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 3pgv_1_C DATA FIRST_RESID 2 DATA SEQUENCE YQVVASDLDG TLLSPDHFLT PYAKETLKLL TARGINFVFA TGRHYIDVGQ DATA SEQUENCE IRDNLGIRSY XITSNGARVH DSDGQQIFAH NLDRDIAADL FEIVRNDPKI DATA SEQUENCE VTNVYREDEW YXNRHRPXXX XXXXXAVFNY KLYEPGELDP QGISKVFFTC DATA SEQUENCE EDHEHLLPLE QAXNARWGDR VNVSFSTLTC LEVXAGGVSK GHALEAVAKX DATA SEQUENCE LGYTLSDCIA FGDGXNDAEX LSXAGKGCIX ANAHQRLKDL HPELEVIGSN DATA SEQUENCE ADDAVPRYLR KLYLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.891 175.900 -0.014 0.000 1.272 2 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 2 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 3 Q N 0.925 120.650 119.800 -0.125 0.000 2.378 3 Q HA 0.138 4.478 4.340 0.001 0.000 0.205 3 Q C 0.051 175.797 176.000 -0.424 0.000 0.954 3 Q CA 0.590 56.181 55.803 -0.355 0.000 0.901 3 Q CB 0.707 28.983 28.738 -0.771 0.000 0.981 3 Q HN 0.387 nan 8.270 nan 0.000 0.483 4 V N 1.067 120.784 119.914 -0.329 0.000 2.448 4 V HA 0.306 4.427 4.120 0.001 0.000 0.295 4 V C -0.246 175.714 176.094 -0.223 0.000 1.025 4 V CA -0.697 61.431 62.300 -0.287 0.000 0.859 4 V CB 2.105 33.803 31.823 -0.208 0.000 0.988 4 V HN -0.258 nan 8.190 nan 0.000 0.431 5 V N 4.342 124.031 119.914 -0.375 0.000 2.347 5 V HA 0.756 4.877 4.120 0.001 0.000 0.280 5 V C 0.433 176.430 176.094 -0.161 0.000 1.021 5 V CA -0.370 61.775 62.300 -0.257 0.000 0.847 5 V CB 1.496 33.039 31.823 -0.465 0.000 0.990 5 V HN 0.982 nan 8.190 nan 0.000 0.444 6 A N 3.946 126.754 122.820 -0.020 0.000 2.304 6 A HA 0.855 5.176 4.320 0.001 0.000 0.323 6 A C -0.165 177.517 177.584 0.164 0.000 1.195 6 A CA -0.449 51.587 52.037 -0.001 0.000 0.826 6 A CB 1.573 20.557 19.000 -0.027 0.000 1.184 6 A HN 0.743 nan 8.150 nan 0.000 0.496 7 S N 1.217 117.023 115.700 0.177 0.000 2.575 7 S HA 0.458 4.928 4.470 0.001 0.000 0.278 7 S C -0.930 173.839 174.600 0.281 0.000 1.139 7 S CA -0.634 57.748 58.200 0.302 0.000 0.954 7 S CB 1.212 64.629 63.200 0.362 0.000 1.054 7 S HN 0.890 nan 8.310 nan 0.000 0.483 8 D N 2.604 123.133 120.400 0.215 0.000 2.362 8 D HA 0.239 4.880 4.640 0.001 0.000 0.238 8 D C 1.001 177.398 176.300 0.161 0.000 1.212 8 D CA 0.086 54.187 54.000 0.169 0.000 0.902 8 D CB 0.547 41.422 40.800 0.126 0.000 1.180 8 D HN 0.484 nan 8.370 nan 0.000 0.445 9 L N 0.291 121.581 121.223 0.112 0.000 2.471 9 L HA 0.184 4.525 4.340 0.001 0.000 0.186 9 L C 0.522 177.408 176.870 0.026 0.000 1.191 9 L CA -0.129 54.745 54.840 0.057 0.000 0.835 9 L CB -0.247 41.824 42.059 0.021 0.000 1.092 9 L HN 0.363 nan 8.230 nan 0.000 0.495 10 D N 1.241 121.660 120.400 0.031 0.000 2.434 10 D HA 0.158 4.798 4.640 0.001 0.000 0.252 10 D C 0.941 177.245 176.300 0.007 0.000 1.185 10 D CA 1.283 55.296 54.000 0.021 0.000 0.886 10 D CB 1.093 41.935 40.800 0.070 0.000 1.148 10 D HN 0.549 nan 8.370 nan 0.000 0.483 11 G N 2.353 111.123 108.800 -0.050 0.000 2.184 11 G HA2 -0.317 3.643 3.960 0.001 0.000 0.264 11 G HA3 -0.317 3.643 3.960 0.001 0.000 0.264 11 G C 0.908 175.798 174.900 -0.017 0.000 0.975 11 G CA 0.916 45.988 45.100 -0.047 0.000 0.642 11 G HN 0.557 nan 8.290 nan 0.000 0.536 12 T N -0.758 113.797 114.554 0.002 0.000 3.409 12 T HA 0.332 4.683 4.350 0.001 0.000 0.188 12 T C 1.849 176.550 174.700 0.002 0.000 0.929 12 T CA 0.744 62.862 62.100 0.029 0.000 1.184 12 T CB -0.341 68.578 68.868 0.084 0.000 1.570 12 T HN 0.351 nan 8.240 nan 0.000 0.367 13 L N 1.121 122.354 121.223 0.016 0.000 2.131 13 L HA 0.385 4.726 4.340 0.001 0.000 0.206 13 L C 0.392 177.245 176.870 -0.028 0.000 1.087 13 L CA 1.252 56.088 54.840 -0.007 0.000 0.767 13 L CB -0.721 41.357 42.059 0.033 0.000 0.917 13 L HN 0.219 nan 8.230 nan 0.000 0.441 14 L N 0.328 121.528 121.223 -0.038 0.000 2.417 14 L HA 0.193 4.533 4.340 0.001 0.000 0.268 14 L C 1.017 177.840 176.870 -0.079 0.000 1.158 14 L CA -0.222 54.585 54.840 -0.055 0.000 0.819 14 L CB 0.603 42.621 42.059 -0.068 0.000 1.112 14 L HN 0.266 nan 8.230 nan 0.000 0.458 15 S N 1.944 117.607 115.700 -0.060 0.000 2.596 15 S HA 0.146 4.617 4.470 0.001 0.000 0.260 15 S C -1.819 172.667 174.600 -0.190 0.000 1.336 15 S CA -1.015 57.143 58.200 -0.071 0.000 0.993 15 S CB 0.445 63.655 63.200 0.017 0.000 0.923 15 S HN 0.461 nan 8.310 nan 0.000 0.567 16 P HA -0.021 nan 4.420 nan 0.000 0.223 16 P C 0.204 177.289 177.300 -0.359 0.000 1.144 16 P CA 1.048 64.002 63.100 -0.243 0.000 0.783 16 P CB -0.057 31.567 31.700 -0.128 0.000 0.771 17 D N -2.008 118.232 120.400 -0.266 0.000 2.358 17 D HA 0.041 4.682 4.640 0.001 0.000 0.224 17 D C -0.094 175.841 176.300 -0.608 0.000 1.123 17 D CA 0.081 53.913 54.000 -0.280 0.000 0.833 17 D CB -0.544 40.229 40.800 -0.044 0.000 0.946 17 D HN 0.262 nan 8.370 nan 0.000 0.505 18 H N -1.636 117.168 119.070 -0.443 0.000 2.936 18 H HA -0.193 4.363 4.556 0.001 0.000 0.276 18 H C -0.620 174.439 175.328 -0.448 0.000 1.216 18 H CA 0.467 56.265 56.048 -0.417 0.000 1.132 18 H CB -2.487 27.041 29.762 -0.390 0.000 1.303 18 H HN 0.102 nan 8.280 nan 0.000 0.370 19 F N -0.335 119.625 119.950 0.017 0.000 2.507 19 F HA 0.469 4.997 4.527 0.001 0.000 0.327 19 F C 0.348 176.123 175.800 -0.042 0.000 1.068 19 F CA -1.470 56.524 58.000 -0.010 0.000 0.965 19 F CB 0.982 39.977 39.000 -0.008 0.000 1.192 19 F HN -0.013 nan 8.300 nan 0.000 0.476 20 L N 2.626 123.942 121.223 0.155 0.000 2.261 20 L HA 0.385 4.726 4.340 0.001 0.000 0.289 20 L C 0.436 177.330 176.870 0.039 0.000 1.059 20 L CA -0.231 54.628 54.840 0.032 0.000 0.816 20 L CB 0.054 42.080 42.059 -0.054 0.000 1.191 20 L HN 0.767 nan 8.230 nan 0.000 0.431 21 T N 2.722 117.306 114.554 0.051 0.000 2.900 21 T HA 0.258 4.608 4.350 0.001 0.000 0.307 21 T C -1.747 172.973 174.700 0.032 0.000 1.065 21 T CA -1.207 60.924 62.100 0.052 0.000 1.105 21 T CB 0.632 69.550 68.868 0.083 0.000 0.979 21 T HN 0.487 nan 8.240 nan 0.000 0.544 22 P HA -0.092 nan 4.420 nan 0.000 0.218 22 P C 1.098 178.413 177.300 0.026 0.000 1.148 22 P CA 0.850 63.954 63.100 0.006 0.000 0.822 22 P CB -0.185 31.517 31.700 0.004 0.000 0.784 23 Y N 0.725 121.006 120.300 -0.032 0.000 2.181 23 Y HA -0.184 4.367 4.550 0.001 0.000 0.288 23 Y C 2.379 178.261 175.900 -0.031 0.000 1.146 23 Y CA 1.823 59.909 58.100 -0.023 0.000 1.164 23 Y CB -0.868 37.584 38.460 -0.013 0.000 0.982 23 Y HN -0.107 nan 8.280 nan 0.000 0.515 24 A N 0.290 123.171 122.820 0.103 0.000 1.898 24 A HA -0.172 4.149 4.320 0.001 0.000 0.216 24 A C 2.181 179.696 177.584 -0.115 0.000 1.181 24 A CA 1.855 53.893 52.037 0.002 0.000 0.620 24 A CB -0.548 18.467 19.000 0.024 0.000 0.819 24 A HN 0.508 nan 8.150 nan 0.000 0.442 25 K N -0.652 119.684 120.400 -0.105 0.000 2.063 25 K HA -0.197 4.124 4.320 0.001 0.000 0.208 25 K C 2.104 178.612 176.600 -0.154 0.000 1.048 25 K CA 1.624 57.829 56.287 -0.136 0.000 0.928 25 K CB -0.097 32.342 32.500 -0.102 0.000 0.713 25 K HN 0.475 nan 8.250 nan 0.000 0.442 26 E N 0.450 120.554 120.200 -0.160 0.000 2.106 26 E HA -0.113 4.237 4.350 0.001 0.000 0.192 26 E C 1.628 178.107 176.600 -0.201 0.000 0.984 26 E CA 1.614 57.911 56.400 -0.172 0.000 0.806 26 E CB -0.141 29.450 29.700 -0.182 0.000 0.750 26 E HN 0.180 nan 8.360 nan 0.000 0.458 27 T N 0.998 115.394 114.554 -0.263 0.000 2.746 27 T HA -0.107 4.243 4.350 0.001 0.000 0.267 27 T C 1.842 176.462 174.700 -0.134 0.000 1.039 27 T CA 1.374 63.354 62.100 -0.200 0.000 1.142 27 T CB -0.255 68.496 68.868 -0.194 0.000 0.866 27 T HN 0.138 nan 8.240 nan 0.000 0.444 28 L N 0.678 121.752 121.223 -0.249 0.000 2.046 28 L HA -0.107 4.234 4.340 0.001 0.000 0.208 28 L C 2.737 179.484 176.870 -0.206 0.000 1.077 28 L CA 1.443 56.005 54.840 -0.464 0.000 0.747 28 L CB -0.577 41.143 42.059 -0.565 0.000 0.896 28 L HN 0.203 nan 8.230 nan 0.000 0.432 29 K N 0.721 121.036 120.400 -0.141 0.000 2.032 29 K HA -0.182 4.138 4.320 0.001 0.000 0.209 29 K C 2.184 178.764 176.600 -0.032 0.000 1.048 29 K CA 1.368 57.611 56.287 -0.073 0.000 0.927 29 K CB -0.098 32.357 32.500 -0.076 0.000 0.712 29 K HN 0.200 nan 8.250 nan 0.000 0.441 30 L N 0.560 121.758 