.000 1.045 181 L CA -1.336 53.496 54.840 -0.014 0.000 0.845 181 L CB 4.801 46.897 42.059 0.061 0.000 1.447 181 L HN 0.503 8.659 8.230 -0.122 0.000 0.411 182 T N -1.205 113.371 114.554 0.037 0.000 2.902 182 T HA 0.391 nan 4.350 nan 0.000 0.283 182 T C 0.859 175.606 174.700 0.079 0.000 1.009 182 T CA -2.139 59.980 62.100 0.033 0.000 1.051 182 T CB 1.457 70.343 68.868 0.030 0.000 0.999 182 T HN 0.246 8.523 8.240 0.062 0.000 0.474 183 K N 5.891 126.331 120.400 0.065 0.000 2.077 183 K HA -0.500 nan 4.320 nan 0.000 0.213 183 K C 1.396 178.092 176.600 0.160 0.000 1.051 183 K CA 4.703 61.061 56.287 0.119 0.000 0.929 183 K CB 0.042 32.586 32.500 0.074 0.000 0.715 183 K HN 0.489 8.647 8.250 0.032 0.112 0.451 184 D N -1.994 118.465 120.400 0.097 0.000 2.144 184 D HA -0.238 nan 4.640 nan 0.000 0.200 184 D C 2.328 178.675 176.300 0.078 0.000 0.978 184 D CA 3.756 57.798 54.000 0.071 0.000 0.833 184 D CB -0.147 40.678 40.800 0.042 0.000 0.961 184 D HN -0.020 8.385 8.370 0.073 0.009 0.470 185 E N -0.096 120.173 120.200 0.116 0.000 2.047 185 E HA -0.290 nan 4.350 nan 0.000 0.191 185 E C 2.368 179.117 176.600 0.247 0.000 0.987 185 E CA 2.646 59.137 56.400 0.151 0.000 0.799 185 E CB 0.177 29.973 29.700 0.159 0.000 0.752 185 E HN -0.348 7.984 8.360 0.114 0.097 0.449 186 Y N 0.789 121.171 120.300 0.137 0.000 2.128 186 Y HA -0.397 nan 4.550 nan 0.000 0.284 186 Y C 2.072 178.083 175.900 0.184 0.000 1.154 186 Y CA 3.184 61.387 58.100 0.171 0.000 1.149 186 Y CB 0.217 38.700 38.460 0.038 0.000 0.976 186 Y HN -0.125 8.345 8.280 0.317 0.000 0.505 187 E N -3.546 116.648 120.200 -0.009 0.000 2.511 187 E HA -0.212 nan 4.350 nan 0.000 0.196 187 E C 0.312 176.844 176.600 -0.112 0.000 1.066 187 E CA 1.037 57.372 56.400 -0.109 0.000 0.871 187 E CB -0.275 29.424 29.700 -0.002 0.000 0.863 187 E HN 0.036 8.489 8.360 0.155 0.000 0.520 188 R N -3.614 116.800 120.500 -0.144 0.000 2.466 188 R HA 0.025 nan 4.340 nan 0.000 0.279 188 R C -0.294 175.665 176.300 -0.569 0.000 0.976 188 R CA 0.011 55.935 56.100 -0.294 0.000 1.081 188 R CB 0.030 30.149 30.300 -0.301 0.000 1.215 188 R HN -0.613 7.455 8.270 -0.077 0.156 0.546 189 H N -0.692 118.344 119.070 -0.055 0.000 2.865 189 H HA 0.345 nan 4.556 nan 0.000 0.372 189 H C -2.310 172.932 175.328 -0.144 0.000 1.173 189 H CA -0.826 55.155 56.048 -0.112 0.000 1.147 189 H CB 3.918 33.598 29.762 -0.137 0.000 1.805 189 H HN -0.521 7.639 8.280 -0.083 0.071 0.553 190 N N 0.465 119.116 118.700 -0.082 0.000 2.474 190 N HA 0.095 nan 4.740 nan 0.000 0.224 190 N C -0.660 174.706 175.510 -0.241 0.000 1.092 190 N CA 0.505 53.484 53.050 -0.118 0.000 0.844 190 N CB 2.895 41.332 38.487 -0.083 0.000 1.381 190 N HN 0.186 9.006 8.380 -0.077 -0.486 0.458 191 S N 2.609 118.107 115.700 -0.337 0.000 2.439 191 S HA 0.242 nan 4.470 nan 0.000 0.282 191 S C -1.380 172.827 174.600 -0.656 0.000 1.170 191 S CA 0.999 58.971 58.200 -0.380 0.000 1.054 191 S CB 0.484 63.536 63.200 -0.246 0.000 0.956 191 S HN -0.396 8.076 8.310 -0.273 -0.326 0.490 192 Y N 7.360 127.456 120.300 -0.340 0.000 2.417 192 Y HA 0.214 nan 4.550 nan 0.000 0.336 192 Y C -1.697 174.184 175.900 -0.032 