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 1mrl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 G N 3.066 111.938 108.800 0.120 0.000 2.631 2 G HA2 0.022 3.981 3.960 -0.001 0.000 0.504 2 G HA3 0.022 3.981 3.960 -0.001 0.000 0.504 2 G C -3.233 171.776 174.900 0.181 0.000 1.306 2 G CA -0.741 44.455 45.100 0.160 0.000 0.897 2 G HN 0.645 nan 8.290 nan 0.000 0.520 3 P HA 0.366 nan 4.420 nan 0.000 0.272 3 P C -0.243 177.199 177.300 0.236 0.000 1.240 3 P CA -0.715 62.520 63.100 0.224 0.000 0.791 3 P CB 0.399 32.276 31.700 0.295 0.000 0.978 4 N N 1.539 120.345 118.700 0.176 0.000 2.411 4 N HA 0.102 4.842 4.740 -0.001 0.000 0.259 4 N C -1.813 173.765 175.510 0.114 0.000 1.103 4 N CA -2.004 51.117 53.050 0.119 0.000 0.954 4 N CB 0.295 38.833 38.487 0.084 0.000 1.085 4 N HN 0.120 nan 8.380 nan 0.000 0.485 5 P HA -0.066 nan 4.420 nan 0.000 0.231 5 P C 0.604 177.730 177.300 -0.289 0.000 1.158 5 P CA 1.138 63.899 63.100 -0.565 0.000 0.763 5 P CB 0.020 31.297 31.700 -0.705 0.000 0.805 6 M N -1.790 117.775 119.600 -0.058 0.000 2.589 6 M HA 0.249 4.729 4.480 -0.001 0.000 0.344 6 M C 0.447 176.782 176.300 0.060 0.000 1.168 6 M CA -0.107 55.185 55.300 -0.014 0.000 0.956 6 M CB -0.749 31.837 32.600 -0.023 0.000 1.370 6 M HN -0.243 nan 8.290 nan 0.000 0.518 7 K N 0.635 121.122 120.400 0.145 0.000 2.265 7 K HA 0.619 4.939 4.320 -0.001 0.000 0.267 7 K C 0.832 177.465 176.600 0.055 0.000 0.994 7 K CA -0.531 55.813 56.287 0.094 0.000 0.860 7 K CB 1.004 33.545 32.500 0.069 0.000 1.099 7 K HN 0.547 nan 8.250 nan 0.000 0.448 8 M N 2.489 122.087 119.600 -0.004 0.000 2.082 8 M HA -0.188 4.292 4.480 -0.001 0.000 0.258 8 M C -0.144 175.891 176.300 -0.443 0.000 1.069 8 M CA 1.868 57.062 55.300 -0.177 0.000 1.102 8 M CB -0.051 32.454 32.600 -0.158 0.000 1.336 8 M HN 0.495 nan 8.290 nan 0.000 0.404 9 Y N -1.265 118.991 120.300 -0.074 0.000 2.712 9 Y HA 0.254 4.804 4.550 -0.001 0.000 0.328 9 Y C -1.837 173.942 175.900 -0.201 0.000 0.995 9 Y CA -2.176 55.840 58.100 -0.139 0.000 1.283 9 Y CB 0.158 38.571 38.460 -0.078 0.000 1.092 9 Y HN 0.041 nan 8.280 nan 0.000 0.519 10 P HA -0.099 nan 4.420 nan 0.000 0.218 10 P C -0.056 177.135 177.300 -0.181 0.000 1.149 10 P CA 1.383 64.275 63.100 -0.347 0.000 0.817 10 P CB 0.569 31.718 31.700 -0.917 0.000 0.785 11 I N -0.136 120.336 120.570 -0.163 0.000 2.304 11 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 11 I C 0.851 176.936 176.117 -0.054 0.000 1.018 11 I CA -0.903 60.336 61.300 -0.102 0.000 1.260 11 I CB 0.815 38.740 38.000 -0.124 0.000 1.390 11 I HN -0.128 nan 8.210 nan 0.000 0.475 12 E N 4.645 124.821 120.200 -0.041 0.000 2.366 12 E HA 0.410 4.760 4.350 -0.001 0.000 0.266 12 E C 1.060 177.636 176.600 -0.040 0.000 1.015 12 E CA 0.118 56.498 56.400 -0.034 0.000 0.906 12 E CB 0.533 30.219 29.700 -0.024 0.000 0.979 12 E HN 1.081 nan 8.360 nan 0.000 0.443 13 G N 1.653 110.425 108.800 -0.046 0.000 2.165 13 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.226 13 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.226 13 G C 0.065 174.936 174.900 -0.048 0.000 1.035 13 G CA 0.223 45.296 45.100 -0.046 0.000 0.744 13 G HN 1.230 nan 8.290 nan 0.000 0.501 14 N N 0.012 118.680 118.700 -0.054 0.000 3.151 14 N HA 0.127 4.867 4.740 -0.001 0.000 0.219 14 N C 0.545 176.038 175.510 -0.029 0.000 1.434 14 N CA -0.120 52.903 53.050 -0.045 0.000 0.767 14 N CB 0.186 38.645 38.487 -0.046 0.000 1.564 14 N HN 0.480 nan 8.380 nan 0.000 0.612 15 K N 0.023 120.381 120.400 -0.070 0.000 2.790 15 K HA 0.295 4.614 4.320 -0.001 0.000 0.229 15 K C 0.308 176.950 176.600 0.071 0.000 1.040 15 K CA -0.057 56.159 56.287 -0.118 0.000 1.211 15 K CB 0.241 32.553 32.500 -0.312 0.000 1.002 15 K HN 0.076 nan 8.250 nan 0.000 0.479 16 S N 0.059 115.809 115.700 0.083 0.000 2.591 16 S HA 0.077 4.546 4.470 -0.001 0.000 0.235 16 S C 0.467 175.104 174.600 0.062 0.000 1.074 16 S CA -0.365 57.873 58.200 0.063 0.000 0.925 16 S CB 0.406 63.603 63.200 -0.005 0.000 0.818 16 S HN 0.154 nan 8.310 nan 0.000 0.535 17 V N 4.804 124.735 119.914 0.029 0.000 2.479 17 V HA 0.220 4.339 4.120 -0.001 0.000 0.281 17 V C -0.033 176.036 176.094 -0.043 0.000 1.031 17 V CA 0.189 62.478 62.300 -0.019 0.000 1.038 17 V CB 0.096 31.822 31.823 -0.162 0.000 0.981 17 V HN 0.480 nan 8.190 nan 0.000 0.478 18 Q N 4.786 124.569 119.800 -0.029 0.000 2.359 18 Q HA 0.546 4.886 4.340 -0.001 0.000 0.274 18 Q C -1.303 174.700 176.000 0.005 0.000 1.074 18 Q CA -0.819 54.875 55.803 -0.182 0.000 0.810 18 Q CB 2.063 30.650 28.738 -0.251 0.000 1.342 18 Q HN 0.515 nan 8.270 nan 0.000 0.427 19 F N 2.475 122.360 119.950 -0.108 0.000 2.445 19 F HA 0.111 4.637 4.527 -0.001 0.000 0.359 19 F C 1.504 177.253 175.800 -0.086 0.000 1.101 19 F CA -1.016 56.936 58.000 -0.079 0.000 1.177 19 F CB 0.820 39.745 39.000 -0.125 0.000 1.110 19 F HN 0.589 nan 8.300 nan 0.000 0.522 20 I N 2.945 123.594 120.570 0.132 0.000 2.127 20 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 20 I C 2.386 178.520 176.117 0.028 0.000 1.075 20 I CA 1.522 62.846 61.300 0.039 0.000 1.334 20 I CB -0.975 36.998 38.000 -0.045 0.000 1.040 20 I HN 0.643 nan 8.210 nan 0.000 0.405 21 K N 1.316 121.699 120.400 -0.029 0.000 2.032 21 K HA -0.208 4.111 4.320 -0.001 0.000 0.218 21 K C -0.482 176.107 176.600 -0.018 0.000 1.054 21 K CA 2.543 58.802 56.287 -0.046 0.000 0.941 21 K CB -1.091 31.340 32.500 -0.115 0.000 0.720 21 K HN 0.165 nan 8.250 nan 0.000 0.449 22 P HA -0.145 nan 4.420 nan 0.000 0.218 22 P C 1.112 178.415 177.300 0.006 0.000 1.148 22 P CA 1.325 64.424 63.100 -0.001 0.000 0.822 22 P CB -0.002 31.707 31.700 0.014 0.000 0.784 23 I N -1.533 119.045 120.570 0.014 0.000 2.406 23 I HA -0.119 4.051 4.170 -0.001 0.000 0.249 23 I C 1.713 177.849 176.117 0.031 0.000 1.122 23 I CA 1.232 62.545 61.300 0.022 0.000 1.431 23 I CB -0.399 37.621 38.000 0.035 0.000 1.087 23 I HN -0.100 nan 8.210 nan 0.000 0.424 24 L N 0.403 121.649 121.223 0.038 0.000 2.653 24 L HA 0.089 4.428 4.340 -0.001 0.000 0.231 24 L C 2.049 178.928 176.870 0.015 0.000 1.153 24 L CA 0.080 54.939 54.840 0.032 0.000 0.933 24 L CB -0.365 41.726 42.059 0.054 0.000 1.175 24 L HN 0.252 nan 8.230 nan 0.000 0.473 25 E N 1.451 121.656 120.200 0.009 0.000 2.209 25 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 25 E C 1.657 178.258 176.600 0.001 0.000 0.993 25 E CA 1.168 57.569 56.400 0.002 0.000 0.819 25 E CB 0.280 29.980 29.700 -0.001 0.000 0.745 25 E HN 0.503 nan 8.360 nan 0.000 0.477 26 K N -0.016 120.384 120.400 0.001 0.000 2.186 26 K HA 0.076 4.396 4.320 -0.001 0.000 0.202 26 K C 0.738 177.333 176.600 -0.009 0.000 1.052 26 K CA 0.083 56.368 56.287 -0.003 0.000 0.965 26 K CB 0.084 32.583 32.500 -0.002 0.000 0.746 26 K HN 0.130 nan 8.250 nan 0.000 0.457 27 L N 2.675 123.893 121.223 -0.008 0.000 2.490 27 L HA -0.016 4.324 4.340 -0.001 0.000 0.274 27 L C 0.643 177.500 176.870 -0.022 0.000 1.201 27 L CA 0.062 54.892 54.840 -0.018 0.000 0.869 27 L CB 0.235 42.292 42.059 -0.004 0.000 1.123 27 L HN 0.171 nan 8.230 nan 0.000 0.484 28 E N 3.316 123.485 120.200 -0.051 0.000 2.343 28 E HA 0.066 4.416 