121.223 -0.041 0.000 2.046 30 L HA -0.201 4.139 4.340 0.001 0.000 0.208 30 L C 2.243 179.122 176.870 0.015 0.000 1.077 30 L CA 0.669 55.500 54.840 -0.016 0.000 0.747 30 L CB -0.267 41.773 42.059 -0.032 0.000 0.896 30 L HN 0.162 nan 8.230 nan 0.000 0.432 31 L N -1.107 120.146 121.223 0.050 0.000 2.179 31 L HA -0.097 4.243 4.340 0.001 0.000 0.208 31 L C 2.534 179.457 176.870 0.089 0.000 1.096 31 L CA 1.616 56.486 54.840 0.049 0.000 0.779 31 L CB -0.956 41.168 42.059 0.110 0.000 0.922 31 L HN 0.127 nan 8.230 nan 0.000 0.443 32 T N -0.466 114.187 114.554 0.166 0.000 2.746 32 T HA -0.171 4.179 4.350 0.001 0.000 0.267 32 T C 1.940 176.676 174.700 0.060 0.000 1.039 32 T CA 1.289 63.470 62.100 0.135 0.000 1.142 32 T CB -0.271 68.666 68.868 0.114 0.000 0.866 32 T HN 0.398 nan 8.240 nan 0.000 0.444 33 A N 1.191 124.033 122.820 0.036 0.000 2.070 33 A HA -0.031 4.290 4.320 0.001 0.000 0.220 33 A C 2.133 179.729 177.584 0.021 0.000 1.159 33 A CA 1.115 53.165 52.037 0.022 0.000 0.656 33 A CB -0.315 18.692 19.000 0.012 0.000 0.800 33 A HN 0.389 nan 8.150 nan 0.000 0.453 34 R N -1.599 118.912 120.500 0.017 0.000 2.427 34 R HA 0.289 4.630 4.340 0.001 0.000 0.262 34 R C 1.094 177.397 176.300 0.005 0.000 0.943 34 R CA 0.537 56.645 56.100 0.013 0.000 1.081 34 R CB 0.110 30.419 30.300 0.014 0.000 1.166 34 R HN 0.605 nan 8.270 nan 0.000 0.534 35 G N 0.746 109.552 108.800 0.010 0.000 2.157 35 G HA2 -0.224 3.737 3.960 0.001 0.000 0.248 35 G HA3 -0.224 3.737 3.960 0.001 0.000 0.248 35 G C 0.161 175.048 174.900 -0.022 0.000 0.979 35 G CA -0.375 44.734 45.100 0.016 0.000 0.650 35 G HN 0.136 nan 8.290 nan 0.000 0.529 36 I N 1.461 121.979 120.570 -0.087 0.000 2.529 36 I HA 0.231 4.402 4.170 0.001 0.000 0.284 36 I C 0.379 176.381 176.117 -0.191 0.000 1.082 36 I CA -0.672 60.486 61.300 -0.236 0.000 1.406 36 I CB 0.433 38.141 38.000 -0.486 0.000 1.405 36 I HN 0.090 nan 8.210 nan 0.000 0.548 37 N N 5.682 124.221 118.700 -0.268 0.000 2.473 37 N HA 0.445 5.185 4.740 0.001 0.000 0.291 37 N C -1.099 174.191 175.510 -0.366 0.000 1.083 37 N CA -0.275 52.689 53.050 -0.145 0.000 0.951 37 N CB 1.784 40.253 38.487 -0.031 0.000 1.164 37 N HN 0.256 nan 8.380 nan 0.000 0.480 38 F N 0.494 120.376 119.950 -0.114 0.000 2.495 38 F HA 0.425 4.953 4.527 0.001 0.000 0.327 38 F C 0.092 175.644 175.800 -0.413 0.000 1.103 38 F CA -0.793 57.018 58.000 -0.314 0.000 0.949 38 F CB 1.692 40.482 39.000 -0.349 0.000 1.142 38 F HN -0.006 nan 8.300 nan 0.000 0.457 39 V N 4.143 123.823 119.914 -0.390 0.000 2.483 39 V HA 0.398 4.519 4.120 0.001 0.000 0.297 39 V C -0.935 174.884 176.094 -0.458 0.000 1.027 39 V CA -0.912 61.220 62.300 -0.280 0.000 0.855 39 V CB 1.383 33.161 31.823 -0.075 0.000 0.995 39 V HN 0.431 nan 8.190 nan 0.000 0.424 40 F N 2.950 122.999 119.950 0.165 0.000 2.415 40 F HA 0.798 5.325 4.527 0.001 0.000 0.348 40 F C 0.529 176.390 175.800 0.102 0.000 1.119 40 F CA -0.717 57.358 58.000 0.125 0.000 1.069 40 F CB 1.796 40.852 39.000 0.093 0.000 1.124 40 F HN 0.535 nan 8.300 nan 0.000 0.472 41 A N 2.365 125.328 122.820 0.238 0.000 2.311 41 A HA 0.701 5.022 4.320 0.001 0.000 0.306 41 A C -0.424 177.242 177.584 0.136 0.000 1.189 41 A CA -0.520 51.610 52.037 0.155 0.000 0.791 41 A CB 1.330 20.398 19.000 0.113 0.000 1.172 41 A HN 0.689 nan 8.150 nan 0.000 0.481 42 T N 0.577 115.195 114.554 0.107 0.000 2.883 42 T HA 0.568 4.919 4.350 0.001 0.000 0.296 42 T C 1.140 175.869 174.700 0.048 0.000 1.117 42 T CA 0.380 62.523 62.100 0.072 0.000 1.006 42 T CB 1.502 70.401 68.868 0.052 0.000 1.191 42 T HN 0.955 nan 8.240 nan 0.000 0.508 43 G N 1.398 110.210 108.800 0.021 0.000 2.623 43 G HA2 0.107 4.068 3.960 0.001 0.000 0.214 43 G HA3 0.107 4.068 3.960 0.001 0.000 0.214 43 G C 0.689 175.577 174.900 -0.020 0.000 1.138 43 G CA -0.053 45.040 45.100 -0.012 0.000 0.794 43 G HN 0.662 nan 8.290 nan 0.000 0.535 44 R N 0.156 120.643 120.500 -0.020 0.000 2.811 44 R HA 0.082 4.423 4.340 0.001 0.000 0.265 44 R C 0.101 176.390 176.300 -0.018 0.000 1.026 44 R CA -0.425 55.654 56.100 -0.034 0.000 1.142 44 R CB 0.244 30.494 30.300 -0.083 0.000 1.027 44 R HN 0.257 nan 8.270 nan 0.000 0.465 45 H N 1.299 120.213 119.070 -0.260 0.000 2.707 45 H HA -0.095 4.461 4.556 0.001 0.000 0.359 45 H C 0.594 175.699 175.328 -0.371 0.000 1.113 45 H CA 0.296 56.065 56.048 -0.465 0.000 1.422 45 H CB 0.604 29.667 29.762 -1.165 0.000 1.443 45 H HN 0.583 nan 8.280 nan 0.000 0.591 46 Y N 4.011 124.072 120.300 -0.400 0.000 2.241 46 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 46 Y C 2.174 177.944 175.900 -0.217 0.000 1.166 46 Y CA 1.823 59.739 58.100 -0.308 0.000 1.203 46 Y CB -0.227 37.930 38.460 -0.506 0.000 0.977 46 Y HN 0.618 nan 8.280 nan 0.000 0.529 47 I N -0.482 120.015 120.570 -0.122 0.000 2.394 47 I HA -0.250 3.920 4.170 0.001 0.000 0.251 47 I C 1.647 177.493 176.117 -0.452 0.000 1.136 47 I CA 1.635 62.722 61.300 -0.354 0.000 1.425 47 I CB -0.380 37.382 38.000 -0.398 0.000 1.079 47 I HN 0.106 nan 8.210 nan 0.000 0.425 48 D N 0.231 120.304 120.400 -0.546 0.000 2.312 48 D HA -0.094 4.547 4.640 0.001 0.000 0.211 48 D C 1.801 177.942 176.300 -0.267 0.000 0.964 48 D CA 0.706 54.474 54.000 -0.385 0.000 0.877 48 D CB 0.268 40.842 40.800 -0.378 0.000 0.924 48 D HN 0.280 nan 8.370 nan 0.000 0.515 49 V N -3.129 116.599 119.914 -0.310 0.000 3.444 49 V HA 0.436 4.556 4.120 0.001 0.000 0.308 49 V C 1.867 177.773 176.094 -0.313 0.000 1.371 49 V CA 0.355 62.493 62.300 -0.269 0.000 1.141 49 V CB 0.034 31.720 31.823 -0.228 0.000 1.037 49 V HN 0.058 nan 8.190 nan 0.000 0.433 50 G N 0.587 109.190 108.800 -0.328 0.000 2.459 50 G HA2 -0.326 3.635 3.960 0.001 0.000 0.217 50 G HA3 -0.326 3.635 3.960 0.001 0.000 0.217 50 G C 1.364 176.151 174.900 -0.189 0.000 1.183 50 G CA 1.282 46.209 45.100 -0.289 0.000 0.776 50 G HN 0.554 nan 8.290 nan 0.000 0.552 51 Q N -0.329 119.388 119.800 -0.138 0.000 2.167 51 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 51 Q C 2.614 178.556 176.000 -0.097 0.000 0.970 51 Q CA 0.785 56.533 55.803 -0.091 0.000 0.855 51 Q CB -0.158 28.551 28.738 -0.049 0.000 0.911 51 Q HN 0.610 nan 8.270 nan 0.000 0.438 52 I N 0.834 121.330 120.570 -0.123 0.000 2.142 52 I HA -0.335 3.835 4.170 0.001 0.000 0.240 52 I C 2.514 178.525 176.117 -0.177 0.000 1.078 52 I CA 1.662 62.876 61.300 -0.144 0.000 1.343 52 I CB -0.355 37.548 38.000 -0.161 0.000 1.046 52 I HN 0.241 nan 8.210 nan 0.000 0.405 53 R N 0.524 120.914 120.500 -0.183 0.000 2.148 53 R HA -0.134 4.207 4.340 0.001 0.000 0.227 53 R C 1.204 177.434 176.300 -0.118 0.000 1.103 53 R CA 1.537 57.545 56.100 -0.153 0.000 0.983 53 R CB -0.672 29.545 30.300 -0.139 0.000 0.874 53 R HN 0.285 nan 8.270 nan 0.000 0.451 54 D N 0.644 120.975 120.400 -0.115 0.000 2.312 54 D HA -0.048 4.593 4.640 0.001 0.000 0.211 54 D C 0.691 176.942 176.300 -0.082 0.000 0.964 54 D CA 0.710 54.658 54.000 -0.086 0.000 0.877 54 D CB -0.037 40.716 40.800 -0.079 0.000 0.924 54 D HN 0.315 nan 8.370 nan 0.000 0.515 55 N N -0.220 118.421 118.700 -0.099 0.000 2.184 55 N HA 0.126 4.867 4.740 0.001 0.000 0.206 55 N C 1.720 177.156 175.510 -0.123 0.000 1.151 55 N CA -0.071 52.921 53.050 -0.096 0.000 0.878 55 N CB 0.892 39.331 38.487 -0.081 0.000 1.014 55 N HN 0.194 nan 8.380 nan 0.000 0.512 56 L N 0.088 121.221 121.223 -0.151 0.000 2.093 56 L HA -0.030 4.311 4.340 0.001 0.000 0.208 56 L C 1.662 178.453 176.870 -0.131 0.000 1.085 56 L CA 1.365 56.093 54.840 -0.187 0.000 0.755 56 L CB -0.461 41.474 42.059 -0.207 0.000 0.904 56 L HN 0.253 nan 8.230 nan 0.000 0.435 57 G N 0.663 109.409 108.800 -0.091 0.000 2.184 57 G HA2 -0.304 3.657 3.960 0.001 0.000 0.264 57 G HA3 -0.304 3.657 3.960 0.001 0.000 0.264 57 G C 0.281 175.150 174.900 -0.051 0.000 0.975 57 G CA 0.559 45.617 45.100 -0.069 0.000 0.642 57 G HN 0.491 nan 8.290 nan 0.000 0.536 58 I N -3.489 117.058 120.570 -0.039 0.000 2.934 58 I HA 0.818 4.989 4.170 0.001 0.000 0.306 58 I C -0.061 176.077 176.117 0.035 0.000 1.110 58 I CA -1.858 59.442 61.300 -0.001 