0.000 0.961 192 Y CA -0.889 57.146 58.100 -0.108 0.000 1.215 192 Y CB 0.761 39.182 38.460 -0.066 0.000 1.120 192 Y HN 0.929 8.952 8.280 -0.427 0.000 0.499 193 T N 3.157 117.731 114.554 0.034 0.000 2.807 193 T HA 0.586 nan 4.350 nan 0.000 0.279 193 T C -2.226 172.297 174.700 -0.294 0.000 0.993 193 T CA -2.451 59.600 62.100 -0.082 0.000 0.970 193 T CB 2.235 71.044 68.868 -0.099 0.000 0.950 193 T HN 0.339 8.593 8.240 0.024 0.000 0.441 194 c N 7.329 125.659 118.600 -0.450 0.000 2.281 194 c HA 0.696 nan 4.570 nan 0.000 0.323 194 c C -2.292 171.545 174.090 -0.422 0.000 1.270 194 c CA -2.351 53.513 56.329 -0.775 0.000 1.559 194 c CB 0.974 42.978 42.510 -0.844 0.000 2.239 194 c HN 1.049 9.010 8.230 -0.278 0.102 0.488 195 E N 8.825 128.794 120.200 -0.385 0.000 2.141 195 E HA 0.532 nan 4.350 nan 0.000 0.259 195 E C -2.248 174.256 176.600 -0.161 0.000 0.883 195 E CA -1.723 54.551 56.400 -0.210 0.000 0.744 195 E CB 2.921 32.527 29.700 -0.157 0.000 1.150 195 E HN 0.536 8.596 8.360 -0.500 0.000 0.420 196 A N 6.803 129.546 122.820 -0.129 0.000 2.305 196 A HA 0.801 nan 4.320 nan 0.000 0.322 196 A C -2.254 175.288 177.584 -0.069 0.000 1.187 196 A CA -1.583 50.392 52.037 -0.103 0.000 0.825 196 A CB 2.202 21.133 19.000 -0.116 0.000 1.164 196 A HN 0.689 8.764 8.150 -0.125 0.000 0.498 197 T N 3.566 118.089 114.554 -0.051 0.000 2.812 197 T HA 0.576 nan 4.350 nan 0.000 0.282 197 T C -2.035 172.664 174.700 -0.001 0.000 0.990 197 T CA -1.302 60.784 62.100 -0.023 0.000 0.960 197 T CB 1.748 70.603 68.868 -0.022 0.000 0.948 197 T HN 0.671 8.770 8.240 -0.051 0.111 0.438 198 H N 7.763 126.774 119.070 -0.098 0.000 2.821 198 H HA 0.501 nan 4.556 nan 0.000 0.373 198 H C -0.326 174.977 175.328 -0.043 0.000 1.165 198 H CA -0.720 55.265 56.048 -0.104 0.000 1.154 198 H CB 3.928 33.599 29.762 -0.151 0.000 1.765 198 H HN 0.320 8.636 8.280 0.060 0.000 0.549 199 K N 3.916 123.966 120.400 -0.583 0.000 2.173 199 K HA -0.320 nan 4.320 nan 0.000 0.207 199 K C 1.963 178.509 176.600 -0.089 0.000 1.046 199 K CA 2.672 58.766 56.287 -0.321 0.000 0.929 199 K CB -0.167 32.096 32.500 -0.396 0.000 0.720 199 K HN 0.477 8.198 8.250 -0.881 0.000 0.453 200 T N -3.466 111.144 114.554 0.093 0.000 3.361 200 T HA 0.052 nan 4.350 nan 0.000 0.251 200 T C -0.055 174.707 174.700 0.104 0.000 1.131 200 T CA 0.356 62.552 62.100 0.160 0.000 1.001 200 T CB -1.474 67.560 68.868 0.276 0.000 1.003 200 T HN -0.422 7.934 8.240 0.274 0.048 0.558 201 S N -0.465 115.273 115.700 0.063 0.000 2.574 201 S HA 0.031 nan 4.470 nan 0.000 0.331 201 S C 0.028 174.639 174.600 0.018 0.000 0.901 201 S CA 0.036 58.260 58.200 0.039 0.000 0.834 201 S CB 0.964 64.189 63.200 0.042 0.000 1.102 201 S HN -0.699 7.523 8.310 0.042 0.114 0.473 202 T N 1.566 116.124 114.554 0.007 0.000 2.788 202 T HA -0.141 nan 4.350 nan 0.000 0.268 202 T C 0.749 175.447 174.700 -0.004 0.000 1.044 202 T CA 0.685 62.783 62.100 -0.002 0.000 1.139 202 T CB -0.026 68.840 68.868 -0.004 0.000 0.867 202 T HN 0.358 8.604 8.240 0.009 0.000 0.454 203 S N 3.773 119.472 115.700 -0.001 0.000 2.510 203 S HA 0.271 nan 4.470 nan 0.000 0.279 203 S C -0.987 173.608 174.600 -0.007 0.000 1.284 203 S CA -2.582 55.615 58.200 -0.006 0.000 1.059 203 S CB 0.026 63.224 63.200 -0.005 0.000 0.901 203 S HN -0.253 8.059 8.310 0.002 0.000 0.491 204 P HA 0.177 nan 4.420 nan 0.000 0.272 204 P C -1.070 176.212 177.300 -0.030 0.000 1.223 204 P CA -0.375 62.710 63.100 -0.025 0.000 0.784 204 P CB 0.567 32.245 31.700 -0.035 0.000 0.923 205 I N 1.664 122.212 120.570 -0.038 0.000 2.278 205 I HA 0.004 nan 4.170 nan 0.000 0.296 205 I C -0.958 175.120 176.117 -0.066 0.000 1.121 205 I CA -0.336 60.938 61.300 -0.043 0.000 1.267 205 I CB -1.015 36.962 38.000 -0.039 0.000 1.447 205 I HN 0.138 8.324 8.210 -0.039 0.000 0.509 206 V N 8.506 128.382 119.914 -0.064 0.000 2.348 206 V HA 0.323 nan 4.120 nan 0.000 0.270 206 V C -1.154 174.893 176.094 -0.078 0.000 1.037 206 V CA -1.847 60.401 62.300 -0.085 0.000 0.872 206 V CB 0.630 32.408 31.823 -0.075 0.000 1.002 206 V HN 0.038 8.198 8.190 -0.049 0.000 0.464 207 K N 9.721 130.061 120.400 -0.101 0.000 2.240 207 K HA 0.413 nan 4.320 nan 0.000 0.271 207 K C -1.575 174.985 176.600 -0.066 0.000 1.018 207 K CA -1.975 54.265 56.287 -0.078 0.000 0.874 207 K CB 1.292 33.742 32.500 -0.084 0.000 1.098 207 K HN 0.668 8.837 8.250 -0.136 0.000 0.458 208 S N 3.396 119.084 115.700 -0.020 0.000 2.605 208 S HA 0.547 nan 4.470 nan 0.000 0.308 208 S C -1.265 173.398 174.600 0.105 0.000 1.113 208 S CA -0.980 57.228 58.200 0.013 0.000 1.049 208 S CB 1.416 64.600 63.200 -0.026 0.000 1.001 208 S HN 0.364 8.664 8.310 -0.016 0.000 0.480 209 F N 7.315 127.295 119.950 0.051 0.000 2.422 209 F HA 0.381 nan 4.527 nan 0.000 0.333 209 F C -2.823 173.057 175.800 0.134 0.000 1.095 209 F CA -1.886 56.162 58.000 0.080 0.000 1.038 209 F CB 2.691 41.747 39.000 0.094 0.000 1.156 209 F HN 0.765 9.200 8.300 0.224 0.000 0.483 210 N N 5.413 124.116 118.700 0.005 0.000 2.442 210 N HA 0.218 nan 4.740 nan 0.000 0.274 210 N C -0.558 174.961 175.510 0.015 0.000 1.002 210 N CA -0.722 52.249 53.050 -0.131 0.000 0.910 210 N CB 1.494 39.962 38.487 -0.032 0.000 1.244 210 N HN 0.259 8.804 8.380 0.274 0.000 0.492 211 R N 4.678 125.145 120.500 -0.056 0.000 2.438 211 R HA -0.342 nan 4.340 nan 0.000 0.227 211 R C -0.390 175.998 176.300 0.147 0.000 1.153 211 R CA 1.844 58.047 56.100 0.172 0.000 1.059 211 R CB -0.103 30.218 30.300 0.035 0.000 0.831 211 R HN 0.592 8.636 8.270 -0.213 0.098 0.487 212 N N 0.357 119.113 118.700 0.094 0.000 2.868 212 N HA -0.007 nan 4.740 nan 0.000 0.252 212 N C -0.796 174.773 175.510 0.099 0.000 1.130 212 N CA -0.106 52.991 53.050 0.079 0.000 1.026 212 N CB -0.787 37.724 38.487 0.040 0.000 1.335 212 N HN -0.070 8.280 8.380 0.063 0.068 0.516 213 E N 2.831 123.106 120.200 0.125 0.000 4.087 213 E HA 0.337 nan 4.350 nan 0.000 0.195 213 E C -0.544 176.100 176.600 0.075 0.000 0.963 213 E CA -0.696 55.771 56.400 0.112 0.000 1.167 213 E CB 0.844 30.643 29.700 0.166 0.000 1.838 213 E HN 0.159 8.600 8.360 0.136 0.000 0.390 214 C N 0.000 119.337 119.300 0.061 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.042 59.018 0.040 0.000 1.963 214 C CB 0.000 27.760 27.740 0.033 0.000 2.134 214 C HN 0.000 8.270 8.230 0.066 0.000 0.568