4.350 -0.001 0.000 0.269 28 E C 0.242 176.803 176.600 -0.064 0.000 1.047 28 E CA -0.192 56.176 56.400 -0.055 0.000 0.874 28 E CB 0.747 30.404 29.700 -0.071 0.000 1.033 28 E HN 0.519 nan 8.360 nan 0.000 0.409 29 N N -0.299 118.389 118.700 -0.021 0.000 2.741 29 N HA -0.167 4.573 4.740 -0.001 0.000 0.251 29 N C -0.942 174.638 175.510 0.118 0.000 1.112 29 N CA 0.622 53.690 53.050 0.031 0.000 0.750 29 N CB -1.268 37.216 38.487 -0.004 0.000 1.119 29 N HN 0.120 nan 8.380 nan 0.000 0.561 30 V N 0.414 120.373 119.914 0.075 0.000 2.482 30 V HA 0.331 4.451 4.120 -0.001 0.000 0.295 30 V C 0.064 176.178 176.094 0.034 0.000 1.026 30 V CA -0.719 61.627 62.300 0.077 0.000 0.856 30 V CB 2.458 34.331 31.823 0.084 0.000 1.001 30 V HN 0.162 nan 8.190 nan 0.000 0.424 31 E N 4.318 124.531 120.200 0.022 0.000 2.165 31 E HA 0.718 5.067 4.350 -0.001 0.000 0.266 31 E C -1.273 175.324 176.600 -0.005 0.000 0.889 31 E CA -0.543 55.860 56.400 0.005 0.000 0.756 31 E CB 2.101 31.802 29.700 0.002 0.000 1.131 31 E HN 0.625 nan 8.360 nan 0.000 0.411 32 V N 1.150 121.056 119.914 -0.013 0.000 2.789 32 V HA 0.853 4.973 4.120 -0.001 0.000 0.311 32 V C 0.379 176.438 176.094 -0.058 0.000 1.073 32 V CA -0.662 61.620 62.300 -0.030 0.000 0.921 32 V CB 1.479 33.295 31.823 -0.012 0.000 1.009 32 V HN 0.654 nan 8.190 nan 0.000 0.426 33 G N 1.458 110.210 108.800 -0.080 0.000 2.528 33 G HA2 0.570 4.529 3.960 -0.001 0.000 0.289 33 G HA3 0.570 4.529 3.960 -0.001 0.000 0.289 33 G C -0.494 174.305 174.900 -0.168 0.000 1.192 33 G CA -0.539 44.504 45.100 -0.096 0.000 0.921 33 G HN 0.864 nan 8.290 nan 0.000 0.512 34 E N -1.238 118.850 120.200 -0.187 0.000 2.404 34 E HA 0.314 4.663 4.350 -0.001 0.000 0.261 34 E C -0.275 176.024 176.600 -0.502 0.000 1.074 34 E CA 0.390 56.556 56.400 -0.389 0.000 0.917 34 E CB 0.305 29.828 29.700 -0.294 0.000 0.965 34 E HN 0.537 nan 8.360 nan 0.000 0.433 35 Y N -1.278 118.483 120.300 -0.898 0.000 4.155 35 Y HA -0.357 4.193 4.550 -0.001 0.000 0.345 35 Y C 0.721 176.346 175.900 -0.457 0.000 1.140 35 Y CA 1.027 58.525 58.100 -1.003 0.000 2.047 35 Y CB -1.515 36.165 38.460 -1.300 0.000 0.946 35 Y HN 0.312 nan 8.280 nan 0.000 0.456 36 S N 1.299 116.873 115.700 -0.209 0.000 2.546 36 S HA 0.315 4.785 4.470 -0.001 0.000 0.290 36 S C -0.387 174.289 174.600 0.127 0.000 1.290 36 S CA 0.263 58.443 58.200 -0.034 0.000 1.069 36 S CB 0.120 63.256 63.200 -0.107 0.000 0.846 36 S HN 0.348 nan 8.310 nan 0.000 0.495 37 Y N 1.285 121.635 120.300 0.083 0.000 2.605 37 Y HA 0.768 5.318 4.550 -0.001 0.000 0.343 37 Y C -1.300 174.620 175.900 0.033 0.000 1.036 37 Y CA -1.732 56.449 58.100 0.136 0.000 1.065 37 Y CB 0.879 39.466 38.460 0.211 0.000 1.288 37 Y HN 0.513 nan 8.280 nan 0.000 0.481 38 Y N 1.711 121.994 120.300 -0.029 0.000 2.409 38 Y HA 0.460 5.010 4.550 -0.001 0.000 0.343 38 Y C -1.457 174.506 175.900 0.104 0.000 0.973 38 Y CA -1.827 56.167 58.100 -0.177 0.000 1.064 38 Y CB 1.734 39.999 38.460 -0.324 0.000 1.207 38 Y HN 0.830 nan 8.280 nan 0.000 0.452 39 D N 3.667 123.795 120.400 -0.452 0.000 2.443 39 D HA 0.161 4.801 4.640 -0.001 0.000 0.221 39 D C -0.633 175.207 176.300 -0.766 0.000 1.097 39 D CA 0.178 53.967 54.000 -0.351 0.000 0.865 39 D CB 0.981 41.741 40.800 -0.067 0.000 1.034 39 D HN 0.480 nan 8.370 nan 0.000 0.511 40 S N 3.354 118.714 115.700 -0.566 0.000 2.549 40 S HA 0.012 4.481 4.470 -0.001 0.000 0.286 40 S C 1.292 175.802 174.600 -0.151 0.000 1.314 40 S CA -0.164 57.814 58.200 -0.370 0.000 1.062 40 S CB 0.812 63.993 63.200 -0.030 0.000 0.865 40 S HN 0.541 nan 8.310 nan 0.000 0.498 41 K N 3.282 123.656 120.400 -0.043 0.000 2.076 41 K HA 0.124 4.443 4.320 -0.001 0.000 0.204 41 K C 0.474 177.093 176.600 0.032 0.000 1.051 41 K CA 0.890 57.187 56.287 0.017 0.000 0.949 41 K CB 0.052 32.596 32.500 0.074 0.000 0.726 41 K HN 0.605 nan 8.250 nan 0.000 0.443 42 N N -1.403 117.331 118.700 0.056 0.000 2.301 42 N HA 0.111 4.851 4.740 -0.001 0.000 0.247 42 N C -0.277 175.267 175.510 0.057 0.000 1.347 42 N CA 0.711 53.791 53.050 0.049 0.000 0.844 42 N CB 1.880 40.397 38.487 0.050 0.000 1.332 42 N HN 0.368 nan 8.380 nan 0.000 0.494 43 G N 1.576 110.419 108.800 0.072 0.000 2.176 43 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.232 43 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.232 43 G C 0.005 174.984 174.900 0.133 0.000 0.986 43 G CA 0.178 45.331 45.100 0.089 0.000 0.643 43 G HN 0.419 nan 8.290 nan 0.000 0.522 44 E N 1.833 122.125 120.200 0.154 0.000 2.366 44 E HA 0.463 4.812 4.350 -0.001 0.000 0.266 44 E C 0.387 177.146 176.600 0.264 0.000 1.051 44 E CA 0.437 56.942 56.400 0.176 0.000 0.884 44 E CB 0.543 30.336 29.700 0.156 0.000 1.006 44 E HN 0.582 nan 8.360 nan 0.000 0.417 45 T N 0.500 115.179 114.554 0.209 0.000 2.909 45 T HA 0.204 4.553 4.350 -0.001 0.000 0.289 45 T C 0.743 175.553 174.700 0.183 0.000 1.005 45 T CA -0.787 61.449 62.100 0.227 0.000 1.084 45 T CB 0.463 69.420 68.868 0.148 0.000 0.975 45 T HN 0.421 nan 8.240 nan 0.000 0.509 46 F N 2.243 122.173 119.950 -0.033 0.000 2.236 46 F HA -0.152 4.374 4.527 -0.001 0.000 0.302 46 F C 2.136 177.812 175.800 -0.206 0.000 1.073 46 F CA 1.750 59.550 58.000 -0.333 0.000 1.336 46 F CB -0.460 38.286 39.000 -0.423 0.000 1.040 46 F HN 0.812 nan 8.300 nan 0.000 0.507 47 D N -0.409 119.912 120.400 -0.133 0.000 2.221 47 D HA -0.212 4.428 4.640 -0.001 0.000 0.204 47 D C 1.380 177.545 176.300 -0.225 0.000 0.982 47 D CA 0.943 54.831 54.000 -0.187 0.000 0.857 47 D CB -0.551 40.209 40.800 -0.067 0.000 0.934 47 D HN 0.262 nan 8.370 nan 0.000 0.475 48 K N 0.001 120.298 120.400 -0.171 0.000 2.525 48 K HA 0.014 4.333 4.320 -0.001 0.000 0.192 48 K C 1.577 178.053 176.600 -0.206 0.000 1.029 48 K CA 0.325 56.529 56.287 -0.139 0.000 1.029 48 K CB 0.185 32.655 32.500 -0.050 0.000 0.814 48 K HN 0.322 nan 8.250 nan 0.000 0.503 49 Q N -0.016 119.552 119.800 -0.387 0.000 2.282 49 Q HA 0.232 4.571 4.340 -0.001 0.000 0.206 49 Q C 0.492 176.229 176.000 -0.438 0.000 0.878 49 Q CA 0.117 55.663 55.803 -0.427 0.000 0.944 49 Q CB 0.732 29.099 28.738 -0.618 0.000 1.100 49 Q HN 0.288 nan 8.270 nan 0.000 0.509 50 I N 2.307 122.622 120.570 -0.425 0.000 2.297 50 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 50 I C -0.355 175.633 176.117 -0.216 0.000 1.033 50 I CA -0.324 60.787 61.300 -0.316 0.000 1.253 50 I CB 0.650 38.475 38.000 -0.292 0.000 1.396 50 I HN -0.155 nan 8.210 nan 0.000 0.476 51 L N 6.376 127.495 121.223 -0.173 0.000 2.330 51 L HA 0.454 4.794 4.340 -0.001 0.000 0.271 51 L C -0.536 176.268 176.870 -0.109 0.000 1.013 51 L CA -1.030 53.688 54.840 -0.202 0.000 0.816 51 L CB 0.884 42.850 42.059 -0.155 0.000 1.287 51 L HN 0.523 nan 8.230 nan 0.000 0.435 52 Y N -0.133 120.000 120.300 -0.278 0.000 3.389 52 Y HA -0.281 4.268 4.550 -0.001 0.000 0.213 52 Y C 0.357 175.892 175.900 -0.610 0.000 1.272 52 Y CA 0.419 58.205 58.100 -0.524 0.000 1.444 52 Y CB -2.209 36.072 38.460 -0.298 0.000 1.445 52 Y HN 0.568 nan 8.280 nan 0.000 0.583 53 H N 0.507 119.259 119.070 -0.530 0.000 2.724 53 H HA 0.370 4.925 4.556 -0.001 0.000 0.278 53 H C -0.821 174.349 175.328 -0.263 