0.000 1.019 58 I CB 1.570 39.568 38.000 -0.003 0.000 1.227 58 I HN -0.075 nan 8.210 nan 0.000 0.434 59 R N 2.752 123.275 120.500 0.039 0.000 2.265 59 R HA 0.663 5.003 4.340 0.001 0.000 0.314 59 R C -0.803 175.533 176.300 0.060 0.000 1.053 59 R CA -0.238 55.879 56.100 0.028 0.000 0.931 59 R CB 1.359 31.654 30.300 -0.007 0.000 1.024 59 R HN 0.758 nan 8.270 nan 0.000 0.457 60 S N 1.288 117.031 115.700 0.071 0.000 2.579 60 S HA 0.349 4.819 4.470 0.001 0.000 0.272 60 S C -1.266 173.371 174.600 0.061 0.000 1.141 60 S CA -0.790 57.481 58.200 0.118 0.000 0.843 60 S CB 0.901 64.286 63.200 0.308 0.000 1.122 60 S HN 0.363 nan 8.310 nan 0.000 0.468 64 T N -0.074 114.527 114.554 0.077 0.000 2.910 64 T HA 0.583 4.933 4.350 0.001 0.000 0.287 64 T C 0.449 175.177 174.700 0.046 0.000 1.050 64 T CA -0.564 61.573 62.100 0.062 0.000 1.011 64 T CB 1.832 70.735 68.868 0.059 0.000 1.195 64 T HN 0.534 nan 8.240 nan 0.000 0.540 65 S N 1.915 117.643 115.700 0.047 0.000 3.549 65 S HA -0.191 4.280 4.470 0.001 0.000 0.366 65 S C 0.454 175.101 174.600 0.079 0.000 1.012 65 S CA 0.697 58.951 58.200 0.090 0.000 1.141 65 S CB -2.057 61.216 63.200 0.121 0.000 0.910 65 S HN 0.935 nan 8.310 nan 0.000 0.471 66 N N -1.042 117.699 118.700 0.068 0.000 2.735 66 N HA -0.251 4.489 4.740 0.001 0.000 0.248 66 N C 0.814 176.391 175.510 0.113 0.000 1.083 66 N CA 1.733 54.831 53.050 0.080 0.000 0.703 66 N CB -1.640 36.885 38.487 0.063 0.000 1.005 66 N HN 1.523 nan 8.380 nan 0.000 0.550 67 G N -2.068 106.808 108.800 0.128 0.000 2.176 67 G HA2 -0.222 3.739 3.960 0.001 0.000 0.232 67 G HA3 -0.222 3.739 3.960 0.001 0.000 0.232 67 G C 0.927 175.982 174.900 0.258 0.000 0.986 67 G CA 0.773 45.988 45.100 0.192 0.000 0.643 67 G HN 0.937 nan 8.290 nan 0.000 0.522 68 A N -0.665 122.263 122.820 0.180 0.000 2.067 68 A HA 0.443 4.764 4.320 0.001 0.000 0.217 68 A C 1.431 179.103 177.584 0.147 0.000 1.156 68 A CA 1.227 53.379 52.037 0.191 0.000 0.683 68 A CB 0.053 19.136 19.000 0.138 0.000 0.808 68 A HN 0.319 nan 8.150 nan 0.000 0.455 69 R N -1.278 119.237 120.500 0.024 0.000 2.744 69 R HA 0.643 4.983 4.340 0.001 0.000 0.279 69 R C -1.824 174.223 176.300 -0.421 0.000 0.977 69 R CA -0.462 55.517 56.100 -0.202 0.000 0.906 69 R CB 1.863 32.103 30.300 -0.100 0.000 1.197 69 R HN -0.032 nan 8.270 nan 0.000 0.463 70 V N 2.760 122.162 119.914 -0.852 0.000 2.638 70 V HA 0.380 4.501 4.120 0.001 0.000 0.306 70 V C -1.108 174.633 176.094 -0.588 0.000 1.052 70 V CA -0.793 61.089 62.300 -0.696 0.000 0.885 70 V CB 2.079 33.275 31.823 -1.045 0.000 0.999 70 V HN 0.709 nan 8.190 nan 0.000 0.424 71 H N 1.812 120.701 119.070 -0.302 0.000 2.572 71 H HA 0.570 5.126 4.556 0.001 0.000 0.359 71 H C -0.498 174.799 175.328 -0.051 0.000 1.134 71 H CA -0.787 55.084 56.048 -0.295 0.000 1.187 71 H CB 1.485 30.827 29.762 -0.700 0.000 1.597 71 H HN 0.831 nan 8.280 nan 0.000 0.524 72 D N -0.092 120.327 120.400 0.033 0.000 2.447 72 D HA 0.006 4.647 4.640 0.001 0.000 0.265 72 D C 1.091 177.334 176.300 -0.095 0.000 1.250 72 D CA -0.318 53.596 54.000 -0.143 0.000 1.046 72 D CB 0.349 41.049 40.800 -0.167 0.000 1.095 72 D HN 0.459 nan 8.370 nan 0.000 0.555 73 S N -1.450 114.134 115.700 -0.193 0.000 2.500 73 S HA -0.144 4.327 4.470 0.001 0.000 0.239 73 S C 0.715 175.310 174.600 -0.009 0.000 0.989 73 S CA 0.636 58.795 58.200 -0.068 0.000 0.951 73 S CB -0.297 62.846 63.200 -0.094 0.000 0.759 73 S HN 0.471 nan 8.310 nan 0.000 0.523 74 D N 0.954 121.347 120.400 -0.012 0.000 2.349 74 D HA 0.257 4.898 4.640 0.001 0.000 0.214 74 D C 1.433 177.769 176.300 0.061 0.000 1.063 74 D CA 0.726 54.736 54.000 0.016 0.000 0.847 74 D CB 0.308 41.107 40.800 -0.001 0.000 0.933 74 D HN 0.591 nan 8.370 nan 0.000 0.513 75 G N 1.129 109.993 108.800 0.106 0.000 2.157 75 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 75 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 75 G C 0.262 175.248 174.900 0.143 0.000 0.979 75 G CA -0.320 44.886 45.100 0.177 0.000 0.650 75 G HN 0.197 nan 8.290 nan 0.000 0.529 76 Q N 0.446 120.281 119.800 0.057 0.000 2.296 76 Q HA 0.242 4.583 4.340 0.001 0.000 0.262 76 Q C 0.441 176.343 176.000 -0.164 0.000 0.981 76 Q CA -0.056 55.740 55.803 -0.012 0.000 0.905 76 Q CB 1.156 29.881 28.738 -0.022 0.000 1.186 76 Q HN 0.657 nan 8.270 nan 0.000 0.399 77 Q N 3.610 123.214 119.800 -0.327 0.000 2.307 77 Q HA 0.024 4.365 4.340 0.001 0.000 0.261 77 Q C 0.583 176.336 176.000 -0.412 0.000 1.051 77 Q CA -0.275 55.075 55.803 -0.754 0.000 0.911 77 Q CB 0.502 28.866 28.738 -0.622 0.000 1.227 77 Q HN 0.559 nan 8.270 nan 0.000 0.418 78 I N 4.817 125.133 120.570 -0.423 0.000 2.233 78 I HA -0.064 4.106 4.170 0.001 0.000 0.243 78 I C 0.798 176.842 176.117 -0.121 0.000 1.093 78 I CA 1.222 62.394 61.300 -0.214 0.000 1.380 78 I CB -0.924 36.980 38.000 -0.161 0.000 1.067 78 I HN 0.545 nan 8.210 nan 0.000 0.413 79 F N -0.722 119.066 119.950 -0.271 0.000 2.645 79 F HA 0.805 5.333 4.527 0.001 0.000 0.310 79 F C -0.936 174.640 175.800 -0.373 0.000 1.102 79 F CA -2.011 55.801 58.000 -0.313 0.000 0.952 79 F CB 1.317 40.069 39.000 -0.413 0.000 1.326 79 F HN -0.179 nan 8.300 nan 0.000 0.456 80 A N 1.108 123.960 122.820 0.054 0.000 2.457 80 A HA 0.567 4.888 4.320 0.001 0.000 0.283 80 A C -1.903 175.764 177.584 0.139 0.000 1.166 80 A CA -0.462 51.602 52.037 0.045 0.000 0.740 80 A CB -0.165 18.850 19.000 0.026 0.000 1.181 80 A HN 0.957 nan 8.150 nan 0.000 0.446 81 H N 2.819 121.996 119.070 0.179 0.000 2.724 81 H HA 0.271 4.828 4.556 0.001 0.000 0.278 81 H C -0.202 175.149 175.328 0.037 0.000 1.159 81 H CA -0.782 55.294 56.048 0.047 0.000 1.254 81 H CB 0.746 30.485 29.762 -0.040 0.000 1.412 81 H HN 0.610 nan 8.280 nan 0.000 0.488 82 N N 2.324 121.106 118.700 0.137 0.000 2.476 82 N HA 0.222 4.963 4.740 0.001 0.000 0.276 82 N C 0.007 175.525 175.510 0.014 0.000 1.204 82 N CA -0.700 52.396 53.050 0.076 0.000 0.974 82 N CB 1.588 40.115 38.487 0.068 0.000 1.204 82 N HN 0.350 nan 8.380 nan 0.000 0.543 83 L N 0.924 122.135 121.223 -0.019 0.000 2.461 83 L HA 0.039 4.379 4.340 0.001 0.000 0.272 83 L C 0.288 177.089 176.870 -0.115 0.000 1.197 83 L CA -0.170 54.612 54.840 -0.096 0.000 0.836 83 L CB 0.246 42.220 42.059 -0.142 0.000 1.105 83 L HN 0.308 nan 8.230 nan 0.000 0.477 84 D N 1.678 121.988 120.400 -0.149 0.000 2.488 84 D HA -0.026 4.614 4.640 0.001 0.000 0.238 84 D C 1.027 177.230 176.300 -0.161 0.000 1.138 84 D CA 0.164 54.084 54.000 -0.132 0.000 0.873 84 D CB 0.716 41.441 40.800 -0.126 0.000 1.183 84 D HN 0.363 nan 8.370 nan 0.000 0.458 85 R N 1.896 122.326 120.500 -0.117 0.000 2.096 85 R HA -0.194 4.147 4.340 0.001 0.000 0.240 85 R C 1.388 177.588 176.300 -0.165 0.000 1.139 85 R CA 1.870 57.893 56.100 -0.129 0.000 0.952 85 R CB 0.015 30.270 30.300 -0.074 0.000 0.854 85 R HN 0.602 nan 8.270 nan 0.000 0.436 86 D N 0.039 120.371 120.400 -0.114 0.000 2.144 86 D HA -0.189 4.452 4.640 0.001 0.000 0.199 86 D C 1.968 178.203 176.300 -0.108 0.000 0.984 86 D CA 1.264 55.219 54.000 -0.074 0.000 0.834 86 D CB -0.421 40.376 40.800 -0.005 0.000 0.955 86 D HN 0.413 nan 8.370 nan 0.000 0.465 87 I N 1.286 121.714 120.570 -0.236 0.000 2.233 87 I HA -0.166 4.005 4.170 0.001 0.000 0.243 87 I C 2.880 178.689 176.117 -0.512 0.000 1.093 87 I CA 1.049 62.042 61.300 -0.511 0.000 1.380 87 I CB -0.399 37.105 38.000 -0.827 0.000 1.067 87 I HN 0.004 nan 8.210 nan 0.000 0.413 88 A N 1.038 123.564 122.820 -0.489 0.000 1.908 88 A HA -0.217 4.103 4.320 0.001 0.000 0.218 88 A C 2.564 179.461 177.584 -1.144 0.000 1.181 88 A CA 2.091 53.712 52.037 -0.693 0.000 0.627 88 A CB -0.938 17.719 19.000 -0.573 0.000 0.818 88 A HN 0.440 nan 8.150 nan 0.000 0.445 89 A N -0.018 122.347 122.820 -0.759 0.000 1.908 89 A HA -0.221 4.100 4.320 0.001 0.000 0.218 89 A C 1.794 179.247 177.584 -0.219 0.000 1.181 89 A CA 1.964 53.686 52.037 -0.526 0.000 0.627 89 A CB -0.597 18.282 19.000 -0.202 0.000 0.818 89 A HN 0.507 nan 8.150 nan 0.000 0.445 90 D N -0.083 120.274 120.400 -0.072 0.000 2.123 90 D