0.000 1.159 53 H CA -0.854 54.998 56.048 -0.327 0.000 1.254 53 H CB 0.348 30.003 29.762 -0.178 0.000 1.412 53 H HN 0.116 nan 8.280 nan 0.000 0.488 54 Y N 5.346 125.704 120.300 0.096 0.000 2.331 54 Y HA 0.209 4.758 4.550 -0.001 0.000 0.338 54 Y C -1.670 174.192 175.900 -0.062 0.000 0.976 54 Y CA -3.215 54.878 58.100 -0.012 0.000 1.137 54 Y CB 1.194 39.667 38.460 0.022 0.000 1.172 54 Y HN 0.632 nan 8.280 nan 0.000 0.478 55 P HA -0.218 nan 4.420 nan 0.000 0.216 55 P C 1.826 179.140 177.300 0.022 0.000 1.150 55 P CA 1.461 64.549 63.100 -0.020 0.000 0.843 55 P CB 0.398 32.079 31.700 -0.032 0.000 0.787 56 I N -1.378 119.221 120.570 0.047 0.000 2.567 56 I HA -0.187 3.983 4.170 -0.001 0.000 0.257 56 I C 1.705 177.852 176.117 0.051 0.000 1.184 56 I CA 1.160 62.479 61.300 0.032 0.000 1.451 56 I CB -0.063 37.941 38.000 0.006 0.000 1.089 56 I HN -0.103 nan 8.210 nan 0.000 0.441 57 L N -0.341 120.936 121.223 0.090 0.000 2.270 57 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 57 L C 1.366 178.276 176.870 0.066 0.000 1.104 57 L CA 0.754 55.647 54.840 0.087 0.000 0.804 57 L CB -0.448 41.687 42.059 0.126 0.000 0.937 57 L HN 0.408 nan 8.230 nan 0.000 0.450 58 N N 0.325 119.062 118.700 0.061 0.000 2.878 58 N HA -0.153 4.586 4.740 -0.001 0.000 0.247 58 N C -0.520 175.031 175.510 0.069 0.000 1.021 58 N CA 0.544 53.622 53.050 0.047 0.000 0.873 58 N CB -0.578 37.927 38.487 0.031 0.000 1.128 58 N HN 0.501 nan 8.380 nan 0.000 0.571 59 D N 1.039 121.502 120.400 0.105 0.000 2.382 59 D HA 0.167 4.807 4.640 -0.001 0.000 0.245 59 D C 0.073 176.484 176.300 0.184 0.000 1.120 59 D CA 0.535 54.598 54.000 0.104 0.000 0.890 59 D CB 0.869 41.711 40.800 0.071 0.000 1.201 59 D HN 0.085 nan 8.370 nan 0.000 0.433 60 K N 0.975 121.436 120.400 0.101 0.000 2.208 60 K HA 0.528 4.848 4.320 -0.001 0.000 0.247 60 K C -0.663 175.945 176.600 0.013 0.000 0.953 60 K CA -1.189 55.162 56.287 0.107 0.000 0.837 60 K CB 2.121 34.656 32.500 0.058 0.000 1.131 60 K HN 0.380 nan 8.250 nan 0.000 0.431 61 L N 0.819 122.049 121.223 0.011 0.000 2.333 61 L HA 0.503 4.843 4.340 -0.001 0.000 0.280 61 L C -0.871 175.988 176.870 -0.018 0.000 1.004 61 L CA -0.080 54.725 54.840 -0.058 0.000 0.820 61 L CB 1.064 43.047 42.059 -0.126 0.000 1.247 61 L HN 0.708 nan 8.230 nan 0.000 0.416 62 K N 6.049 126.430 120.400 -0.031 0.000 2.463 62 K HA 0.779 5.099 4.320 -0.001 0.000 0.255 62 K C -1.282 175.293 176.600 -0.041 0.000 0.942 62 K CA -0.162 56.108 56.287 -0.028 0.000 0.814 62 K CB 1.111 33.594 32.500 -0.028 0.000 1.122 62 K HN 0.676 nan 8.250 nan 0.000 0.425 63 I N 2.467 123.013 120.570 -0.040 0.000 2.465 63 I HA 0.522 4.691 4.170 -0.001 0.000 0.291 63 I C 1.147 177.212 176.117 -0.086 0.000 1.014 63 I CA -1.077 60.187 61.300 -0.059 0.000 1.093 63 I CB 2.461 40.440 38.000 -0.034 0.000 1.267 63 I HN 0.808 nan 8.210 nan 0.000 0.431 64 G N 5.267 113.988 108.800 -0.131 0.000 2.485 64 G HA2 0.331 4.290 3.960 -0.001 0.000 0.260 64 G HA3 0.331 4.290 3.960 -0.001 0.000 0.260 64 G C -0.302 174.505 174.900 -0.156 0.000 1.459 64 G CA -0.494 44.502 45.100 -0.174 0.000 1.060 64 G HN 0.527 nan 8.290 nan 0.000 0.546 65 K N -1.356 118.937 120.400 -0.178 0.000 2.123 65 K HA 0.431 4.750 4.320 -0.001 0.000 0.248 65 K C -0.829 175.794 176.600 0.038 0.000 0.969 65 K CA -0.731 55.517 56.287 -0.064 0.000 0.882 65 K CB 1.437 33.988 32.500 0.086 0.000 1.080 65 K HN 0.289 nan 8.250 nan 0.000 0.441 66 F N -0.419 119.518 119.950 -0.022 0.000 3.039 66 F HA -0.275 4.251 4.527 -0.001 0.000 0.287 66 F C -0.046 175.764 175.800 0.018 0.000 0.956 66 F CA -0.118 57.919 58.000 0.062 0.000 0.971 66 F CB -1.657 37.391 39.000 0.080 0.000 0.943 66 F HN 0.403 nan 8.300 nan 0.000 0.766 67 C N 0.047 119.387 119.300 0.067 0.000 2.349 67 C HA 0.748 5.207 4.460 -0.001 0.000 0.361 67 C C 0.673 175.617 174.990 -0.076 0.000 1.189 67 C CA -0.514 58.501 59.018 -0.005 0.000 2.155 67 C CB 1.816 29.504 27.740 -0.086 0.000 2.336 67 C HN 0.459 nan 8.230 nan 0.000 0.540 68 S N 2.280 117.912 115.700 -0.113 0.000 2.718 68 S HA 0.476 4.945 4.470 -0.001 0.000 0.294 68 S C -0.679 173.797 174.600 -0.207 0.000 1.157 68 S CA -0.299 57.677 58.200 -0.373 0.000 1.121 68 S CB 0.183 63.299 63.200 -0.141 0.000 1.015 68 S HN 0.462 nan 8.310 nan 0.000 0.479 69 I N 2.932 123.270 120.570 -0.387 0.000 2.321 69 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 69 I C 1.150 177.267 176.117 0.001 0.000 0.998 69 I CA -0.294 60.933 61.300 -0.121 0.000 1.227 69 I CB 0.393 38.273 38.000 -0.201 0.000 1.368 69 I HN 0.640 nan 8.210 nan 0.000 0.466 70 G N 7.702 116.571 108.800 0.115 0.000 2.634 70 G HA2 0.394 4.353 3.960 -0.001 0.000 0.255 70 G HA3 0.394 4.353 3.960 -0.001 0.000 0.255 70 G C -2.701 172.291 174.900 0.153 0.000 1.205 70 G CA -0.831 44.347 45.100 0.131 0.000 0.884 70 G HN 0.357 nan 8.290 nan 0.000 0.549 71 P HA 0.248 nan 4.420 nan 0.000 0.271 71 P C 0.870 178.279 177.300 0.182 0.000 1.216 71 P CA 1.182 64.317 63.100 0.057 0.000 0.776 71 P CB 1.169 32.864 31.700 -0.010 0.000 0.881 72 G N 1.081 110.052 108.800 0.285 0.000 2.176 72 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.253 72 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.253 72 G C 0.129 175.142 174.900 0.188 0.000 0.979 72 G CA -0.145 45.079 45.100 0.206 0.000 0.641 72 G HN 0.532 nan 8.290 nan 0.000 0.530 73 V N 2.412 122.480 119.914 0.256 0.000 2.599 73 V HA 0.479 4.599 4.120 -0.001 0.000 0.300 73 V C 1.054 177.222 176.094 0.124 0.000 1.034 73 V CA 1.081 63.492 62.300 0.185 0.000 1.115 73 V CB 0.968 32.925 31.823 0.225 0.000 0.934 73 V HN 0.903 nan 8.190 nan 0.000 0.485 74 T N 3.593 118.172 114.554 0.043 0.000 2.876 74 T HA 0.739 5.088 4.350 -0.001 0.000 0.289 74 T C -0.792 173.878 174.700 -0.050 0.000 1.014 74 T CA -0.678 61.401 62.100 -0.035 0.000 0.986 74 T CB 1.528 70.383 68.868 -0.022 0.000 1.021 74 T HN 0.318 nan 8.240 nan 0.000 0.458 75 I N 3.645 124.146 120.570 -0.114 0.000 2.355 75 I HA 0.351 4.520 4.170 -0.001 0.000 0.288 75 I C -0.387 175.669 176.117 -0.102 0.000 0.999 75 I CA -1.159 60.076 61.300 -0.109 0.000 1.163 75 I CB 1.378 39.289 38.000 -0.149 0.000 1.316 75 I HN 0.509 nan 8.210 nan 0.000 0.454 76 I N 6.861 127.392 120.570 -0.066 0.000 2.297 76 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 76 I C 0.400 176.469 176.117 -0.081 0.000 1.033 76 I CA -0.330 60.954 61.300 -0.028 0.000 1.253 76 I CB 0.913 38.895 38.000 -0.030 0.000 1.396 76 I HN 0.490 nan 8.210 nan 0.000 0.476 77 M N 4.648 124.195 119.600 -0.088 0.000 2.116 77 M HA 0.251 4.731 4.480 -0.001 0.000 0.235 77 M C 1.396 177.645 176.300 -0.084 0.000 1.193 77 M CA -0.224 54.994 55.300 -0.137 0.000 0.959 77 M CB -0.026 32.428 32.600 -0.243 0.000 1.313 77 M HN 0.365 nan 8.290 nan 0.000 0.530 78 N N 0.453 119.119 118.700 -0.056 0.000 2.571 78 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 78 N C 1.204 176.714 175.510 -0.001 0.000 1.154 78 N CA 0.549 53.582 53.050 -0.027 0.000 0.907 78 N CB -0.088 38.403 38.487 0.007 0.000 0.977 78 N HN 0.786 nan 8.380 nan 0.000 0.449 79 G N 0.043 108.837 108.800 -0.009 0.000 2.848 79 G HA2 0.064 4.024 3.960 -0.001 0.000 0.208 79 G HA3 0.064 4.024 3.960 -0.001 0.000 0.208 79 G C 1.333 176.268 174.900 0.058 0.000 1.152 79 G CA 0.458 45.614 45.100 0.093 0.000 0.789 79 G HN 0.306 nan 8.290 nan 0.000 0.531 80 A N 0.306 122.992 122.820 -0.223 0.000 2.115 80 A HA 0.224 4.544 4.320 -0.001 0.000 0.211 80 A C 1.002 178.534 177.584 -0.086 0.000 1.169 80 A CA -0.303 51.468 52.037 -0.444 0.000 0.787 80 A CB 0.051 18.563 19.000 -0.813 0.000 0.858 80 A HN 0.261 nan 8.150 nan 0.000 0.474 81 N N 1.583 120.267 118.700 -0.025 0.000 2.483 81 N HA 0.096 4.836 4.740 -0.001 0.000 0.264 81 N C -0.516 175.086 175.510 0.153 0.000 1.197 81 N CA 0.499 53.580 53.050 0.052 0.000 0.927 81 N CB 0.128 38.626 38.487 0.017 0.000 1.065 81 N HN 0.498 nan 8.380 nan 0.000 0.461 82 H N 0.559 119.607 119.070 -0.038 0.000 2.544 82 H HA 0.245 4.801 4.556 -0.001 0.000 0.342 82 H C 0.345 175.671 175.328 -0.002 0.000 1.185 82 H CA -0.811 55.227 56.048 -0.017 0.000 1.264 82 H CB 1.971 31.721 29.762 -0.020 0.000 1.607 82 H HN 0.318 nan 8.280 nan 0.000 0.550 83 R N 1.295 121.860 120.500 0.108 0.000 2.590 83 R HA 0.051 4.390 4.340 -0.001 0.000 0.274 83 R C 0.147 176.498 176.300 0.086 0.000 1.061 83 R CA 0.322 56.468 56.100 0.075 0.000 1.081 83 R CB 0.454 30.790 30.300 0.060 0.000 0.984 83 R HN 0.663 nan 8.270 nan 0.000 0.448 84 M N 2.917 122.552 119.600 0.058 0.000 2.410 84 M HA 0.044 4.524 4.480 -0.001 0.000 0.376 84 M C 0.185 176.505 176.300 0.033 0.000 1.051 84 M CA -0.170 55.158 55.300 0.046 0.000 0.949 84 M CB 0.961 33.581 32.600 0.032 0.000 1.577 84 M HN 0.661 nan 8.290 nan 0.000 0.560 85 D N 0.042 120.461 120.400 0.032 0.000 2.355 85 D HA 0.085 4.724 4.640 -0.001 0.000 0.218 85 D C 0.979 177.292 176.300 0.022 0.000 1.004 85 D CA 0.747 54.760 54.000 0.022 0.000 0.880 85 D CB 0.572 41.383 40.800 0.017 0.000 0.911 85 D HN 0.366 nan 8.370 nan 0.000 0.528 86 G N 0.210 109.031 108.800 0.034 0.000 3.400 86 G HA2 0.234 4.194 3.960 -0.001 0.000 0.167 86 G HA3 0.234 4.194 3.960 -0.001 0.000 0.167 86 G C -1.017 173.917 174.900 0.057 0.000 1.196 86 G CA -0.093 45.028 45.100 0.035 0.000 1.174 86 G HN 0.178 nan 8.290 nan 0.000 0.681 87 S N 0.118 115.869 115.700 0.084 0.000 2.576 87 S HA 0.386 4.855 4.470 -0.001 0.000 0.276 87 S C 1.547 176.232 174.600 0.143 0.000 1.339 87 S CA 0.753 59.025 58.200 0.119 0.000 1.039 87 S CB 0.907 64.215 63.200 0.180 0.000 0.902 87 S HN 1.015 nan 8.310 nan 0.000 0.516 88 T N 2.278 116.916 114.554 0.141 0.000 3.107 88 T HA 0.133 4.483 4.350 -0.001 0.000 0.249 88 T C 0.321 175.163 174.700 0.236 0.000 1.096 88 T CA -0.096 62.111 62.100 0.179 0.000 1.012 88 T CB -0.522 68.419 68.868 0.123 0.000 0.977 88 T HN 0.623 nan 8.240 nan 0.000 0.527 89 Y N 3.672 123.976 120.300 0.007 0.000 2.496 89 Y HA 0.320 4.870 4.550 -0.001 0.000 0.334 89 Y C -2.306 173.492 175.900 -0.170 0.000 1.080 89 Y CA -2.663 55.343 58.100 -0.156 0.000 1.355 89 Y CB 0.899 39.054 38.460 -0.508 0.000 1.193 89 Y HN 0.060 nan 8.280 nan 0.000 0.523 90 P HA 0.082 nan 4.420 nan 0.000 0.230 90 P C 0.043 177.285 177.300 -0.097 0.000 1.791 90 P CA 0.341 63.287 63.100 -0.257 0.000 1.020 90 P CB -0.511 30.980 31.700 -0.347 0.000 1.977 91 F N 1.467 121.486 119.950 0.115 0.000 2.115 91 F HA -0.328 4.198 4.527 -0.001 0.000 0.300 91 F C 2.364 178.475 175.800 0.518 0.000 1.092 91 F CA 1.751 59.957 58.000 0.344 0.000 1.245 91 F CB -1.029 37.902 39.000 -0.115 0.000 0.995 91 F HN 0.253 nan 8.300 nan 0.000 0.481 92 N N 1.551 120.522 118.700 0.452 0.000 2.137 92 N HA -0.231 4.509 4.740 -0.001 0.000 0.190 92 N C 1.670 177.299 175.510 0.199 0.000 1.017 92 N CA 1.950 55.189 53.050 0.315 0.000 0.859 92 N CB -1.155 37.434 38.487 0.169 0.000 1.002 92 N HN 0.367 nan 8.380 nan 0.000 0.428 93 L N -0.953 120.289 121.223 0.033 0.000 2.191 93 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 93 L C 1.808 178.550 176.870 -0.213 0.000 1.103 93 L CA 1.085 55.807 54.840 -0.196 0.000 0.769 93 L CB -0.608 41.173 42.059 -0.462 0.000 0.908 93 L HN -0.007 nan 8.230 nan 0.000 0.438 94 F N 0.124 120.152 119.950 0.130 0.000 2.748 94 F HA 0.165 4.692 4.527 -0.001 0.000 0.299 94 F C 1.953 177.774 175.800 0.034 0.000 1.154 94 F CA 0.487 58.538 58.000 0.085 0.000 1.446 94 F CB -0.705 38.370 39.000 0.126 0.000 1.112 94 F HN 0.196 nan 8.300 nan 0.000 0.584 95 G N 0.882 109.816 108.800 0.225 0.000 2.582 95 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.288 95 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.288 95 G C 0.460 175.395 174.900 0.059 0.000 1.247 95 G CA 0.091 45.267 45.100 0.128 0.000 0.972 95 G HN 0.348 nan 8.290 nan 0.000 0.557 96 N N 0.429 119.128 118.700 -0.002 0.000 2.708 96 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 96 N C 1.593 177.068 175.510 -0.059 0.000 1.097 96 N CA 2.859 55.870 53.050 -0.065 0.000 0.710 96 N CB -1.403 36.994 38.487 -0.150 0.000 1.032 96 N HN 2.535 nan 8.380 nan 0.000 0.551 97 G N -1.712 107.110 108.800 0.037 0.000 2.339 97 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.209 97 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.209 97 G C 0.487 175.537 174.900 0.249 0.000 1.015 97 G CA 0.206 45.366 45.100 0.100 0.000 0.635 97 G HN 0.243 nan 8.290 nan 0.000 0.499 98 W N 3.127 124.487 121.300 0.100 0.000 2.961 98 W HA 0.235 4.895 4.660 0.000 0.000 0.240 98 W C 2.259 178.845 176.519 0.111 0.000 1.305 98 W CA 0.891 58.350 57.345 0.190 0.000 1.465 98 W CB -0.183 29.504 29.460 0.378 0.000 1.135 98 W HN 0.691 nan 8.180 nan 0.000 0.688 99 E N 0.202 120.545 120.200 0.238 0.000 2.338 99 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 99 E C 1.893 178.515 176.600 0.038 0.000 1.007 99 E CA 1.626 58.103 56.400 0.128 0.000 0.849 99 E CB -0.744 29.001 29.700 0.074 0.000 0.774 99 E HN 0.283 nan 8.360 nan 0.000 0.506 100 K N 1.370 121.728 120.400 -0.070 0.000 2.486 100 K HA -0.040 4.279 4.320 -0.001 0.000 0.194 100 K C 1.129 177.610 176.600 -0.198 0.000 1.033 100 K CA 0.845 57.032 56.287 -0.167 0.000 1.004 100 K CB -0.907 31.445 32.500 -0.246 0.000 0.798 100 K HN 0.312 nan 8.250 nan 0.000 0.495 101 H N -0.561 118.544 119.070 0.057 0.000 2.640 101 H HA 0.279 4.834 4.556 -0.001 0.000 0.312 101 H C -0.343 175.008 175.328 0.040 0.000 1.110 101 H CA -0.433 55.625 56.048 0.016 0.000 1.098 101 H CB -0.408 29.334 29.762 -0.034 0.000 1.485 101 H HN 0.413 nan 8.280 nan 0.000 0.526 102 M N 2.301 121.965 119.600 0.107 0.000 2.120 102 M HA 0.276 4.755 4.480 -0.001 0.000 0.354 102 M C -2.180 174.152 176.300 0.053 0.000 1.287 102 M CA -1.507 53.838 55.300 0.075 0.000 1.103 102 M CB 0.855 33.480 32.600 0.041 0.000 1.623 102 M HN -0.070 nan 8.290 nan 0.000 0.471 103 P HA -0.057 nan 4.420 nan 0.000 0.264 103 P C -1.188 176.128 177.300 0.026 0.000 1.173 103 P CA 0.532 63.654 63.100 0.036 0.000 0.761 103 P CB 0.307 32.024 31.700 0.027 0.000 0.794 104 K N 1.642 122.056 120.400 0.023 0.000 2.102 104 K HA 0.199 4.519 4.320 -0.001 0.000 0.244 104 K C 1.512 178.121 176.600 0.015 0.000 1.021 104 K CA -0.714 55.583 56.287 0.017 0.000 0.913 104 K CB 0.288 32.797 32.500 0.015 0.000 1.062 104 K HN 0.291 nan 8.250 nan 0.000 0.485 105 L N 