HA -0.069 4.571 4.640 0.001 0.000 0.200 90 D C 1.977 178.409 176.300 0.220 0.000 0.976 90 D CA 0.875 54.968 54.000 0.156 0.000 0.831 90 D CB -0.356 40.675 40.800 0.384 0.000 0.974 90 D HN 0.442 nan 8.370 nan 0.000 0.469 91 L N 0.261 121.551 121.223 0.113 0.000 2.079 91 L HA -0.183 4.158 4.340 0.001 0.000 0.210 91 L C 2.385 179.493 176.870 0.397 0.000 1.081 91 L CA 0.695 55.691 54.840 0.260 0.000 0.752 91 L CB -0.372 41.722 42.059 0.058 0.000 0.896 91 L HN -0.038 nan 8.230 nan 0.000 0.433 92 F N 0.368 120.403 119.950 0.142 0.000 2.192 92 F HA -0.205 4.323 4.527 0.001 0.000 0.301 92 F C 2.277 178.245 175.800 0.279 0.000 1.079 92 F CA 1.088 59.188 58.000 0.167 0.000 1.303 92 F CB -0.436 38.591 39.000 0.046 0.000 1.024 92 F HN 0.210 nan 8.300 nan 0.000 0.494 93 E N -1.092 119.349 120.200 0.401 0.000 2.601 93 E HA 0.129 4.479 4.350 0.001 0.000 0.219 93 E C 2.131 178.860 176.600 0.214 0.000 0.964 93 E CA -0.058 56.509 56.400 0.278 0.000 1.050 93 E CB -0.392 29.439 29.700 0.218 0.000 1.068 93 E HN 0.355 nan 8.360 nan 0.000 0.496 94 I N 1.623 122.342 120.570 0.249 0.000 2.194 94 I HA -0.219 3.951 4.170 0.001 0.000 0.246 94 I C 1.208 177.378 176.117 0.088 0.000 1.093 94 I CA 1.452 62.850 61.300 0.163 0.000 1.355 94 I CB 0.429 38.544 38.000 0.191 0.000 1.046 94 I HN -0.059 nan 8.210 nan 0.000 0.413 95 V N -1.831 118.155 119.914 0.121 0.000 2.804 95 V HA 0.333 4.454 4.120 0.001 0.000 0.360 95 V C 1.360 177.517 176.094 0.105 0.000 1.282 95 V CA -0.478 61.867 62.300 0.075 0.000 1.274 95 V CB 0.157 31.986 31.823 0.010 0.000 1.415 95 V HN 0.249 nan 8.190 nan 0.000 0.610 96 R N 2.095 122.654 120.500 0.098 0.000 2.080 96 R HA -0.058 4.282 4.340 0.001 0.000 0.236 96 R C 1.651 177.971 176.300 0.034 0.000 1.137 96 R CA 2.468 58.605 56.100 0.062 0.000 0.943 96 R CB -0.178 30.156 30.300 0.057 0.000 0.846 96 R HN 0.654 nan 8.270 nan 0.000 0.431 97 N N 0.793 119.514 118.700 0.036 0.000 2.370 97 N HA -0.063 4.677 4.740 0.001 0.000 0.198 97 N C -0.699 174.829 175.510 0.031 0.000 1.156 97 N CA 0.245 53.310 53.050 0.024 0.000 0.839 97 N CB 0.138 38.637 38.487 0.021 0.000 0.989 97 N HN 0.329 nan 8.380 nan 0.000 0.468 98 D N 2.330 122.759 120.400 0.049 0.000 2.365 98 D HA 0.092 4.732 4.640 0.001 0.000 0.237 98 D C -1.478 174.850 176.300 0.047 0.000 1.190 98 D CA -1.659 52.381 54.000 0.067 0.000 0.867 98 D CB 1.906 42.776 40.800 0.117 0.000 1.050 98 D HN 0.061 nan 8.370 nan 0.000 0.491 99 P HA -0.057 nan 4.420 nan 0.000 0.226 99 P C 0.772 178.067 177.300 -0.008 0.000 1.153 99 P CA 0.583 63.683 63.100 0.000 0.000 0.777 99 P CB 0.508 32.201 31.700 -0.011 0.000 0.794 100 K N -0.639 119.742 120.400 -0.032 0.000 2.305 100 K HA 0.135 4.455 4.320 0.001 0.000 0.199 100 K C 0.995 177.622 176.600 0.044 0.000 1.047 100 K CA 0.447 56.696 56.287 -0.064 0.000 0.976 100 K CB 0.079 32.391 32.500 -0.312 0.000 0.765 100 K HN 0.235 nan 8.250 nan 0.000 0.474 101 I N 1.311 121.943 120.570 0.103 0.000 2.441 101 I HA 0.169 4.340 4.170 0.001 0.000 0.295 101 I C -0.545 175.647 176.117 0.124 0.000 0.994 101 I CA -1.072 60.324 61.300 0.161 0.000 1.144 101 I CB 2.076 40.204 38.000 0.214 0.000 1.314 101 I HN -0.310 nan 8.210 nan 0.000 0.445 102 V N 4.466 124.450 119.914 0.117 0.000 2.435 102 V HA 0.305 4.425 4.120 0.001 0.000 0.290 102 V C 0.122 176.245 176.094 0.048 0.000 1.030 102 V CA -0.440 61.885 62.300 0.042 0.000 0.881 102 V CB 1.753 33.566 31.823 -0.017 0.000 0.983 102 V HN 0.730 nan 8.190 nan 0.000 0.445 103 T N 5.484 120.047 114.554 0.015 0.000 2.743 103 T HA 0.360 4.710 4.350 0.001 0.000 0.293 103 T C -0.092 174.492 174.700 -0.193 0.000 0.945 103 T CA -0.382 61.681 62.100 -0.060 0.000 1.030 103 T CB 0.054 69.009 68.868 0.145 0.000 0.912 103 T HN 0.642 nan 8.240 nan 0.000 0.483 104 N N 1.998 120.390 118.700 -0.513 0.000 2.370 104 N HA 0.619 5.360 4.740 0.001 0.000 0.303 104 N C -1.241 173.939 175.510 -0.550 0.000 1.103 104 N CA -0.567 52.106 53.050 -0.628 0.000 0.848 104 N CB 2.528 40.112 38.487 -1.504 0.000 1.235 104 N HN 0.242 nan 8.380 nan 0.000 0.496 105 V N 2.343 122.202 119.914 -0.091 0.000 2.638 105 V HA 0.299 4.420 4.120 0.001 0.000 0.306 105 V C -1.305 175.080 176.094 0.486 0.000 1.052 105 V CA -0.751 61.606 62.300 0.094 0.000 0.885 105 V CB 1.562 33.347 31.823 -0.062 0.000 0.999 105 V HN 0.521 nan 8.190 nan 0.000 0.424 106 Y N 3.874 124.416 120.300 0.403 0.000 2.434 106 Y HA 0.515 5.066 4.550 0.001 0.000 0.341 106 Y C 0.528 176.647 175.900 0.364 0.000 0.965 106 Y CA -0.993 57.385 58.100 0.463 0.000 1.205 106 Y CB 0.941 39.687 38.460 0.477 0.000 1.121 106 Y HN 0.506 nan 8.280 nan 0.000 0.507 107 R N 4.031 124.852 120.500 0.535 0.000 2.275 107 R HA 0.234 4.575 4.340 0.001 0.000 0.326 107 R C 0.052 176.566 176.300 0.358 0.000 0.973 107 R CA -0.007 56.316 56.100 0.371 0.000 0.854 107 R CB 0.291 30.756 30.300 0.275 0.000 1.156 107 R HN 0.782 nan 8.270 nan 0.000 0.487 108 E N 1.802 122.181 120.200 0.298 0.000 3.289 108 E HA -0.303 4.048 4.350 0.001 0.000 0.386 108 E C -0.194 176.657 176.600 0.419 0.000 1.526 108 E CA 1.750 58.313 56.400 0.271 0.000 1.519 108 E CB -0.611 29.211 29.700 0.204 0.000 1.657 108 E HN 0.711 nan 8.360 nan 0.000 0.479 109 D N 2.652 123.263 120.400 0.353 0.000 2.325 109 D HA 0.139 4.780 4.640 0.001 0.000 0.225 109 D C -0.029 176.421 176.300 0.251 0.000 1.096 109 D CA 0.421 54.645 54.000 0.374 0.000 0.844 109 D CB 0.079 41.035 40.800 0.260 0.000 0.925 109 D HN 0.162 nan 8.370 nan 0.000 0.513 110 E N -0.225 120.131 120.200 0.261 0.000 2.221 110 E HA 0.331 4.682 4.350 0.001 0.000 0.268 110 E C -0.933 175.792 176.600 0.208 0.000 0.933 110 E CA -0.980 55.476 56.400 0.093 0.000 0.809 110 E CB 2.056 31.800 29.700 0.073 0.000 1.190 110 E HN -0.017 nan 8.360 nan 0.000 0.406 111 W N 3.517 124.627 121.300 -0.316 0.000 2.471 111 W HA 0.380 5.041 4.660 0.001 0.000 0.318 111 W C -1.760 174.622 176.519 -0.229 0.000 1.034 111 W CA -0.886 56.426 57.345 -0.055 0.000 1.224 111 W CB 0.111 29.439 29.460 -0.219 0.000 1.335 111 W HN 0.496 nan 8.180 nan 0.000 0.452 115 R N -0.475 119.809 120.500 -0.361 0.000 2.690 115 R HA 0.375 4.716 4.340 0.001 0.000 0.269 115 R C -1.360 174.754 176.300 -0.310 0.000 1.037 115 R CA -0.670 55.248 56.100 -0.304 0.000 0.877 115 R CB 0.636 30.835 30.300 -0.169 0.000 1.255 115 R HN -0.045 nan 8.270 nan 0.000 0.467 116 H N 1.910 120.896 119.070 -0.140 0.000 3.064 116 H HA 0.064 4.620 4.556 0.001 0.000 0.329 116 H C 0.202 175.454 175.328 -0.126 0.000 1.020 116 H CA 0.525 56.491 56.048 -0.137 0.000 1.402 116 H CB 0.577 30.320 29.762 -0.033 0.000 1.379 116 H HN 0.221 nan 8.280 nan 0.000 0.594 117 R N 2.889 123.375 120.500 -0.025 0.000 2.679 117 R HA 0.155 4.495 4.340 0.001 0.000 0.269 117 R C -1.449 174.872 176.300 0.034 0.000 1.076 117 R CA -1.199 54.897 56.100 -0.006 0.000 1.160 117 R CB -0.067 30.232 30.300 -0.002 0.000 1.054 117 R HN 0.544 nan 8.270 nan 0.000 0.507 128 V N 0.573 120.520 119.914 0.054 0.000 2.376 128 V HA 0.633 4.753 4.120 0.001 0.000 0.287 128 V C -1.384 174.818 176.094 0.181 0.000 1.015 128 V CA 0.006 62.361 62.300 0.091 0.000 0.834 128 V CB 0.913 32.764 31.823 0.047 0.000 1.001 128 V HN 0.902 nan 8.190 nan 0.000 0.428 129 F N 5.695 125.661 119.950 0.026 0.000 2.771 129 F HA 0.585 5.112 4.527 0.001 0.000 0.365 129 F C -0.071 175.858 175.800 0.216 0.000 1.169 129 F CA -0.547 57.485 58.000 0.052 0.000 1.093 129 F CB 1.033 40.021 39.000 -0.020 0.000 1.363 129 F HN 0.431 nan 8.300 nan 0.000 0.496 130 N N 3.437 122.066 118.700 -0.119 0.000 2.485 130 N HA 0.344 5.084 4.740 0.001 0.000 0.280 130 N C -1.077 174.226 175.510 -0.346 0.000 1.205 130 N CA -0.282 52.665 53.050 -0.172 0.000 0.959 130 N CB 1.359 39.690 38.487 -0.260 0.000 1.206 130 N HN 0.568 nan 8.380 nan 0.000 0.545 131 Y N -1.656 118.308 120.300 -0.561 0.000 2.567 131 Y HA 0.651 5.202 4.550 0.001 0.000 0.333 131 Y C -0.316 175.227 175.900 -0.595 0.000 1.106 131 Y CA -0.903 56.695 58.100 -0.837 0.000 1.157 131 Y CB 1.100 38.602 38.460 -1.597 0.000 1.277 131 