1.013 122.244 121.223 0.012 0.000 2.137 105 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 105 L C 1.392 178.271 176.870 0.014 0.000 1.085 105 L CA 1.473 56.321 54.840 0.013 0.000 0.760 105 L CB -0.520 41.545 42.059 0.010 0.000 0.893 105 L HN 0.753 nan 8.230 nan 0.000 0.434 106 D N -2.399 118.009 120.400 0.013 0.000 2.424 106 D HA -0.043 4.596 4.640 -0.001 0.000 0.220 106 D C 1.224 177.533 176.300 0.014 0.000 1.150 106 D CA 0.023 54.031 54.000 0.013 0.000 0.831 106 D CB 0.040 40.846 40.800 0.010 0.000 0.981 106 D HN 0.305 nan 8.370 nan 0.000 0.500 107 Q N 0.002 119.812 119.800 0.017 0.000 2.219 107 Q HA 0.330 4.670 4.340 -0.001 0.000 0.209 107 Q C 0.069 176.082 176.000 0.023 0.000 0.854 107 Q CA 0.002 55.817 55.803 0.020 0.000 0.960 107 Q CB 1.271 30.022 28.738 0.022 0.000 1.116 107 Q HN 0.263 nan 8.270 nan 0.000 0.500 108 L N 2.288 123.524 121.223 0.021 0.000 2.488 108 L HA 0.395 4.734 4.340 -0.001 0.000 0.250 108 L C -2.417 174.466 176.870 0.021 0.000 1.280 108 L CA -1.704 53.150 54.840 0.024 0.000 0.929 108 L CB 1.143 43.217 42.059 0.025 0.000 1.200 108 L HN -0.057 nan 8.230 nan 0.000 0.495 109 P HA 0.116 nan 4.420 nan 0.000 0.267 109 P C -0.619 176.689 177.300 0.013 0.000 1.195 109 P CA 0.392 63.500 63.100 0.014 0.000 0.773 109 P CB 0.793 32.500 31.700 0.011 0.000 0.837 110 I N 0.261 120.837 120.570 0.010 0.000 2.545 110 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 110 I C 1.252 177.369 176.117 0.000 0.000 1.040 110 I CA -0.706 60.599 61.300 0.009 0.000 1.068 110 I CB 2.054 40.064 38.000 0.015 0.000 1.251 110 I HN 0.188 nan 8.210 nan 0.000 0.424 111 K N 4.069 124.465 120.400 -0.007 0.000 2.487 111 K HA 0.565 4.884 4.320 -0.001 0.000 0.192 111 K C 0.806 177.397 176.600 -0.015 0.000 1.027 111 K CA 0.580 56.858 56.287 -0.014 0.000 1.054 111 K CB -0.642 31.844 32.500 -0.024 0.000 0.824 111 K HN 1.221 nan 8.250 nan 0.000 0.510 112 G N 0.082 108.876 108.800 -0.010 0.000 2.526 112 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.250 112 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.250 112 G C -1.497 173.393 174.900 -0.016 0.000 1.289 112 G CA -0.248 44.846 45.100 -0.009 0.000 0.947 112 G HN 0.336 nan 8.290 nan 0.000 0.517 113 D N -0.103 120.287 120.400 -0.016 0.000 2.348 113 D HA 0.593 5.232 4.640 -0.001 0.000 0.249 113 D C 0.238 176.513 176.300 -0.042 0.000 1.110 113 D CA 0.258 54.243 54.000 -0.024 0.000 0.967 113 D CB 1.110 41.903 40.800 -0.012 0.000 1.139 113 D HN 0.395 nan 8.370 nan 0.000 0.466 114 T N 1.091 115.609 114.554 -0.061 0.000 2.770 114 T HA 0.484 4.834 4.350 -0.001 0.000 0.297 114 T C 0.138 174.803 174.700 -0.059 0.000 0.997 114 T CA -0.432 61.627 62.100 -0.069 0.000 0.949 114 T CB 0.060 68.870 68.868 -0.098 0.000 0.941 114 T HN 0.132 nan 8.240 nan 0.000 0.457 115 I N 4.785 125.324 120.570 -0.052 0.000 2.411 115 I HA 0.461 4.631 4.170 -0.001 0.000 0.284 115 I C -0.332 175.747 176.117 -0.064 0.000 1.012 115 I CA -0.737 60.532 61.300 -0.052 0.000 1.119 115 I CB 1.457 39.431 38.000 -0.043 0.000 1.261 115 I HN 0.432 nan 8.210 nan 0.000 0.448 116 I N 5.033 125.560 120.570 -0.072 0.000 2.359 116 I HA 0.407 4.576 4.170 -0.001 0.000 0.294 116 I C 1.129 177.171 176.117 -0.126 0.000 0.987 116 I CA -0.241 61.005 61.300 -0.090 0.000 1.225 116 I CB 1.690 39.644 38.000 -0.077 0.000 1.366 116 I HN 0.642 nan 8.210 nan 0.000 0.466 117 G N 4.829 113.533 108.800 -0.161 0.000 2.486 117 G HA2 0.146 4.106 3.960 -0.001 0.000 0.272 117 G HA3 0.146 4.106 3.960 -0.001 0.000 0.272 117 G C -0.322 174.367 174.900 -0.353 0.000 1.426 117 G CA -0.508 44.449 45.100 -0.239 0.000 1.058 117 G HN 0.686 nan 8.290 nan 0.000 0.531 118 N N -0.542 117.795 118.700 -0.604 0.000 2.487 118 N HA 0.379 5.118 4.740 -0.001 0.000 0.292 118 N C -0.406 174.609 175.510 -0.825 0.000 1.108 118 N CA -0.216 52.298 53.050 -0.894 0.000 0.956 118 N CB 1.327 38.709 38.487 -1.842 0.000 1.176 118 N HN 0.518 nan 8.380 nan 0.000 0.484 119 D N -0.103 119.993 120.400 -0.506 0.000 2.772 119 D HA -0.170 4.469 4.640 -0.001 0.000 0.233 119 D C -1.160 175.076 176.300 -0.106 0.000 1.143 119 D CA 0.477 54.365 54.000 -0.187 0.000 0.700 119 D CB -0.714 40.008 40.800 -0.129 0.000 1.076 119 D HN 0.213 nan 8.370 nan 0.000 0.430 120 V N 0.208 120.060 119.914 -0.103 0.000 2.483 120 V HA 0.695 4.814 4.120 -0.001 0.000 0.295 120 V C -0.797 175.359 176.094 0.104 0.000 1.035 120 V CA -0.828 61.450 62.300 -0.037 0.000 0.896 120 V CB 1.656 33.413 31.823 -0.111 0.000 0.986 120 V HN 0.272 nan 8.190 nan 0.000 0.447 121 W N 7.986 129.247 121.300 -0.065 0.000 2.294 121 W HA 0.679 5.339 4.660 -0.001 0.000 0.314 121 W C -1.067 175.421 176.519 -0.052 0.000 1.044 121 W CA -1.961 55.356 57.345 -0.047 0.000 1.284 121 W CB 0.804 30.263 29.460 -0.003 0.000 1.231 121 W HN 0.552 nan 8.180 nan 0.000 0.419 122 I N 7.231 127.848 120.570 0.078 0.000 2.339 122 I HA 0.371 4.541 4.170 -0.001 0.000 0.290 122 I C 1.278 177.317 176.117 -0.130 0.000 0.994 122 I CA -0.864 60.364 61.300 -0.120 0.000 1.191 122 I CB 0.809 38.788 38.000 -0.035 0.000 1.343 122 I HN 0.578 nan 8.210 nan 0.000 0.458 123 G N 4.957 113.564 108.800 -0.323 0.000 2.684 123 G HA2 0.069 4.028 3.960 -0.001 0.000 0.255 123 G HA3 0.069 4.028 3.960 -0.001 0.000 0.255 123 G C -0.139 174.754 174.900 -0.011 0.000 1.219 123 G CA -0.514 44.474 45.100 -0.187 0.000 0.901 123 G HN 0.696 nan 8.290 nan 0.000 0.548 124 K N -0.008 120.415 120.400 0.039 0.000 2.401 124 K HA 0.056 4.375 4.320 -0.001 0.000 0.278 124 K C -0.116 176.508 176.600 0.040 0.000 1.018 124 K CA 0.259 56.584 56.287 0.063 0.000 0.981 124 K CB 0.198 32.740 32.500 0.069 0.000 0.933 124 K HN 0.510 nan 8.250 nan 0.000 0.477 125 D N 0.766 121.205 120.400 0.064 0.000 2.983 125 D HA -0.160 4.480 4.640 -0.001 0.000 0.225 125 D C -0.464 175.852 176.300 0.027 0.000 1.174 125 D CA 0.687 54.717 54.000 0.051 0.000 0.831 125 D CB -1.247 39.575 40.800 0.036 0.000 1.104 125 D HN 0.231 nan 8.370 nan 0.000 0.421 126 V N 0.692 120.619 119.914 0.021 0.000 2.614 126 V HA 0.211 4.331 4.120 -0.001 0.000 0.291 126 V C 0.908 177.005 176.094 0.005 0.000 1.049 126 V CA -0.328 61.969 62.300 -0.006 0.000 1.038 126 V CB 1.888 33.692 31.823 -0.031 0.000 0.980 126 V HN -0.045 nan 8.190 nan 0.000 0.481 127 V N 5.828 125.735 119.914 -0.011 0.000 2.459 127 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 127 V C -0.152 175.926 176.094 -0.026 0.000 1.029 127 V CA -0.601 61.692 62.300 -0.012 0.000 0.874 127 V CB 1.772 33.588 31.823 -0.012 0.000 0.985 127 V HN 0.557 nan 8.190 nan 0.000 0.438 128 I N 5.521 126.074 120.570 -0.030 0.000 2.330 128 I HA 0.393 4.563 4.170 -0.001 0.000 0.289 128 I C 0.005 176.091 176.117 -0.051 0.000 1.001 128 I CA -0.393 60.882 61.300 -0.042 0.000 1.193 128 I CB 1.612 39.587 38.000 -0.042 0.000 1.345 128 I HN 0.470 nan 8.210 nan 0.000 0.461 129 M N 7.635 127.203 119.600 -0.053 0.000 2.202 129 M HA 0.371 4.851 4.480 -0.001 0.000 0.316 129 M C -2.185 174.076 176.300 -0.065 0.000 1.138 129 M CA -2.650 52.614 55.300 -0.061 0.000 1.151 129 M CB -0.392 32.174 32.600 -0.057 0.000 1.422 129 M HN 0.124 nan 8.290 nan 