Y HN 0.130 nan 8.280 nan 0.000 0.490 132 K N 2.058 122.201 120.400 -0.429 0.000 2.328 132 K HA 0.560 4.880 4.320 0.001 0.000 0.246 132 K C -1.242 175.336 176.600 -0.038 0.000 0.955 132 K CA -0.843 55.264 56.287 -0.299 0.000 0.817 132 K CB 2.323 34.562 32.500 -0.435 0.000 1.208 132 K HN 0.668 nan 8.250 nan 0.000 0.432 133 L N 2.449 123.679 121.223 0.012 0.000 2.399 133 L HA 0.434 4.775 4.340 0.001 0.000 0.266 133 L C -0.618 176.350 176.870 0.162 0.000 1.114 133 L CA -0.773 54.069 54.840 0.003 0.000 0.804 133 L CB 0.354 42.329 42.059 -0.140 0.000 1.146 133 L HN 0.626 nan 8.230 nan 0.000 0.451 134 Y N -0.802 119.484 120.300 -0.023 0.000 2.457 134 Y HA 0.581 5.131 4.550 0.001 0.000 0.343 134 Y C -0.771 175.086 175.900 -0.070 0.000 0.994 134 Y CA -1.134 56.936 58.100 -0.051 0.000 1.031 134 Y CB 1.175 39.549 38.460 -0.143 0.000 1.246 134 Y HN 0.378 nan 8.280 nan 0.000 0.449 135 E N 3.718 123.923 120.200 0.008 0.000 2.250 135 E HA 0.360 4.711 4.350 0.001 0.000 0.269 135 E C -2.677 173.965 176.600 0.071 0.000 1.018 135 E CA -2.403 53.976 56.400 -0.036 0.000 0.873 135 E CB 0.923 30.616 29.700 -0.012 0.000 1.134 135 E HN 0.517 nan 8.360 nan 0.000 0.403 136 P HA -0.004 nan 4.420 nan 0.000 0.260 136 P C 0.629 177.999 177.300 0.117 0.000 1.185 136 P CA 1.182 64.353 63.100 0.117 0.000 0.763 136 P CB 0.153 31.898 31.700 0.076 0.000 0.776 137 G N 1.768 110.660 108.800 0.153 0.000 2.199 137 G HA2 -0.341 3.619 3.960 0.001 0.000 0.254 137 G HA3 -0.341 3.619 3.960 0.001 0.000 0.254 137 G C 0.785 175.728 174.900 0.072 0.000 0.982 137 G CA 0.403 45.569 45.100 0.110 0.000 0.632 137 G HN 0.702 nan 8.290 nan 0.000 0.529 138 E N -0.878 119.364 120.200 0.069 0.000 2.437 138 E HA 0.677 5.028 4.350 0.001 0.000 0.189 138 E C 0.571 177.126 176.600 -0.074 0.000 1.054 138 E CA 0.767 57.180 56.400 0.021 0.000 0.874 138 E CB 0.335 30.060 29.700 0.041 0.000 1.011 138 E HN 1.126 nan 8.360 nan 0.000 0.474 139 L N 0.563 121.695 121.223 -0.153 0.000 2.356 139 L HA 0.477 4.817 4.340 0.001 0.000 0.277 139 L C -1.080 175.693 176.870 -0.162 0.000 0.996 139 L CA -1.088 53.498 54.840 -0.424 0.000 0.822 139 L CB 2.321 43.733 42.059 -1.079 0.000 1.256 139 L HN 0.055 nan 8.230 nan 0.000 0.413 140 D N 5.905 126.222 120.400 -0.139 0.000 2.390 140 D HA 0.267 4.907 4.640 0.001 0.000 0.249 140 D C -1.865 174.544 176.300 0.182 0.000 1.144 140 D CA -1.086 52.925 54.000 0.020 0.000 0.880 140 D CB 1.372 42.167 40.800 -0.009 0.000 1.182 140 D HN 0.389 nan 8.370 nan 0.000 0.451 141 P HA 0.057 nan 4.420 nan 0.000 0.257 141 P C -0.640 176.670 177.300 0.017 0.000 1.325 141 P CA 0.160 63.304 63.100 0.074 0.000 0.850 141 P CB 0.260 31.860 31.700 -0.167 0.000 1.324 142 Q N -0.434 119.399 119.800 0.054 0.000 2.235 142 Q HA 0.535 4.875 4.340 0.001 0.000 0.256 142 Q C 0.746 176.791 176.000 0.075 0.000 0.951 142 Q CA -0.336 55.492 55.803 0.041 0.000 0.890 142 Q CB 1.119 29.875 28.738 0.029 0.000 1.279 142 Q HN 0.140 nan 8.270 nan 0.000 0.444 143 G N 1.826 110.671 108.800 0.074 0.000 2.147 143 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 143 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 143 G C -0.108 174.875 174.900 0.139 0.000 1.005 143 G CA -0.455 44.705 45.100 0.101 0.000 0.713 143 G HN 0.450 nan 8.290 nan 0.000 0.515 144 I N 2.521 123.168 120.570 0.128 0.000 2.308 144 I HA 0.207 4.377 4.170 0.001 0.000 0.293 144 I C 1.811 178.017 176.117 0.148 0.000 1.078 144 I CA 0.515 61.916 61.300 0.169 0.000 1.292 144 I CB 0.261 38.354 38.000 0.155 0.000 1.423 144 I HN 0.281 nan 8.210 nan 0.000 0.493 145 S N 5.902 121.722 115.700 0.200 0.000 2.387 145 S HA -0.037 4.434 4.470 0.001 0.000 0.226 145 S C 0.626 175.324 174.600 0.163 0.000 1.026 145 S CA 0.405 58.711 58.200 0.175 0.000 0.972 145 S CB 0.033 63.346 63.200 0.187 0.000 0.814 145 S HN 0.770 nan 8.310 nan 0.000 0.477 146 K N -0.865 119.655 120.400 0.200 0.000 2.610 146 K HA 0.616 4.937 4.320 0.001 0.000 0.278 146 K C -2.080 174.602 176.600 0.136 0.000 0.964 146 K CA -1.036 55.331 56.287 0.135 0.000 0.859 146 K CB 1.558 34.120 32.500 0.104 0.000 1.434 146 K HN -0.070 nan 8.250 nan 0.000 0.410 147 V N 2.357 122.303 119.914 0.054 0.000 2.495 147 V HA 0.651 4.772 4.120 0.001 0.000 0.298 147 V C -1.088 174.911 176.094 -0.158 0.000 1.031 147 V CA -0.616 61.631 62.300 -0.088 0.000 0.871 147 V CB 0.811 32.558 31.823 -0.128 0.000 0.988 147 V HN 0.710 nan 8.190 nan 0.000 0.432 148 F N 2.452 122.108 119.950 -0.490 0.000 2.556 148 F HA 0.830 5.358 4.527 0.001 0.000 0.314 148 F C -1.332 174.167 175.800 -0.501 0.000 1.106 148 F CA -1.783 55.962 58.000 -0.426 0.000 0.911 148 F CB 1.178 40.032 39.000 -0.244 0.000 1.190 148 F HN 0.246 nan 8.300 nan 0.000 0.448 149 F N 1.534 121.558 119.950 0.124 0.000 2.388 149 F HA 0.542 5.070 4.527 0.001 0.000 0.358 149 F C 0.426 176.304 175.800 0.131 0.000 1.122 149 F CA -0.854 57.188 58.000 0.070 0.000 1.056 149 F CB 1.815 40.845 39.000 0.050 0.000 1.155 149 F HN 0.684 nan 8.300 nan 0.000 0.461 150 T N -0.018 114.683 114.554 0.246 0.000 2.795 150 T HA 0.601 4.952 4.350 0.001 0.000 0.282 150 T C -0.762 174.069 174.700 0.217 0.000 0.980 150 T CA -0.768 61.478 62.100 0.243 0.000 1.012 150 T CB 1.375 70.378 68.868 0.224 0.000 0.936 150 T HN 0.801 nan 8.240 nan 0.000 0.457 151 C N 2.284 121.719 119.300 0.225 0.000 2.871 151 C HA 0.716 5.177 4.460 0.001 0.000 0.378 151 C C 1.225 176.328 174.990 0.189 0.000 1.052 151 C CA 0.422 59.558 59.018 0.197 0.000 1.250 151 C CB 0.355 28.238 27.740 0.238 0.000 1.689 151 C HN 1.178 nan 8.230 nan 0.000 0.506 152 E N 2.023 122.306 120.200 0.138 0.000 2.204 152 E HA -0.111 4.240 4.350 0.001 0.000 0.195 152 E C 0.552 177.236 176.600 0.140 0.000 0.990 152 E CA 1.809 58.285 56.400 0.126 0.000 0.821 152 E CB -0.057 29.696 29.700 0.087 0.000 0.750 152 E HN 0.809 nan 8.360 nan 0.000 0.477 153 D N -1.126 119.357 120.400 0.138 0.000 2.393 153 D HA 0.154 4.794 4.640 0.001 0.000 0.232 153 D C 0.701 177.129 176.300 0.213 0.000 1.192 153 D CA -0.365 53.725 54.000 0.149 0.000 0.882 153 D CB 0.380 41.239 40.800 0.098 0.000 1.038 153 D HN 0.413 nan 8.370 nan 0.000 0.499 154 H N 3.341 122.487 119.070 0.127 0.000 2.352 154 H HA -0.140 4.416 4.556 0.001 0.000 0.299 154 H C 1.078 176.483 175.328 0.129 0.000 1.097 154 H CA 2.178 58.299 56.048 0.121 0.000 1.311 154 H CB 0.495 30.266 29.762 0.015 0.000 1.377 154 H HN 0.354 nan 8.280 nan 0.000 0.504 155 E N -0.939 119.237 120.200 -0.040 0.000 2.209 155 E HA -0.170 4.180 4.350 0.001 0.000 0.196 155 E C 1.963 178.552 176.600 -0.018 0.000 0.993 155 E CA 1.311 57.664 56.400 -0.078 0.000 0.819 155 E CB -0.310 29.409 29.700 0.033 0.000 0.745 155 E HN 0.680 nan 8.360 nan 0.000 0.477 156 H N -0.506 118.550 119.070 -0.024 0.000 2.462 156 H HA 0.102 4.658 4.556 0.001 0.000 0.292 156 H C 1.537 176.865 175.328 0.000 0.000 1.049 156 H CA 0.970 57.017 56.048 -0.002 0.000 1.334 156 H CB 0.093 29.869 29.762 0.023 0.000 1.404 156 H HN 0.115 nan 8.280 nan 0.000 0.544 157 L N -0.451 120.789 121.223 0.028 0.000 2.270 157 L HA -0.055 4.285 4.340 0.001 0.000 0.210 157 L C 2.075 178.967 176.870 0.037 0.000 1.104 157 L CA 0.289 55.156 54.840 0.045 0.000 0.804 157 L CB -0.183 42.042 42.059 0.277 0.000 0.937 157 L HN 0.298 nan 8.230 nan 0.000 0.450 158 L N 0.251 121.486 121.223 0.019 0.000 2.013 158 L HA -0.190 4.150 4.340 0.001 0.000 0.212 158 L C -0.188 176.670 176.870 -0.020 0.000 1.073 158 L CA 1.670 56.534 54.840 0.039 0.000 0.753 158 L CB -1.774 40.245 42.059 -0.066 0.000 0.890 158 L HN 0.257 nan 8.230 nan 0.000 0.432 159 P HA -0.150 nan 4.420 nan 0.000 0.221 159 P C 1.664 178.886 177.300 -0.130 0.000 1.150 159 P CA 0.848 63.886 63.100 -0.105 0.000 0.800 159 P CB 0.084 31.704 31.700 -0.134 0.000 0.787 160 L N 0.386 121.503 121.223 -0.176 0.000 2.093 160 L HA -0.091 4.250 4.340 0.001 0.000 0.208 160 L C 2.257 179.030 176.870 -0.160 0.000 1.085 160 L CA 1.835 56.547 54.840 -0.213 0.000 0.755 160 L CB -1.184 40.691 42.059 -0.308 0.000 0.904 160 L HN -0.069 nan 