0.000 0.471 130 P HA 0.181 nan 4.420 nan 0.000 0.265 130 P C 0.727 177.993 177.300 -0.057 0.000 1.193 130 P CA 0.830 63.888 63.100 -0.071 0.000 0.765 130 P CB 0.343 32.000 31.700 -0.071 0.000 0.823 131 G N 1.160 109.926 108.800 -0.056 0.000 2.179 131 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 131 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 131 G C 0.210 175.085 174.900 -0.041 0.000 0.977 131 G CA 0.150 45.224 45.100 -0.043 0.000 0.641 131 G HN 0.720 nan 8.290 nan 0.000 0.533 132 V N -2.004 117.882 119.914 -0.047 0.000 2.924 132 V HA 0.816 4.935 4.120 -0.001 0.000 0.305 132 V C 0.152 176.219 176.094 -0.045 0.000 1.073 132 V CA -0.612 61.662 62.300 -0.044 0.000 1.098 132 V CB 1.593 33.388 31.823 -0.047 0.000 1.000 132 V HN 0.223 nan 8.190 nan 0.000 0.484 133 K N 4.358 124.733 120.400 -0.041 0.000 2.376 133 K HA 0.711 5.031 4.320 -0.001 0.000 0.257 133 K C -0.978 175.593 176.600 -0.048 0.000 0.939 133 K CA -0.274 55.987 56.287 -0.042 0.000 0.809 133 K CB 1.779 34.260 32.500 -0.032 0.000 1.121 133 K HN 0.790 nan 8.250 nan 0.000 0.425 134 I N 2.551 123.085 120.570 -0.061 0.000 2.382 134 I HA 0.368 4.538 4.170 -0.001 0.000 0.286 134 I C 0.728 176.791 176.117 -0.089 0.000 1.002 134 I CA -0.911 60.346 61.300 -0.072 0.000 1.135 134 I CB 1.954 39.905 38.000 -0.081 0.000 1.288 134 I HN 0.636 nan 8.210 nan 0.000 0.448 135 G N 4.331 113.085 108.800 -0.078 0.000 2.636 135 G HA2 0.105 4.065 3.960 -0.001 0.000 0.246 135 G HA3 0.105 4.065 3.960 -0.001 0.000 0.246 135 G C -0.172 174.627 174.900 -0.169 0.000 1.216 135 G CA -0.461 44.588 45.100 -0.085 0.000 0.854 135 G HN 0.558 nan 8.290 nan 0.000 0.572 136 D N -0.377 119.904 120.400 -0.200 0.000 2.443 136 D HA 0.236 4.875 4.640 -0.001 0.000 0.234 136 D C 1.535 177.455 176.300 -0.634 0.000 1.172 136 D CA 1.583 55.349 54.000 -0.389 0.000 0.878 136 D CB 0.517 41.154 40.800 -0.270 0.000 1.204 136 D HN 0.858 nan 8.370 nan 0.000 0.453 137 G N 0.260 108.617 108.800 -0.738 0.000 2.233 137 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.270 137 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.270 137 G C 0.404 175.011 174.900 -0.490 0.000 1.011 137 G CA 0.616 45.176 45.100 -0.900 0.000 0.762 137 G HN 0.790 nan 8.290 nan 0.000 0.511 138 A N -0.610 122.040 122.820 -0.284 0.000 2.316 138 A HA 0.794 5.114 4.320 -0.001 0.000 0.284 138 A C 0.258 177.803 177.584 -0.065 0.000 1.115 138 A CA -0.411 51.547 52.037 -0.132 0.000 0.812 138 A CB 0.739 19.669 19.000 -0.117 0.000 1.064 138 A HN 0.695 nan 8.150 nan 0.000 0.489 139 I N 2.216 122.752 120.570 -0.056 0.000 2.406 139 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 139 I C -0.852 175.139 176.117 -0.210 0.000 0.999 139 I CA -0.700 60.537 61.300 -0.105 0.000 1.124 139 I CB 1.942 39.915 38.000 -0.046 0.000 1.289 139 I HN 0.268 nan 8.210 nan 0.000 0.441 140 V N 5.984 125.715 119.914 -0.305 0.000 2.347 140 V HA 0.473 4.593 4.120 -0.001 0.000 0.280 140 V C 0.654 176.518 176.094 -0.382 0.000 1.021 140 V CA -0.695 61.441 62.300 -0.273 0.000 0.847 140 V CB 1.409 33.116 31.823 -0.193 0.000 0.990 140 V HN 0.859 nan 8.190 nan 0.000 0.444 141 A N 4.374 127.017 122.820 -0.295 0.000 2.483 141 A HA 0.626 4.946 4.320 -0.001 0.000 0.238 141 A C 0.895 178.349 177.584 -0.217 0.000 1.070 141 A CA 0.419 52.287 52.037 -0.281 0.000 0.770 141 A CB 0.197 19.090 19.000 -0.177 0.000 1.008 141 A HN 1.426 nan 8.150 nan 0.000 0.497 142 A N 2.017 124.724 122.820 -0.189 0.000 2.483 142 A HA 0.392 4.712 4.320 -0.001 0.000 0.238 142 A C 1.054 178.598 177.584 -0.067 0.000 1.070 142 A CA 0.458 52.432 52.037 -0.104 0.000 0.770 142 A CB -0.299 18.669 19.000 -0.052 0.000 1.008 142 A HN 1.283 nan 8.150 nan 0.000 0.497 143 N N -0.527 118.149 118.700 -0.041 0.000 2.909 143 N HA -0.152 4.587 4.740 -0.001 0.000 0.242 143 N C 0.031 175.519 175.510 -0.036 0.000 0.975 143 N CA 1.198 54.232 53.050 -0.027 0.000 0.921 143 N CB -1.480 36.995 38.487 -0.020 0.000 1.112 143 N HN 0.630 nan 8.380 nan 0.000 0.581 144 S N 0.349 116.016 115.700 -0.054 0.000 2.593 144 S HA 0.382 4.851 4.470 -0.001 0.000 0.269 144 S C 0.661 175.235 174.600 -0.044 0.000 1.334 144 S CA -0.275 57.891 58.200 -0.056 0.000 1.015 144 S CB 2.277 65.431 63.200 -0.077 0.000 0.912 144 S HN 0.116 nan 8.310 nan 0.000 0.541 145 V N 3.021 122.910 119.914 -0.042 0.000 2.340 145 V HA 0.226 4.346 4.120 -0.001 0.000 0.277 145 V C -0.525 175.544 176.094 -0.041 0.000 1.017 145 V CA -0.648 61.629 62.300 -0.037 0.000 0.820 145 V CB 1.277 33.081 31.823 -0.032 0.000 1.028 145 V HN 0.672 nan 8.190 nan 0.000 0.436 146 V N 6.154 126.042 119.914 -0.045 0.000 2.405 146 V HA 0.139 4.259 4.120 -0.001 0.000 0.264 146 V C 1.075 177.142 176.094 -0.044 0.000 1.048 146 V CA 0.356 62.629 62.300 -0.046 0.000 0.966 146 V CB 1.206 32.999 31.823 -0.051 0.000 1.015 146 V HN 0.770 nan 8.190 nan 0.000 0.477 147 V N 2.127 122.017 119.914 -0.040 0.000 3.379 147 V HA 0.311 4.431 4.120 -0.001 0.000 0.249 147 V C 0.641 176.714 176.094 -0.036 0.000 1.184 147 V CA 0.343 62.620 62.300 -0.039 0.000 1.106 147 V CB -0.307 31.494 31.823 -0.037 0.000 0.826 147 V HN 0.811 nan 8.190 nan 0.000 0.465 148 K N 0.238 120.617 120.400 -0.034 0.000 2.350 148 K HA 0.546 4.865 4.320 -0.001 0.000 0.241 148 K C -1.328 175.253 176.600 -0.032 0.000 0.994 148 K CA -0.845 55.425 56.287 -0.030 0.000 0.839 148 K CB 1.487 33.972 32.500 -0.025 0.000 1.244 148 K HN -0.005 nan 8.250 nan 0.000 0.443 149 D N 0.908 121.291 120.400 -0.028 0.000 2.390 149 D HA 0.146 4.785 4.640 -0.001 0.000 0.236 149 D C -0.169 176.114 176.300 -0.028 0.000 1.189 149 D CA 0.334 54.316 54.000 -0.028 0.000 0.887 149 D CB 0.439 41.226 40.800 -0.022 0.000 1.198 149 D HN 0.389 nan 8.370 nan 0.000 0.444 150 I N 0.788 121.338 120.570 -0.032 0.000 2.498 150 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 150 I C 0.211 176.314 176.117 -0.023 0.000 1.032 150 I CA -0.999 60.282 61.300 -0.031 0.000 1.073 150 I CB 1.862 39.834 38.000 -0.046 0.000 1.251 150 I HN 0.302 nan 8.210 nan 0.000 0.426 151 A N 7.432 130.248 122.820 -0.005 0.000 2.346 151 A HA 0.577 4.896 4.320 -0.001 0.000 0.252 151 A C -2.465 175.133 177.584 0.024 0.000 1.089 151 A CA -1.151 50.895 52.037 0.016 0.000 0.797 151 A CB -0.437 18.582 19.000 0.033 0.000 1.047 151 A HN 0.413 nan 8.150 nan 0.000 0.494 152 P HA 0.165 nan 4.420 nan 0.000 0.266 152 P C -0.795 176.628 177.300 0.205 0.000 1.195 152 P CA 0.685 63.840 63.100 0.092 0.000 0.768 152 P CB -0.158 31.662 31.700 0.200 0.000 0.838 153 Y N -0.858 119.493 120.300 0.086 0.000 3.225 153 Y HA -0.228 4.321 4.550 -0.001 0.000 0.211 153 Y C 0.504 176.421 175.900 0.028 0.000 1.223 153 Y CA 0.388 58.551 58.100 0.105 0.000 1.284 153 Y CB -1.620 36.972 38.460 0.220 0.000 1.367 153 Y HN 0.321 nan 8.280 nan 0.000 0.566 154 M N 0.272 119.916 119.600 0.074 0.000 2.664 154 M HA 0.538 5.018 4.480 -0.001 0.000 0.314 154 M C -0.502 175.787 176.300 -0.019 0.000 1.200 154 M CA -1.134 54.181 55.300 0.025 0.000 0.916 154 M CB 1.808 34.417 32.600 0.015 0.000 1.717 154 M HN 0.161 nan 8.290 nan 0.000 0.470 155 L N 2.035 123.237 121.223 -0.035 0.000 