8.230 nan 0.000 0.435 161 E N -1.262 118.869 120.200 -0.115 0.000 2.051 161 E HA -0.263 4.087 4.350 0.001 0.000 0.192 161 E C 2.084 178.672 176.600 -0.021 0.000 0.991 161 E CA 1.575 57.934 56.400 -0.067 0.000 0.799 161 E CB 0.010 29.706 29.700 -0.006 0.000 0.748 161 E HN 0.537 nan 8.360 nan 0.000 0.449 162 Q N -0.062 119.725 119.800 -0.022 0.000 2.084 162 Q HA 0.021 4.361 4.340 0.001 0.000 0.202 162 Q C 1.126 177.098 176.000 -0.047 0.000 0.978 162 Q CA 0.839 56.630 55.803 -0.021 0.000 0.844 162 Q CB -0.456 28.268 28.738 -0.023 0.000 0.898 162 Q HN 0.529 nan 8.270 nan 0.000 0.426 166 A N 1.112 123.913 122.820 -0.032 0.000 2.014 166 A HA 0.018 4.339 4.320 0.001 0.000 0.218 166 A C 2.092 179.602 177.584 -0.123 0.000 1.163 166 A CA 1.347 53.345 52.037 -0.065 0.000 0.652 166 A CB -0.172 18.781 19.000 -0.078 0.000 0.808 166 A HN 0.209 nan 8.150 nan 0.000 0.449 167 R N -1.753 118.612 120.500 -0.225 0.000 2.080 167 R HA -0.050 4.291 4.340 0.001 0.000 0.222 167 R C 1.344 177.387 176.300 -0.427 0.000 1.107 167 R CA 1.209 57.030 56.100 -0.465 0.000 0.980 167 R CB -0.093 29.682 30.300 -0.875 0.000 0.879 167 R HN 0.698 nan 8.270 nan 0.000 0.439 168 W N -0.038 121.250 121.300 -0.020 0.000 2.940 168 W HA 0.309 4.970 4.660 0.001 0.000 0.297 168 W C 1.117 177.625 176.519 -0.018 0.000 1.149 168 W CA 0.500 57.834 57.345 -0.019 0.000 1.564 168 W CB -0.066 29.384 29.460 -0.017 0.000 1.010 168 W HN 0.391 nan 8.180 nan 0.000 0.578 169 G N 2.519 111.422 108.800 0.172 0.000 2.651 169 G HA2 -0.428 3.532 3.960 0.001 0.000 0.315 169 G HA3 -0.428 3.532 3.960 0.001 0.000 0.315 169 G C 0.725 175.680 174.900 0.091 0.000 1.258 169 G CA 1.366 46.525 45.100 0.099 0.000 1.002 169 G HN 0.136 nan 8.290 nan 0.000 0.551 170 D N 0.841 121.275 120.400 0.057 0.000 2.265 170 D HA -0.041 4.600 4.640 0.001 0.000 0.208 170 D C 2.570 178.879 176.300 0.015 0.000 0.977 170 D CA 1.173 55.189 54.000 0.027 0.000 0.871 170 D CB -0.193 40.614 40.800 0.011 0.000 0.925 170 D HN 0.533 nan 8.370 nan 0.000 0.485 171 R N -0.023 120.503 120.500 0.045 0.000 2.280 171 R HA 0.033 4.374 4.340 0.001 0.000 0.207 171 R C 0.581 176.855 176.300 -0.044 0.000 1.043 171 R CA 0.312 56.415 56.100 0.005 0.000 1.006 171 R CB 0.185 30.511 30.300 0.043 0.000 0.885 171 R HN 0.167 nan 8.270 nan 0.000 0.467 172 V N -1.962 117.956 119.914 0.006 0.000 2.962 172 V HA 0.467 4.588 4.120 0.001 0.000 0.313 172 V C -1.144 174.957 176.094 0.012 0.000 1.099 172 V CA -1.468 60.819 62.300 -0.021 0.000 0.971 172 V CB 2.222 34.042 31.823 -0.005 0.000 1.028 172 V HN -0.091 nan 8.190 nan 0.000 0.430 173 N N 1.948 120.651 118.700 0.005 0.000 2.518 173 N HA 0.510 5.250 4.740 0.001 0.000 0.254 173 N C -1.167 174.371 175.510 0.046 0.000 0.979 173 N CA -0.354 52.713 53.050 0.029 0.000 0.930 173 N CB 1.531 40.031 38.487 0.021 0.000 1.152 173 N HN 0.708 nan 8.380 nan 0.000 0.505 174 V N 2.522 122.473 119.914 0.061 0.000 2.383 174 V HA 0.543 4.663 4.120 0.001 0.000 0.275 174 V C -0.098 176.023 176.094 0.045 0.000 1.036 174 V CA -0.351 61.981 62.300 0.054 0.000 0.889 174 V CB 0.807 32.667 31.823 0.061 0.000 0.985 174 V HN 0.705 nan 8.190 nan 0.000 0.459 175 S N 3.994 119.709 115.700 0.026 0.000 2.540 175 S HA 0.678 5.148 4.470 0.001 0.000 0.275 175 S C -0.814 173.802 174.600 0.026 0.000 1.123 175 S CA -0.501 57.736 58.200 0.062 0.000 0.907 175 S CB 1.453 64.707 63.200 0.089 0.000 1.081 175 S HN 0.421 nan 8.310 nan 0.000 0.476 176 F N 2.204 122.190 119.950 0.061 0.000 2.418 176 F HA 0.272 4.799 4.527 0.001 0.000 0.341 176 F C 1.809 177.604 175.800 -0.009 0.000 1.120 176 F CA 0.230 58.254 58.000 0.041 0.000 1.232 176 F CB 1.249 40.263 39.000 0.023 0.000 1.175 176 F HN 0.742 nan 8.300 nan 0.000 0.569 177 S N -0.171 115.641 115.700 0.187 0.000 2.583 177 S HA 0.113 4.583 4.470 0.001 0.000 0.203 177 S C 0.815 175.446 174.600 0.053 0.000 0.952 177 S CA 0.425 58.680 58.200 0.092 0.000 0.887 177 S CB -0.457 62.771 63.200 0.047 0.000 0.857 177 S HN 0.643 nan 8.310 nan 0.000 0.611 178 T N -0.283 114.337 114.554 0.110 0.000 2.849 178 T HA 0.544 4.895 4.350 0.001 0.000 0.276 178 T C 1.218 175.964 174.700 0.078 0.000 0.971 178 T CA -0.765 61.400 62.100 0.108 0.000 0.949 178 T CB 0.308 69.275 68.868 0.165 0.000 1.093 178 T HN 0.204 nan 8.240 nan 0.000 0.545 179 L N 0.582 121.813 121.223 0.014 0.000 2.275 179 L HA 0.012 4.353 4.340 0.001 0.000 0.215 179 L C 2.586 179.656 176.870 0.334 0.000 1.119 179 L CA 1.475 56.258 54.840 -0.095 0.000 0.790 179 L CB -0.729 41.150 42.059 -0.300 0.000 0.919 179 L HN 0.976 nan 8.230 nan 0.000 0.443 180 T N -5.288 109.446 114.554 0.299 0.000 3.105 180 T HA 0.091 4.442 4.350 0.001 0.000 0.253 180 T C 0.285 175.186 174.700 0.335 0.000 1.047 180 T CA -0.372 61.919 62.100 0.318 0.000 0.944 180 T CB -0.253 68.749 68.868 0.223 0.000 1.016 180 T HN 0.199 nan 8.240 nan 0.000 0.544 181 C N 2.031 121.553 119.300 0.369 0.000 2.407 181 C HA 0.741 5.201 4.460 0.001 0.000 0.328 181 C C -0.787 174.339 174.990 0.227 0.000 1.137 181 C CA -1.295 57.900 59.018 0.295 0.000 1.390 181 C CB -0.410 27.459 27.740 0.215 0.000 1.989 181 C HN 0.628 nan 8.230 nan 0.000 0.432 182 L N 6.630 127.922 121.223 0.114 0.000 2.265 182 L HA 0.578 4.918 4.340 0.001 0.000 0.289 182 L C -0.047 176.874 176.870 0.085 0.000 1.033 182 L CA 0.703 55.431 54.840 -0.186 0.000 0.814 182 L CB 0.775 42.616 42.059 -0.363 0.000 1.203 182 L HN 0.683 nan 8.230 nan 0.000 0.423 183 E N 3.991 124.204 120.200 0.021 0.000 2.202 183 E HA 0.659 5.010 4.350 0.001 0.000 0.272 183 E C -1.013 175.634 176.600 0.079 0.000 0.951 183 E CA -0.877 55.568 56.400 0.076 0.000 0.813 183 E CB 2.505 32.213 29.700 0.013 0.000 1.151 183 E HN 0.403 nan 8.360 nan 0.000 0.398 187 G N -0.238 108.507 108.800 -0.092 0.000 2.340 187 G HA2 0.530 4.490 3.960 0.001 0.000 0.245 187 G HA3 0.530 4.490 3.960 0.001 0.000 0.245 187 G C 1.336 176.137 174.900 -0.164 0.000 1.294 187 G CA 1.098 46.139 45.100 -0.098 0.000 0.896 187 G HN 2.593 nan 8.290 nan 0.000 0.522 188 G N 0.155 108.804 108.800 -0.251 0.000 2.176 188 G HA2 -0.182 3.778 3.960 0.001 0.000 0.253 188 G HA3 -0.182 3.778 3.960 0.001 0.000 0.253 188 G C 0.172 174.785 174.900 -0.478 0.000 0.979 188 G CA 0.255 45.077 45.100 -0.464 0.000 0.641 188 G HN 1.308 nan 8.290 nan 0.000 0.530 189 V N 1.692 121.468 119.914 -0.230 0.000 2.370 189 V HA 0.820 4.940 4.120 0.001 0.000 0.283 189 V C 0.419 176.539 176.094 0.044 0.000 1.023 189 V CA 0.312 62.586 62.300 -0.043 0.000 0.857 189 V CB 1.342 33.186 31.823 0.036 0.000 0.985 189 V HN 1.342 nan 8.190 nan 0.000 0.443 190 S N 3.771 119.575 115.700 0.175 0.000 2.636 190 S HA 0.452 4.923 4.470 0.001 0.000 0.268 190 S C 0.245 174.967 174.600 0.204 0.000 1.159 190 S CA -0.942 57.386 58.200 0.214 0.000 0.815 190 S CB 1.681 65.067 63.200 0.309 0.000 1.130 190 S HN 0.455 nan 8.310 nan 0.000 0.471 191 K N 0.310 120.797 120.400 0.144 0.000 2.147 191 K HA -0.007 4.314 4.320 0.001 0.000 0.205 191 K C 2.086 178.736 176.600 0.084 0.000 1.049 191 K CA 1.562 57.916 56.287 0.111 0.000 0.936 191 K CB -0.768 31.783 32.500 0.084 0.000 0.722 191 K HN 0.720 nan 8.250 nan 0.000 0.446 192 G N 0.578 109.409 108.800 0.052 0.000 2.402 192 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 192 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 192 G C 0.996 175.840 174.900 -0.093 0.000 1.162 192 G CA 0.827 45.893 45.100 -0.057 0.000 0.777 192 G HN 0.328 nan 8.290 nan 0.000 0.539 193 H N 0.560 119.654 119.070 0.040 0.000 2.423 193 H HA 0.242 4.798 4.556 0.001 0.000 0.297 193 H C 2.775 178.147 175.328 0.073 0.000 1.075 193 H CA 1.140 57.210 56.048 0.037 0.000 1.342 193 H CB 0.026 29.802 29.762 0.024 0.000 1.395 193 H HN 0.410 nan 8.280 nan 0.000 0.530 194 A N 0.637 123.601 122.820 0.238 0.000 1.929 194 A HA -0.077 4.243 4.320 0.001 0.000 0.216 194 A C 2.181 179.858 177.584 0.155 0.000 1.176 194 A CA 1.067 53.274 52.037 0.283 0.000 0.628 194 A CB -0.576 18.602 19.000 0.296 0.000 0.816 194 A HN 0.338 nan 8.150 nan 0.000 0.444 195 L N 0.329 121.600 121.223 0.079 0.000 2.046 195 L HA -0.153 4.187 4.340 0.001 0.000 0.208 195 L C 2.219 179.094 176.870 0.008 0.000 1.077 195 L CA 2.720 57.572 54.840 0.020 0.000 0.747 195 L CB -0.685 41.370 42.059 -0.006 0.000 0.896 195 L HN 0.605 nan 8.230 nan 0.000 0.432 196 E N -0.585 119.620 120.200 0.008 0.000 2.085 196 E HA -0.261 4.089 4.350 0.001 0.000 0.194 196 E C 2.077 178.690 176.600 0.022 0.000 0.994 196 E CA 1.337 57.740 56.400 0.004 0.000 0.801 196 E CB -0.213 29.479 29.700 -0.014 0.000 0.743 196 E HN 0.624 nan 8.360 nan 0.000 0.453 197 A N 0.347 123.202 122.820 0.057 0.000 1.902 197 A HA -0.128 4.193 4.320 0.001 0.000 0.217 197 A C 2.407 179.997 177.584 0.009 0.000 1.181 197 A CA 1.464 53.544 52.037 0.072 0.000 0.623 197 A CB -0.617 18.492 19.000 0.181 0.000 0.818 197 A HN 0.234 nan 8.150 nan 0.000 0.443 198 V N -0.126 119.760 119.914 -0.046 0.000 2.358 198 V HA -0.225 3.895 4.120 0.001 0.000 0.246 198 V C 3.063 179.055 176.094 -0.170 0.000 1.047 198 V CA 1.833 63.979 62.300 -0.257 0.000 1.035 198 V CB -1.247 30.405 31.823 -0.285 0.000 0.658 198 V HN 0.612 nan 8.190 nan 0.000 0.452 199 A N -0.371 122.424 122.820 -0.043 0.000 1.908 199 A HA -0.190 4.131 4.320 0.001 0.000 0.218 199 A C 1.577 179.196 177.584 0.059 0.000 1.181 199 A CA 1.338 53.404 52.037 0.049 0.000 0.627 199 A CB -0.341 18.694 19.000 0.058 0.000 0.818 199 A HN 0.564 nan 8.150 nan 0.000 0.445 203 G N 0.141 108.839 108.800 -0.169 0.000 2.149 203 G HA2 -0.284 3.676 3.960 0.001 0.000 0.235 203 G HA3 -0.284 3.676 3.960 0.001 0.000 0.235 203 G C -0.393 174.196 174.900 -0.517 0.000 1.018 203 G CA 0.446 45.348 45.100 -0.331 0.000 0.728 203 G HN 0.239 nan 8.290 nan 0.000 0.508 204 Y N -0.609 119.691 120.300 0.001 0.000 2.773 204 Y HA 0.811 5.361 4.550 0.001 0.000 0.323 204 Y C 0.920 176.818 175.900 -0.005 0.000 1.183 204 Y CA -0.235 57.865 58.100 0.000 0.000 1.144 204 Y CB 1.284 39.746 38.460 0.004 0.000 1.340 204 Y HN 0.435 nan 8.280 nan 0.000 0.531 205 T N -2.803 111.868 114.554 0.195 0.000 2.883 205 T HA 0.410 4.760 4.350 0.001 0.000 0.284 205 T C 0.570 175.313 174.700 0.072 0.000 1.041 205 T CA -0.791 61.366 62.100 0.094 0.000 1.007 205 T CB 0.650 69.557 68.868 0.065 0.000 1.220 205 T HN 0.549 nan 8.240 nan 0.000 0.552 206 L N 0.558 121.799 121.223 0.031 0.000 2.131 206 L HA -0.078 4.263 4.340 0.001 0.000 0.210 206 L C 2.925 179.807 176.870 0.019 0.000 1.092 206 L CA 1.274 56.117 54.840 0.004 0.000 0.759 206 L CB -0.620 41.425 42.059 -0.024 0.000 0.903 206 L HN 0.740 nan 8.230 nan 0.000 0.435 207 S N -0.640 115.086 115.700 0.043 0.000 2.442 207 S HA -0.158 4.313 4.470 0.001 0.000 0.236 207 S C 1.212 175.887 174.600 0.126 0.000 1.007 207 S CA 1.067 59.311 58.200 0.073 0.000 0.965 207 S CB -0.233 63.001 63.200 0.056 0.000 0.773 207 S HN 0.464 nan 8.310 nan 0.000 0.504 208 D N 0.341 120.798 120.400 0.095 0.000 2.340 208 D HA 0.127 4.768 4.640 0.001 0.000 0.220 208 D C -0.066 176.277 176.300 0.073 0.000 1.039 208 D CA 0.198 54.239 54.000 0.068 0.000 0.866 208 D CB 0.041 40.834 40.800 -0.013 0.000 0.913 208 D HN 0.329 nan 8.370 nan 0.000 0.523 209 C N 1.278 120.610 119.300 0.053 0.000 2.341 209 C HA 0.576 5.037 4.460 0.001 0.000 0.338 209 C C 0.473 175.354 174.990 -0.181 0.000 1.257 209 C CA -1.197 57.792 59.018 -0.048 0.000 1.883 209 C CB 0.985 28.681 27.740 -0.073 0.000 2.334 209 C HN 0.221 nan 8.230 nan 0.000 0.524 210 I N 2.986 123.392 120.570 -0.273 0.000 2.378 210 I HA 0.681 4.851 4.170 0.001 0.000 0.291 210 I C -0.044 175.862 176.117 -0.352 0.000 0.992 210 I CA 0.076 61.079 61.300 -0.494 0.000 1.154 210 I CB 0.946 38.611 38.000 -0.558 0.000 1.315 210 I HN 0.820 nan 8.210 nan 0.000 0.448 211 A N 6.824 129.351 122.820 -0.489 0.000 2.380 211 A HA 0.838 5.159 4.320 0.001 0.000 0.315 211 A C -1.618 175.620 177.584 -0.577 0.000 1.101 211 A CA -0.402 51.434 52.037 -0.334 0.000 0.771 211 A CB 0.977 19.857 19.000 -0.200 0.000 1.287 211 A HN 0.631 nan 8.150 nan 0.000 0.436 212 F N 0.324 120.234 119.950 -0.068 0.000 2.556 212 F HA 0.731 5.259 4.527 0.001 0.000 0.314 212 F C 0.682 176.471 175.800 -0.020 0.000 1.106 212 F CA -0.044 57.920 58.000 -0.061 0.000 0.911 212 F CB 2.885 41.864 39.000 -0.036 0.000 1.190 212 F HN 0.913 nan 8.300 nan 0.000 0.448 213 G N 1.079 109.955 108.800 0.127 0.000 2.623 213 G HA2 0.445 4.406 3.960 0.001 0.000 0.290 213 G HA3 0.445 4.406 3.960 0.001 0.000 0.290 213 G C -1.369 173.577 174.900 0.078 0.000 1.437 213 G CA -0.697 44.460 45.100 0.095 0.000 0.798 213 G HN 0.571 nan 8.290 nan 0.000 0.488 214 D N -1.267 119.186 120.400 0.089 0.000 2.516 214 D HA 0.254 4.895 4.640 0.001 0.000 0.241 214 D C 0.835 177.242 176.300 0.178 0.000 1.246 214 D CA 0.656 54.711 54.000 0.092 0.000 0.808 214 D CB 0.729 41.561 40.800 0.052 0.000 1.147 214 D HN 0.812 nan 8.370 nan 0.000 0.527 218 D N 0.805 121.254 120.400 0.082 0.000 2.417 218 D HA 0.325 4.966 4.640 0.001 0.000 0.207 218 D C 1.735 178.050 176.300 0.026 0.000 1.075 218 D CA 0.516 54.550 54.000 0.056 0.000 0.851 218 D CB 0.789 41.624 40.800 0.059 0.000 0.976 218 D HN 0.343 nan 8.370 nan 0.000 0.505 219 A N 1.337 124.195 122.820 0.064 0.000 1.873 219 A HA -0.192 4.128 4.320 0.001 0.000 0.218 219 A C 1.274 178.842 177.584 -0.026 0.000 1.193 219 A CA 1.266 53.343 52.037 0.067 0.000 0.629 219 A CB -0.369 18.760 19.000 0.215 0.000 0.826 219 A HN 0.137 nan 8.150 nan 0.000 0.447 226 G N -0.084 108.672 108.800 -0.073 0.000 2.442 226 G HA2 0.157 4.118 3.960 0.001 0.000 0.219 226 G HA3 0.157 4.118 3.960 0.001 0.000 0.219 226 G C 0.616 175.471 174.900 -0.076 0.000 1.141 226 G CA 1.868 46.969 45.100 0.002 0.000 0.763 226 G HN 1.027 nan 8.290 nan 0.000 0.554 227 K N -0.178 120.036 120.400 -0.310 0.000 2.541 227 K HA 0.578 4.899 4.320 0.001 0.000 0.250 227 K C -0.599 175.737 176.600 -0.440 0.000 0.950 227 K CA -0.255 55.783 56.287 -0.415 0.000 0.805 227 K CB 1.614 33.646 32.500 -0.779 0.000 1.166 227 K HN 0.080 nan 8.250 nan 0.000 0.430 228 G N 2.647 111.238 108.800 -0.349 0.000 2.478 228 G HA2 0.518 4.478 3.960 0.001 0.000 0.317 228 G HA3 0.518 4.478 3.960 0.001 0.000 0.317 228 G C -0.981 173.691 174.900 -0.380 0.000 1.259 228 G CA -0.510 44.368 45.100 -0.370 0.000 0.933 228 G HN 0.680 nan 8.290 nan 0.000 0.478 229 C N 2.869 121.865 119.300 -0.506 0.000 2.345 229 C HA 0.613 5.074 4.460 0.001 0.000 0.323 229 C C 0.671 175.541 174.990 -0.200 0.000 1.276 229 C CA -0.588 58.185 59.018 -0.409 0.000 1.543 229 C CB -0.140 27.200 27.740 -0.666 0.000 2.211 229 C HN 0.605 nan 8.230 nan 0.000 0.493 233 N N 1.607 120.282 118.700 -0.042 0.000 2.461 233 N HA 0.260 5.000 4.740 0.001 0.000 0.188 233 N C 0.705 176.143 175.510 -0.120 0.000 1.134 233 N CA 0.765 53.769 53.050 -0.078 0.000 0.878 233 N CB -0.030 38.410 38.487 -0.078 0.000 0.972 233 N HN 0.654 nan 8.380 nan 0.000 0.456 234 A N 1.356 124.131 122.820 -0.075 0.000 2.448 234 A HA 0.053 4.374 4.320 0.001 0.000 0.239 234 A C 0.204 177.718 177.584 -0.118 0.000 1.080 234 A CA -0.273 51.725 52.037 -0.064 0.000 0.779 234 A CB -0.092 18.918 19.000 0.016 0.000 1.026 234 A HN 0.375 nan 8.150 nan 0.000 0.499 235 H N 0.717 119.782 119.070 -0.009 0.000 2.928 235 H HA -0.007 4.549 4.556 0.001 0.000 0.338 235 H C 1.010 176.326 175.328 -0.020 0.000 1.047 235 H CA 0.602 56.632 56.048 -0.030 0.000 1.435 235 H CB 0.984 30.721 29.762 -0.041 0.000 1.428 235 H HN 0.881 nan 8.280 nan 0.000 0.590 236 Q N 3.582 123.422 119.800 0.065 0.000 2.181 236 Q HA -0.158 4.183 4.340 0.001 0.000 0.205 236 Q C 2.255 178.280 176.000 0.043 0.000 0.980 236 Q CA 1.462 57.285 55.803 0.034 0.000 0.862 236 Q CB -0.093 28.652 28.738 0.011 0.000 0.905 236 Q HN 0.601 nan 8.270 nan 0.000 0.429 237 R N -0.660 119.869 120.500 0.049 0.000 2.120 237 R HA -0.155 4.186 4.340 0.001 0.000 0.234 237 R C 1.983 178.314 176.300 0.052 0.000 1.123 237 R CA 1.356 57.476 56.100 0.034 0.000 0.975 237 R CB -0.315 29.991 30.300 0.010 0.000 0.866 237 R HN 0.401 nan 8.270 nan 0.000 0.446 238 L N 1.214 122.491 121.223 