2.287 155 L HA 0.818 5.157 4.340 -0.001 0.000 0.287 155 L C -0.936 175.895 176.870 -0.065 0.000 1.022 155 L CA -0.052 54.752 54.840 -0.061 0.000 0.814 155 L CB 0.987 43.009 42.059 -0.061 0.000 1.217 155 L HN 0.808 nan 8.230 nan 0.000 0.420 156 A N 3.232 126.000 122.820 -0.086 0.000 2.435 156 A HA 0.996 5.316 4.320 -0.001 0.000 0.304 156 A C -0.396 177.130 177.584 -0.097 0.000 1.064 156 A CA 0.062 52.052 52.037 -0.078 0.000 0.727 156 A CB 1.632 20.592 19.000 -0.067 0.000 1.284 156 A HN 1.023 nan 8.150 nan 0.000 0.415 157 G N -0.969 107.784 108.800 -0.079 0.000 2.623 157 G HA2 0.893 4.853 3.960 -0.001 0.000 0.290 157 G HA3 0.893 4.853 3.960 -0.001 0.000 0.290 157 G C -0.104 174.761 174.900 -0.059 0.000 1.437 157 G CA 0.165 45.217 45.100 -0.080 0.000 0.798 157 G HN 2.536 nan 8.290 nan 0.000 0.488 158 G N -0.818 107.950 108.800 -0.054 0.000 2.525 158 G HA2 0.218 4.178 3.960 -0.001 0.000 0.685 158 G HA3 0.218 4.178 3.960 -0.001 0.000 0.685 158 G C -0.754 174.123 174.900 -0.038 0.000 1.290 158 G CA -0.049 45.026 45.100 -0.041 0.000 0.915 158 G HN 1.391 nan 8.290 nan 0.000 0.548 159 N N 0.899 119.580 118.700 -0.031 0.000 2.607 159 N HA 0.491 5.230 4.740 -0.001 0.000 0.271 159 N C -2.131 173.363 175.510 -0.026 0.000 1.142 159 N CA -1.055 51.977 53.050 -0.029 0.000 0.810 159 N CB 1.502 39.973 38.487 -0.026 0.000 1.306 159 N HN 0.659 nan 8.380 nan 0.000 0.536 160 P HA 0.226 nan 4.420 nan 0.000 0.274 160 P C -0.516 176.764 177.300 -0.033 0.000 1.231 160 P CA -0.431 62.651 63.100 -0.031 0.000 0.790 160 P CB 1.031 32.714 31.700 -0.029 0.000 0.951 161 A N 2.621 125.418 122.820 -0.038 0.000 2.462 161 A HA 0.260 4.579 4.320 -0.001 0.000 0.243 161 A C 0.090 177.651 177.584 -0.039 0.000 1.076 161 A CA -0.222 51.789 52.037 -0.043 0.000 0.773 161 A CB -0.561 18.408 19.000 -0.053 0.000 1.010 161 A HN 0.720 nan 8.150 nan 0.000 0.493 162 N N 0.854 119.531 118.700 -0.039 0.000 2.229 162 N HA 0.328 5.067 4.740 -0.001 0.000 0.298 162 N C -1.407 174.082 175.510 -0.035 0.000 1.114 162 N CA -0.741 52.290 53.050 -0.033 0.000 0.776 162 N CB 1.776 40.247 38.487 -0.027 0.000 1.501 162 N HN 0.722 nan 8.380 nan 0.000 0.474 163 E N 1.354 121.537 120.200 -0.029 0.000 2.351 163 E HA 0.062 4.412 4.350 -0.001 0.000 0.266 163 E C 0.349 176.934 176.600 -0.026 0.000 1.031 163 E CA 0.220 56.604 56.400 -0.028 0.000 0.911 163 E CB 1.007 30.696 29.700 -0.018 0.000 0.986 163 E HN 0.506 nan 8.360 nan 0.000 0.446 164 I N 2.600 123.151 120.570 -0.032 0.000 2.810 164 I HA 0.015 4.184 4.170 -0.001 0.000 0.262 164 I C 0.787 176.889 176.117 -0.025 0.000 1.131 164 I CA 0.504 61.786 61.300 -0.029 0.000 1.453 164 I CB 0.350 38.328 38.000 -0.037 0.000 1.161 164 I HN 0.347 nan 8.210 nan 0.000 0.444 165 K N 0.668 121.050 120.400 -0.029 0.000 2.568 165 K HA 0.260 4.580 4.320 -0.001 0.000 0.273 165 K C -1.131 175.450 176.600 -0.031 0.000 0.951 165 K CA -0.631 55.639 56.287 -0.029 0.000 0.854 165 K CB 1.791 34.269 32.500 -0.037 0.000 1.424 165 K HN -0.152 nan 8.250 nan 0.000 0.427 166 Q N 3.495 123.280 119.800 -0.025 0.000 2.322 166 Q HA 0.218 4.557 4.340 -0.001 0.000 0.256 166 Q C 0.267 176.212 176.000 -0.092 0.000 0.960 166 Q CA -0.272 55.520 55.803 -0.018 0.000 0.934 166 Q CB 0.913 29.660 28.738 0.015 0.000 1.200 166 Q HN 0.658 nan 8.270 nan 0.000 0.435 167 R N 2.663 123.057 120.500 -0.175 0.000 2.103 167 R HA -0.114 4.226 4.340 -0.001 0.000 0.242 167 R C -0.078 175.736 176.300 -0.811 0.000 1.142 167 R CA 1.397 57.167 56.100 -0.550 0.000 0.960 167 R CB 0.017 29.888 30.300 -0.715 0.000 0.858 167 R HN 0.418 nan 8.270 nan 0.000 0.439 168 F N -0.388 119.589 119.950 0.046 0.000 2.790 168 F HA 0.194 4.720 4.527 -0.001 0.000 0.337 168 F C -0.123 175.675 175.800 -0.003 0.000 1.163 168 F CA -1.851 56.150 58.000 0.001 0.000 0.997 168 F CB 0.267 39.235 39.000 -0.053 0.000 1.437 168 F HN -0.098 nan 8.300 nan 0.000 0.512 169 D N -0.241 120.281 120.400 0.203 0.000 2.354 169 D HA 0.115 4.754 4.640 -0.001 0.000 0.247 169 D C 0.744 177.092 176.300 0.080 0.000 1.138 169 D CA -0.355 53.707 54.000 0.102 0.000 0.958 169 D CB 0.557 41.398 40.800 0.069 0.000 1.144 169 D HN 0.307 nan 8.370 nan 0.000 0.458 170 Q N -0.045 119.788 119.800 0.054 0.000 2.045 170 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 170 Q C 1.360 177.373 176.000 0.022 0.000 0.991 170 Q CA 1.784 57.612 55.803 0.042 0.000 0.851 170 Q CB -0.474 28.285 28.738 0.035 0.000 0.911 170 Q HN 0.664 nan 8.270 nan 0.000 0.418 171 D N -0.452 119.954 120.400 0.012 0.000 2.133 171 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 171 D C 1.664 177.944 176.300 -0.033 0.000 0.997 171 D CA 1.753 55.749 54.000 -0.006 0.000 0.840 171 D CB -0.003 40.793 40.800 -0.007 0.000 0.947 171 D HN 0.226 nan 8.370 nan 0.000 0.452 172 T N 0.521 115.047 114.554 -0.047 0.000 2.674 172 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 172 T C 2.201 176.800 174.700 -0.168 0.000 1.039 172 T CA 1.184 63.208 62.100 -0.126 0.000 1.150 172 T CB -0.264 68.508 68.868 -0.161 0.000 0.864 172 T HN 0.210 nan 8.240 nan 0.000 0.427 173 I N 1.577 122.078 120.570 -0.116 0.000 2.163 173 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 173 I C 2.430 178.520 176.117 -0.044 0.000 1.085 173 I CA 1.149 62.370 61.300 -0.131 0.000 1.347 173 I CB -0.541 37.471 38.000 0.020 0.000 1.044 173 I HN 0.186 nan 8.210 nan 0.000 0.408 174 N N 0.801 119.494 118.700 -0.011 0.000 2.104 174 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 174 N C 1.860 177.363 175.510 -0.011 0.000 1.024 174 N CA 1.365 54.419 53.050 0.007 0.000 0.853 174 N CB -0.343 38.150 38.487 0.009 0.000 1.008 174 N HN 0.473 nan 8.380 nan 0.000 0.424 175 Q N 0.099 119.873 119.800 -0.043 0.000 2.046 175 Q HA 0.002 4.342 4.340 -0.001 0.000 0.200 175 Q C 2.209 178.168 176.000 -0.067 0.000 0.975 175 Q CA 0.807 56.579 55.803 -0.051 0.000 0.836 175 Q CB -0.148 28.550 28.738 -0.066 0.000 0.896 175 Q HN 0.349 nan 8.270 nan 0.000 0.428 176 L N 0.403 121.565 121.223 -0.101 0.000 2.042 176 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 176 L C 2.220 179.067 176.870 -0.037 0.000 1.076 176 L CA 0.995 55.780 54.840 -0.093 0.000 0.749 176 L CB -0.333 41.628 42.059 -0.163 0.000 0.893 176 L HN 0.274 nan 8.230 nan 0.000 0.432 177 L N -0.551 120.710 121.223 0.063 0.000 2.456 177 L HA -0.177 4.162 4.340 -0.001 0.000 0.224 177 L C 1.913 178.797 176.870 0.023 0.000 1.148 177 L CA 0.595 55.511 54.840 0.128 0.000 0.825 177 L CB -0.363 41.797 42.059 0.168 0.000 0.937 177 L HN 0.308 nan 8.230 nan 0.000 0.450 178 D N 0.283 120.669 120.400 -0.024 0.000 2.262 178 D HA -0.078 4.561 4.640 -0.001 0.000 0.212 178 D C 2.057 178.318 176.300 -0.065 0.000 0.964 178 D CA 0.714 54.698 54.000 -0.027 0.000 0.875 178 D CB 0.309 41.104 40.800 -0.008 0.000 0.996 178 D HN 0.421 nan 8.370 nan 0.000 0.497 179 I N -1.782 118.715 120.570 -0.122 0.000 2.703 179 I HA 0.124 4.294 4.170 -0.001 0.000 0.259 179 I C -0.066 175.808 176.117 -0.406 0.000 1.151 179 I CA 0.109 61.336 61.300 -0.122 0.000 1.470 179 I CB -0.374 37.610 38.000 -0.026 0.000 1.112 179 I HN -0.253 nan 8.210 nan 0.000 0.437 