0.090 0.000 2.056 238 L HA -0.093 4.248 4.340 0.001 0.000 0.207 238 L C 1.723 178.658 176.870 0.108 0.000 1.078 238 L CA 1.834 56.746 54.840 0.120 0.000 0.749 238 L CB -0.265 41.877 42.059 0.138 0.000 0.901 238 L HN 0.020 nan 8.230 nan 0.000 0.433 239 K N -0.405 120.040 120.400 0.075 0.000 2.057 239 K HA -0.157 4.164 4.320 0.001 0.000 0.207 239 K C 1.729 178.353 176.600 0.039 0.000 1.049 239 K CA 1.583 57.904 56.287 0.057 0.000 0.931 239 K CB -0.271 32.250 32.500 0.035 0.000 0.714 239 K HN 0.366 nan 8.250 nan 0.000 0.440 240 D N 0.838 121.251 120.400 0.021 0.000 2.144 240 D HA -0.128 4.513 4.640 0.001 0.000 0.200 240 D C 1.794 178.070 176.300 -0.040 0.000 0.978 240 D CA 0.716 54.715 54.000 -0.003 0.000 0.833 240 D CB -0.126 40.673 40.800 -0.002 0.000 0.961 240 D HN 0.015 nan 8.370 nan 0.000 0.470 241 L N 0.250 121.432 121.223 -0.068 0.000 2.141 241 L HA -0.069 4.272 4.340 0.001 0.000 0.209 241 L C 0.456 177.063 176.870 -0.439 0.000 1.094 241 L CA 1.544 56.246 54.840 -0.231 0.000 0.763 241 L CB -0.030 41.894 42.059 -0.226 0.000 0.908 241 L HN 0.078 nan 8.230 nan 0.000 0.437 242 H N -0.286 118.790 119.070 0.010 0.000 2.348 242 H HA 0.312 4.869 4.556 0.001 0.000 0.232 242 H C -1.851 173.475 175.328 -0.003 0.000 1.419 242 H CA -1.507 54.541 56.048 0.000 0.000 1.416 242 H CB 0.555 30.313 29.762 -0.006 0.000 1.510 242 H HN 0.224 nan 8.280 nan 0.000 0.507 243 P HA -0.115 nan 4.420 nan 0.000 0.229 243 P C 1.341 178.667 177.300 0.043 0.000 1.160 243 P CA 0.765 63.891 63.100 0.042 0.000 0.777 243 P CB 0.478 32.190 31.700 0.019 0.000 0.814 244 E N 0.398 120.631 120.200 0.056 0.000 2.418 244 E HA -0.054 4.296 4.350 0.001 0.000 0.197 244 E C 0.597 177.210 176.600 0.023 0.000 1.026 244 E CA 0.255 56.678 56.400 0.039 0.000 0.862 244 E CB -0.705 29.022 29.700 0.045 0.000 0.799 244 E HN 0.314 nan 8.360 nan 0.000 0.518 245 L N 1.943 123.181 121.223 0.025 0.000 2.350 245 L HA 0.226 4.566 4.340 0.001 0.000 0.275 245 L C 0.753 177.610 176.870 -0.021 0.000 1.099 245 L CA -0.561 54.267 54.840 -0.021 0.000 0.808 245 L CB 1.017 43.047 42.059 -0.049 0.000 1.149 245 L HN 0.058 nan 8.230 nan 0.000 0.442 246 E N 1.630 121.804 120.200 -0.044 0.000 2.376 246 E HA 0.128 4.479 4.350 0.001 0.000 0.266 246 E C -1.198 175.379 176.600 -0.038 0.000 1.009 246 E CA -0.444 55.940 56.400 -0.027 0.000 0.902 246 E CB 1.034 30.722 29.700 -0.020 0.000 0.972 246 E HN 0.278 nan 8.360 nan 0.000 0.439 247 V N 7.422 127.332 119.914 -0.006 0.000 2.350 247 V HA 0.224 4.345 4.120 0.001 0.000 0.276 247 V C 0.556 176.659 176.094 0.015 0.000 1.028 247 V CA -0.338 61.961 62.300 -0.002 0.000 0.860 247 V CB 0.312 32.140 31.823 0.009 0.000 0.990 247 V HN 0.560 nan 8.190 nan 0.000 0.453 248 I N 2.482 123.055 120.570 0.006 0.000 3.674 248 I HA 0.889 5.060 4.170 0.001 0.000 0.287 248 I C 1.058 177.203 176.117 0.047 0.000 1.270 248 I CA -0.555 60.772 61.300 0.045 0.000 0.949 248 I CB 0.630 38.638 38.000 0.012 0.000 1.474 248 I HN 0.562 nan 8.210 nan 0.000 0.636 249 G N 0.489 109.328 108.800 0.066 0.000 2.647 249 G HA2 0.252 4.212 3.960 0.001 0.000 0.271 249 G HA3 0.252 4.212 3.960 0.001 0.000 0.271 249 G C -0.284 174.628 174.900 0.020 0.000 1.300 249 G CA -0.328 44.796 45.100 0.041 0.000 0.997 249 G HN 0.745 nan 8.290 nan 0.000 0.533 250 S N -0.725 114.977 115.700 0.003 0.000 2.601 250 S HA 0.087 4.558 4.470 0.001 0.000 0.271 250 S C 1.789 176.378 174.600 -0.018 0.000 1.305 250 S CA -0.143 58.049 58.200 -0.014 0.000 1.022 250 S CB 0.621 63.807 63.200 -0.024 0.000 0.940 250 S HN 0.705 nan 8.310 nan 0.000 0.525 251 N N 3.181 121.864 118.700 -0.029 0.000 2.453 251 N HA -0.084 4.656 4.740 0.001 0.000 0.183 251 N C 1.526 177.010 175.510 -0.042 0.000 1.041 251 N CA 1.280 54.309 53.050 -0.036 0.000 0.900 251 N CB -0.849 37.608 38.487 -0.050 0.000 0.961 251 N HN 0.559 nan 8.380 nan 0.000 0.443 252 A N 0.679 123.472 122.820 -0.044 0.000 2.019 252 A HA -0.109 4.212 4.320 0.001 0.000 0.219 252 A C 1.474 179.034 177.584 -0.040 0.000 1.164 252 A CA 1.417 53.430 52.037 -0.041 0.000 0.644 252 A CB -0.205 18.772 19.000 -0.038 0.000 0.805 252 A HN 0.182 nan 8.150 nan 0.000 0.449 253 D N -0.872 119.504 120.400 -0.039 0.000 2.339 253 D HA 0.092 4.733 4.640 0.001 0.000 0.217 253 D C -0.345 175.910 176.300 -0.075 0.000 1.050 253 D CA 0.329 54.297 54.000 -0.053 0.000 0.856 253 D CB 0.086 40.865 40.800 -0.034 0.000 0.922 253 D HN 0.276 nan 8.370 nan 0.000 0.518 254 D N -0.483 119.886 120.400 -0.051 0.000 2.746 254 D HA -0.202 4.439 4.640 0.001 0.000 0.236 254 D C 1.252 177.550 176.300 -0.003 0.000 1.129 254 D CA 0.678 54.659 54.000 -0.032 0.000 0.691 254 D CB -1.051 39.701 40.800 -0.081 0.000 1.077 254 D HN 0.244 nan 8.370 nan 0.000 0.432 255 A N -0.775 122.046 122.820 0.002 0.000 1.940 255 A HA -0.161 4.159 4.320 0.001 0.000 0.219 255 A C 2.411 180.028 177.584 0.054 0.000 1.176 255 A CA 1.820 53.883 52.037 0.043 0.000 0.631 255 A CB -0.207 18.819 19.000 0.043 0.000 0.814 255 A HN 0.315 nan 8.150 nan 0.000 0.446 256 V N 1.069 120.950 119.914 -0.056 0.000 2.223 256 V HA -0.161 3.960 4.120 0.001 0.000 0.244 256 V C -0.033 176.003 176.094 -0.098 0.000 1.045 256 V CA 2.426 64.558 62.300 -0.280 0.000 1.000 256 V CB -1.647 29.896 31.823 -0.466 0.000 0.635 256 V HN 0.451 nan 8.190 nan 0.000 0.445 257 P HA -0.154 nan 4.420 nan 0.000 0.218 257 P C 1.540 179.021 177.300 0.300 0.000 1.149 257 P CA 1.431 64.630 63.100 0.166 0.000 0.817 257 P CB -0.140 31.692 31.700 0.220 0.000 0.785 258 R N -1.409 119.295 120.500 0.339 0.000 2.075 258 R HA -0.143 4.198 4.340 0.001 0.000 0.232 258 R C 2.587 179.032 176.300 0.243 0.000 1.126 258 R CA 1.208 57.487 56.100 0.298 0.000 0.963 258 R CB -1.045 29.341 30.300 0.143 0.000 0.858 258 R HN 0.203 nan 8.270 nan 0.000 0.435 259 Y N 1.548 121.921 120.300 0.121 0.000 2.181 259 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 259 Y C 1.956 177.967 175.900 0.185 0.000 1.146 259 Y CA 1.445 59.632 58.100 0.146 0.000 1.164 259 Y CB -0.123 38.452 38.460 0.191 0.000 0.982 259 Y HN -0.054 nan 8.280 nan 0.000 0.515 260 L N -0.376 121.090 121.223 0.405 0.000 2.056 260 L HA -0.221 4.119 4.340 0.001 0.000 0.207 260 L C 2.601 179.682 176.870 0.352 0.000 1.078 260 L CA 1.400 56.507 54.840 0.444 0.000 0.749 260 L CB -0.509 41.781 42.059 0.385 0.000 0.901 260 L HN 0.133 nan 8.230 nan 0.000 0.433 261 R N 0.074 120.711 120.500 0.228 0.000 2.096 261 R HA -0.193 4.147 4.340 0.001 0.000 0.235 261 R C 2.308 178.677 176.300 0.115 0.000 1.127 261 R CA 1.291 57.488 56.100 0.163 0.000 0.968 261 R CB -0.254 30.126 30.300 0.133 0.000 0.861 261 R HN 0.308 nan 8.270 nan 0.000 0.440 262 K N 0.830 121.267 120.400 0.062 0.000 2.057 262 K HA -0.138 4.182 4.320 0.001 0.000 0.206 262 K C 2.078 178.628 176.600 -0.085 0.000 1.050 262 K CA 0.934 57.206 56.287 -0.026 0.000 0.935 262 K CB -0.038 32.410 32.500 -0.087 0.000 0.715 262 K HN 0.019 nan 8.250 nan 0.000 0.439 263 L N 0.063 121.206 121.223 -0.134 0.000 2.072 263 L HA -0.090 4.251 4.340 0.001 0.000 0.205 263 L C 1.512 178.223 176.870 -0.266 0.000 1.079 263 L CA 1.638 56.328 54.840 -0.249 0.000 0.752 263 L CB -0.252 41.621 42.059 -0.309 0.000 0.906 263 L HN 0.189 nan 8.230 nan 0.000 0.436 264 Y N -1.681 118.641 120.300 0.038 0.000 2.382 264 Y HA 0.196 4.746 4.550 0.001 0.000 0.292 264 Y C 2.387 178.302 175.900 0.024 0.000 1.151 264 Y CA 1.283 59.407 58.100 0.039 0.000 1.198 264 Y CB -0.573 37.923 38.460 0.061 0.000 1.195 264 Y HN 0.028 nan 8.280 nan 0.000 0.530 265 L N 0.062 121.397 121.223 0.187 0.000 2.270 265 L HA 0.172 4.512 4.340 0.001 0.000 0.210 265 L C 0.957 177.865 176.870 0.063 0.000 1.104 265 L CA 1.680 56.585 54.840 0.108 0.000 0.804 265 L CB -1.929 40.182 42.059 0.087 0.000 0.937 265 L HN 0.289 nan 8.230 nan 0.000 0.450 266 D N 0.000 120.427 120.400 0.046 0.000 6.856 266 D HA 0.000 4.641 4.640 0.001 0.000 0.175 266 D CA 0.000 54.012 54.000 0.020 0.000 0.868 266 D CB 0.000 40.804 40.800 0.007 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683