180 K N 2.718 122.667 120.400 -0.751 0.000 4.007 180 K HA -0.195 4.124 4.320 -0.001 0.000 0.279 180 K C 0.608 176.158 176.600 -1.750 0.000 0.919 180 K CA 0.723 56.100 56.287 -1.518 0.000 0.800 180 K CB -1.475 30.515 32.500 -0.850 0.000 1.572 180 K HN 0.838 nan 8.250 nan 0.000 0.443 181 W N 0.601 120.825 121.300 -1.795 0.000 2.364 181 W HA -0.222 4.437 4.660 -0.001 0.000 0.281 181 W C 1.064 176.858 176.519 -1.209 0.000 1.219 181 W CA 1.341 57.480 57.345 -2.010 0.000 1.220 181 W CB -1.093 27.496 29.460 -1.452 0.000 1.127 181 W HN 0.645 nan 8.180 nan 0.000 0.556 182 W N 1.804 122.348 121.300 -1.259 0.000 2.611 182 W HA 0.066 4.725 4.660 -0.001 0.000 0.251 182 W C 1.106 177.439 176.519 -0.311 0.000 1.265 182 W CA 0.821 57.592 57.345 -0.957 0.000 1.295 182 W CB -1.718 27.121 29.460 -1.035 0.000 1.129 182 W HN -0.240 nan 8.180 nan 0.000 0.630 183 N N -0.644 117.894 118.700 -0.270 0.000 2.236 183 N HA -0.014 4.725 4.740 -0.001 0.000 0.196 183 N C -0.127 175.494 175.510 0.185 0.000 1.114 183 N CA 0.044 53.108 53.050 0.023 0.000 0.859 183 N CB -0.257 38.233 38.487 0.004 0.000 0.982 183 N HN 0.006 nan 8.380 nan 0.000 0.493 184 W N 2.201 123.519 121.300 0.031 0.000 2.161 184 W HA 0.312 4.971 4.660 -0.001 0.000 0.344 184 W C -1.874 174.701 176.519 0.094 0.000 1.262 184 W CA -2.320 55.055 57.345 0.050 0.000 1.270 184 W CB -1.015 28.475 29.460 0.049 0.000 1.126 184 W HN -0.104 nan 8.180 nan 0.000 0.598 185 P HA -0.049 nan 4.420 nan 0.000 0.268 185 P C 1.143 178.578 177.300 0.226 0.000 1.204 185 P CA -0.125 63.100 63.100 0.208 0.000 0.768 185 P CB 0.541 32.313 31.700 0.122 0.000 0.842 186 I N 2.790 123.496 120.570 0.227 0.000 2.229 186 I HA -0.322 3.847 4.170 -0.001 0.000 0.250 186 I C 1.300 177.517 176.117 0.167 0.000 1.096 186 I CA 1.937 63.372 61.300 0.226 0.000 1.358 186 I CB -0.479 37.671 38.000 0.250 0.000 1.047 186 I HN 0.312 nan 8.210 nan 0.000 0.422 187 D N 0.158 120.636 120.400 0.129 0.000 2.117 187 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 187 D C 2.324 178.666 176.300 0.070 0.000 0.987 187 D CA 1.643 55.694 54.000 0.086 0.000 0.829 187 D CB -0.204 40.632 40.800 0.059 0.000 0.961 187 D HN 0.428 nan 8.370 nan 0.000 0.460 188 I N 0.567 121.182 120.570 0.074 0.000 2.394 188 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 188 I C 2.315 178.507 176.117 0.126 0.000 1.136 188 I CA 0.476 61.795 61.300 0.031 0.000 1.425 188 I CB -0.075 37.881 38.000 -0.074 0.000 1.079 188 I HN -0.015 nan 8.210 nan 0.000 0.425 189 I N 0.935 121.640 120.570 0.225 0.000 2.179 189 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 189 I C 2.204 178.375 176.117 0.090 0.000 1.088 189 I CA 1.285 62.722 61.300 0.227 0.000 1.357 189 I CB -0.584 37.550 38.000 0.225 0.000 1.051 189 I HN 0.304 nan 8.210 nan 0.000 0.409 190 N N 1.238 119.984 118.700 0.078 0.000 2.192 190 N HA -0.210 4.530 4.740 -0.001 0.000 0.188 190 N C 1.664 177.184 175.510 0.016 0.000 1.013 190 N CA 1.872 54.947 53.050 0.042 0.000 0.863 190 N CB -0.321 38.199 38.487 0.055 0.000 0.990 190 N HN 0.545 nan 8.380 nan 0.000 0.430 191 E N 0.361 120.571 120.200 0.017 0.000 2.476 191 E HA 0.098 4.447 4.350 -0.001 0.000 0.191 191 E C 0.769 177.361 176.600 -0.013 0.000 1.064 191 E CA 0.138 56.535 56.400 -0.005 0.000 0.866 191 E CB -0.418 29.272 29.700 -0.016 0.000 0.952 191 E HN 0.419 nan 8.360 nan 0.000 0.492 192 N N -0.990 117.705 118.700 -0.008 0.000 2.081 192 N HA 0.183 4.923 4.740 -0.001 0.000 0.230 192 N C 1.355 176.800 175.510 -0.108 0.000 1.351 192 N CA 0.034 53.069 53.050 -0.024 0.000 0.840 192 N CB 0.640 39.170 38.487 0.071 0.000 1.189 192 N HN 0.303 nan 8.380 nan 0.000 0.503 193 I N 1.539 122.039 120.570 -0.116 0.000 2.145 193 I HA -0.304 3.865 4.170 -0.001 0.000 0.244 193 I C 1.634 177.644 176.117 -0.178 0.000 1.075 193 I CA 1.557 62.748 61.300 -0.182 0.000 1.332 193 I CB -0.125 37.810 38.000 -0.108 0.000 1.033 193 I HN -0.002 nan 8.210 nan 0.000 0.410 194 D N 1.131 121.463 120.400 -0.113 0.000 2.144 194 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 194 D C 2.402 178.635 176.300 -0.111 0.000 0.978 194 D CA 1.822 55.765 54.000 -0.095 0.000 0.833 194 D CB -0.110 40.653 40.800 -0.062 0.000 0.961 194 D HN 0.403 nan 8.370 nan 0.000 0.470 195 K N 0.835 121.165 120.400 -0.118 0.000 2.155 195 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 195 K C 2.134 178.622 176.600 -0.187 0.000 1.052 195 K CA 0.557 56.773 56.287 -0.118 0.000 0.948 195 K CB -0.842 31.610 32.500 -0.080 0.000 0.728 195 K HN 0.187 nan 8.250 nan 0.000 0.448 196 I N 0.337 120.729 120.570 -0.297 0.000 2.353 196 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 196 I C 2.336 178.251 176.117 -0.338 0.000 1.119 196 I CA 0.758 61.760 61.300 -0.497 0.000 1.417 196 I CB -0.022 37.407 38.000 -0.952 0.000 1.078 196 I HN 0.174 nan 8.210 nan 0.000 0.421 197 L N 0.822 121.903 121.223 -0.236 0.000 2.201 197 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 197 L C 1.464 178.293 176.870 -0.068 0.000 1.105 197 L CA 1.066 55.829 54.840 -0.127 0.000 0.775 197 L CB -0.440 41.560 42.059 -0.097 0.000 0.913 197 L HN 0.446 nan 8.230 nan 0.000 0.440 198 D N -3.179 117.170 120.400 -0.084 0.000 2.462 198 D HA -0.028 4.612 4.640 -0.001 0.000 0.221 198 D C 0.437 176.688 176.300 -0.081 0.000 1.173 198 D CA -0.269 53.700 54.000 -0.051 0.000 0.831 198 D CB -0.119 40.656 40.800 -0.042 0.000 1.001 198 D HN -0.018 nan 8.370 nan 0.000 0.499 199 N N -0.154 118.466 118.700 -0.132 0.000 2.778 199 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 199 N C 0.801 176.214 175.510 -0.162 0.000 1.069 199 N CA 1.199 54.129 53.050 -0.199 0.000 0.831 199 N CB -1.745 36.556 38.487 -0.309 0.000 1.142 199 N HN 0.418 nan 8.380 nan 0.000 0.573 200 S N -1.033 114.596 115.700 -0.117 0.000 2.607 200 S HA 0.111 4.580 4.470 -0.001 0.000 0.224 200 S C 1.614 176.169 174.600 -0.075 0.000 0.969 200 S CA 0.378 58.526 58.200 -0.087 0.000 0.927 200 S CB 0.017 63.178 63.200 -0.065 0.000 0.772 200 S HN 0.471 nan 8.310 nan 0.000 0.533 201 I N 2.017 122.534 120.570 -0.089 0.000 3.176 201 I HA 0.077 4.247 4.170 -0.001 0.000 0.275 201 I C 1.862 177.970 176.117 -0.016 0.000 1.298 201 I CA 0.508 61.785 61.300 -0.038 0.000 1.445 201 I CB -0.078 37.889 38.000 -0.055 0.000 1.075 201 I HN 0.509 nan 8.210 nan 0.000 0.482 202 I N -1.498 119.035 120.570 -0.061 0.000 3.251 202 I HA 0.074 4.243 4.170 -0.001 0.000 0.277 202 I C 1.809 177.904 176.117 -0.036 0.000 1.268 202 I CA 0.478 61.745 61.300 -0.056 0.000 1.449 202 I CB -0.542 37.395 38.000 -0.104 0.000 1.083 202 I HN 0.051 nan 8.210 nan 0.000 0.464 203 R N 1.708 122.187 120.500 -0.035 0.000 2.791 203 R HA 0.415 4.755 4.340 -0.001 0.000 0.357 203 R C 0.003 176.291 176.300 -0.020 0.000 1.173 203 R CA -0.222 55.861 56.100 -0.028 0.000 1.060 203 R CB -0.907 29.373 30.300 -0.034 0.000 1.406 203 R HN 0.409 nan 8.270 nan 0.000 0.580 204 E N 0.000 120.194 120.200 -0.010 0.000 2.725 204 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 204 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 204 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440